smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C#C[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C#C	26189975	KLCLKOLLZKAMSI-OQSIWNGOSA-N	410.642	6.661	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)CCc2cccc(Cl)c2)c1	27721846	CLUBXFNODMJHLS-OAQYLSRUSA-N	417.980	5.854	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	34348680	KJJMHRHVXJHQBU-BWPITKIYSA-N	412.658	6.734	30	1	HKEF	biogenic
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@H](CO)C[C@H]4[C@]3(C)CC[C@@]21C	40431237	RRKSDDREVOXSJD-TXARQUJHSA-N	422.609	6.215	30	1	HKEF	biogenic,in-vitro
CCOc1ccccc1CN/C(=N\O)c1ccc(Oc2cc(C)cc(C(C)C)c2)nc1	72185829	YHMSHESAKXGCMJ-UHFFFAOYSA-N	419.525	5.630	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCCCC	138476141	MTSZDHFVGBEJLQ-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2cc(F)ccc12	587635442	LQISNXKMIWPOJL-HXUWFJFHSA-N	400.538	5.380	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)c(Cl)c1	587917252	FORJEQPFDBCBSE-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccco2)C=C1	1857536998	FSFDPPSYBABPJN-WUKNDPDISA-O	411.566	5.635	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)/C=C/C)C[C@H]1O	1857760554	VGMKRRGYTONKLW-FOWSJJJVSA-N	412.614	5.689	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)CSC[C@H]1O	38791578	PPIYXHMVYOAFHJ-AIJYFSLJSA-N	418.687	6.297	30	1	HKEF	
COc1ccc(C#Cc2cccc(CN(Cc3ccccc3)C(=O)NC(C)C)c2)cc1	66077148	HFTATOXSZLPRMO-UHFFFAOYSA-N	412.533	5.215	30	1	HKEF	
CCCC/C=C\CCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(OC)C1=O	85602716	BYLDTQOHQOUHQH-HJWRWDBZSA-N	418.574	6.133	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1	85910166	XJRRSOWGVGFWMW-UHFFFAOYSA-N	418.662	8.130	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	118934068	XSTJMWXLFJJPNE-MMUXUBNZSA-N	406.522	5.272	30	1	HKEF	
C=C[C@@H]1CN(CCCCCCC)CC[C@H]1CC(=O)Nc1cnnc2ccc(OC)cc12	139309488	UHZSCSLXGFFPAY-UXHICEINSA-N	424.589	5.062	30	1	HKEF	
Cn1cc(-c2[nH]c3ccc(F)c(Cl)c3c2-c2ccccc2)cc1/C=C/C(=O)NO	587631110	GVSNKZNTXUTVSQ-JXMROGBWSA-N	409.848	5.152	30	1	HKEF	
CC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1-c1ccc(Cl)cc1	653851586	YLNUWASNFCZHPL-UHFFFAOYSA-N	411.892	6.295	30	1	HKEF	
CN[C@@H]1CC=C2C=C3CC[C@]4(C)[C@H]([C@H](C)N=C(C)C)CC[C@]4(C)[C@@H]3CC[C@@H]2C1(C)C	2356426062	OGGMJUADVUDJGQ-YQOKKLCLSA-N	410.690	6.969	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356794030	KWNBMSBNWWKDPT-JVRDENGTSA-N	414.674	6.814	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1csc(-c2ccc(OC(C)C)c(C#N)c2)c1	38147456	WFLKTQXUFYJPRM-UHFFFAOYSA-N	405.519	6.067	30	1	HKEF	
C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	40848054	XVRFEJATNHSMCK-AXIPFUQESA-N	414.630	5.459	30	1	HKEF	
CN1CC[C@@H](Oc2cc(Nc3nc(-c4ccc(C#N)cc4)cs3)ccc2Cl)C1	45230144	ABGAPCFKGYQLRD-QGZVFWFLSA-N	410.930	5.162	30	1	HKEF	
O=S(=O)(/N=C(O)/C=C/c1cccc2ccn(Cc3ccccc3)c12)c1cccs1	45245689	TVIXEGZNIIFRJF-VAWYXSNFSA-N	422.531	5.110	30	1	HKEF	
C=C1[C@@H]2CC[C@H]3[C@](CC[C@H]4[C@](C)(C(=O)O)CCC[C@]34C)(C2)[C@@H]1OC(=O)/C(C)=C/C	195501806	BJWJSOYJPSJWKC-JHWUSGQOSA-N	400.559	5.528	30	1	HKEF	
CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@@]4(C)CC[C@]3(C)[C@@H]2C1	238733792	FLMDVQMCMIGPEK-XBECTBFPSA-N	404.594	7.163	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238751904	BJWJSOYJPSJWKC-PWUKETRJSA-N	400.559	5.528	30	1	HKEF	biogenic
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	255218957	HYALICAWDSDCPS-AUDDBQMLSA-N	412.658	7.022	30	1	HKEF	
CCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)(O)OCCCCC	299855975	BJTCXWWFNUGSCG-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCCC(=O)c1coc2cc(C#N)ccc12	587278806	LNNWOEWNJFDGPT-BQYQJAHWSA-N	407.598	8.525	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3c(-c4ccccc4)n(CC)c4ccccc34)c(C#N)c2c1	587642037	IYBPQARGXHGSMO-IBGZPJMESA-N	417.556	7.862	30	1	HKEF	
COc1ccc2c(c1OC)[C@@](C)(c1cccc(-c3cccc(C#N)c3)c1)N(C)[C@H](C)C2	962628206	LOEWDCNSKBTPLV-DNOBIOAJSA-N	412.533	5.382	30	1	HKEF	
CC1(C)C(=O)C2=C(O[C@]3(CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]2c2ccccc2)C(C)(C)C1=O	1857655949	ORDIPLSZZYDBSA-HCZIIOLESA-N	406.566	5.844	30	1	HKEF	
CCCCCC[C@H]1CC[C@H]2CC3=C(CCC[C@H]4CCNC(=N)N4)C(=O)C[C@]31C2(C)C	2356606605	WLDMEKAHOYZAFN-XNCCSTQDSA-N	413.650	5.725	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@]12C	2356612115	USXATQMTHNMKFR-BHKAQDGGSA-N	402.575	5.630	30	1	HKEF	
CCCCCCCC/C=C1\C[C@@H]([C@H](CO)OC(=O)C[C@@H](C(C)C)C(C)(C)C)OC1=O	34800418	DXONXLDQCDAVKZ-IJTVJCMQSA-N	424.622	5.591	30	1	HKEF	
CCCCCCCOc1ccc2c(c1)O/C(=C\c1ccc(C(F)(F)F)cc1)C2=O	38157604	VYIXNONGKHGKOI-STZFKDTASA-N	404.428	6.671	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCC[C@@H](O)c1ncc(-c2ccccn2)o1	43450506	HMCTTYLXWCOQBU-OPSAWKISSA-N	412.618	7.808	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)c(F)c1	43705717	XAWODKOHEOYWPV-UHFFFAOYSA-N	407.614	7.896	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SCC(C)C)=CC1=O	49778086	JRHVFNUSNXLPEX-CMRTURKBSA-N	400.628	6.527	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)cc1	96934178	RECZTVCDIURNFC-WLRTZDKTSA-N	421.880	5.506	30	1	HKEF	
CO/N=C(\c1ccc(Cl)cc1)c1cccc(COc2ccc(C(F)(F)F)cc2)c1	103273007	KRGWLSZROYJMDK-SZXQPVLSSA-N	419.830	6.337	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253688014	MSACRDQFQDDJGO-CGVJRYJCSA-N	406.010	5.616	30	1	HKEF	
CCN(CC)CCC/N=C(\C)Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12	299865258	TVNIBQGXSGDIKQ-UHFFFAOYSA-N	413.953	5.007	30	1	HKEF	
N#Cc1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c2cc1C#N	587082421	NPLWJMUJIKVETI-UHFFFAOYSA-N	405.848	5.842	30	1	HKEF	
N#Cc1cc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2cc1C(F)(F)F	587163039	FNAUMBLQVAKLNF-NVNXTCNLSA-N	413.399	6.243	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403627	PEGJTNAYLRSMCN-HHHXNRCGSA-N	415.662	8.173	30	1	HKEF	
O=C(c1c(-c2ccco2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F	587626737	ZMQORTXMPGNRMJ-UHFFFAOYSA-N	415.211	6.211	30	1	HKEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC	587801006	IMKHHPNXXMNPSJ-YEJXKQKISA-N	404.323	5.339	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)/C=C\c2ccccc2)c(C)c1	587902120	KTULMOQVVZASEZ-GDNBJRDFSA-N	401.893	5.709	30	1	HKEF	
Cc1cc(Nc2ccnc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1	1857550208	DCOUUMLVXBMTMP-UHFFFAOYSA-N	402.461	5.683	30	1	HKEF	
CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@@H]2c1cn(-c2ccccc2)nn1	1857631895	LHLANCWDOKUBPV-VWLOTQADSA-N	421.500	5.588	30	1	HKEF	
C=C(CCC(C)C)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356489489	ZWMAEMUAWWUYFO-VPXREVCBSA-N	424.713	8.233	30	1	HKEF	
CCC(C)=CC[C@H](C)[C@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1CC=C(C(C)=O)[C@@H]2C=O	2356701052	SIEMXPANVZCAJE-CNFWDFFASA-N	402.575	5.457	30	1	HKEF	
COc1ccc(C(=O)N(O)[C@H](C)c2ccc3oc(-c4ccccc4)cc3c2)cc1OC	13738953	BHSYNSAOHRDZIS-MRXNPFEDSA-N	417.461	5.710	30	1	HKEF	
N#Cc1c(O)nnc(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)c(Cl)c1	17174823	XGNWXZMRWSOZOU-UHFFFAOYSA-N	411.075	6.001	30	1	HKEF	
CCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(Br)c2Cl)c1	27427007	UBOIYBWJVOCZSU-UHFFFAOYSA-N	412.784	5.469	30	1	HKEF	
C=CCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S	45506345	AFRPRVFZJKGBTR-UHFFFAOYSA-N	400.503	5.208	30	1	HKEF	
CCCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1	71333293	ZZTBNXDDDGFULL-JXMROGBWSA-N	405.288	5.238	30	1	HKEF	
C=C1C=C2[C@@](C)([C@@H](C)CC[C@@]23CC[C@@H](C[C@H](CO)Cc2ccccc2)C3)[C@H]2[C@@H]1C2(C)C	85545187	JTVMDZZWVSUCJZ-CRPWPCBBSA-N	418.665	7.219	30	1	HKEF	biogenic,in-vitro
C=C[C@](C)(/C=C/[C@@H](C)CC/C=C(\C)CCC=C(C)C)CC/C=C(\C)CCC=C(C)C	85598528	LRCNPQXZCZKGDI-FPSOVQNNSA-N	410.730	10.317	30	1	HKEF	in-vitro
CCOc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1=C(O)CC(C)(C)CC1=O	87672124	RQQOYYIPVISMHP-OAQYLSRUSA-N	410.510	5.406	30	1	HKEF	
O=C(/C=C/c1ccc2ccn(Cc3ccccc3)c2c1)CC(=O)CCc1ccc(O)cc1	168015619	CTXIJCIUFMEGDD-XNTDXEJSSA-N	423.512	5.570	30	1	HKEF	
C[C@@]12CC[C@@H]3[C@H](CCC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253693052	XSTJMWXLFJJPNE-MSFKYORJSA-N	406.522	5.272	30	1	HKEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)NCC3CCCCC3)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	473153365	BCTYXZQWWXNKEU-RJXYDRFNSA-N	411.630	6.688	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(Br)c(F)cc3[nH]2)c1	587231046	QUHTVBVZFFUCPA-UHFFFAOYSA-N	422.261	5.010	30	1	HKEF	
CCCCCCCCOc1cc2nc(-c3cncc(N)c3)[nH]c2cc1Br	587253704	GXJZOCLYAPAUMC-UHFFFAOYSA-N	417.351	5.709	30	1	HKEF	
C[C@H](C(=O)O)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626762	WYHMVAAWIQBZRY-QMMMGPOBSA-N	419.296	6.200	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2cccc(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587728568	FJNHHOMCUFAPIY-QAJFTPDKSA-N	405.286	5.055	30	1	HKEF	
CCCCCCC[C@H](C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)SC	587841601	RNTWFHPHKMIETM-YXJHDRRASA-N	416.444	6.646	30	1	HKEF	
CSc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2s1	587898393	HIQNUUAZRLTZLC-UHFFFAOYSA-N	421.374	5.035	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1cccc(C(F)(F)F)c1Br	587913994	RRLSUIFDVKSBPY-UHFFFAOYSA-N	403.625	5.724	30	1	HKEF	
COC(=O)c1ccc(Oc2ccc3nc(/C=C\C(=O)c4ccc(C)cc4)[nH]c3c2)cc1	587965172	HVMUSJWBAHBPCM-YPKPFQOOSA-N	412.445	5.346	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1[C@H](C=O)SCc1ccccc1	963187098	HMVPJGKRUUSROQ-UODIDJSMSA-N	412.558	5.352	30	1	HKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)OCC)[C@@H]3C(C)(C)CCC[C@]23C)O1	2356418297	FILGVOQOQVKXAJ-IEPHCVCESA-N	420.590	5.218	30	1	HKEF	
CC(C)C(C)(C)C#C[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356536203	QYNJFMAOIGSDFO-DCFYKADYSA-N	410.686	7.248	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	2356557235	GWOJEBBIUBQRCS-RRBROUQISA-N	412.702	7.635	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC=C2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356590020	BGVRLHTZYLTSAD-WVZMHJOSSA-N	406.654	7.561	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccccc1	2356626892	NRBHIAVGJGXTDR-BJKOFHAPSA-N	409.594	6.033	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@H]1OC(=O)[C@@H](C)CC	2356665293	AZVKLIRHDVAFGU-GILNTHARSA-N	418.574	5.040	30	1	HKEF	
CC(C)=CC[C@H](O)C(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O	2356798659	STDYOAZZLUGFNC-SANMLTNESA-N	410.598	6.518	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)/C(=C/CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	13909419	WAQLIOVKGGWXKO-BSEONHEZSA-N	400.603	5.379	30	1	HKEF	
CCCCCCCCCO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	43481986	JIDLBOZHSYJHRV-NRFANRHFSA-N	422.978	6.023	30	1	HKEF	
CCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1	45334664	JZYCIJUPZNMOIV-UHFFFAOYSA-N	413.890	5.330	30	1	HKEF	
Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1N	53244006	QPQNILGWCODIRR-UHFFFAOYSA-N	423.314	5.638	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C(C)=C\C	238756033	MCKZPYXLYSTBTP-LDMSJRDGSA-N	400.559	5.694	30	1	HKEF	
CCCCCCCCSC(=S)N1CCN(C(=S)Nc2ccccc2)CC1	299857117	COAOHSPXKGEEOM-UHFFFAOYSA-N	409.690	5.380	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(F)cc1	1857637790	GQWQWBAYCVIEHM-QHCPKHFHSA-N	422.610	6.132	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356569054	HTCJGXGLMIWOCW-GHFCAFJSSA-N	414.674	6.526	30	1	HKEF	
C=C(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356576348	WYSHMFALCILQPO-PPWWMJEESA-N	424.669	7.188	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CCC5=C(C(=O)CCC5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	2356766315	WBPZBQQWODTWOX-VIFJTDLLSA-N	424.713	8.521	30	1	HKEF	
C=C(c1ccc(Sc2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1	1892240	VBBBAIRVFNYIBU-UHFFFAOYSA-N	407.623	6.904	30	1	HKEF	
CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C	34800310	OYPYXQXNEBSSGB-URXFXBBRSA-N	403.607	5.291	30	1	HKEF	
C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1	40420923	PWZPBZQTTHOCIS-HHHXNRCGSA-N	414.593	5.688	30	1	HKEF	in-vitro
CC1=C(CC[C@@H](C)CCC[C@@H](C)CC[C@@H](C)CCCCC(C)C)C(=O)[C@H](C)[C@@H](C)C1	238738394	ZHVMTWBQNOFIAG-LRDHLHFSSA-N	418.750	9.403	30	1	HKEF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1	253652057	VDBGEUWGVDZUOW-OOIQZMFUSA-N	412.577	6.534	30	1	HKEF	
COc1cc(Cl)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877533	AAJQGRWKRLBMQK-UHFFFAOYSA-N	417.119	5.019	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccc(Cl)c(N)c3)[nH]c2c1	587907191	GECIWLRWWOGWQX-UHFFFAOYSA-N	408.288	5.527	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)ccc(C)c2[nH]1	587965051	MTGGRIBKOFCMNQ-UZOVGKRBSA-N	420.641	7.116	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccsc1)N2C	653719890	HKIHOAMUQYITIL-NRFANRHFSA-N	401.576	5.387	30	1	HKEF	
CCCCCCCC(=O)Nc1ccccc1[C@@]1(C)NCCc2nc3ccccn3c21	962990726	UDMUVUIHSLJWNB-RUZDIDTESA-N	404.558	5.043	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963190494	FWQUGZMCJXQUMD-IHLOFXLRSA-N	422.616	7.414	30	1	HKEF	
O=C1C(O)=C([C@@H](c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)C(=O)c2ccccc21	1772578303	WVWZDUZSNYDZHH-NRFANRHFSA-N	424.412	5.099	30	1	HKEF	
CC(C)(C)c1nn2c(=O)cc(-c3cccc(C#N)c3)[nH]c2c1-c1ccc(Cl)cc1	1857533645	XITQCDQBQDATMF-UHFFFAOYSA-N	402.885	5.179	30	1	HKEF	
O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4ccccc4)c(F)c3)CCCC2)cc1	1911586205	BBKIGCAWJALKSX-UHFFFAOYSA-N	418.468	5.062	30	1	HKEF	
COC(=O)CCCC#CC=CC=CCCC=C(Br)C=CBr	2356473838	SBAAQTQXNJMZQF-UHFFFAOYSA-N	416.153	5.413	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C	2356478611	KVMYKLHJBYIOKD-BEBFILCJSA-N	412.658	6.542	30	1	HKEF	
CC=C(C)[C@]1(OC)C[C@@H]2C3=COC(C=C[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@]2(C)O1	2356690775	KFQCGBJJOYTCQU-CIRVYTKBSA-N	404.934	5.566	30	1	HKEF	
C=C1CC[C@]2(C)[C@@H](C)CC[C@@H](O)[C@]2(CCC=C(C)C)[C@H]1Cc1c[nH]c2ccccc12	1620447	BSSPRCKKWJRAJZ-HBDSXALQSA-N	405.626	7.207	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	13651818	JIWWLRVXSNPYSO-BACAPVEPSA-N	406.566	5.194	30	1	HKEF	
N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	13802107	OSDSLNPPYDCJQQ-SFHVURJKSA-N	403.353	5.364	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	27299331	BJYLYJCXYAMOFT-BNBOYBSSSA-N	416.646	5.561	30	1	HKEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccccc1Cl	29486765	RHXWEURZMNLVPU-QGZVFWFLSA-N	402.976	5.262	30	1	HKEF	
CCCCCCCC/C=C1/C[C@@H]([C@H](CO)OC(=O)CC(C(C)C)C(C)C)OC1=O	34800426	DPMZWQWNCUJRDN-OAJFKOFXSA-N	410.595	5.201	30	1	HKEF	
CCCCCCCCC(=O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O	38153049	VQLDSJWNIAEWNF-UKTHLTGXSA-N	419.521	6.455	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(OC)ccc32)cc1	43523818	OGADFRWIMUVJQE-UHFFFAOYSA-N	407.554	6.201	30	1	HKEF	
N#Cc1ccc(CNCCCCCCCNCc2ccc(-c3ccccc3)cc2)cc1	45195852	LANHDDKXARLJKP-UHFFFAOYSA-N	411.593	6.055	30	1	HKEF	
N#Cc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1	49033042	WAHWONDMCIYHBM-UHFFFAOYSA-N	407.473	5.023	30	1	HKEF	
CCCO[C@@H]1CCCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21	101099977	NEMWODFZWVJHSL-NWJFTTBMSA-N	408.542	5.226	30	1	HKEF	
O=C(NCc1ccccc1)N(Cc1cccc(C#Cc2ccccc2)c1)c1ccccc1	473100648	JBFJRTPVUFETBR-UHFFFAOYSA-N	416.524	6.003	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Nc2ccccc2C#N)c1C	587899979	KIKNZRHNBGJERF-UHFFFAOYSA-N	400.865	5.181	30	1	HKEF	
COc1ccc([C@H](c2ccccc2)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1	587933085	JQMXINAVGWNICC-FQEVSTJZSA-N	418.294	5.386	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1cccs1)N2C	653743790	UWWRFVZRXFROOL-NRFANRHFSA-N	401.576	5.387	30	1	HKEF	
C[C@@H](CC=CC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356375867	KSNLRAICCKNAFF-CZCQBSRQSA-N	414.630	5.459	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H](OC(=O)C(C)=CC)C3	2356482025	FYVXMHJKDSXVAE-CXOJTIBISA-N	400.559	5.528	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@H]1C)C(=O)C=C(OC)C3=O	2356607066	OOGVVQMYQYWZGB-PXJNRBPISA-N	424.537	5.503	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC=C2[C@]1(C)CC[C@@]13O[C@]21C(=O)C[C@H]1C[C@@H](O)CC[C@@]13C	2356805856	ZYNABBZEOWILAN-BHQDVEQXSA-N	414.630	5.843	30	1	HKEF	
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)[C@@H](O)[C@@H]1O	5566825	OQQHXXWYMQPCJH-VXKWHMMOSA-N	412.578	5.031	30	1	HKEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)C(=O)C1	40879234	GICZYFRIWCFCCG-LJQANCHMSA-N	400.902	5.034	30	1	HKEF	
Cc1ccc(/C(=N/O)N2[C@H](C)CCC[C@H]2C)c(Oc2cc(Cl)ccc2Cl)n1	101828383	RZUXSNTYTUUQID-WEBHAZSXSA-N	408.329	5.888	30	1	HKEF	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2	103214720	HPLWAHWEVNRTDU-GOSISDBHSA-N	423.262	5.087	30	1	HKEF	
C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)C)c2ccc(O)c(OC)c2)c(OC)c1	206028341	AKKUXKMHUXEOQO-MWTRTKDXSA-N	416.514	5.080	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@]3(O)CC[C@@]21C	261522560	QIPMNTFZFUFTDE-BCBAPGJRSA-N	416.646	5.635	30	1	HKEF	
CC(C)(C)Cc1c(C#CC2CCCCC2)sc(N)c1C(=O)c1ccc(Cl)cc1	299828169	SJCKVVNZGZQGAG-UHFFFAOYSA-N	414.014	6.735	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1	586910368	OQMISJWRWDQHIJ-IBGZPJMESA-N	412.427	5.370	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587400696	NKNVLCMNBRGDOJ-WIOPSUGQSA-N	406.526	5.319	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1	587571533	LQVYRBAABCZMMY-SQHAQQRYSA-N	419.436	5.634	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775073	YSTHHLCPHHEASN-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(CNc2ccc(NC(C)=O)cc2)cc1	587905871	LHKFRESAJKVJLA-UHFFFAOYSA-N	404.897	5.319	30	1	HKEF	
COc1ccc2c(c1)[C@](c1cccc(C#N)c1)(C1CC1)N(Cc1ccc(F)cc1)CC2	963300404	DWBUXGROAHEZDC-HHHXNRCGSA-N	412.508	5.418	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3cccc(Cl)c3Cl)C2=O)c1OC	1857764369	DLAVIYMOABFFBR-WSGPNKEYSA-N	403.305	6.231	30	1	HKEF	
S=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)N1CCCCC1	1857767665	QFFRTYRCUNAHGR-NJNXFGOHSA-N	407.583	5.390	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356313262	VHFQNPBWBVKOOM-JSMPPCJXSA-N	415.662	6.829	30	1	HKEF	
CC(C)=CC[C@@H]1C[C@@]2(C)C(=O)C(C(=O)C(C)C)=C(O)[C@@](CC=C(C)C)(C2=O)C1(C)C	2356458569	OBDNMPSJTNWMIZ-LROUJFHJSA-N	414.586	5.927	30	1	HKEF	
CC[C@H](C)O[C@@H]1C[C@@H]2O[C@]23Cc2occ(C)c2[C@H](OC(=O)[C@H](C)CC)[C@@]3(C)[C@@H]1C	2356503963	AJLQIFIQMFWIEX-FGZQHQKDSA-N	404.547	5.142	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(N)C1=O	2356795527	MEBKDFRQMJTYET-GATLDECVSA-N	412.618	5.900	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	34582544	IEKSXMCTPPBIAY-GVPYTFFNSA-N	416.646	5.683	30	1	HKEF	
N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)C2	34885358	UTWPJJAQZQMWKS-UHFFFAOYSA-N	423.580	5.324	30	1	HKEF	
CCCC(=O)O/N=C(/C)N1N=C(C)C[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	40392742	KDJMBGQUGRDAQJ-XIIPJFCMSA-N	411.477	5.204	30	1	HKEF	
CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc3c(c2)OCO3)N1	43574876	UJIOPOQTZVLCQG-WMZHIEFXSA-N	420.619	5.156	30	1	HKEF	
Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Br)cc2)c(O)c1O	49055250	BCLGQQKRFXNLSM-QJOMJCCJSA-N	416.246	5.069	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1	72184088	TUMQAEUNSZXODX-WBVHZDCISA-N	413.587	5.844	30	1	HKEF	
CCCCc1[o+]c(CCc2ccc(O)c(OCC[C+]3C=C(C(C)C)C=N3)c2)c[c-]1CO	85624421	OPBPMQDCVHZDSP-UHFFFAOYSA-O	424.561	5.573	30	1	HKEF	biogenic,in-vitro
C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccccc1OC(C)C	104071119	OKGSLMHHAUKVGH-QFIPXVFZSA-N	409.526	5.647	30	1	HKEF	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	140448430	AZXZUBZBLNFUPF-LEIWMXFBSA-N	412.614	5.922	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2cccc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587728565	FJNHHOMCUFAPIY-MRRFBWAASA-N	405.286	5.055	30	1	HKEF	
COc1ccc2c(c1OC)[C@](C)(c1cccc(-c3cccc(C#N)c3)c1)N(C)[C@@H](C)C2	962628211	LOEWDCNSKBTPLV-MYUZEXMDSA-N	412.533	5.382	30	1	HKEF	
COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1	1772607677	CUEDXJJRHDRMAY-FVXNJELISA-N	411.476	6.133	30	1	HKEF	
CCCCCCC[C@H](O)CCCCCC[C@@H](C(=O)O)[C@H](O)CCC1(O)CCCC1	2356361925	BQNMPYGPOPCGOW-BHDDXSALSA-N	414.627	5.195	30	1	HKEF	
N#Cc1cccc(NC(=O)Nc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1	13475771	UQQDLUOGPPFJFE-UHFFFAOYSA-N	424.548	5.657	30	1	HKEF	
N#Cc1cnc2ccc(NC(=O)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1	40753031	PONDILIRNRQAGA-UHFFFAOYSA-N	416.843	5.895	30	1	HKEF	
C=CC(C)(C)c1cc2c(OC)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@H]1O[C@@H]31	43070819	XDQCLLKHRXAJJW-SFTDATJTSA-N	410.510	5.340	30	1	HKEF	
CC1=CC(=O)C=C(C/C=C(\C)CC(=O)/C=C(/C)CC/C=C(\C)Cc2cc(C)co2)C1=O	44386753	GWMQARFDFFCDBM-RMYBHBTPSA-N	420.549	6.123	30	1	HKEF	
CC(=O)c1cccc(-c2ccc(-c3cn(CC#N)nc3-c3cc(C)cc(O)c3)cn2)c1	45298740	OJPCOFSIAJCYOO-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
COc1cccc(CN/C(=N\O)c2ccc(Oc3cc(C)cc(C(C)C)c3)nc2)c1	72186133	BIUBYZJRKUEMAL-UHFFFAOYSA-N	405.498	5.240	30	1	HKEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)cc(OC)c1	95597192	VALHLOXXMQSXQS-ODPUSEOTSA-N	413.311	5.686	30	1	HKEF	
COc1ccc(OC)c(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2-c2ccccc2)c1	103220685	PMHCDEOSOPJNBF-FOCLMDBBSA-N	424.500	5.761	30	1	HKEF	
CC(C)=C(C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	255251102	OCEMQHKUYOWWJB-FBYBFBSVSA-N	410.642	6.798	30	1	HKEF	
CCCCCCCOc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587107694	TWCGXLSGDIADTP-UHFFFAOYSA-N	421.540	7.462	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775355	ZJHAZESEEDVOKN-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc3ccccc3s2)N1	587858074	OUZJDESTHCFBEY-MPBGBICISA-N	415.331	5.494	30	1	HKEF	
CCCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=N)n2CCCc1ccccc1	1857536792	ZOLYNGGDFKAUTF-UHFFFAOYSA-N	420.601	6.161	30	1	HKEF	
C=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](C)CC[C@]34C)[C@@H]1[C@H](C(=C)C)CC2	2356405672	AKUYURNRLXSOLV-XHGKVCLCSA-N	422.741	9.076	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@H]1C	2356414369	JPUAKFAZBBXKGI-PUTTUUDUSA-N	420.681	8.073	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@]3(O)[C@@H](O)C[C@]21C	2356418320	GBAGTCNHJJTJIL-SWFZCWCXSA-N	424.625	5.545	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@@H](C[C@@H](OC)C(=C)C=C(C)CC=C(C)N=C)OC)OC)OC	2356560696	BNWWMIVGZDLKTC-JLLPCOHGSA-N	407.595	5.290	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	2356601230	ONLWBSUVTLKLAP-HCBJAHLUSA-N	422.697	8.153	30	1	HKEF	
CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)C(O)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356814918	CMLZDKDAKFTMCR-ZAEXJDIXSA-N	424.669	7.815	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3cccc4c3Oc3ccccc3S4)C2)cc1	36382236	BIIIQELVVFJDTC-QGZVFWFLSA-N	400.499	6.482	30	3	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1ncn(-c3ccc(F)cc3)c1N2	5503614	YXHIWUDDHCFYPI-KWLALQDESA-N	419.544	5.470	30	1	HKEF	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1c2ccccc2COc2ccc(C#N)cc21	13735242	VIDOBCZEQCDCFR-AREMUKBSSA-N	424.544	6.468	30	1	HKEF	
C=CC[C@@H](CC[C@@]1(C)C[C@@H]1[C@H]1C[C@@H]1CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC	29558164	UPLRSEKDEZYHFS-SNVMEHMWSA-N	401.660	6.526	30	1	HKEF	
C=CC[C@@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1	36175800	QYZZHKZREHQWLD-VFNWGFHPSA-N	410.913	6.054	30	1	HKEF	
CCCCCCCC[C@@H](C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C	36349788	NTYMBFYAPNSUMM-LJQANCHMSA-N	404.595	7.331	30	1	HKEF	
CCCCCCCCCCCCCCCCSC[C@H](C[N+]1(C)C=CC=C1)OCC	43799368	NCJXNRGTXMOVCA-SANMLTNESA-N	424.759	8.094	30	1	HKEF	
O=C(Nc1c(Cl)cccc1Cl)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573632	WFMGURAMNBLUKD-UHFFFAOYSA-N	423.062	5.541	30	1	HKEF	biogenic
N#Cc1ccccc1N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1	103232468	FUCHTSBIUIZRIS-UHFFFAOYSA-N	422.454	5.779	30	1	HKEF	
CCCCCCCCCCN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@@H]2C	299846918	KMQWUQLUJSFZAX-WTWMYVDVSA-N	419.653	7.086	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)cc(-c3ccc(C#N)cc3)c1)CC2=O	587471090	YWCFZFROEQYIKX-RUZDIDTESA-N	413.473	5.598	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12c1c(F)cccc1C[C@H]1CCCN12	963109009	UCOLNCKASVMGAS-WMVAVLGLSA-N	420.572	6.079	30	1	HKEF	
CC(C)(C)[C@]1(Cc2nc(O)cs2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963199284	XIMDAZPZHPYJPX-OFVILXPXSA-N	417.578	5.456	30	1	HKEF	
CC(=O)[C@@H]1CCc2ccccc2[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963202017	HIAVAUVLFWVREZ-HNPKZYAISA-N	406.529	5.205	30	1	HKEF	
CCCCCCCCCCCCCC(=O)Oc1ccc(C=Nc2ccccc2)c(O)c1	2356835335	KQYXQZVTLRQLSE-UHFFFAOYSA-N	423.597	7.749	30	1	HKEF	
C[C@@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)/C(O)=N/Cc1ccccc1	12749274	JASNIWFWULBLPR-DYESRHJHSA-N	403.551	5.496	30	1	HKEF	
CCCCCCCC/C=C1\C[C@H]([C@H](CO)OC(=O)C[C@H](C(C)C)C(C)(C)C)OC1=O	34800419	DXONXLDQCDAVKZ-GGDGQKTFSA-N	424.622	5.591	30	1	HKEF	
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(C)c1C	45259647	UXENQBVBRWWYAI-UHFFFAOYSA-N	416.399	5.710	30	1	HKEF	
COc1ccccc1CN/C(=N\O)c1ccc(Oc2cc(Cl)ccc2Cl)nc1	72183496	ZFUXBLLLSBNGCV-UHFFFAOYSA-N	418.280	5.115	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)c1ccccc1	85773059	UTLRNQJMWYPIEJ-AREMUKBSSA-N	402.663	8.272	30	1	HKEF	endogenous,in-man
CON=C1[C@@H]2CC(C)C[C@@H]1[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	102045221	HUUQWXSFHOENTK-LDENHWSHSA-N	403.353	6.044	30	1	HKEF	
CCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	103043318	VHDKVFLUCCEYNH-LDNJAJMQSA-N	414.698	7.913	30	1	HKEF	
CS(=O)(=O)O[C@H]1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1	103247414	WJCRFDMJISZXHA-VHQJYJOSSA-N	415.530	5.072	30	1	HKEF	
CO/N=C(\c1ccon1)c1ccccc1COc1cc(Cl)cc(Cl)c1Cl	103281165	LZLPQEQXUHERMD-NKFKGCMQSA-N	411.672	5.613	30	1	HKEF	
O=S(=O)(Nc1ccccc1/N=C/C1=C(O)c2ccccc2CC1)c1ccccc1	104701460	AMVFUGATZFGDTI-LFVJCYFKSA-N	404.491	5.105	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C	137555083	NEUGPJADIYLTOQ-FQNIUHJTSA-N	414.674	6.766	30	1	HKEF	
Cc1ccc(COc2cccc(-c3cn(-c4ccc(C(=O)O)cc4)cc3C#N)c2)cc1	200850462	LZTMSPBWVMLSHS-UHFFFAOYSA-N	408.457	5.602	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)CC[C@H](O)[C@]23C)[C@@H]1CNC(=N)N	238737085	YFYZOMDKMZGTIY-XBPNYNHFSA-N	415.666	5.072	30	1	HKEF	
O=C(OC[C@@H]1CC#CC=CC#CCC1)c1cc2c3ccccc3c3ccccc3c2[nH]1	299805845	OPTMBWJYLZGWLC-HXUWFJFHSA-N	403.481	5.994	30	1	HKEF	
Cc1ccc([C@@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1C	299854613	AGVOPBKLIGKNSO-RUZDIDTESA-N	420.512	6.242	30	1	HKEF	
CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O	299871020	XNVUMBVVOWEUDD-NKIVDZICSA-N	406.522	6.256	30	1	HKEF	
C=CCn1c(C)cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1C	587628600	WYWBHDSITPAORB-UHFFFAOYSA-N	411.349	6.349	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1	587901966	CAEDLSNAAODFLV-XYOKQWHBSA-N	418.876	5.359	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(I)cc1C	587917126	AISMQYRZVQDIFG-UHFFFAOYSA-N	417.073	5.315	30	1	HKEF	
CCCCCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1	1772630683	KWKUAVGGUGQUJO-YZSQISJMSA-N	415.607	5.455	30	1	HKEF	
CC[C@H]1C[C@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1C(C)C	2356460717	GUPCIJISTUEQPS-KNVLBDCOSA-N	410.686	7.699	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2356680166	XQVFLLMCNGKXSM-IIBYNOLFSA-N	424.493	5.535	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]2CC[C@@]13C	2356761939	NMGBSMCZPMYTKL-RXUVWSQBSA-N	424.625	5.929	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1cnn(-c3ccccc3)c1N2	5883698	GGKVGSFKHSTURK-PXWZRECTSA-N	401.554	5.331	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NCC(=O)O	38152009	GZIUKGOPJULRHX-XMMPIXPASA-N	405.623	6.337	30	1	HKEF	
CC(C)c1nc(C(F)(F)F)cn1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	43511426	GSPJCRATEMVZTA-UHFFFAOYSA-N	420.275	5.327	30	1	HKEF	
CCOc1ccc([C@H]2N[C@@H](c3ccc(OCC)cc3)[C@H]3CCC[C@@H]2C3=NOC)cc1	71318140	POWOIBNFERQRHL-NVPYSNMXSA-N	408.542	5.288	30	1	HKEF	
C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21	84742418	FEUNOVMYZWJRQJ-UHFFFAOYSA-N	400.522	5.786	30	1	HKEF	
COc1ccc(C(=O)C[n+]2ccn([C@H](C)c3ccc4oc5ccccc5c4c3)c2)cc1	96914445	ATFMLLWMEFYHDO-GOSISDBHSA-N	411.481	5.176	30	1	HKEF	
CCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1	101594306	GEOZVEILQGZHSF-TXXUCJGISA-N	413.591	5.066	30	1	HKEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CCC#N	195479238	PLIOMNQPWDHIAV-WJGLBBAVSA-N	407.630	5.144	30	1	HKEF	
C=C(C)[C@H](/C=C\[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)CC	255287772	ZTJFINKUHDHOSM-QVWOWMNCSA-N	410.686	7.721	30	1	HKEF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587072012	ONDDPMBKQBETPD-LEDBNEQSSA-N	407.304	5.979	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(C(=O)CC#N)c2C)cc1	587906821	UGRBGOGKDAXGBV-UHFFFAOYSA-N	402.881	5.252	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccc(C)cc1)N2C	653721746	LXSWPOFQJMGBJG-DEOSSOPVSA-N	409.574	5.634	30	1	HKEF	
CCCCCCCCc1ccc([C@]2(C)NCCc3cc(-c4ccccc4)ccc32)cc1	962673597	ZEPUEROWCDDARN-PMERELPUSA-N	411.633	7.666	30	1	HKEF	
COc1cccc([C@]2(CCCCC#N)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1	962715125	VEYSGEKYLKGGKY-CJFMBICVSA-N	424.585	5.525	30	1	HKEF	
COc1cccc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2c[nH]c3ccccc23)c1	1772613727	NNXPCSUYLLFIMP-JOCHJYFZSA-N	409.441	5.200	30	1	HKEF	
CCCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1	1857559483	VIMZKBPZLGUURM-UHFFFAOYSA-N	404.973	5.778	30	1	HKEF	
COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(O)cc3)c2)c(F)c1	1857757542	BKDMFRXCWWKDFG-IWOOQVRJSA-N	420.436	5.077	30	1	HKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@@](C)(O)[C@H]1Cc1c(O)c(Cl)c(C)c(C=O)c1O	2356323711	MEIPUVUACMMZNC-BTCOZLQPSA-N	406.950	5.494	30	1	HKEF	
CC(C)[C@H](C)[C@@H]1O[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356594782	ZPODYVOEXOEZAC-QJLRDEQJSA-N	414.674	6.622	30	1	HKEF	
CC1(C)C=Cc2c(ccc(C(=O)C=Cc3cc(O)c4c(c3)C=CC(C)(C)O4)c2O)O1	2356650545	JIQHAMDPLDKKBS-UHFFFAOYSA-N	404.462	5.362	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@@H]1CCC(C)=CC(=O)O	2356774137	RFGKNIQKUIOMJZ-WLAGUEDKSA-N	418.574	5.057	30	1	HKEF	
C=CC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1F	40848031	DFKAEFFRRKJWIG-AXKQXYKKSA-N	420.271	5.346	30	1	HKEF	
CCCCCCCCN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O	44323908	XTRSXUZGIWXJTF-UHFFFAOYSA-N	400.469	5.121	30	1	HKEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C(C)=O)cc3)c2)c1	45298421	HOPFMNDONOHZQZ-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCCCC3)o2)ccc2[nH]ccc12	45320090	GHCPXYAHSHXFSC-UHFFFAOYSA-N	411.509	5.733	30	1	HKEF	
CCCCCC#CC[n+]1ccn(CCCCCCCCCCCCCCCC)c1C	66105054	GZMBLQZGRKTGNR-UHFFFAOYSA-N	415.730	8.149	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)C(C)(C)[C@@H](O)COC(C)=O	73163363	PLWJRZZCTWJWRR-DEOSSOPVSA-N	412.655	6.767	30	1	HKEF	
COc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4)cc3)sc2c1	73240242	RZTPTUDZAKYNHG-QRVIBDJDSA-N	409.898	6.197	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCC1CCCCC1	85930142	NOUDABILYBTVKT-GDLZYMKVSA-N	422.782	10.140	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCc1ccc(CSCC(=O)C(F)(F)F)cc1	103177261	OVXPYZLCLGROCA-UHFFFAOYSA-N	402.566	7.515	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	238735469	PLRPCQBSVPIXPU-HKHKHGNYSA-N	402.575	5.305	30	1	HKEF	
CCCCCCCCCCN1C=C/C(=C/C=C2/C(C)=Nc3ccccc32)c2ccccc21	367722001	BECCUXRGRXYOOJ-DQIQZUARSA-N	424.632	8.734	30	1	HKEF	
C=CCc1cccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12	587017675	OWWUCTJHMHZNDT-UHFFFAOYSA-N	416.369	5.830	30	1	HKEF	
N#Cc1cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2cc1C(F)(F)F	587272222	QEHBYOXMAGDMNB-UHFFFAOYSA-N	424.338	5.821	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O	587437750	ACMLMAWXLRENAM-BNIKKZEQSA-N	419.521	5.062	30	1	HKEF	
C=C(C)COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587593976	JTRWWVJHDAKMRR-RCZVLFRGSA-N	418.445	5.059	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(/C=C\C(=O)NO)n(C)c3)c(-c3ccccc3)c2c1	587640907	CNUUBZVVYOQHRK-QAAVPBIRSA-N	413.521	5.873	30	1	HKEF	
CCCC[C@](C)(N)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882512	DKKYYLUWGSIGHL-QHCPKHFHSA-N	417.380	5.068	30	1	HKEF	
CCCCCCC[C@@H]1C[C@@]2(C=C(C)[C@H]1C(=O)OCC)NCCc1c2sc(C)c1C	963011209	OKRZURDTJSGRMY-QFZWGZQFSA-N	417.659	6.212	30	1	HKEF	
COc1cc2c(cc1OC)[C@@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963200692	FNGSATNUYUYLTD-RPLLCQBOSA-N	410.517	5.017	30	1	HKEF	
C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356537563	XCAKPWXDUSEAEH-LAWTUVKMSA-N	411.630	5.495	30	1	HKEF	
CC(C=C[C@]1(C)[C@@H](C)C=CC(=O)[C@@H]1C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O	2356657967	ZLAQYJKDQSZARB-LZDHAAFVSA-N	402.918	5.335	30	1	HKEF	
C#CCOc1ccc2c(c1OC)-c1ccc3c(c1[C@H](CC=C)O2)C(C)=CC(C)(C)N3	13493638	BBNUFIDEQWMAMG-IBGZPJMESA-N	401.506	5.991	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@H](C[N+](C)(C)CCO)OC	14232515	FSOCEZQAGMSHAE-DEOSSOPVSA-N	402.684	5.568	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	39181597	NPYUVHAUZSFXEB-FTOFJUPPSA-N	424.669	7.505	30	1	HKEF	
CCCCCCCC/N=C\N1CCC([C@H](c2ccccc2)c2ccc(OC)cc2)CC1	43439864	IQAXPGYCYWUFEL-YQWVNVRVSA-N	420.641	6.928	30	1	HKEF	
CCCCCCCCCCCCCCCCSC[C@@H](C[N+]1(C)C=CC=C1)OCC	43799366	NCJXNRGTXMOVCA-AREMUKBSSA-N	424.759	8.094	30	1	HKEF	
C=CCc1cc(C)ccc1/C=C\C=C\C=C\C(C)=C\Cc1oc(=O)c(C)c(O)c1C	238740697	ARHKDUDFZQVXES-YCJBLCOXSA-N	402.534	6.314	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	238756451	GDTCMKSKBJMNJH-XHUXYQMSSA-N	414.674	6.814	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCc3ccsc3C#N)cc1)CC2=O	587493344	GEEMBNVRFUUXQL-JOCHJYFZSA-N	419.502	5.563	30	1	HKEF	
O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1cccc(Br)c1O	1772588517	ZZLSBNZNTSBIOQ-VOTSOKGWSA-N	421.088	5.295	30	1	HKEF	
COc1cccc(Cn2cc(CCc3ccc(C(=O)/C=C/c4ccccc4)cc3)nn2)c1	1857620781	FNLAPXQVJMCRMP-GHRIWEEISA-N	423.516	5.016	30	1	HKEF	
CC=C(C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@](C)(OCCCC)NC1=O	2356339159	GWCZUVDYXOILJA-HGOUOESLSA-N	413.602	5.211	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@@H]1O[C@@H](OC(C)C)CC1=COC(C)=O	2356638932	XMYJMCJXUWUUNU-DHWOPMESSA-N	418.618	6.552	30	1	HKEF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356690236	QEGQIJLALWETNE-BWEJABODSA-N	410.598	5.698	30	1	HKEF	
CCC1CC(=O)C(=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(=O)C1	27891346	VRXDAXGIFCDDBW-TUWNVRSPSA-N	406.610	7.403	30	1	HKEF	
CCCCCCCCCCCCCCOC(=O)c1c(O)oc(CC(=O)OC)c1O	36179108	IVLLCECWLOHDHK-UHFFFAOYSA-N	412.523	5.264	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2C)cc1	95575772	JUHZVTUXZRGCJW-DEOSSOPVSA-N	415.533	5.439	30	1	HKEF	
CC/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O	101473002	QBPOBXVJXJTFPH-FSJBWODESA-N	420.416	5.199	30	1	HKEF	
CCCCCCCCCCCCC[C@H](CCCCC)C1=C(O)C(=O)C(C)=C(O)C1=O	103220078	WQBCMSRNKZRXJC-NRFANRHFSA-N	420.634	7.680	30	1	HKEF	
CC1=C(/C(O)=N/c2ccccc2F)[C@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	103634939	XLKQUOJCLHGWKI-QFIPXVFZSA-N	404.485	6.558	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCC	154935495	DMKXSPKPAVCGKE-GDLZYMKVSA-N	424.798	10.530	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	238783417	ZZCFLOJAMNYAGH-TXPJWFFQSA-N	414.586	5.616	30	1	HKEF	
C=C(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@H]4C(=CC[C@H]5C(C)(C)CCC[C@@]54C)[C@@]3(C)CC[C@]12C	255204811	CYXYRGPQBYZCDQ-YGQXTZRHSA-N	408.714	8.974	30	1	HKEF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587072013	ONDDPMBKQBETPD-QBNNKAJXSA-N	407.304	5.979	30	1	HKEF	
COc1ccc([C@@]2(CCC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587332940	FALZFJHLXQVXQY-UKILVPOCSA-N	417.436	5.098	30	1	HKEF	
C#CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499914	WNWXHQSGGPWXBG-HXUWFJFHSA-N	401.289	5.591	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(Br)c1N	587913927	OMSVCKGLWQNZFZ-UHFFFAOYSA-N	404.613	5.112	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1Br	587915070	RHECKXXQDBQZNO-UHFFFAOYSA-N	405.597	5.410	30	1	HKEF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)c1	587932380	DJHJRFKMQCCQMQ-UHFFFAOYSA-N	409.367	5.502	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(C#Cc2ccccc2)cc1	963193134	KUPDIGTWWSDHMQ-CONSDPRKSA-N	424.547	6.299	30	1	HKEF	
O=[N+]([O-])c1cccc([C@@H](O)[C@H]2CCCC/C2=N/Nc2nc(-c3ccccc3)cs2)c1	2178320224	QVWCKFJKSMHDBE-AXGLPZMRSA-N	422.510	5.410	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)C1CCCCC1	2356305405	TYBVNCMGPYJIPL-GOTSBHOMSA-N	401.615	6.371	30	1	HKEF	
C=C(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356418577	OHMJORAQKKWFQS-MYGIQGFGSA-N	424.713	8.399	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]45C[C@H]4C[C@@H](CO)C[C@]54C[C@]34C[C@H]3C[C@]213	2356708391	NVHVRPXPHFEYKX-CXSPMMGSSA-N	416.561	5.189	30	1	HKEF	
Cc1ccc(C[C@@H](/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1	3931776	BYSGUPLQHXMDFG-PEGRNHCYSA-N	411.546	5.183	30	1	HKEF	
Cc1ccccc1SC1=C(O)O[C@](COc2ccccc2)(c2ccccc2)CC1=O	28476264	SKWNBWDPDKWOJF-RUZDIDTESA-N	418.514	5.778	30	1	HKEF	
O=C1/C(=C/c2ccccc2)CN(C(=O)/C=C/c2ccccc2)C/C1=C\c1ccccc1	33849464	VWRVRYWIRXZQDO-XWAIBNHXSA-N	405.497	5.278	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@@H]1OC[C@H](COP(=O)(O)O)O1	43504283	JYSJPJHSNZETKQ-XMHHWPDXSA-N	420.527	5.875	30	1	HKEF	
CCCCCCCCCCNC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68575632	WMLVCBCXGHJHOX-UHFFFAOYSA-N	403.329	5.917	30	1	HKEF	biogenic
O=C(Nc1ccccc1)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1	73168703	VANYQFCNZRYDOM-OVCLIPMQSA-N	421.294	5.989	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]23[C@@H](O)CC[C@@H](C)[C@]2(C)CC[C@@H](C)[C@H]3[C@H]1c1c[nH]c2ccccc12	85600152	PCTLYBSZNQCIJC-KEQHSKTGSA-N	405.626	7.067	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O)c2cc(C)c(C)cc2C(=O)C1=O	101107691	FUCALRBTXJHJLL-NWLVNBMCSA-N	406.566	7.147	30	1	HKEF	
C=C(CCC(C)C)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255287950	ZWMAEMUAWWUYFO-MEMZBLDGSA-N	424.713	8.233	30	1	HKEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587192276	XWFOTMUFNZGJSQ-SECBINFHSA-N	410.193	5.356	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(F)c1C(F)(F)F	587892849	NTXQZJBXCMFZCI-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
C#CCOc1c(Cl)cc([C@H]2NCCc3cccc(-c4ccccc4)c32)cc1Cl	962662804	CQOVGKCWYYTFAL-HSZRJFAPSA-N	408.328	5.908	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C[C@@H](O)C=CCCCCCCCC(=O)OC	2356444116	KRZGFAXNBVEHQE-ZEQRLZLVSA-N	412.655	6.479	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1C(=O)O3)C(C)C	2356515616	UPMCJHRCQLXGPP-AHMLDDGOSA-N	414.630	6.419	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@]2(C)[C@@]2(C=CC(C)(C)O2)O1	2356684728	VTNOKOSQUMVJHM-QKDODKLFSA-N	422.565	5.909	30	1	HKEF	
C=CC[C@@]1(c2ccc(Br)cc2OC)Oc2ccccc2-c2nccnc21	36381771	BXRJRMRKBILSOD-NRFANRHFSA-N	409.283	5.127	30	3	HKEF	
C=C(CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C	5358675	JZFNKAMRJSGWIF-QOPGFCJXSA-N	411.674	7.134	30	1	HKEF	
Cc1ccc(/N=C(/S)O[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1	25977744	BWVXSLXGPYLFJA-IBGZPJMESA-N	420.365	6.182	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1C(C)C	36349466	PKZYGOOSQHFETJ-OUKQBFOZSA-N	413.690	9.094	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOc1cc(O)c(C(C)=O)c(O)c1	64516552	NXQNKKRHKPIOAC-UHFFFAOYSA-N	420.634	7.941	30	1	HKEF	
Cc1ccc(/C(=N/O)Nc2ccc(C(C)C)cc2)c(Oc2ccc3ccccc3c2)n1	72102180	ZXCPOHBPQOWYJQ-UHFFFAOYSA-N	411.505	6.707	30	1	HKEF	
O/N=C(/c1cccnc1Oc1ccc2ccccc2c1)N1CC[C@H]2CCCC[C@@H]2C1	72185658	AELZUNCJUYHMSV-WYQXJXQMSA-N	401.510	5.675	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)c1	587587808	OHTGGEXTRCPXHA-ZEQKJWHPSA-N	420.424	5.029	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)nccc2[nH]1	587965435	SUDZXPOMZSNRSR-WTTDYEJESA-N	407.602	6.203	30	1	HKEF	
Cc1ccc(C(=O)/C=C\c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1	587966570	WLRPPJJRHPYFJF-SREVYHEPSA-N	409.205	5.549	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O	2356800881	RFBJODRPWDQHGR-BUDZHSESSA-N	424.713	8.111	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCC	43379666	VOOVQMDKNDAOJU-SXOMAYOGSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCP1[C@H]2CCCC[C@@H]1CC2	100049905	UNOOEFGBOLKBFW-ULJKERAFSA-N	422.722	10.615	30	1	HKEF	
CCCCCCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100939012	KSVLXAYMRSHUEY-XXAKOGDQSA-N	414.586	5.451	30	1	HKEF	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc5ccccc5c4)CC3=O)OC(=N)[C@@H]2C#N)cc1	169724135	BDZVZSQHUIXJHW-HOKHCIIBSA-N	422.484	5.480	30	1	HKEF	
CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CC#C[Si](C)(C)C)OCc1ccccc1	195516514	WVUUQBFLECODFZ-VFGQNMGMSA-N	410.674	6.575	30	1	HKEF	
N#Cc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1C(F)(F)F	586911481	ZCWLQCQAHOJZGE-OAQYLSRUSA-N	419.447	5.103	30	1	HKEF	
C#CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587477804	HBQXRWBKDNDENG-QHCPKHFHSA-N	420.505	5.190	30	1	HKEF	
CC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F	587637425	ISMWBBGXOVHMML-UHFFFAOYSA-N	413.289	5.179	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)c(Cl)c2)N1	587713914	DHXHIARSAVUBAI-YPMLDQLKSA-N	411.677	5.072	30	1	HKEF	
CC(C)(C)COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882065	KEZBMGZPLNIPLI-UHFFFAOYSA-N	404.337	5.129	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)cnc2[nH]1	587965501	USLGGSFVUHHSKP-RWELCFJOSA-N	407.602	6.203	30	1	HKEF	
CN(C(=O)OC(C)(C)C)C(C)(C)[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963186011	FKOXRZLNBOOIEF-PKTZIBPZSA-N	419.569	5.496	30	1	HKEF	
C=C[C@@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3CCC23OCCO3)C1	2356321674	KOBCGCROWPFVMN-OPOYYOQMSA-N	402.575	5.260	30	1	HKEF	
CC(=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1)CCC=C(C)CC[C@H]1OC1(C)C	2356325903	SEWHWVFGQCXTOO-SQHAQQRYSA-N	412.614	7.195	30	1	HKEF	
C=C1C=C2[C@]3(CC[C@H](C4CCCCC4)[C@]2(C)[C@@H]2[C@@H]1C2(C)C)CCC1(CCCC1)[C@H]3CO	2356488191	CAEPUEHTCHMZGE-NOWQCOPKSA-N	422.697	7.701	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(/C=C/c2ccc3ccccc3n2)cc1)C1CCCCC1	13557875	DKFUCKOMMBPGII-OYKJWVCCSA-N	414.505	6.114	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]12	104380853	RMDJVOZETBHEAR-PJJWTTBHSA-N	412.702	8.255	30	1	HKEF	in-man
CC[C@H](C)[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	195469886	WBDYTJZBWSKAEO-UCTSDLFMSA-N	410.674	6.031	30	1	HKEF	
CCCCCCCCCCCCn1c(=N)n(CCc2ccccc2)c2ccccc21	377806535	VWJRPLUMMMHGCF-UHFFFAOYSA-N	405.630	7.086	30	1	HKEF	
C=C(C)[C@@H]1CCC2=Cc3nc4cccc5c4c(c3[C@@H](C)[C@]2(C)C1)-c1ccccc1C5=O	587208727	YSIWWBKWOCJOGG-WJXXOHKWSA-N	405.541	7.329	30	1	HKEF	
N#Cc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571507	LJFYBMFUINFADM-SQHAQQRYSA-N	419.436	5.169	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(Cl)cc(Br)c(C)c1Cl	587899740	IHOOXOGFORFSLI-UHFFFAOYSA-N	404.518	6.126	30	1	HKEF	
COc1ccc2c(c1)[C@@](CCCCCC#N)(c1cccc(C#N)c1)N(C(C)C)CC2	962094636	WPAXEOPKMYOYNH-AREMUKBSSA-N	401.554	5.551	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@H](CCC[C@@]4(C)COC(=O)/C=C/C(F)(F)F)[C@@H]2CC[C@]1(O)C3	1857654496	XKXARQDJCDXAJM-AYYXDRKYSA-N	412.492	5.342	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)cc1	72184087	TUMQAEUNSZXODX-NVXWUHKLSA-N	413.587	5.844	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccncc3F)ccc21	96258403	GREQWCDCQYKIDT-UHFFFAOYSA-N	409.593	7.045	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936844	NFRXSIOHGADFRG-OUYYLLCISA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
CC(C)CCOCC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	194953576	OJIDHJLYRQQCMJ-XTTUVGGNSA-N	416.602	5.364	30	1	HKEF	
Cc1ccccc1COc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N	200822136	DQXFKZZZDGTFFR-UHFFFAOYSA-N	408.457	5.602	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C)(CC)CC	299809196	IIAYCRIFJDTUDT-RFNQJFSXSA-N	424.701	6.421	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	299811307	IAAYFIPBUCNVKG-SOMMWZSFSA-N	403.353	6.188	30	1	HKEF	
CCCCCCCCS(=O)(=O)Nc1cc(CCc2ccccc2)ccc1C(=O)O	473165232	ALJPPZVDSMXJKY-UHFFFAOYSA-N	417.571	5.272	30	1	HKEF	
N#Cc1ccccc1SCc1nc2c(Br)ccc(Br)c2[nH]1	586964842	MLGABJOXDLQZAI-UHFFFAOYSA-N	423.133	5.252	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC#N)(c2ccc(Cl)cc2)N1	587695673	CGNSNFOLBHSPFS-CWTRNNRKSA-N	407.714	5.323	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#Cc2ccccc2)(c2ccccc2)N1	587816062	SVLOODXAUOBDRL-XDHUDOTRSA-N	420.325	5.418	30	1	HKEF	
CC[C@H](C)C(=O)C1=C(O)[C@@]2(CC=C(C)C)C[C@H]3C(C)(C)[C@@H](C(C)C)C[C@@]3(C1=O)C2=O	1642676702	ROLZWAHEARSTTL-AWAWFMCBSA-N	414.586	5.617	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	2356308535	AJPPBYXIXOLGAV-KDJFHBDYSA-N	414.630	5.891	30	1	HKEF	
C=C[C@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](C)CCC=C(C)C	2356425210	JCWJDRJIYCBBNM-WNJJXGMVSA-N	410.730	10.317	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3=O	2356519279	UOHNARRKDSHFLD-ZGSKAYLZSA-N	410.642	6.654	30	1	HKEF	
C=CC(C)(C)[C@@]12CC[N+](C)([O-])[C@@H]1Nc1cc(Br)c(CC=C(C)C)cc12	15217243	UGQSLSFEIKPFGY-WXFOFVMLSA-N	405.380	5.508	30	1	HKEF	
Cc1cc(-c2ccc(C#N)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1	28095880	FHAXYWOKFQRSHK-UHFFFAOYSA-N	406.449	5.584	30	1	HKEF	
COc1ccccc1-c1cccc(-c2c(O)[nH]c3cc(Cl)c(C#N)cc3c2=O)c1	34867551	PSQCGDAJJBYDRJ-UHFFFAOYSA-N	402.837	5.101	30	1	HKEF	
CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c(O)c1	40951751	OQCRRUGVDZYQTQ-XNTDXEJSSA-N	414.501	6.212	30	1	HKEF	
CCCCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCC/C(O)=N/S(C)(=O)=O	43366243	NSAXUECXPWZZQZ-LXPAPQHWSA-N	401.613	5.707	30	1	HKEF	
CCCCCCCCCCCCCCCc1nnc(-c2ccc(O)cc2O)s1	43587473	MOGMBQXQRGSDTD-UHFFFAOYSA-N	404.620	7.250	30	1	HKEF	
COc1ccc2cc([C@@H](C#N)OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)ccc2c1	45339285	ZSZVYNGBRKTWKV-YQVWRLOYSA-N	404.293	5.547	30	1	HKEF	
N#Cc1cc(Cl)cc(Oc2cc(CCc3cccc(Cl)c3)[nH]c(=O)c2Cl)c1	140192627	AIQIHWBTHPEFQU-UHFFFAOYSA-N	419.695	5.784	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	169322153	VLIZSEHFQUNSHZ-ACFHMISVSA-N	419.864	6.123	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc2c1	587152024	JNFAOBHJZFJGOT-IBGZPJMESA-N	421.273	5.538	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1cc2c3c(cccc3n1)CC2	587210407	RBEOTXMZONGPAD-UHFFFAOYSA-N	401.272	5.734	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OCCC	587484600	SRVYDSWGHPCTIL-QHCPKHFHSA-N	424.537	5.967	30	1	HKEF	
CCCCCCCCCCCCCC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587491332	WTTQGVACBXWBLS-HHHXNRCGSA-N	416.646	8.160	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732056	KJVBTJPUTKHACJ-PEBXRYMYSA-N	415.350	5.577	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)cc1F	587892481	IKKRXPHMSARLIE-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(F)(F)F)c1Cl	587893339	ZTCROWMUXVMMMJ-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
CCCCCCCc1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587906737	QKJWIMOZJUWBEU-UHFFFAOYSA-N	416.992	7.928	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)c1c-2ccc2ccccc12	587908580	BTYHKBPSWLDYOC-UHFFFAOYSA-N	408.928	7.208	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cc(Br)c2ncccc12	587911782	RATYEKNTLXPDCZ-UHFFFAOYSA-N	402.675	5.068	30	1	HKEF	
Cn1cccc1CN1CCc2sccc2[C@@]1(CC#N)c1cccc(C(F)(F)F)c1	962378741	ZKSWVDPQHWICHU-OAQYLSRUSA-N	415.484	5.321	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@]1(CC)NCCc2c1sc(C)c2C	963010252	MRXZAELIWXRYTJ-AREMUKBSSA-N	405.736	8.597	30	1	HKEF	
Cc1nc(C(F)(F)F)c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)C)s1	1857644804	PSLCRAIRFZHZOM-GFULKKFKSA-N	405.445	5.697	30	1	HKEF	
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(C#N)c2)C2=C(CC(C)(C)CC2=O)N1	1857649368	DUHMGVCDFXYYIE-HSZRJFAPSA-N	418.537	5.038	30	1	HKEF	
CCCCCCCC[C@@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1ccccc1	2356440758	PBZPBRHFADUMCI-NRFANRHFSA-N	401.595	5.260	30	1	HKEF	
C=CCC=CCC=CCCCCCCCCCc1c(O)c(O)cc(OCC)c1O	2356556680	KFFXCGLJZTXGLX-UHFFFAOYSA-N	402.575	6.944	30	1	HKEF	
C=C(C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)[C@H](C)C(C)C	2356788107	BWQQOFWCYVZBIC-XSSLUSGWSA-N	412.702	7.801	30	1	HKEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C)(OC)C[C@H]3C2=CO1	2356863030	UPDPKZZTBLSIHI-INQQQGFHSA-N	404.934	5.566	30	1	HKEF	
Cc1ccc2c(Cc3nn4c(/C=N/O)c(-c5ccc(Cl)cc5)nc4s3)coc2c1	40939076	LIASDMRYVICCCA-AUEPDCJTSA-N	422.897	5.565	30	1	HKEF	
COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(C(C)=O)cc4)c3)cnn2CC#N)c1	45291760	JBOOEAMCQPZVSQ-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
CCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	49766958	RPTVKSWFJINXJQ-UHFFFAOYSA-N	424.493	5.448	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1cccc(C)c1	53293448	RWVFTXSFMBYAMR-QNJFXAKOSA-N	402.623	5.592	30	1	HKEF	
CCCCCCCCC(=O)N1C(=O)C[C@H](C2c3ccccc3-c3ccccc32)C1=O	103278038	LXPFSDWDUPUVPJ-JOCHJYFZSA-N	403.522	5.451	30	1	HKEF	
N#Cc1cc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c2cc1C#N	586997781	DREUOHZJQKOWOM-SOFGYWHQSA-N	415.250	5.499	30	1	HKEF	
C=CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587495824	AHHNPVULJXCDIN-HXUWFJFHSA-N	403.305	6.144	30	1	HKEF	
Cc1[nH]c2c(C(=O)O)cccc2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587637360	HIUNVMZINFFWNJ-UHFFFAOYSA-N	407.232	5.185	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c2nc(C)ccc12	587910991	DCSMXQDPDXICOC-UHFFFAOYSA-N	402.675	5.073	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(F)c1NC(=O)OC(C)(C)C	587916074	BJNUGBYDLKPFQN-UHFFFAOYSA-N	410.272	5.888	30	1	HKEF	
c1ccc(Oc2ccc(/N=C3\CCC[C@@H]4[C@H]5CCCN6CCC[C@H](CN34)[C@@H]56)cc2)cc1	1857651962	KDMXDIOPBIAADR-GGJKVULFSA-N	415.581	5.868	30	1	HKEF	
CCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@@H](C)C1=O)OC	2356326423	WWQDIDINXDFXLA-UYAOXDASSA-N	409.998	5.473	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O	2356379131	IULLONOWHWWBGW-UHFFFAOYSA-N	408.626	7.937	30	1	HKEF	
C=C(C)N(C)[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2356588233	MGPHSIOKSASPFS-QCYZZNICSA-N	400.695	6.429	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)C(C)=CC)[C@]4(C)[C@H]2CC[C@H]1C3	2356593399	IYEOWBBDFMNDHZ-RBSJXWHQSA-N	400.559	5.528	30	1	HKEF	
Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N(C)c4cccc(C#N)c4)cc3)c2)o1	29131102	SFNIRCCRPGVFOP-UHFFFAOYSA-N	408.461	5.169	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@](C)(O)C[C@](C)(O)CC(=O)OC	64528272	PJXGSVTXVARPFW-DNQXCXABSA-N	400.644	6.313	30	1	HKEF	biogenic
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccccc2C)cc1	71340729	LTIQDIDHESWGBE-JDHQLRNLSA-N	414.501	6.087	30	1	HKEF	
CCN(CCCCC/C=N/c1cc(O)c2ncccc2c1O)Cc1ccccc1OC	169725938	QZNQVBICQYSGJQ-VULFUBBASA-N	421.541	5.439	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCO)[C@H](C(C)C)CC[C@]43C)[C@H]2[C@@H]1C	238733307	MBYZAAPXFQUZRM-AWFZETLFSA-N	414.718	7.882	30	1	HKEF	
CC(C)=CCC/C(C)=C\Cc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)c(O)c1O	238786349	YEWMEINFMUQGOX-JNVWOSQMSA-N	406.478	5.655	30	1	HKEF	
C[C@]1([C@@H](C#N)c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336461	QIJUIKPSQNZTTJ-ODGPQVTHSA-N	405.400	5.095	30	1	HKEF	
C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626870	XTTPUTHBSIRWQG-SECBINFHSA-N	400.297	6.639	30	1	HKEF	
Cc1ccc2c([C@@]3(CC#N)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587805215	SLSQMMKABVSMSH-YEJXKQKISA-N	412.306	5.069	30	1	HKEF	
CC#CCCCCCCCc1nc2c(Br)cnc(Br)c2[nH]1	587956469	CWUJQRNNBNNKFR-UHFFFAOYSA-N	413.157	5.389	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCc2ccc(F)cc2)(c2cccc(C#N)c2)N1	962953899	WODHDKLJFDPKLY-LXFBAYGMSA-N	423.535	5.979	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(Br)ccn1	963192372	JDACRSKQLVDHMR-YADHBBJMSA-N	404.311	5.056	30	1	HKEF	
N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)cc3)c2c1-c1ccccc1	1772637543	FWRRYSDIXATUJY-UHFFFAOYSA-N	406.876	6.484	30	1	HKEF	
CC=C(C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@@](C)(OCCCC)NC1=O	2356339161	GWCZUVDYXOILJA-QOZWMUNWSA-N	413.602	5.211	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@@H]1C	2356396879	YFILOVOZDBXTAF-JSSVAHBTSA-N	422.697	7.865	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)[C@H](C)CC)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	2356498338	RZUKUOKYXWCZTL-PNGVOMJKSA-N	402.575	5.608	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(C(=O)OC)c(O)c(OC)c1O	2356798327	PEALHNTTZWPAQZ-DIZBOEJNSA-N	402.531	5.234	30	1	HKEF	
COc1ccc(N=CN2c3ccccc3-n3cccc3[C@H]2CCc2ccccc2)cc1	263590337	RNFUFDXSSQAGFE-HHHXNRCGSA-N	407.517	6.340	30	3	HKEF	
CC[C@H](C1=C(O)O[C@@](c2ccccc2)(C2CCCCC2)CC1=O)c1cccc(O)c1	6412031	VTNWGHXPFKYCNY-NVQXNPDNSA-N	406.522	6.121	30	1	HKEF	
C[C@H]1CC(C)(C)N=C(S)N1CCC/C(O)=N/C(c1ccccc1)c1ccccc1	34858476	LYHFMNXAADKNKU-SFHVURJKSA-N	409.599	5.671	30	1	HKEF	
COc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)c(Cl)c2)cc1OC	45506111	YXCVCJPIKTXOSA-UHFFFAOYSA-N	400.265	5.688	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1F	73310012	GESVBYCEXHOSJK-SDVMSRBFSA-N	422.584	6.348	30	1	HKEF	
CCCCCCC[C@H](CCCCCCCCO)OC(=O)/C=C/c1ccc(O)c(O)c1	147076318	IHWFEFFLDBPLFB-WTYVIMSDSA-N	420.590	6.106	30	1	HKEF	
CCCCCC/C=C\CCCCCCCC/C=C\CC/C=C\CCCC(=O)OC	238789366	BKFROYYSEXXBCL-NPNNNENFSA-N	404.679	8.870	30	1	HKEF	
Cc1cc([C@@]2(CC#N)NCCc3c(Cl)cc(Cl)cc32)c(C)n1CC(F)(F)F	963101313	AGTBLZXDADFKCT-GOSISDBHSA-N	416.274	5.277	30	1	HKEF	
C=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](C)CC[C@]34C)[C@@H]1[C@H](C(=C)C)CC2	2356405670	AKUYURNRLXSOLV-GYDMUIBVSA-N	422.741	9.076	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	2356645957	KUDHDCJQLSZICW-FGZHOGPDSA-N	400.647	7.786	30	1	HKEF	
C=C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356660840	OBXQZLAHXAMVRK-VPUBHVLGSA-N	412.702	7.801	30	1	HKEF	
C=C[C@](C)(O)C[C@H](C=C(C)C[C@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356673297	FRODFPSMCRXVNY-HJOGWXRNSA-N	406.563	5.206	30	1	HKEF	
N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12	27525405	ODDAIOJBPFBBQS-NRFANRHFSA-N	418.968	5.864	30	1	HKEF	
C=C1C(C)(C)[C@@]2(Cl)C(Cl)(Cl)C(Cl)(Cl)[C@]1(Cl)C2(Cl)Cl	30729479	LVJGHULVGIFLAE-RQJHMYQMSA-N	411.798	6.073	30	1	HKEF	in-vitro
C[C@@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)C(=O)C2=C(OC(C)(C)[C@@H]3CC[C@@H](C)C[C@@H]23)C1=O	42852682	PREXAGWWLAMIAK-TYENPDHQSA-N	412.570	5.369	30	1	HKEF	
CCCCCCCCCC/C=C/CCCCCC(=O)NCc1ccc(O)c(OC)c1	43285075	ZCMNYGNMOUHNJQ-OUKQBFOZSA-N	417.634	7.055	30	1	HKEF	
CCCSC1=C(/C=C/C(C)=O)CCc2c1sc1nc3n(c(=O)c21)CCCCC3	45283643	DTCSZMVEVOLRQJ-CMDGGOBGSA-N	414.596	5.130	30	1	HKEF	
COc1cccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)c1	66080177	WCGLXHAPTRXOBU-UHFFFAOYSA-N	412.533	5.215	30	1	HKEF	
CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1cc(C)cc(C(C)C)c1	72185266	VUEKGQKFJKIKRR-UHFFFAOYSA-N	419.525	5.630	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NC[C@H](O)c1ccc(CCCC)cc1	95576067	PELJRPIDGTUJGG-VWLOTQADSA-N	403.651	6.880	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137541221	NYWZDGGKTLARLX-WNWGVQQNSA-N	400.691	7.635	30	1	HKEF	
CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)[C@@H](C#N)[C@H]1c1ccccc1Cl	169724047	KRKBDXPLIZQKNC-IEBWSBKVSA-N	413.304	5.666	30	1	HKEF	
C/C=C(/C)CC/C=C(/C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O	238785475	FJJLEZNYBRUPKT-ZRLNGPAASA-N	408.494	5.123	30	1	HKEF	
CCc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587334951	ISJPTZGAEMNHOL-ZCYQVOJMSA-N	401.437	5.262	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587768976	FMPUZURJMKRJQY-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(OC(F)F)cc(Br)c1Cl	587914736	HBIIOQMQFSTZRT-UHFFFAOYSA-N	422.052	5.766	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)c1ccc(F)cn1	963197417	STZZZIOOQHWOHD-IAPPQJPRSA-N	419.503	5.636	30	1	HKEF	
O=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](C(F)(F)F)C1	1857565017	KSYFKIBIISTHHY-LLVKDONJSA-N	405.260	5.239	30	1	HKEF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356472786	JGPRZIQBLSTSOH-OCXKASJTSA-N	410.686	8.009	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1C(C)=CCC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	2356482519	OGKHUFGVOZHFCN-MOBUUMGMSA-N	400.691	8.089	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3=O)C(C)C	2356632626	FETRPHZWIWWTGP-FJZMPRAQSA-N	424.669	7.044	30	1	HKEF	
C/C=C(\C)CC/C=C(\C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O	14686372	FJJLEZNYBRUPKT-NGOFPYBWSA-N	408.494	5.123	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@]5(CCCO)CC[C@@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1	85550101	MUCSMWHRTAMSDE-VRCGQOBJSA-N	421.669	6.635	30	1	HKEF	biogenic,in-vitro
CCCCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(C)cc(OC)cc1O2	85814094	ADTVCAUSELVFML-UHFFFAOYSA-N	414.454	5.245	30	1	HKEF	
N#Cc1cccc(OCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1	95562613	AMQPWRCXJRAWTN-UHFFFAOYSA-N	405.325	5.177	30	1	HKEF	
COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1	96176578	JHFHDISFYVRAIN-QFIPXVFZSA-N	417.461	5.080	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)F)C[C@@H](O)C[C@H]1F	102194971	ZCOQGKODTOOFPT-PEJFXWBPSA-N	420.628	7.659	30	1	HKEF	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)c1OC	103625930	SFWKQFPCURYVJZ-FQEVSTJZSA-N	415.489	5.216	30	1	HKEF	
COc1ccc(-c2nc(NCc3ccc(C#N)cc3)sc2Cc2ccccc2)cc1	210754931	IBTXUDKAERJZBB-UHFFFAOYSA-N	411.530	5.893	30	1	HKEF	
C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccs1	221437195	GXTLCDIQINFHFF-ZJOUEHCJSA-N	416.428	6.916	30	1	HKEF	
C=C(CC)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C	255259134	PHJNQTHKBYAFSO-YIEJUBFWSA-N	422.697	8.175	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	257420621	FWBYBHVDDGVPDF-AVWRUXABSA-N	422.697	8.009	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OC(C)C	587520829	GEHVUNQNUDPIKC-DEOSSOPVSA-N	420.549	6.186	30	1	HKEF	
CCCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599802	HNVUNSCLDZCMSN-ZEQKJWHPSA-N	410.554	7.033	30	1	HKEF	
Cc1c(-c2ccccc2C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626428	UPEBSKUXIHYATC-UHFFFAOYSA-N	411.267	7.200	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735291	VOFKYLJIIMNNCF-WNSKOXEYSA-N	421.313	5.286	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587796273	SSYGMDYVXKZKHW-RNODOKPDSA-N	420.322	5.175	30	1	HKEF	
N#Cc1cccc(-c2[nH]c3cc(Cl)ccc3c2[C@@H](C[N+](=O)[O-])c2cccs2)c1	1857565110	OECIHAXXUAMELT-KRWDZBQOSA-N	407.882	5.830	30	1	HKEF	
N#CCCCCCCCCCCCCCC=CCCCCCCc1ccc(C=O)[nH]1	2356475743	OMUFOUSKDXRYEB-UHFFFAOYSA-N	412.662	8.471	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=NN)CC[C@]4(C)[C@H]3CC[C@]12C	2356549904	INDAZZRSKVYYNR-WWLMFWJOSA-N	400.695	7.422	30	1	HKEF	
C=C(C)[C@@H](O)Cc1cc(-c2coc3cc(O)c(CC=C(C)C)c(C)c3c2=O)ccc1O	2356598543	UAHRCGCAMVCTJF-QFIPXVFZSA-N	420.505	5.168	30	1	HKEF	
C=C(C)CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1	3820745	GXCOAUXFGXMJJO-ACCUITESSA-N	409.493	5.178	30	1	HKEF	
COc1c(CC=C(C)C)cc(/C=C/C(=O)c2ccc(O)cc2O)cc1CC=C(C)C	14780704	AHQPCANDOCWXDN-MDWZMJQESA-N	406.522	6.020	30	1	HKEF	in-vivo
CCCCCCCCOC[C@@H](CO[P@@](=O)(O)OC)OCCCCCCCC	43910187	DELDGLZBRXZHKY-FQEVSTJZSA-N	410.532	5.873	30	1	HKEF	
O=C(/C(=C\c1ccc(O)cc1)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1	64516446	MLWNFRIVUNJJPT-FYJGNVAPSA-N	415.341	6.856	30	1	HKEF	
CCN(CC)CCCNc1cc(-c2ccc(F)cc2)c(C#N)c2nc3ccccc3n12	72110430	WADRCPMKZZBSRH-UHFFFAOYSA-N	415.516	5.309	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC[C@@H](C)C[C@H](C)/C=C(\C)C(=O)O	85972817	KPNSOKYZIINHDY-QEOOAPTMSA-N	406.695	9.107	30	1	HKEF	
C/C(=C(/C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1)c1ccccc1	100799997	CPWPNLYHRYCSDB-QYQHSDTDSA-N	411.545	5.975	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCC	169622587	FTDNVOXBXWWBTI-MGXYOJEMSA-N	404.767	11.111	30	1	HKEF	
C#CCC1(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CCCCC1	586877889	VBUVGIYLUDYFTG-UHFFFAOYSA-N	401.226	5.449	30	1	HKEF	
N#Cc1cc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2cc1C#N	587068719	XRUXEKDQOPFSJR-UHFFFAOYSA-N	410.824	5.072	30	1	HKEF	
Cc1cc(C)cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587333066	FTEFVUWJNKTSBQ-ILBGXUMGSA-N	401.437	5.316	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(N=[N+]=[N-])cc1	587866152	VXFWOUFJULTAGQ-UHFFFAOYSA-N	401.348	5.598	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(F)c(-c2cccs2)c1	963205171	NLFGLSSRAKCIHR-AHKZPQOWSA-N	424.544	6.767	30	1	HKEF	
CC(C)c1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](=O)[O-])cc1	1857610987	FROQYABGSNELPQ-UHFFFAOYSA-N	409.438	5.045	30	1	HKEF	
CC1=C[C@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1	2356301863	HAWDZLHCVPPKLE-ZVDOUQERSA-N	410.537	5.118	30	1	HKEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1C[C@H]3OC(=O)C(C)=CC	2356407305	ARPPVIBASXIMRQ-QVBBAFTESA-N	400.559	5.528	30	1	HKEF	
C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H]4C(=CC[C@@H]5C(C)(C)CCC[C@]45C)[C@@]3(C)CC[C@]12C	2356557832	CYXYRGPQBYZCDQ-SDYUOVGDSA-N	408.714	8.974	30	1	HKEF	
C=C(CC[C@]1(C)C(C)=CC(=O)C[C@@H]1C)[C@H](O)CCC(C)=CCCC1=CC(=O)OC1	2356654076	WKRZIWIETCWPTL-QUURXOELSA-N	400.559	5.235	30	1	HKEF	
CCc1c(CCCC(=O)O)cccc1-c1ccn(-c2ccc(OC(C)C)c(C#N)c2)n1	84688866	XTJFMVHBCFQFPJ-UHFFFAOYSA-N	417.509	5.168	30	1	HKEF	
CCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	101254718	POYSCMLGQBFZGD-JKBTWLATSA-N	416.602	5.508	30	1	HKEF	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc5ccccc5c4)CC3=O)OC(=N)[C@@H]2C#N)cc1	169724136	BDZVZSQHUIXJHW-NIRIFSCTSA-N	422.484	5.480	30	1	HKEF	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587164630	YELFAUYGKJOUII-HNNXBMFYSA-N	405.317	5.391	30	1	HKEF	
N#CCC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544563	FGTBJHZMLJUVIJ-NZQKXSOJSA-N	405.837	5.206	30	1	HKEF	
CC(C)(C)c1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571670	RPGUADPIZYFZRT-ATIYNZHBSA-N	413.473	5.460	30	1	HKEF	
N#Cc1ccnc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1	587586088	HFOSTMYXEPXOOC-OZXSUGGESA-N	420.424	5.029	30	1	HKEF	
COc1nccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c12	587965920	ZUULEBNEVRFNSE-DEJMTSTFSA-N	423.601	5.903	30	1	HKEF	
CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)c(C#N)c2F)cc1	1857580976	LEADIDYRQCBNFB-UHFFFAOYSA-N	416.544	5.076	30	1	HKEF	
CC12C=CC(C(=O)O[C@@H]3CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@@H]6[C@H]5CC[C@]34C)(CC1)CC2	2356331795	REACBNMPQDINOF-KLWNZTEESA-N	422.609	6.177	30	1	HKEF	
C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C	2356356884	NVJJHEZLHOXYFY-JTGYALPUSA-N	408.670	7.310	30	1	HKEF	
CC1=CCc2c(O)c(Cl)c(C)c(c2O)C=C2C(=O)C(C)(C)O[C@H]2C(C)=CCC1	2356661980	XJTUYADTDTZVSU-NRFANRHFSA-N	402.918	5.418	30	1	HKEF	
COC(=O)C[C@H](C=O)[C@@H]1CC=C(CC[C@]2(C)[C@H](C)CC[C@]34C[C@]3(C)CCC[C@H]24)CO1	2356790786	FZCWLTOCLCSTNF-YJOGRGHXSA-N	416.602	5.493	30	1	HKEF	
CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP(=O)(O)O)O1	36184627	VOGLVEXYHHYNNM-DRJJXNLZSA-N	420.527	5.875	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NCC(=O)O	38152008	GZIUKGOPJULRHX-DEOSSOPVSA-N	405.623	6.337	30	1	HKEF	
C[C@H](Oc1ccccc1)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1	59061842	XBINFRKTGGEYAM-MEQARESCSA-N	417.546	5.591	30	1	HKEF	
CCCCOc1ccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	68574362	AVMVOUVNZYTAHI-UHFFFAOYSA-N	411.264	5.477	30	1	HKEF	biogenic
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)c(OC)c1	103874160	UFUHZYYSZHQYLH-VQLSHFFXSA-N	419.477	5.066	30	1	HKEF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)OCCCCC#N)CCC3)cc1OC2(C)C	223582715	YEYOEESLXRHGDX-WOJBJXKFSA-N	423.553	5.662	30	1	HKEF	
C=C1[C@H](OC(=O)C=C(C)C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	238749702	WDKAHRJFGRACDV-BYCYOMRWSA-N	414.586	5.616	30	1	HKEF	
CN(C)c1nc(Nc2ccccc2)sc1C(=O)Nc1sc2c(c1C#N)CCCC2	299858905	FCTOTFLVHVXGMI-UHFFFAOYSA-N	423.567	5.017	30	1	HKEF	
CCCCCCCCCCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586991556	OJYAIFCNJYIIDJ-UHFFFAOYSA-N	401.550	7.143	30	1	HKEF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2c(Br)cc(C#N)cc2[nH]1	587066077	GHDRVRZAKGVFKG-UHFFFAOYSA-N	411.690	5.617	30	1	HKEF	
CCCCCCCCOc1cc2nc(C3CCC(N)CC3)[nH]c2cc1Br	587257111	ZSXIEUDNEYQAMX-UHFFFAOYSA-N	422.411	6.050	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](/C=N/Nc1ccccc1)(c1ccccc1)CC2=O	587471868	WBTQODKEVAOHDZ-TUIZQPODSA-N	400.478	5.303	30	1	HKEF	
COc1ccc(-c2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)cc1O	587787689	XACVZBVFBYJWRX-UHFFFAOYSA-N	409.367	5.502	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(OCc2ccccc2)c(OC)c1	587903876	SLKRIMWPTRWXSZ-UHFFFAOYSA-N	413.300	5.989	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(Br)c1O	587913721	DRLKUWAKOQQECU-UHFFFAOYSA-N	405.597	5.235	30	1	HKEF	
Fc1cccc2c1[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCC[C@@H]1C2	963111517	OPCJTWPQPLGLKE-ACJLOTCBSA-N	403.341	5.973	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5CC[C@H](CCO)[C@H]5[C@@]4(C)N3)=CC(C)=C2C1	2356504943	LEWDJBCDFFMSLS-WLOFDYJTSA-N	423.685	6.571	30	1	HKEF	
CCCCCCCCCCCCC=CCCC(Br)=CCCCC(=O)O	2356845489	OFKABAMHUKOKMV-UHFFFAOYSA-N	415.456	8.168	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1	103520626	JPQXFDYXGUGKDR-XHVJSJAKSA-N	416.521	5.128	30	1	HKEF	
CC(=O)C1=C(C(C)=O)[C@H](C(C)=O)C=C2O[C@@H]3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@H]3C=C21	253680161	BHHFPYMJMBRAOG-CYFHSJPUSA-N	424.581	5.522	30	1	HKEF	
O=C(NO)[C@@H](c1cccc(F)c1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12	299862003	MIVDEZJBBSGNLM-QHCPKHFHSA-N	410.448	5.765	30	1	HKEF	
C#Cc1cccc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1	586878632	BUEQOCCAQOIMEN-UHFFFAOYSA-N	403.279	5.553	30	1	HKEF	
CCCCCCCOc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587481492	MXCGRKUIDGXTBV-AREMUKBSSA-N	410.554	6.575	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587768974	FMPUZURJMKRJQY-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C(F)(F)F)ccc1F	587861995	ZBYUPERQLXUQSX-UHFFFAOYSA-N	404.285	5.725	30	1	HKEF	
Cc1ccc(C(=O)/C=C\c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1	587966626	JXJOWAZYBAJIIL-SREVYHEPSA-N	409.205	5.549	30	1	HKEF	
N#Cc1cccc2c(O[C@H]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)CC3)ccnc12	1772586976	YVOIFCKRNYSADD-QAQDUYKDSA-N	423.875	5.019	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]2(C)C(=O)C[C@@H]2C(C)(C)C(=O)C=C[C@]21C	2356491486	JWYYDVOSVUNNDZ-SJRZMVRYSA-N	418.533	5.454	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3=O)C(C)C	2356632624	FETRPHZWIWWTGP-CDCWVOETSA-N	424.669	7.044	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1C[C@H](OC(C)=O)O[C@@H]1OC(C)=O	2356655276	DQENVRIDXFEYAZ-BFIGJCJDSA-N	404.547	5.300	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@@]2(C)[C@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356759897	IGASNOHRARMJJN-DYCBMTEISA-N	423.649	5.798	30	1	HKEF	
COc1cccc(OC)c1C(=O)N(O)[C@H](C)c1ccc2oc(-c3ccccc3)cc2c1	13738955	SYPMGYPRTABEBO-MRXNPFEDSA-N	417.461	5.710	30	1	HKEF	
CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)CC2)cc1	13796663	ASRZEXHEXSQIBP-UHFFFAOYSA-N	415.725	5.324	30	1	HKEF	
C=C1C[C@H](O)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	29486194	YTGAZPZBULSIMK-VHKIBMPOSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)Nc1ccc2nc(C)c(C)nc2c1	44053051	NIAFRPDQYRNPKR-UHFFFAOYSA-N	411.634	7.666	30	1	HKEF	
CCCCCOc1ccc(/C(=N/C)N(CCCCC)CCCCC)c2ccccc12	45229313	YPVMZCYDFPHBJZ-DQSJHHFOSA-N	410.646	7.468	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2cc(F)ccc2F)c(Oc2cccc(C(C)C)c2)n1	72101353	KBNZUBVTONDJRR-UHFFFAOYSA-N	411.452	5.510	30	1	HKEF	
CCS[C@]1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118915344	DXEXNWDGDYUITL-MZLYOWLHSA-N	410.620	5.170	30	1	HKEF	world
Cc1ccc(OCC(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)cc1	472780637	KHTOYAJASYCOPF-UHFFFAOYSA-N	417.546	5.511	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)c1	587573644	UBZMOSTVWHIINO-RPLLCQBOSA-N	419.436	5.634	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1cccc(F)c1	587625806	NODLVKSTBRGTCR-UHFFFAOYSA-N	404.285	5.905	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)c(-c3ccc(C#N)cc3)c2c1	587640349	CKYFKYFRASCVTP-INIZCTEOSA-N	418.462	7.906	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1	587905019	HPECSMVVSSXAGR-UHFFFAOYSA-N	413.860	5.662	30	1	HKEF	
Cc1ccnc2c1CCN[C@@]2(c1ccccc1)c1ccc([C@H](C#N)c2cccs2)cc1	963079040	ZVAUZDCMLXOPAU-IGKIAQTJSA-N	421.569	5.545	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCOc1c(Cl)cccc12	963199448	YKXYCTHNTPTSBT-ZCYQVOJMSA-N	400.909	5.489	30	1	HKEF	
Cc1c(C(=O)/C=C/c2ccc3ccccc3c2)cc2cccn2c1C(=O)c1ccccc1	1857774984	SXRVTOQKLPEIGT-JQIJEIRASA-N	415.492	6.528	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@H]1C	2356402875	UAFCVPLVXKYOIO-WYBNQOOUSA-N	422.697	7.721	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356422711	SSLWARVWYFRUNX-XVHYEFMISA-N	412.614	5.523	30	1	HKEF	
COc1ccc([C@](C#N)(CCCNC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC	13556910	AHYAKOOUESDKHC-BROZHWOASA-N	410.602	5.460	30	1	HKEF	
Cc1ccc([C@@H](O)c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1	13859744	MCZXHKXBXXNROS-GDLZYMKVSA-N	414.508	6.535	30	1	HKEF	
C=CC(C)(C)c1cc([C@H]2COc3c(ccc(O)c3CC=C(C)C)C2)c(OC)cc1O	14721476	JZGVDWTXEQWPBR-GOSISDBHSA-N	408.538	5.797	30	1	HKEF	biogenic
CCCCCCCC/C=C/CCCCCCC[C@H]1OC[C@H](COP(=O)(O)O)O1	43504285	JYSJPJHSNZETKQ-KSDPHVGKSA-N	420.527	5.875	30	1	HKEF	
CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)CCC(=O)O)c21	44430770	NEQHFLHCAZXFPF-UHFFFAOYSA-N	416.606	5.856	30	1	HKEF	
C=C1CCC[C@H]2[C@@](C)(C/C(O)=C(\CCOC(C)=O)COC(C)=O)[C@@H](C)CC[C@@]12C	169368858	GHEZUFGKDWCGSM-JGZZGWATSA-N	406.563	5.504	30	1	HKEF	
FC(F)(F)Oc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1	587090048	IUYGGFGVAFCMOM-UHFFFAOYSA-N	420.153	5.386	30	1	HKEF	
Cc1nc(Cl)c(C#N)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328371	JXMBNGITJCNUJE-REWPJTCUSA-N	422.843	5.034	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cc2ccccc2)cc1	587885146	WXVODAHVQVZTFY-UHFFFAOYSA-N	408.328	5.295	30	1	HKEF	
Cc1c(Cl)ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc12	587888209	JORURCLTAMNHMO-UHFFFAOYSA-N	417.723	5.214	30	1	HKEF	
CCOc1ccc(Cl)cc1/C=C1\Oc2cccc(OCc3ccccc3)c2C1=O	653850965	FAVMXFZKFLYTAE-HMAPJEAMSA-N	406.865	5.934	30	1	HKEF	
N#Cc1sccc1COc1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963098746	JBQSMEYLCMYTQM-RDPSFJRHSA-N	404.510	5.448	30	1	HKEF	
CSc1cccc(-c2ccccc2CC/C(O)=N/S(=O)(=O)c2cccs2)c1	13818276	SEFQFOATCPAKJW-UHFFFAOYSA-N	417.577	5.415	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@H](C)NCCc2cccc3ccccc23)c1	27719149	AZAOSDPNLZMJCB-QHCPKHFHSA-N	419.568	6.012	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)CSC[C@@H]1O	38791576	PPIYXHMVYOAFHJ-MZTLAJJJSA-N	418.687	6.297	30	1	HKEF	
CCCCCCCCCC[C@@H](C#N)CCCCCNc1ccc(C(=O)OCC)cc1	43676591	FXTRDYQSCQJDGH-HSZRJFAPSA-N	414.634	7.506	30	1	HKEF	
CC(C)(CO)CCCNc1cncc(Oc2ccc(-c3ccc(C#N)cc3)cc2)n1	82068509	QVQYZDDKRXVKQQ-UHFFFAOYSA-N	402.498	5.018	30	1	HKEF	
CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C#N)s1	96272811	LSERZMVXHIFCNZ-UHFFFAOYSA-N	418.444	6.262	30	1	HKEF	
C=CCCC/C=C(\C)[C@@H](OCc1ccc(OC)cc1)[C@@H](CC/C=C(/C)C(N)=O)OC	169356281	YWGOIDINQSMEMC-FMPKIKLYSA-N	415.574	5.110	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C(S)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253636907	WSRREXJMEDWIHM-CGVJRYJCSA-N	403.632	5.307	30	1	HKEF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc(C#N)cc(Br)c2[nH]1	587010805	CRRZIZAFKUDLPE-UHFFFAOYSA-N	409.312	5.220	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccccc1C(F)(F)F	587625721	JHGKUYQFOFQIJV-UHFFFAOYSA-N	411.267	7.200	30	1	HKEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C(F)(F)F)nc(C(F)(F)F)c1	587870671	GIKUPZGOGHGEKN-UHFFFAOYSA-N	419.300	5.510	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1	587905293	PAOHPEATOQPTJN-AUWJEWJLSA-N	417.848	5.553	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(F)cc2[nH]1	587963293	SEESWESHZJFJJC-LSIJGYGBSA-N	410.577	6.639	30	1	HKEF	
CCCCCCCCCCCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C	653703953	QGWGUKGUILLUQV-UHFFFAOYSA-N	412.492	7.420	30	1	HKEF	
N#CC1(c2ccccc2)CCC2(CC1)c1cccc(F)c1CCN2[C@@H]1CCSC1	962712029	QHJOVAFAHDDISP-NWSMCOELSA-N	406.570	5.420	30	1	HKEF	
C=CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@@H]12	2356657309	AZZVQRJUIXNDDK-CUXMVAPJSA-N	424.669	7.532	30	1	HKEF	
CC(=CCCC1=CC(=O)O[C@@H]1O)CCC=C(C)CCC1=C(C)C(=O)CCC1(C)C	2356691809	XPWNPMMYRFJXQW-DEOSSOPVSA-N	400.559	5.727	30	1	HKEF	
Cc1ccc(-n2cc(/C(O)=N/Cc3ccc(F)cc3)c3ccccc3c2=O)cc1C	2938098	WNHRHABHSFRPLY-UHFFFAOYSA-N	400.453	5.251	30	1	HKEF	
Cc1ccccc1CN1C(=O)CSc2ccc(/C(O)=N/[C@H]3CCCC[C@@H]3C)cc21	3638384	QFZQTIJDWXBSEN-PXNSSMCTSA-N	408.567	5.517	30	1	HKEF	
N#CC1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2Cc2ccccc21	27524751	RFBQHENOSMRUGN-UHFFFAOYSA-N	422.572	5.164	30	1	HKEF	
C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(/C=C/c2ccccc2)=N1)OC	38448010	VOYMXUPQIBWHBB-ISRIDXCJSA-N	405.582	6.707	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](COCc1ccccc1)N(CC)CC	43284943	QSTYZGFNBXBPDG-HHHXNRCGSA-N	403.695	8.005	30	1	HKEF	
COc1c(C#N)c2c3ccccc3[nH]c2c2c1c1ccccc1n2Cc1ccccc1	45347961	DXBSJMDAZQAXJH-UHFFFAOYSA-N	401.469	6.358	30	1	HKEF	
C/C(=N\OCCCN)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1	72109233	WONIJTSZQFDCBW-MZJWZYIUSA-N	408.889	5.467	30	1	HKEF	
C/C(O)=N\c1cccc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)c1	82082340	YLYNWAOGCJNCNB-UHFFFAOYSA-N	412.371	5.570	30	1	HKEF	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1O	149386351	XHURJRMITUVLSE-UHFFFAOYSA-N	417.227	5.701	30	1	HKEF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	238773959	HKMNNTWBKGKUAB-WHMCYGPCSA-N	410.730	9.674	30	1	HKEF	
C[C@@]1(c2ccc(C#N)cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325903	HMEFSVQBJMREIJ-GGAORHGYSA-N	407.828	5.331	30	1	HKEF	
N#Cc1cccc(COc2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2)c1	587507016	QDHLLHQRTIGHDX-AREMUKBSSA-N	409.485	5.723	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587527611	YBTKIVBADIGYQZ-DEOSSOPVSA-N	418.533	5.964	30	1	HKEF	
N#Cc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571506	LJFYBMFUINFADM-SHQCIBLASA-N	419.436	5.169	30	1	HKEF	
C=C(Cl)COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587683225	OFEDYNVHPHMMFK-RNODOKPDSA-N	424.741	5.517	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(OCc2ccccc2)cc1C=O	587900946	SJMTUDWULPOYKH-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
CC(C)=C[C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356518777	BSEBVXAFMZVRFJ-QRTJLWFZSA-N	414.630	5.315	30	1	HKEF	
Oc1ccc(Br)cc1/C=N/c1nc2ccc(Br)cc2s1	1230534	CNQLMUJHTOWSTM-REZTVBANSA-N	412.106	5.278	30	1	HKEF	
Cc1ccc(S/C(=C/c2c(O)cc(O)cc2O)C(=O)c2ccc(Cl)cc2)cc1	64504013	OLKXISBECNRWAZ-CIAFOILYSA-N	412.894	5.781	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc3ccccc23)/C1=C(\O)OC(C)C	104076472	LZNVIUVXUZVXQJ-QVDHCRFMSA-N	403.522	6.236	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccccc2Cl)n1	474608966	NDLQZIZLKKJBTM-UHFFFAOYSA-N	424.913	5.142	30	1	HKEF	
C[C@H](C#N)c1cccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1	587187980	NALRFZYTZMMADI-SECBINFHSA-N	410.193	5.518	30	1	HKEF	
Cc1cc2c(cc1Cl)[C@@]1(C=CO2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188545	KFGGYUQZNJWWEK-AOYPEHQESA-N	412.920	5.921	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2ccc(C#N)cc21	1857628878	WBWFAYWGIYTSHS-UHFFFAOYSA-N	423.601	5.602	30	1	HKEF	
C=CCNC(=O)CCCCCCCCCCOc1cc(CCCCC)cc(OC)c1	1911573386	WFVBDGBKVFJNQO-UHFFFAOYSA-N	417.634	6.620	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4)nc3c2)cc1	1911585901	ZNRCIWVHZGFMEI-QFIPXVFZSA-N	410.473	5.162	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356474958	KWNYTPSKDBPUHA-KTORLQJYSA-N	412.658	6.734	30	1	HKEF	
CCCCCCCC=CC(=O)CCCCCCC[C@H](CCCCCCC)C(=O)O	2356692843	MZFOIBHOHIMICN-DEOSSOPVSA-N	408.667	8.264	30	1	HKEF	
CON=Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(SC)cc2)n3C)ccn1	2356705090	UJXRNWWSIGFORN-UHFFFAOYSA-N	419.510	5.206	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1	13557834	YWHUPNLRMZKEPL-RZZUAFPKSA-N	424.522	5.584	30	1	HKEF	
CC(C)=CCC[C@](C)(O)CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	14884926	BQRLJINJRBLFJV-ZQDAFOGCSA-N	410.510	5.130	30	1	HKEF	
CC(C)CCC1(C(=O)Nc2cc(C#N)ccc2SC(=O)C(C)(C)C)CCCCC1	26578313	GQAZVPMGDGAFBJ-UHFFFAOYSA-N	414.615	6.548	30	1	HKEF	
COc1ccc2cc([C@H](C#N)OC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)ccc2c1	38938707	ZSZVYNGBRKTWKV-ZIFCJYIRSA-N	404.293	5.547	30	1	HKEF	
CC(C)Cn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1	45322013	DHBZXQUMSUCRDJ-UHFFFAOYSA-N	413.890	5.186	30	1	HKEF	
COCCN(/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)C(C)C	72185197	VWSBBZWVYGVIEE-LCUIJRPUSA-N	419.481	5.266	30	1	HKEF	
Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3cccc(Cl)c3)c2cc1C	103280260	DDXDNASEESCUAP-FOKLQQMPSA-N	408.845	5.607	30	1	HKEF	
Brc1ccc(Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)cc1	103293239	KASBYIOWUFIGOD-LPYMAVHISA-N	424.323	6.297	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	261499412	YWGOKHMOJTZGBN-USNJAUEGSA-N	418.662	5.618	30	1	HKEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)F)cc1Cl	587892080	KKWZFSMHWWUGCM-UHFFFAOYSA-N	402.655	5.295	30	1	HKEF	
COc1c([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@@H]3CC[C@H](C)[C@H]32)c(=O)oc2cccc(C)c12	2356558053	KQGAIGDLVVMDTI-CELYHPRYSA-N	424.537	5.733	30	1	HKEF	
C=C[C@](C)(C=C[C@@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)C	2356745589	LRCNPQXZCZKGDI-KYJUHHDHSA-N	410.730	10.317	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O	2356793011	KERIGWGQSDLUFJ-VXKWHMMOSA-N	411.627	5.431	30	1	HKEF	
CCCCCCCCCOCC/C=C\CCCCCC/C(O)=N/S(C)(=O)=O	43366167	XJTGBBMVTRWKNU-KAMYIIQDSA-N	403.629	5.957	30	1	HKEF	
CCOP(=O)(OCC)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	64539146	GGJIPEWHNKUNKB-YHARCJFQSA-N	411.438	5.219	30	1	HKEF	
N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)c(=O)[nH]n2)cc1	95603887	KSZUFOPVJFCRHA-UHFFFAOYSA-N	407.644	5.138	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	169334161	YPVWFQMZTZDAHH-FOWPBFGXSA-N	403.353	6.188	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(C)cc4[C@H]3CC[C@@]21C)(CC)CC	195462457	QVUDCYISKRXCKA-UYGHCFOVSA-N	424.701	6.339	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(OC(=O)c5ccccc5)C(=O)CC[C@]43C)[C@H]1CCC2=O	253693043	XSTJMWXLFJJPNE-GRKQCONJSA-N	406.522	5.272	30	1	HKEF	
C=CCc1c(O)ccc2c1[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349479	FQBJIZVZJJDRBH-AHWVRZQESA-N	416.448	5.166	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(CC#N)s1)(c1ccccc1F)CC2=O	587465407	DCPPBRHWXVUEQW-XMMPIXPASA-N	421.493	5.520	30	1	HKEF	
N#CCC[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505719	VIHWNGCLLFHMOQ-JOCHJYFZSA-N	410.311	5.492	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602678	KWKBVWXDEGLKAE-UPVQGACJSA-N	410.554	7.033	30	1	HKEF	
CCO[C@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885109	WCXLKRNLMABYHC-OAQYLSRUSA-N	404.337	5.191	30	1	HKEF	
C=C(CC)C(=O)c1ccc(OCC(=O)OCCc2ccc(O)cc2)c(Cl)c1Cl	1772615346	RDZAMBZLVSUFQD-UHFFFAOYSA-N	423.292	5.013	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@H]1C	2356341625	SYNMJXGOQICKSJ-PWFCGFISSA-N	420.681	7.929	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@@](C)(O)C(C)C	2356427626	HVAVRRBYXYEBNC-KVXDGSOGSA-N	412.658	6.756	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=C[C@@H](OCCCC)OC1=O	2356454054	XFALGVUKOGQTKL-DRRHGHKVSA-N	404.547	5.256	30	1	HKEF	
CCCCCOc1ccc(C2=NOC(=O)C2=Cc2ccc(OCCCC)cc2)cc1	2356610062	UIEADUQPTARFGA-UHFFFAOYSA-N	407.510	5.779	30	1	HKEF	
CC1=C[C@](C)(C=CC=CC=CC=CC=C(C)[C@@H]2O[C@H](C)[C@@](C)(O)C=C2C)[C@@H](C)C1=O	2356626497	AWKOIWWVZPOTLM-BILQSEOESA-N	408.582	5.814	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	72107158	RMKUNHROPPZENV-IXWATKSXSA-N	408.626	6.718	30	1	HKEF	in-vitro
CCCCCCCCCC(=O)OC[C@@]1(C)Cc2ccccc2C(=O)N1c1ccccc1	72181866	RSYUXPLZJCHQND-HHHXNRCGSA-N	421.581	6.332	30	1	HKEF	
O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cc(Br)ccc1O	84651861	UWMGYNCRKHSDBU-PKNBQFBNSA-N	409.279	5.630	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	120389666	GDTCMKSKBJMNJH-DJMRVKHNSA-N	414.674	6.814	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCC	138545204	OGTLNRSFHFQTMC-PMERELPUSA-N	422.826	11.805	30	1	HKEF	
Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccc(F)cc1	253981564	FBFWFJCHJCOIJV-UHFFFAOYSA-N	422.460	6.375	30	1	HKEF	
CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O	255264041	RZSPALSQGRQVSC-YHOZRTIBSA-N	414.630	5.411	30	1	HKEF	
C=CCc1cccc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12	587071837	SNXXMYPYMBQVNC-NTCAYCPXSA-N	400.909	6.694	30	1	HKEF	
CCCCCOc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Br	587187163	CPFPEBCADJPBAL-UHFFFAOYSA-N	400.276	5.139	30	1	HKEF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	587242596	WZJOWPKCHOSQJQ-UHFFFAOYSA-N	400.404	5.495	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12C(N1CCCC1)=C(Cl)C(=O)c1ccccc12	963231060	PXNGMUISTZWQHJ-WXTAPIANSA-N	420.984	5.329	30	1	HKEF	
COc1ccc(OC)c(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1	1772645035	YANSBWSTUPZPBC-PZUCIDFCSA-N	420.490	5.101	30	1	HKEF	
N#Cc1ccc2[nH]c(-c3nc4n(n3)CCC[C@@H]4c3ccccc3C(F)(F)F)cc2c1	1857535665	BIAGFKPGZKDONZ-MRXNPFEDSA-N	407.399	5.243	30	1	HKEF	
O=C1C(Cl)=C(Nc2nc(-c3ccc(Cl)cc3)cs2)C(=O)c2ccccc21	1857567080	QWIVBCLTNOFKJK-UHFFFAOYSA-N	401.274	5.405	30	1	HKEF	
CC(C=C[C@]1(C)[C@H](C)C=CC(=O)[C@@H]1C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O	2356657966	ZLAQYJKDQSZARB-KKAKJJSRSA-N	402.918	5.335	30	1	HKEF	
C=C[C@@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)C	2356745590	LRCNPQXZCZKGDI-LOYHVIPDSA-N	410.730	10.317	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]2CC[C@]13C	2356761938	NMGBSMCZPMYTKL-OJMYVPSSSA-N	424.625	5.929	30	1	HKEF	
C=C(CC[C@@]1(C)C(C)=CC(=O)C[C@H]1C)[C@H](O)CC/C(C)=C/CCC1=CC(=O)OC1	13429297	WKRZIWIETCWPTL-GFFGXQLJSA-N	400.559	5.235	30	1	HKEF	
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])cc1)[C@@H](c1ccc(Cl)cc1)C2	13454936	NWPHEBPJAQQEFA-CBPXPLCBSA-N	424.932	5.634	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	33820609	QXDHYSHOINNEAZ-HSIBUNQISA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CCCCCCCCNCCc1cc(Br)c(OC)c(Br)c1	43439596	DEMAMOHIODBQHV-UHFFFAOYSA-N	421.217	5.713	30	1	HKEF	
Cc1cc(N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F	95555423	GXWYEBVCFIZZDB-UHFFFAOYSA-N	412.415	5.894	30	1	HKEF	
CCCCCCCCCCCCCC(=O)Cc1cc(O)cc(OC)c1OC(C)=O	226132366	RNTQIVZCFMHFBB-UHFFFAOYSA-N	406.563	6.139	30	1	HKEF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]34O[C@@H]3CC[C@]4(C)CC[C@]21C	255264532	SIBWZRVZNDKTBP-ZDRPKJSESA-N	400.647	6.354	30	1	HKEF	
C=C1CCC[C@]2(C)CCC(c3cn(CC(=O)Nc4ccc(C)cc4)nn3)=CC[C@@]12C	299866830	PMQPGUIXOBPNMU-RPBOFIJWSA-N	404.558	5.545	30	1	HKEF	
CCOc1cc(/C=C\c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1OC(F)F	587129528	DLXHXOPWWRWQFM-XQRVVYSFSA-N	423.341	5.624	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587694388	LLYNSWRWMVSEEL-JEOXALJRSA-N	410.714	5.430	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@](C)(CCC#N)c2ccccc2)N1	587733044	NEZRZZLIMZPNAL-XMDBHEJHSA-N	401.323	5.425	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1ccccc1	587879549	UJTRGQPVDFMJEO-UHFFFAOYSA-N	410.300	5.496	30	1	HKEF	
N#CC1(c2ccccc2)CCC2(CC1)c1cccc(F)c1CCN2[C@H]1CCSC1	962712024	QHJOVAFAHDDISP-LXKSKSEUSA-N	406.570	5.420	30	1	HKEF	
C[C@]12CCC(=O)C=C1C=C(CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	1857560095	KASRJGUVAWHBSO-JFAIYWTASA-N	403.566	5.449	30	1	HKEF	
C=CCc1cc(/C=C/C(=O)c2cccc(N(C)C)c2)c(OCc2ccccc2)cc1O	1857563394	FBRZFDLCNISXSA-CCEZHUSRSA-N	413.517	5.662	30	1	HKEF	
Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)ccc21	1857571280	NUXDUSUYGCGSME-DHRITJCHSA-N	416.937	6.554	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356482472	NXPWPFRPPGHFQT-HAJOKDSHSA-N	414.674	6.526	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356511171	AGFWEYQAOQMEEO-GESNVNIHSA-N	410.642	6.798	30	1	HKEF	
C[C@@H](O)CCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	27995254	NMUCGASDIVPPNF-CDYOQBQLSA-N	406.614	5.890	30	1	HKEF	
CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCC)C=C1	44201651	YVMNQVJJCVTOPO-QOCHGBHMSA-N	407.602	7.681	30	1	HKEF	
COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1	45352980	BRQVFRMYBBHTRP-HYARGMPZSA-N	418.489	5.453	30	1	HKEF	
CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1	72181996	JTSHJAHWPMQQJC-RBUKOAKNSA-N	424.589	5.660	30	1	HKEF	
C=CC(C)(C)c1cc2c(OC)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@H]1O[C@H]31	101815855	XDQCLLKHRXAJJW-RTWAWAEBSA-N	410.510	5.340	30	1	HKEF	
CC[C@@H]1C[C@H](C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)[C@H]1C(C)C	255214070	GUPCIJISTUEQPS-INYIQVPQSA-N	410.686	7.699	30	1	HKEF	
CCCCCCCCCCCCCC[C@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587404640	GMUZWORPMFCHPF-WXVAWEFUSA-N	413.646	7.782	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cccc([C@H](C)C#N)c1)CC2=O	587466738	BCDIHNBQYSNNJB-CLYVBNDRSA-N	411.501	5.881	30	1	HKEF	
C=CCOc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587590263	BIQUMRLJABPCLW-RPLLCQBOSA-N	424.452	5.813	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2nc(C)n(Cc3ccccc3)c2cc1F	587917355	HDROVBPWVPRPKI-UHFFFAOYSA-N	404.872	5.594	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1N1CCCCC1	963186981	HEADZYDVKDBCNR-IZLXSDGUSA-N	407.561	5.889	30	1	HKEF	
CCCCCCCCc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1	1772573962	UFPLITKEOZAOLA-QFIPXVFZSA-N	419.573	5.823	30	1	HKEF	
C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)noc2c1	13519660	URARQFSGUNLECM-SNAWJCMRSA-N	413.315	5.310	30	1	HKEF	
CSc1ccc(-c2ccccc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1	13680851	AINATGOAAJKINN-UXHICEINSA-N	400.494	5.234	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	28646961	RCXORQWZHHYMBR-QLNNECQSSA-N	424.713	8.233	30	1	HKEF	
CCCCCCCCCCCCCCCCN(C=O)c1ccc(C(=O)OCC)cc1	43599196	GQNYXQZRNNIUEY-UHFFFAOYSA-N	417.634	7.307	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(C)=O	59206300	HCCNNQOYHKAATG-QURGRASLSA-N	420.766	10.514	30	1	HKEF	in-vitro
CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1	66098621	KPBXRVWXUQQTBC-UHFFFAOYSA-N	401.616	6.951	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@@H](C)[C@@H]1C	95636501	ZCUWWXOQGVECNU-UHCVVMIDSA-N	410.683	7.708	30	1	HKEF	in-vitro
C=C(C)[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255219846	IMWBKGMKWXIXEQ-NLHLVYEFSA-N	410.686	7.721	30	1	HKEF	
CCCCCCCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587522311	KRGDSUKBKMXKOK-SANMLTNESA-N	406.566	7.011	30	1	HKEF	
CCCc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587729567	CXVRUUXVQQGCCV-LHSJRXKWSA-N	401.323	5.232	30	1	HKEF	
C=C(C)COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587793962	OLNUMDABNHMHEI-YEJXKQKISA-N	420.322	5.175	30	1	HKEF	
CC[C@H](C(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F)c1ccccc1	587916768	TYUGKWYESRQBNN-NRFANRHFSA-N	421.899	6.020	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)sc1Br	587919120	SYIZJXPNOFIDSK-UHFFFAOYSA-N	406.526	5.335	30	1	HKEF	
N#CCCCCCC[C@@]1(c2ccc(F)cc2)NCCc2cccc(-c3ccccc3)c21	962659070	FIXVGVAPZPXSLQ-NDEPHWFRSA-N	412.552	6.746	30	1	HKEF	
COc1ccc([C@@]2(c3ccc(CC#N)s3)c3c(F)cccc3C[C@H]3CCCN32)cc1	963095217	CMGVSIXGZBWVNF-KBMIEXCESA-N	418.537	5.274	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@]4(C)CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@@]4(C)CC[C@@]32C)[C@H]1C	2356331309	YTEACZLCAYGMIB-QNZKINGLSA-N	424.757	9.444	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@H]1C	2356414366	JPUAKFAZBBXKGI-BZSLEUILSA-N	420.681	8.073	30	1	HKEF	
CCC(=CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356539233	HILQTTDYZZBKQD-MPWFCOHESA-N	410.686	8.153	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C	2356601538	YTSVAFZAKQPEGC-XCWNEZFGSA-N	412.658	6.686	30	1	HKEF	
CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	2356681025	BVLATQJWOBJIGT-GRFJDIJOSA-N	424.713	8.089	30	1	HKEF	
CC(C)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	5822624	JMXOLUGCTHVZRO-LLKVSFPLSA-N	414.630	5.760	30	1	HKEF	
Cc1ccc(CO[C@@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1	28340382	LVJTXMTXRMXPJL-MHZLTWQESA-N	407.517	5.882	30	1	HKEF	
CCC(CC)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	28701974	TYETXZTUVIKLFD-AQTBWJFISA-N	405.325	5.477	30	1	HKEF	
CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1Oc1ccccc1	28948368	HAYXWWTWOFYOGS-UZYVYHOESA-N	402.610	6.189	30	1	HKEF	
CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1	49763261	HOLJNGZHGUHVGK-LHLOQNFPSA-N	411.546	6.574	30	1	HKEF	
CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)N[C@H]4CCc5ccccc54)cn3)c2O1	72183385	WMTVLJFBAFDKLK-FQEVSTJZSA-N	415.493	5.000	30	1	HKEF	
C[C@@H]1C[C@@H](Nc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)CC(C)(C)C1	82068818	BGOMHBGCFVIXGU-XMSQKQJNSA-N	412.537	6.434	30	1	HKEF	
CCCCCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100991272	CKVMCXLRJDOBNO-OSEWYFNESA-N	415.574	5.104	30	1	HKEF	
O/N=C/c1nc(CCCCCSc2c3c(nc4ccccc24)CCCC3)ccc1O	169310265	QZLFHDRTVSXXON-PCLIKHOPSA-N	421.566	5.527	30	1	HKEF	
CN1[C@H](c2ccccc2)[C@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccccc1	169361799	VMOGHIXUNRFKBX-DNZWLJDLSA-N	410.561	6.404	30	1	HKEF	
CCCCCCCCCCC[C@H](Cc1cc(OC)cc(OC(C)=O)c1)OC(C)=O	238730869	MHZQWURJCHPQMR-JOCHJYFZSA-N	406.563	6.016	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238755032	ZZCFLOJAMNYAGH-SRRPSUQDSA-N	414.586	5.616	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	253987044	YIKKMWSQVKJCOP-IDYUAINDSA-N	400.647	6.568	30	1	HKEF	
CCN(CC)CCO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	299816722	NUFNKKADZZCMSV-OHOWGQSCSA-N	416.650	5.415	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H](O)CC(C)C)[nH]c2cc1Br	586901479	QEDQPAVAPAEMOP-SFHVURJKSA-N	411.384	6.144	30	1	HKEF	
CCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587880951	HLDJTUPFQBCORZ-UHFFFAOYSA-N	424.755	5.536	30	1	HKEF	
CCC(C)(C)[C@]1(c2cccc(F)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963201962	HAEJRCAEXFOOPP-IAPPQJPRSA-N	412.552	6.628	30	1	HKEF	
CCCCCCCCc1ccc(O[C@@H](C)C(=O)Cn2nnc(-c3ccccc3)n2)cc1	1857564719	QWPPDJDDJGJCRA-FQEVSTJZSA-N	420.557	5.280	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@@H](C[C@H](OC)C(C)=CC(C)=CC=C(C)N=C)OC)OC)OC	2356593689	TWZMSGCRVQUAAE-LWSSLDFYSA-N	407.595	5.290	30	1	HKEF	
C=C(C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@@H]2C(=CC=C3C[C@H](O)CC[C@H]3C)CCC[C@]12C	2356601049	HEPWAFXYDHPNFE-JIZOJPPGSA-N	416.646	5.705	30	1	HKEF	
O=C1CCCC=C1[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1	3965605	XEYGDIOMDPUJAN-MHZLTWQESA-N	412.529	5.426	30	1	HKEF	
Cc1ccc(-c2cccc(/C=N/N=C(\S)Nc3cccc(C(=O)O)c3)c2O)cc1C	13475376	FVLKOLRURFXGTB-ZMOGYAJESA-N	419.506	5.106	30	1	HKEF	
N#Cc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1	71294877	UYTJJXKZANVHCC-UHFFFAOYSA-N	415.626	7.291	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)cc1	86020633	SXXOKKBSVARFFB-ATJXCDBQSA-N	416.646	8.210	30	1	HKEF	biogenic,in-vitro
CC1=C(C(=O)SC(C)(C)C)[C@H](/C(C)=C/c2ccccc2)C=C(c2ccccc2)N1	169322855	MKONNNAFOIOGDI-BKELBIJQSA-N	403.591	6.683	30	1	HKEF	
O=C1Nc2ccc(Cl)cc2[C@@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12	169724607	NZDPFCRITSSRRG-KZKMUKRCSA-N	413.308	5.150	30	1	HKEF	
C=C(C)CC[C@H](Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12)C(=C)C	238738857	CGEOZWUGXDNDNB-QGZVFWFLSA-N	406.478	5.668	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(N2CCCCC2)cc1	261088281	CZJBNXHAZFVUJK-PCLIKHOPSA-N	410.974	6.290	30	1	HKEF	
Clc1ccc2c(/N=C(\NCCCN3CCCCC3)c3ccccc3)ccnc2c1	299855890	BVNQLJQXIMYWSD-UHFFFAOYSA-N	406.961	5.432	30	1	HKEF	
C[C@H](CC#N)[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337956	SMNAUENUWJCHKR-GKLUMCFYSA-N	419.427	5.475	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2	587477394	CCPWQDPZDTXBKI-ZBLYBZFDSA-N	414.630	7.770	30	1	HKEF	
N#Cc1ccnc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1	587586085	HFOSTMYXEPXOOC-BVAGGSTKSA-N	420.424	5.029	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1C(F)(F)F	587893178	WGZCYJYTQBWMIG-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(Cl)c(Cl)c1	1857750348	DWNKMIMOIDFSEQ-DHRITJCHSA-N	412.345	7.106	30	1	HKEF	
C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]4C(=CC[C@@H]5C(C)(C)CCC[C@]45C)[C@@]3(C)CC[C@]12C	2356557833	CYXYRGPQBYZCDQ-URPNWHIZSA-N	408.714	8.974	30	1	HKEF	
C=C(C)[C@@H]1C[C@H]2[C@@H]3[C@H]([C@@H](C)C[C@@H](O)[C@@]3(C)[C@@H](C)CC[C@H]2O)[C@H]1c1c[nH]c2ccccc12	2356587888	AZXKODIVRGPBNU-PPYYHDGXSA-N	421.625	5.894	30	1	HKEF	
COc1cc2cc(C(=O)C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC	13818025	DACVVTXURVEDPJ-UHFFFAOYSA-N	422.570	5.468	30	1	HKEF	
Cc1cc(N[C@@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)on1	28953053	YHRIVWOCSAKSAQ-INIZCTEOSA-N	417.490	5.876	30	1	HKEF	
N#Cc1c2c3ccc(Sc4ccc(Br)cc4)c4cccc(c-2nc1=O)c43	66075054	CUHJCLMNTIZWTC-UHFFFAOYSA-N	417.287	5.514	30	1	HKEF	
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2-c2ccco2)c1O	66101445	AKBHUVPNOOVSQX-BQYQJAHWSA-N	413.223	5.009	30	1	HKEF	
Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncncc3C2=O)cc1	73223300	BLWMUZDCLYRXKG-UHFFFAOYSA-N	404.516	5.269	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(/C)C/C=C/C(C)(C)OC)[C@@H](C)C1=O	138050322	KHLSTGAGUBFXRF-NUVPRWMFSA-N	420.590	5.121	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O)C[C@H]1O	195453263	LWQQLNNNIPYSNX-GCNSLUJVSA-N	412.614	5.091	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C/C)[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@@H]1C3	195501809	BJWJSOYJPSJWKC-IHFGLMBJSA-N	400.559	5.528	30	1	HKEF	
CCCCC[C@H](/C=C/[C@@H]1CCC(=O)[C@@H]1CC#C[Si](C)(C)C)OCc1ccccc1	195516511	WVUUQBFLECODFZ-YTOXGEBHSA-N	410.674	6.575	30	1	HKEF	
C=C(C)[C@H](O)Cc1cc(-c2coc3cc(O)c(CC=C(C)C)c(C)c3c2=O)ccc1O	238753851	UAHRCGCAMVCTJF-JOCHJYFZSA-N	420.505	5.168	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@@H]1O	253915977	LWQQLNNNIPYSNX-KZPAXSCXSA-N	412.614	5.091	30	1	HKEF	
C=CCc1cccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12	587120296	WOMIQKNRAXAQQZ-UHFFFAOYSA-N	419.410	5.687	30	1	HKEF	
N#C[C@@H](c1nc2ccccc2s1)[C@H]1c2ccsc2CCN1Cc1cccnc1	962993380	IHWLRDUDYAJTGQ-DYESRHJHSA-N	402.548	5.160	30	1	HKEF	
CC[C@]1(c2ccc(OC)c(OC)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963194952	UWSVJHUMEDNWMJ-IGKIAQTJSA-N	412.533	5.480	30	1	HKEF	
COc1cc(C(=O)/C=C/c2ccc(O)cc2)ccc1OC/C=C(\C)CCC=C(C)C	1857568072	MWURWEFIOCIVJS-ODPRNDBPSA-N	406.522	6.368	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O	2356655278	DQENVRIDXFEYAZ-CVVVQMHVSA-N	404.547	5.300	30	1	HKEF	
CCCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@H]1C[C@@](C)(CC)OC1=O	2356715058	OWFYHBHEOSYHPT-WRALFONMSA-N	419.606	5.147	30	1	HKEF	
C=C(CCC/C(C)=C/C=C/[C@@H](C)CCCc1ccoc1)C[C@@H]1OC(=O)[C@H](C)[C@@H]1O	6003367	RJBUJQUSGFZAMF-ZGKSJMQASA-N	400.559	5.780	30	1	HKEF	
CC(C)=CC(=O)c1cc([C@@H](C)O[C@H](C)c2ccc(O)c(C(=O)C=C(C)C)c2)ccc1O	14635097	SHQGDKOMNRCQEQ-QZTJIDSGSA-N	422.521	6.234	30	1	HKEF	biogenic
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@@H]1O	26575530	JOYRNJIWPUZFBJ-FZFPLPMNSA-N	402.575	5.064	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	27525521	UHMPCVGLSKFXHR-VTWWMEFJSA-N	416.646	5.705	30	1	HKEF	
COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1F	64256493	UHJSSUXTJTXMLD-UNOMPAQXSA-N	422.452	5.284	30	1	HKEF	
N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1	84758863	BRBGAJDUHBVSLV-UHFFFAOYSA-N	413.458	5.296	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc(Cl)c(C(F)(F)F)c1	98083561	WIAIUNNGCXSVBN-GHMZBOCLSA-N	423.862	5.552	30	1	HKEF	
C=CCOc1ccccc1[C@@H](CC=C)Nc1ccc(Oc2ccc(Cl)cc2)cc1	103167532	QMIDCUROTQRKBR-XMMPIXPASA-N	405.925	7.426	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)/C=C/C[C@H]1CC=CC(=O)O1	103254892	TUSCGWUONISMNT-AOVJHHBVSA-N	404.635	7.635	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccs2)/C1=C(\O)OCCOC(C)C	104077678	FUQYFTHNTAIRPP-ASBZNUFUSA-N	403.544	5.161	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H]5OC[C@@]4(C[C@@H]5O)[C@H]3CC[C@@]21C)C(C)C	118933869	LYWSEDLCASLVDW-PUCLLVMASA-N	410.642	6.320	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CC	169622696	QVGGKRPICGQKFP-OIFRRMEBSA-N	422.826	11.517	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC(=O)CC(C)(C)O	223739403	LJDYLLNFUNWTLY-RMCZXOCXSA-N	414.630	5.913	30	1	HKEF	
CC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12	253644181	HEXSDPGADCPCJN-CDZYTZIUSA-N	412.702	8.233	30	1	HKEF	
Fc1cc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1	586910892	SZNFVMYENBCGHC-IBGZPJMESA-N	423.326	5.114	30	1	HKEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587329825	FNYGXXJLJWZHPB-LADGPHEKSA-N	405.400	5.147	30	1	HKEF	
CCOC(=O)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626016	OVHCVXIGCYOFDJ-UHFFFAOYSA-N	419.296	6.188	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21	587814731	VFUWYHZCMLEFPI-KAKVHWSPSA-N	410.415	7.035	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc3ccccc3cc2c1	587884131	DPOGLQVCULPJKX-UHFFFAOYSA-N	418.323	6.010	30	1	HKEF	
C[C@@H](C[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1)c1cn(C)c2ccccc12	963196398	WVEUDHDTHMGFOR-DUPMHHLHSA-N	419.572	6.536	30	1	HKEF	
N#CCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1	1772625323	IZGLJWSFZFSIQD-UHFFFAOYSA-N	415.497	6.027	30	1	HKEF	
CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356611733	IIXXOXSSWTZBTQ-KALXTXBISA-N	408.626	6.574	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356628448	UFLDCGTVWCVJMV-KTDYCNMMSA-N	412.658	6.590	30	1	HKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@H](OC(=O)[C@H](C)[C@H](C)O)C=C(C)[C@H](O)C1	2356688390	YUMLJLDCYHFOIA-QWQGWLCTSA-N	404.591	5.271	30	1	HKEF	
NC1=C(C(=O)c2cccs2)[C@@H]2C=CC=CC2=C1c1nc(-c2ccccc2)cs1	23643310	CNFFCXGMZSMCSF-OAHLLOKOSA-N	400.528	5.477	30	1	HKEF	
O=CC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1	28648329	TUYZFPYPEGBXOI-DAFODLJHSA-N	420.936	5.962	30	1	HKEF	
C[C@](C#N)(COc1cccc(Cl)c1Cl)NC(=O)c1ccc(C(F)(F)F)cc1	29044375	CMVSYXJQZIJGIC-KRWDZBQOSA-N	417.214	5.103	30	1	HKEF	
CCCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1	43226664	AXBPRHZASNWJEA-UHFFFAOYSA-N	418.459	6.888	30	1	HKEF	
O=C1/C(=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21	49069193	AWXJLJWNLJMSCN-JAIQZWGSSA-N	403.821	5.516	30	1	HKEF	
CCCCCCCCCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2	68589130	PAHAHMKTGLVFLH-UHFFFAOYSA-N	412.706	7.816	30	1	HKEF	biogenic
CCCCCC/C=C\CCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1	137577265	NWXMHBXCXFNPAS-FPLPWBNLSA-N	416.646	8.027	30	1	HKEF	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@]43C)[C@@H]2C1	238783936	PFOJFEVLTKXQKE-LEUZZWHASA-N	424.625	6.294	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602333	JFUGUSUFSXJPIU-QDLGZVSHSA-N	408.538	6.809	30	1	HKEF	
C=CCOc1c(Cl)cc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1Cl	962635418	RNNMLTLEPQEELS-YEJXKQKISA-N	422.352	5.541	30	1	HKEF	
COc1ccc(-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc(O)c2C#N)cc1	1772655215	MZUVLERGVNLWGU-UHFFFAOYSA-N	420.424	5.261	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@@H]1C=CN(Cc3ccc(C)cc3)C=C1C(C)=O)C2=O	1857646482	JVYHNLLWXDLDGO-GOTSBHOMSA-N	415.533	5.257	30	1	HKEF	
CCOC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356432780	MRTBVEZPPZIQIP-YLSRMWDOSA-N	400.603	6.114	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)C=C3C[C@H](O)CC[C@]3(C)O)CCC[C@]12C	2356684908	XRFGFXGGECRLBE-IGUMSNDXSA-N	418.662	6.073	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=Cc5ccccc5)C(=O)[C@]4(C)CC[C@@H]32)C1	2356745293	PYLBSMLISGOFKG-DGPLORIASA-N	418.577	6.144	30	1	HKEF	
C=CCCC/C=C(/C)[C@H](OCc1ccc(OC)cc1)[C@H](CC/C=C(\C)C(N)=O)OC	7992414	YWGOIDINQSMEMC-GCMLWPOJSA-N	415.574	5.110	30	1	HKEF	
FC(F)(F)c1cccc(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)c1	13734780	PXSDAMPAFZYPOJ-UHFFFAOYSA-N	421.532	5.705	30	1	HKEF	
C=C(COC(C)=O)C[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	29465050	VFVAWZKCEBEVKK-QFIPXVFZSA-N	419.521	5.913	30	1	HKEF	
Fc1cccc(F)c1NC(=S)N/N=C/c1cc2cccc(Cl)c2nc1Cl	72107941	GLTLWOSOSFOTQC-GZIVZEMBSA-N	411.264	5.140	30	1	HKEF	
C=C[C@@H](O)c1cc(C)ccc1/C=C/C=C\C(C)=C/Cc1oc(=O)c(C)c(OC)c1C	83924256	IARZNGNUCPKITA-UGLCCQDKSA-N	406.522	5.551	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCCC[N+](C)(C)C	96915601	WIWXVPHATMUPGK-UHFFFAOYSA-O	422.611	6.698	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC[C@@H](O)CCCCCCCCC	238735535	IOCJBHHHDBCPDI-KDUQBOLBSA-N	408.755	9.916	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C	255204762	CYIMSKQDUFXDKO-GAOOKYTESA-N	410.730	9.054	30	1	HKEF	
N#CCCn1cc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c(-c2ccc(F)cc2)n1	963108296	NPAIFGVJHAFQJS-OAQYLSRUSA-N	415.299	5.145	30	1	HKEF	
CC[C@@H](C)C(=O)C1=C(O)[C@@]2(CC=C(C)C)C[C@H]3C(C)(C)[C@@H](C(C)C)C[C@@]3(C1=O)C2=O	1642676703	ROLZWAHEARSTTL-LRSCJBHTSA-N	414.586	5.617	30	1	HKEF	
CC[C@@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@H](C)CC	1772633292	OZWARXPEZQJYAS-PNVDFXHGSA-N	402.542	6.027	30	1	HKEF	
N#Cc1ccc2c(c1)[nH]c(=NCc1ccc3[nH]ccc3c1)n2Cc1ccccc1Cl	1857651260	JGCJGFQQOYONDS-UHFFFAOYSA-N	411.896	5.125	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356313254	VHFQNPBWBVKOOM-ABXCMAEBSA-N	415.662	6.829	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@]2(CC[C@@H]4CCC[C@]45CCC[C@@]52O)C3)C1	2356359640	PICKXHSOOYKZFV-KPWWTLSMSA-N	420.681	7.907	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H]1O[C@H](OC(C)=O)CC1=COC(C)=O	2356524641	MCRLOMDGPSFWII-SWAMLEPWSA-N	404.547	5.300	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@@]5(CCCO)CC[C@@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356768174	MUCSMWHRTAMSDE-JKPYSREJSA-N	421.669	6.635	30	1	HKEF	
CC[C@@]1(c2ccccc2)OC1(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1	29308315	CLYPHAMMJJIYFU-VWLOTQADSA-N	416.473	5.117	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNc1ccc(C(=O)OCC)cc1	43705934	HFFJQOWXGVUBEA-QXMHVHEDSA-N	415.662	8.313	30	1	HKEF	
C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21	49034061	AWDJPCNXSYKBPU-UHFFFAOYSA-N	412.537	5.219	30	1	HKEF	
CC[C@]1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1	49110441	BJTOQXDHWPSSDG-HXUWFJFHSA-N	417.456	5.192	30	1	HKEF	
C[C@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	71294392	OIROZVSBVQAEPT-HDSKOFFVSA-N	410.598	5.888	30	1	HKEF	in-vitro
C[C@@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2ccc(F)c(Cl)c2)CC(C)(C)C1	72180297	VSOREGYHYVEMLG-ZIAGYGMSSA-N	405.901	5.607	30	1	HKEF	
C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC=C)c(OC)c2)cc1OC	96926968	CELDISYXCXJULG-MKICQXMISA-N	406.478	5.129	30	1	HKEF	
CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C#N)ccc1OC1CCC1	114894565	HWNSLBVHLLZKAP-LVWGJNHUSA-N	411.571	5.047	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	137431245	DFIVKIIAHILUSC-DUXCTPAISA-N	404.591	5.362	30	1	HKEF	
C/C1=C/[C@H]2[C@H](CC/C(C)=C/[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	169307274	JQVANXRIXMMSKB-HNKCPCNXSA-N	422.565	5.127	30	1	HKEF	
C=C(C)[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255287591	ZQGUFZGRZKDSPC-LBIQKRHWSA-N	408.670	7.641	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O	299851651	HWGCQBITAVIFGZ-UHFFFAOYSA-N	410.595	6.896	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1cccc(C(F)(F)F)c1)([C@@H](F)C#N)CC2=O	587464598	UHLGANIFJOMBIR-AZUAARDMSA-N	407.363	5.086	30	1	HKEF	
Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)cc2)cc(C)c1O	1857560896	XPACNVXDISGELS-WCWDXBQESA-N	406.467	5.097	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C(=O)[C@H]3O[C@@]312	2356322760	APUOKZOJSMYJCH-UJXBXLQQSA-N	424.625	5.929	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356511173	AGFWEYQAOQMEEO-RHLZEZLMSA-N	410.642	6.798	30	1	HKEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@H](C(C)(C)O)C2)C(=C(O)C(C)C)C1=O	2356551362	BXYNNJDXFSQNKJ-SFHVURJKSA-N	416.558	5.119	30	1	HKEF	
O=C1C[C@@](CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1cccs1	6579652	WIGPOLKABVIRKC-QHCPKHFHSA-N	408.544	6.085	30	1	HKEF	
C=CCO[C@@H](Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)C(=O)O	27300336	CKLUZKYPHTWVOU-QHCPKHFHSA-N	417.461	5.185	30	1	HKEF	
CC(C)=CC[C@@]1(C)C(=O)C(C(=O)CCc2ccc(O)cc2)=C(O)C2=C1OC(C)(C)C=C2	59774692	AZRJPDMBCLMTSG-SANMLTNESA-N	422.521	5.270	30	1	HKEF	biogenic
CCCCCCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O	101038564	LSBGZRFVJBHCDW-UHFFFAOYSA-N	419.352	6.265	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	104118461	KDGLPEOHCFCDGX-CIJMEZBMSA-N	418.331	5.457	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CC	137574601	DHYHZNDBOUPDGR-PQVDILGLSA-N	410.686	8.153	30	1	HKEF	
CCC1(CC)CC(=O)C([C@@H]2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)C(=O)C1	169720943	NCHVISZHWGVMPS-HSZRJFAPSA-N	422.565	5.941	30	1	HKEF	
CCCCCCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	194959564	KSVLXAYMRSHUEY-WOKSDOSTSA-N	414.586	5.451	30	1	HKEF	
C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cc(C)on1	221436573	WKNXZUINXIXXGC-ZJOUEHCJSA-N	415.375	6.151	30	1	HKEF	
CCCCCCCCOc1cc2nc(COC(F)(F)F)[nH]c2cc1Br	587124811	ONXHXNLLXVVUTA-UHFFFAOYSA-N	423.273	6.101	30	1	HKEF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1F	587153116	WCJATARTIVDFFR-ZJUUUORDSA-N	406.276	6.150	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328176	BGWDWADWZJIACF-DSZWUSLFSA-N	419.427	5.475	30	1	HKEF	
CCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)F	587625607	HBLACTPCRLETNH-UHFFFAOYSA-N	421.215	5.127	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C(F)(F)F)c1	587914068	VTEXPVOJHWVUAQ-UHFFFAOYSA-N	404.613	5.112	30	1	HKEF	
C=CCc1cc([C@H]2N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc(OC)c1OC(C)C	962948071	DCUAOFXMMVCCDN-YADARESESA-N	404.554	5.706	30	1	HKEF	
O=C1C=C[C@]2(C(c3ccc(C(F)(F)F)cc3)=C1)c1c(F)cccc1C[C@H]1CCCN12	963095840	DIRQUPZEJDGAGS-JPYJTQIMSA-N	413.414	5.283	30	1	HKEF	
N#Cc1ccc(-c2sc(C3CCCCC3)nc2C(=O)NCc2cccnc2)cc1	1857554506	AIDQZEJJXNAVBA-UHFFFAOYSA-N	402.523	5.054	30	1	HKEF	
CCCCCCCN1C(=O)[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C1=O	1857617748	ANCDLQKPVSSDHS-ZKKFKWFVSA-N	407.941	5.200	30	1	HKEF	
CC(=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1)CCC=C(C)CC[C@@H]1OC1(C)C	2356325899	SEWHWVFGQCXTOO-IGKIAQTJSA-N	412.614	7.195	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356337949	IZEARVDHWBTRLQ-FDTJTLRUSA-N	414.674	6.814	30	1	HKEF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356433993	APRTUYUNMHTWBF-LUAHOJJDSA-N	400.647	6.712	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3c(O)cccc3O)cc(O)c2O1	2356550671	RRCBHPASTAOOLL-VWLOTQADSA-N	422.477	5.316	30	1	HKEF	
CC(C)CC=C[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356675293	PESIZHCXKUGULN-QCGBSODVSA-N	414.630	5.316	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@H]4[C@H]3CC[C@H]12)C(C)C	2356714920	AJFCALALFFWFPQ-IEWFIMDRSA-N	400.647	6.424	30	1	HKEF	
C=C(C)[C@H]1Cc2c(O)cc(O)c(C=O)c2[C@H]1c1c(O)c(Cl)c(C)c(Cl)c1OC	2356789235	DBCXEFKSOPPSEW-HWPZZCPQSA-N	423.292	5.120	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356848569	PGHGVYMWJFFGAE-KZCLBHPISA-N	412.658	6.734	30	1	HKEF	
O=C1C(Cl)=C(Cl)C(=O)C(c2c(-c3ccccc3)[nH]c3ccccc23)=C1Cl	84711438	GJIORQDDHCWEPJ-UHFFFAOYSA-N	402.664	5.626	30	1	HKEF	
CCCCCCCCOC(=O)[C@]1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1	96272086	BBFCQQTZKFDANQ-DEOSSOPVSA-N	420.546	5.063	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@H]21)C(C)C	255211966	GGBLTSFYLCGVAG-XWKNHXFNSA-N	400.647	6.424	30	1	HKEF	
C=C(CCC[C@H](C)CO)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)CC[C@]45C[C@@]35CC[C@@]12C	257472784	LHQZNTIWWWUEJH-SICNMZLTSA-N	414.630	5.150	30	1	HKEF	endogenous,in-man
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1	299811365	NHQLMOHADVCXBU-JYRBRTRFSA-N	403.353	6.188	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H]3C[C@]3(C)CC)[nH]c2cc1Br	586891574	RXVFYSLUMHKFAS-BTYIYWSLSA-N	407.396	6.968	30	1	HKEF	
C=CCc1c(/C=C\[C@H]2C(C)=CCCC2(C)C)nc2cccc3c2c1-c1ccccc1C3=O	587206520	NJKXBRKRZMOFBP-WIJSZAOYSA-N	419.568	7.570	30	1	HKEF	
CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(C)=O)[C@H](O)[C@@]3(C)[C@@H](O)C[C@@H]12	2356401136	UMVZFBCJEYISPX-HVAKLKQXSA-N	402.619	5.293	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356493909	KJJMHRHVXJHQBU-JJEIMVTLSA-N	412.658	6.734	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O	2356554235	RZSPALSQGRQVSC-FGVMNYIRSA-N	414.630	5.411	30	1	HKEF	
C=C(C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356797974	ORPPUKHNDXTVIT-JTQNJIBJSA-N	412.702	7.657	30	1	HKEF	
C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)C1=CC(=O)C(C)(C)O1	13835909	NBIWEELILKYZAL-UAUIHIKDSA-N	418.917	5.349	30	1	HKEF	
CC[C@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	15212922	WCQOVQCOVLYQSA-QIRINXODSA-N	405.494	5.297	30	1	HKEF	
N#Cc1cccc(Br)c1-c1nc2c([nH]1)c1c(c3ccccc32)CCC=C1	45258652	AUEOQKMYLYSAOF-UHFFFAOYSA-N	400.279	5.977	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1	49881836	UAFRNLHPKTXIOW-BFLUCZKCSA-N	418.618	6.168	30	1	HKEF	biogenic,in-vitro
O/N=C(\NCc1ccccn1)c1cccnc1Oc1ccc2oc3ccccc3c2c1	72183657	KJIQBCFRAFCMBZ-UHFFFAOYSA-N	410.433	5.094	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O	85972819	KPNSOKYZIINHDY-JIJHAWHESA-N	406.695	9.107	30	1	HKEF	
COc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1OC	299836401	ZTBYLUPWUNRWRS-KIBLKLHPSA-N	424.913	5.475	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2c1	587047709	ASJIQAGUAFDHQJ-VHSXEESVSA-N	407.098	5.775	30	1	HKEF	
Cc1ccc(-n2c(C)cc(-c3[nH]c4ccc(S(C)(=O)=O)cc4c3C#N)c2C)cc1C	587650755	SOHAVEPTKBELTR-UHFFFAOYSA-N	417.534	5.134	30	1	HKEF	
Cc1ccc([C@]2(CCCC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587736265	ZPUUAPRWUOUGQW-VFNWGFHPSA-N	401.323	5.368	30	1	HKEF	
CCCCCCCCCC/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587821452	VCGUDBYGTOFLGR-HLQAMWCQSA-N	410.415	7.251	30	1	HKEF	
COc1ccc(-c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)cc1	587936651	XNRSJTRLHGEVIV-UHFFFAOYSA-N	404.267	5.540	30	1	HKEF	
CCCCCCCNC(=O)Nc1ccc(-c2nonc2-c2ccc(Cl)cc2)cc1	1772585966	JDGFFIDOROJJNJ-UHFFFAOYSA-N	412.921	6.149	30	1	HKEF	
CC[C@@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356604764	GBZJQQUISHXMFL-IEBWSBKVSA-N	421.537	6.179	30	1	HKEF	
Cc1cc(C)cc(C#C[C@@H]2C=C[C@H](Oc3ccc(C4CCCC4)cc3)[C@H](CO)O2)c1	7992576	WSIDFNOVPKYHDY-STXQHDJLSA-N	402.534	5.076	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CO[P@](=O)(O)O1	40164588	ZUUIRLHAEZAVCP-QJRAZLAKSA-N	418.511	6.083	30	1	HKEF	endogenous,in-man
CCCCCCCCCC[C@H](C#N)CCCCCNc1ccc(C(=O)OCC)cc1	43676589	FXTRDYQSCQJDGH-QHCPKHFHSA-N	414.634	7.506	30	1	HKEF	
Cc1cc(Br)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1	66260148	BYPGQZKLFDIPGV-UHFFFAOYSA-N	409.287	5.451	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1	85772985	XXJYXMGEJZQJKL-UHFFFAOYSA-N	414.674	8.870	30	1	HKEF	endogenous,in-man
Nc1ccccc1-c1nnc(SCc2ccccc2)n1/N=C/c1ccc(Cl)cc1	103168311	GXNXIGNQTHFOQZ-AFUMVMLFSA-N	419.941	5.355	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br	103523830	FVUQETCGVJNFKD-ONZPZFSWSA-N	418.331	5.457	30	1	HKEF	
C[C@H]([C@H]1CC[C@@H](C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	103624478	OIROZVSBVQAEPT-YRHBUHEUSA-N	410.598	5.888	30	1	HKEF	
CC(C)=CC[C@@]12C[C@@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378448	OIQBFSJIAYCREW-ATLLOTDBSA-N	416.558	5.216	30	1	HKEF	in-man
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC	139476215	UPGXFTXMGCZBRA-UHFFFAOYSA-N	410.727	9.542	30	1	HKEF	
CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1	261100407	GEOZVEILQGZHSF-FUOQNJDISA-N	413.591	5.066	30	1	HKEF	
COC(=O)N(C)c1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1	299865023	SLJCLXGBSSAVTF-XCGOXOSTSA-N	400.522	5.550	30	1	HKEF	
N#CC[C@]1(c2cc3ccccc3s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587619070	QOKCFTVNQHDYRR-XUZZJYLKSA-N	413.454	5.378	30	1	HKEF	
O=C(O)Cc1c(-c2cc(F)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625884	LKVHJFQDHDNCGC-UHFFFAOYSA-N	423.259	5.778	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(N)c(N)cc2[nH]1	587965773	XHGPQTYRXHZUMR-PJBRDJOXSA-N	422.617	5.664	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC(=O)CC(C)(C)O	2356483482	LJDYLLNFUNWTLY-JASXRIKISA-N	414.630	5.913	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCC=C(C)C)[C@@H]1C=C(C)CC[C@@H]1C(=C)C	2356520087	ZJVXDMICLAHVAH-YJKLBIRBSA-N	410.730	10.007	30	1	HKEF	
O=C1Nc2c(ncn2Cc2ccccc2)[C@H](C#Cc2ccccc2)N1Cc1ccccc1	27646568	UEPFTWIZLKCKTG-DEOSSOPVSA-N	418.500	5.072	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCc1cccc(OC)c1C(=O)OC	137142365	GAGMNKNJQSLFIE-QXMHVHEDSA-N	402.619	7.672	30	1	HKEF	
N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCCCc3ccccc3)cc2)CC1	142119333	OBZILQQNBUWYLS-UHFFFAOYSA-N	407.558	5.278	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)cc2)cc1CC=C(C)C	299825469	CVHKPRDYBSIPGB-VIZOYTHASA-N	416.492	6.612	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)O2	587409126	GRTKBQFVVIOJHN-QFIPXVFZSA-N	408.910	5.267	30	1	HKEF	
Cc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12	587633785	LVVWIUMNZYMBTR-UHFFFAOYSA-N	417.193	6.175	30	1	HKEF	
C=C(Cl)COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587677961	BJRHOABYWARSNW-RNODOKPDSA-N	424.741	5.517	30	1	HKEF	
CSc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1	587899198	WKWHJFWYTBDBBC-UHFFFAOYSA-N	421.374	5.035	30	1	HKEF	
CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@@H]2[C@]1(C)CC[C@]1(C)CC[C@@H]3O[C@]321	2356500254	SIBWZRVZNDKTBP-IJJZIAAZSA-N	400.647	6.354	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356789625	DNMAUZAINTWDMI-FDPNEKLJSA-N	412.614	5.523	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)C	2356791953	JECLCUZUUNIURF-LAYZMFNBSA-N	412.658	6.734	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@]2(C)[C@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356871702	NEBNSMXNXAJNMI-WSAILGMDSA-N	422.641	5.960	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	15217293	PUVPGVQDFBYJRZ-SGUKYYTLSA-N	424.537	5.512	30	1	HKEF	biogenic
Cc1cc(N[C@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)no1	28953043	VKPMTBSSEKDFTL-MRXNPFEDSA-N	417.490	5.876	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)O)cc1	43705756	MDNGVVLXKKWWOG-UHFFFAOYSA-N	417.634	7.627	30	1	HKEF	
O=C1CCC/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1	71341092	RWQYQVMSGMZBAT-FYWRMAATSA-N	416.830	6.348	30	1	HKEF	
C[C@@H]1C[C@H](N/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)CC(C)(C)C1	72103564	ZMUIDTFVRHHJSJ-UTKZUKDTSA-N	403.526	5.967	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(C)=O	95626044	RGGBUUSHDAWGIN-QFIPXVFZSA-N	400.600	5.715	30	1	HKEF	in-man
CC[C@@H](Nc1c(-c2c(F)cc(F)cc2F)c(F)nc2nccnc12)C(F)(F)F	103171110	WZWPSFOVESNUAN-SNVBAGLBSA-N	404.289	5.001	30	1	HKEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)CCc3ccccc3)CC[C@H]12	255215378	HHSXYDOROIURIP-JAFMKZBISA-N	420.593	6.063	30	1	HKEF	
N#Cc1ccc(-c2ccc(OCC(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2)cc1	587874234	YQFDJUHASSHCQY-UHFFFAOYSA-N	411.392	5.053	30	1	HKEF	
COC(=O)c1ccc(COc2ccccc2C#Cc2cc(Cl)ccc2OC)cc1	587902835	QPPOQDULZDMDJK-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
O=C(/C=C/c1cccs1)c1ccc(OCCSC(=S)N2CCCC2)cc1	1857609563	MZMPTBMMRJJTDL-MDZDMXLPSA-N	403.594	5.137	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C[C@@H]5CC[C@]43C)[C@@H]2C1	2356486674	AAKOISDNEXEACD-FSSBRMOUSA-N	412.658	6.712	30	1	HKEF	
C=C1C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C(=C)[C@H]1O	2356650779	QVMGGORUQUGORU-KXLXGQIKSA-N	410.686	7.721	30	1	HKEF	
CC(=CCC[C@@](C)(O)CCCc1ccoc1)CCC[C@H](C)C=C1OC(O)=C(C)C1=O	2356791078	GJRJTHHASXUCLL-UQBPGWFLSA-N	416.558	6.159	30	1	HKEF	
CCCCCCCC(=O)OC[C@@]1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1	34800510	UJBGCVAQDSYQPK-QDNAUZDWSA-N	424.622	5.593	30	1	HKEF	
C=C1CC[C@@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	40466797	XJPACCVLRWWBGH-SPVVDJEHSA-N	416.646	5.705	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccccc2C)c(OCc2ccc(C(C)C)cc2)n1	72183743	YYZJETPAQQNUDQ-UHFFFAOYSA-N	403.526	5.326	30	1	HKEF	
CC(=O)C1=C(C(C)=O)[C@H](C(C)=O)C=C2O[C@H]3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@@H]3C=C21	101258012	BHHFPYMJMBRAOG-JALUHCNESA-N	424.581	5.522	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C	198544473	GPZYVBVOQWNBFG-TXZJDNNISA-N	402.575	5.306	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587821177	SVIAWQVFQCLAJQ-PXNSSMCTSA-N	412.431	7.475	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(C)c2ccsc2CCN1Cc1ccco1	962708029	MIJVPLHFUPBNEZ-AREMUKBSSA-N	415.687	8.316	30	1	HKEF	
CCCCCCCCCCCC/C=C/c1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1	1857548280	IGWIJIQDEULHIH-LASATKFFSA-N	401.635	6.250	30	1	HKEF	
COc1cccc([C@H]2c3c(ccc4ccccc34)OC(=N)[C@@]2(Br)C#N)c1	1857588861	WEWQXDSJRKNOQS-PZJWPPBQSA-N	407.267	5.007	30	1	HKEF	
CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356406021	KLUQJMMSZCPRPX-IULRHLRKSA-N	414.630	5.747	30	1	HKEF	
COc1c(CC=C(C)C)cc(C=CC(=O)c2ccc(O)cc2O)cc1CC=C(C)C	2356461971	AHQPCANDOCWXDN-UHFFFAOYSA-N	406.522	6.020	30	1	HKEF	
CC(=O)C=CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(O)CCC[C@@]45C[C@]35CC[C@]12C	2356476795	PSBXVADAAHBKOP-NPOYBZBXSA-N	412.658	6.712	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)C[C@H](O)[C@@]4(C)C3=CC[C@]12C)C(C)C	2356682749	RKMPSFOSOYAPDZ-BXFXHIOVSA-N	412.658	6.446	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC=C[C@H](O)[C@H](O)[C@@H](O)CO	2356788427	XABWPSCDPCHHDR-HJOGWXRNSA-N	400.644	5.269	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O	4862441	NATTYVAFGUNUKP-RQJQXFIZSA-N	414.630	5.625	30	1	HKEF	
CC[C@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	14594206	GBZJQQUISHXMFL-KYOASZRTSA-N	421.537	5.767	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)C[C@@H](O)C1=CC(=O)O[C@H]1O	26575725	JOYRNJIWPUZFBJ-IWTVZHICSA-N	402.575	5.064	30	1	HKEF	
CCCCCCCCCCCCCCCCC(=O)c1csc(-c2ccccc2)n1	44406590	WIZDHGRUQJBQEV-UHFFFAOYSA-N	413.671	8.864	30	1	HKEF	
O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2cccc(Cl)c2)cc1	72179716	HKIVREKFHWYOGE-AWNIVKPZSA-N	414.892	6.001	30	1	HKEF	
CCCCCCCCCCCCOc1ccc([C@H](C)NC2=NCCCCC2)cc1	138060202	ZMLLRPXHINHRCC-QHCPKHFHSA-N	400.651	7.609	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](C=CC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253663503	JFHSFIQPXPMSFO-MVUNXHHASA-N	404.506	5.048	30	1	HKEF	
N#Cc1cc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2cc1C#N	587141443	SJWHAFLMKIFUOX-UHFFFAOYSA-N	402.429	5.544	30	1	HKEF	
C[C@@]1([C@@H](C#N)c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502279	KGIABPCPVBOLFZ-UGKGYDQZSA-N	410.311	5.359	30	1	HKEF	
N#Cc1ccc([C@]2(c3cccc(Cl)c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1	963101198	QNRDHMDYZXRUSN-NOZRDPDXSA-N	402.900	5.663	30	1	HKEF	
CC(C)(C)[C@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198802	WTIBAIWYXRJDMK-BDYUSTAISA-N	414.980	6.753	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(F)c(-c2cccs2)c1	963205182	NLFGLSSRAKCIHR-BDYUSTAISA-N	424.544	6.767	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356387112	IOIZWEJGGCZDOL-GGQXEAHBSA-N	400.647	6.568	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O	2356429667	DKQZQDPIMDUDSP-RCTFUZFNSA-N	408.626	6.574	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356603706	MHRFLGDBPPPYBG-DERHBDOISA-N	408.670	7.785	30	1	HKEF	
CCCCCCCCCCCCCCCCCC=CCCCC=COC[C@H](O)CO	2356654022	UZMCKFMTMPGUBS-HHHXNRCGSA-N	424.710	7.858	30	1	HKEF	
C[C@@H]1CC(=O)O[C@]12CC[C@]1(C)C2=CC(=O)[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C	2356768701	TUVXZFRJBJGPCX-BDBHDMCRSA-N	412.570	5.045	30	1	HKEF	
C1#Cc2ccc[n+](c2)CCCCCCCCC[n+]2cccc(c2)C#CCCCCCC1	40943622	AHWUTWSYBAVIPH-UHFFFAOYSA-N	414.637	5.750	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O	102193014	XILGKUFKDWNZBF-XHJWVSIOSA-N	418.662	5.618	30	1	HKEF	
C=CCOc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1	587362971	NMRNWOFDWXHYHN-UHFFFAOYSA-N	407.469	6.888	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](C#CC(=O)c1ccccc1)(c1ccccc1)CC2=O	587489146	MUCXLVRGUWIBQT-MHZLTWQESA-N	410.469	5.092	30	1	HKEF	
CCCCO[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885344	ZGCINERHCBXINC-KRWDZBQOSA-N	418.364	5.582	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1Cl	587902414	FHUSFNJKNKZHIQ-UHFFFAOYSA-N	414.244	6.102	30	1	HKEF	
CCOC(=O)c1ccc(-c2cc(O)cc(C#Cc3cc(Cl)ccc3OC)c2)cc1F	587916681	RZKQFKHRSYFXIH-UHFFFAOYSA-N	424.855	5.437	30	1	HKEF	
N#Cc1cccc(C[C@H]2CCC[C@]3(C2)NC2(CC2)Cc2ccc(Br)cc23)c1	961617258	UNXSGHISKLNKII-HOYKHHGWSA-N	421.382	5.627	30	1	HKEF	
COc1ccc2c(c1)[C@@](CCC#N)(c1ccc(C(F)(F)F)cc1)N(C(C)C)CC2	962089444	JDVNJJBWDFDJNQ-JOCHJYFZSA-N	402.460	5.528	30	1	HKEF	
Cc1cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n1-c1nccs1	963198883	AXUXOGSDGUXRKO-JWQCQUIFSA-N	424.573	5.763	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1sc(-c2ccccc2)nc1C	1772590034	HKMOKWISKDMLMD-PCLIKHOPSA-N	404.564	6.387	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3ccc(F)cc3)nn2)cc1	1857562398	YKIJLFCIZYZJJZ-GZTJUZNOSA-N	411.480	5.147	30	1	HKEF	
O=[N+]([O-])c1cccc([C@H](O)[C@H]2CCCC/C2=N\Nc2nc(-c3ccccc3)cs2)c1	2178320226	QVWCKFJKSMHDBE-CWLBTLMOSA-N	422.510	5.410	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@H]([C@@]5(O)CCCC56CCCC6)CC[C@@]42C=CC(C)=C3C1	2356355006	CIVUQBDOELXVMV-SIYOOCKDSA-N	418.665	7.683	30	1	HKEF	
COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)O)n2)cc1	892374	MNJYACUFABJXCT-UHFFFAOYSA-N	410.882	5.126	30	3	HKEF	
CO[C@@H](c1ccccc1)c1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	13859748	WFIILBSWMROYNG-LJAQVGFWSA-N	414.508	6.881	30	1	HKEF	
CCCCCCCC/C=C1\C[C@@H]([C@H](CO)OC(=O)C[C@H](C(C)C)C(C)(C)C)OC1=O	34800420	DXONXLDQCDAVKZ-KCJYFXJXSA-N	424.622	5.591	30	1	HKEF	
C[C@](O)(CSc1ccc(Cl)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1	34801493	RRTYYKXYYLPXBL-SFHVURJKSA-N	410.848	5.712	30	1	HKEF	
Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccco4)c3)ccc21	84739689	SROGQQCUQQWBCV-WYMLVPIESA-N	420.468	6.073	30	1	HKEF	
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@H]1C=C(C)CC[C@H]1C(=C)C	86051707	ZJVXDMICLAHVAH-JIPRTUFHSA-N	410.730	10.007	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Cl)cc3)c2O)O1	95592212	NBEAPVDWXNRGCV-CUVMYHFPSA-N	408.925	6.852	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	118936926	UWHKELQKZGZXIE-URTMZWJYSA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
CCCCCC/C=C/CCCCCCCC/C=C/CC/C=C/CCCC(=O)OC	238769212	BKFROYYSEXXBCL-YSZZJWBLSA-N	404.679	8.870	30	1	HKEF	
C=C(C)[C@@H]1CCC2=Cc3nc4c(C)ccc5c4c(c3[C@@H](C)[C@]2(C)C1)-c1ccccc1C5=O	587100452	KQUOIBXQFDAMRP-CVOJIUGNSA-N	419.568	7.638	30	1	HKEF	
[N-]=[N+]=Nc1c(-c2ccc(Cl)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626382	SIWCXQXMVBGHFN-UHFFFAOYSA-N	404.701	7.468	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587795144	QSQXVWBSQBBPLL-QKFKETGDSA-N	424.313	5.377	30	1	HKEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)C	587795663	SBJGJRGWOIOYHP-RCDICMHDSA-N	418.350	5.728	30	1	HKEF	
CC[C@]1(c2ccc(OC(F)F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198439	VGYOGPOEPNVPRN-RSXGOPAZSA-N	418.487	6.065	30	1	HKEF	
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2CCc2c[nH]c3ccccc23)cc1	1857542260	SBKDCSKCXRUZAG-BUHFOSPRSA-N	416.484	5.163	30	1	HKEF	
CC1(C)O[C@@]23CC[C@]4(C)c5cc6[nH]c7ccccc7c6cc5CC[C@H]4C2=CC(=O)[C@@H]1O3	1857593236	LXVZDJWVNOXLAL-HABQPGKKSA-N	413.517	5.334	30	1	HKEF	
C[C@@H]1CC(=O)O[C@]12CC[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	1857617628	TUVXZFRJBJGPCX-IMFWRQIFSA-N	412.570	5.045	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=CC=CC=CC(C)=CCO	2356465295	NBWFMUXMPATXOY-ZRJLEYOISA-N	410.598	5.751	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c(C(=O)C=Cc3c(O)cccc3O)c2O)O1	2356535772	ADQVUIXAWSHKOY-VWLOTQADSA-N	422.477	5.316	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C	2356599908	QHZOQGPHNIEZFK-YVVQCQLTSA-N	412.702	7.945	30	1	HKEF	
C[C@@H]1C[C@H]2[C@]3(C)CC[C@]4(C)C5=CC(=O)C(O)=CC5=CC=C4[C@@]3(C)CC[C@]2(C)CC1=O	2356667590	XLSRVRBFPQIONB-UEKQMLFBSA-N	406.566	6.032	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C=O)[C@H]1CC3	2356732317	MHYWFGFPMGLYBL-VNLHEESVSA-N	414.674	6.958	30	1	HKEF	
COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccc(C#N)c5)cc34)c2c1	4265686	LQYQKZPPVQHLLD-UHFFFAOYSA-N	419.488	5.313	30	1	HKEF	
C=C1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=O	38939180	AHUXFULECQULHT-SGHIUDFTSA-N	412.526	5.055	30	1	HKEF	
CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1	66079060	VHDDVMOBBOZRTR-UHFFFAOYSA-N	416.952	5.860	30	1	HKEF	
Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C	66080332	KYVMBWDMSYIENK-HXVXYLRZSA-N	419.569	5.961	30	1	HKEF	
CCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCC(C)C	85630140	IQNDYGDWSOZBKZ-WMJZSHNHSA-N	400.603	7.014	30	1	HKEF	biogenic,in-vitro
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br	103523955	BKOSATMAUTVUPC-GMQRBVGNSA-N	404.304	5.211	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(F)ccc1F	103889963	JLDCCXHYDIHURO-SPCQXPCVSA-N	415.461	5.401	30	1	HKEF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	587113547	NBWGTQZJURTYDU-JTQLQIEISA-N	408.221	5.562	30	1	HKEF	
CC[C@H](Oc1ccccc1F)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587156618	XVQAHCJRCZZRHX-ZDUSSCGKSA-N	406.301	6.270	30	1	HKEF	
N#Cc1cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)ccc1O	587188629	RUIKGRAJDGKNME-UHFFFAOYSA-N	420.266	5.149	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339750	ZIPONTYJQPIKBZ-ZFJSRUIDSA-N	405.400	5.095	30	1	HKEF	
CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NN)n3)s2)cc1	1857760504	IOAHPRLCTAMDBN-UHFFFAOYSA-N	411.575	5.600	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)c5ccccc5)[C@]4(C)[C@H]2CC[C@H]1C3	2356376386	RDZZOWADZBCYMC-OLMUOXSFSA-N	422.565	5.876	30	1	HKEF	
CC(O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C	2356471637	TZRGXVRDLYKUHZ-MUUNZHRXSA-N	418.621	8.073	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCc1ccoc1	2356570420	IAXVXZLOCDEEHV-YBGCIBKWSA-N	400.559	5.471	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@@H](OC(=O)C(C)=CC)[C@H]1C3	2356697195	MVZBZTPRPXSZCI-ZDOYRZNLSA-N	400.559	5.528	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356788086	BWDLURWTHAYLOI-ODVVUHFUSA-N	414.630	5.315	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CC[C@H](O)[C@@]2(CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12	6437777	BSSPRCKKWJRAJZ-XHRNDARMSA-N	405.626	7.207	30	1	HKEF	biogenic
COc1ccc(CN/C(=N\O)c2cccnc2Oc2cc(Cl)ccc2Cl)cc1	72102744	YWNFCSNBCIFEQS-UHFFFAOYSA-N	418.280	5.115	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl	101997321	IAAYFIPBUCNVKG-IOCKDUEOSA-N	403.353	6.188	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	194986729	MDBZWIFPZRFQAJ-ZSQFBXSQSA-N	406.642	6.175	30	1	HKEF	
CCCCCCCCC[C@H]1C/C(=N\OCc2ccccc2)c2c(O)cc(O)cc2O1	299823380	DOAHLGQEXKAVNT-XIPYDIPCSA-N	411.542	6.311	30	1	HKEF	
N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(F)cc2)n1	587510786	WQIJUHPEQLAJQN-HSZRJFAPSA-N	415.468	5.188	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(Br)s1	587918560	ALWLUZKFEWUBNL-UHFFFAOYSA-N	406.526	5.335	30	1	HKEF	
COc1ccc(-c2cccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2C)c(OC)c1	587928659	GWBNORCYGMOANP-UHFFFAOYSA-N	403.869	5.748	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccnc(N)c2[nH]1	587965201	PQKDMONRMNMBDB-KNGCJLJISA-N	408.590	5.477	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3csc4ccc(N)cc34)cc2=O)C(CC)(CC)C1=O	1772577103	RHNUNMLAOKLRDB-UHFFFAOYSA-N	409.507	5.423	30	1	HKEF	
CN[C@@H]1CC=C2C=C3CC[C@]4(C)[C@H]([C@H](C)N=C(C)C)CC[C@]4(C)[C@@H]3CC[C@H]2C1(C)C	2356426060	OGGMJUADVUDJGQ-DDHDSHSVSA-N	410.690	6.969	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356607510	KLBGJWZOEBVXJL-GALOUQHOSA-N	414.718	8.025	30	1	HKEF	
C=C(C)[C@@H](O)CCC(C)=CCc1c(OC)cc(O)cc1-c1cc2ccc(O)cc2o1	2356734145	UHTXESBLUFHPBI-QFIPXVFZSA-N	408.494	5.726	30	1	HKEF	
CCCCCCCCCCCC=CCC[C@@H](O)[C@@H](Cc1ccc(O)cc1)NC(C)=O	2356787548	BMECFWYLJPTHGG-CLJLJLNGSA-N	417.634	6.058	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	28538123	IPAZGTSTZYXZAT-QHCPKHFHSA-N	419.606	5.985	30	1	HKEF	biogenic
CCCCCCCCCCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	43443010	BEYHIFKODMGAJH-UHFFFAOYSA-N	422.565	7.465	30	1	HKEF	
C[C@@H](c1ccccc1)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21	84617519	SKIBUXKPNGJOQZ-HNNXBMFYSA-N	407.395	5.292	30	1	HKEF	
C=CCCCCCCCCCCCCCCCCC/C=C/CCCCCCCC	86046276	GWMUSMWRNDPWOB-CZIZESTLSA-N	404.767	11.111	30	1	HKEF	
COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2c[nH]c3ccccc23)cc1	95594060	QASDRSASZMVLMY-CCEZHUSRSA-N	404.469	6.288	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	169301043	BJYLYJCXYAMOFT-VIJIKRQYSA-N	416.646	5.561	30	1	HKEF	
Nc1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1	169721310	VDEPDLGVHZLBQX-XLPMDEKGSA-N	424.548	5.111	30	1	HKEF	
CCCCCC[N@+]1(C)[C@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	299815365	DVYOACVPIRTUFQ-GGCIBVLUSA-N	415.645	6.854	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OCC)cs2)cc1	299832820	WHYBXGYIFCBKRM-UHFFFAOYSA-N	403.544	5.485	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(/C=C/C(=O)c3ccccc3)o1)CC2=O	587486096	WWXJTBZTMGRPBO-XJCKULRNSA-N	402.446	5.540	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2cccc(C#N)c2)N1	587731667	JCOMGGAVIOJLPJ-FATZIPQQSA-N	421.313	5.750	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2cc(OCc3ccc(C=O)o3)ccc2c1	587907005	APOFSZTYJFFZRO-UHFFFAOYSA-N	416.860	5.886	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12c1c(F)cccc1C[C@@H]1CCCN12	963109003	UCOLNCKASVMGAS-PPNCUWOSSA-N	420.572	6.079	30	1	HKEF	
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]21C	2356347669	KSKDLJICCOWTFY-MGEFOPCBSA-N	422.606	5.056	30	1	HKEF	
CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C	2356574949	UYRFYSXXHBUZRL-GOFZDKTCSA-N	424.581	5.847	30	1	HKEF	
C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356797972	ORPPUKHNDXTVIT-CNDFOAKRSA-N	412.702	7.657	30	1	HKEF	
N#C[C@@]1(C(=O)C2CCCCC2)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1	230512072	CIZCPWDDSJZQPP-HHHXNRCGSA-N	413.517	5.699	30	3	HKEF	
CCCCCCC/C=C/CCCCCCC/C=C1/C[C@](CO)(COC(C)=O)OC1=O	34800422	CGIGTNVGWFHFHV-PGVHMUJWSA-N	422.606	5.801	30	1	HKEF	
CCCCCCCCCOC(=O)C[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	38156353	AMSRIEZDPSEPKY-WSLHLDTKSA-N	424.622	5.593	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735002	UICIJSGNQWATEM-CMJOXMDJSA-N	421.313	5.286	30	1	HKEF	
N#CCCCC[C@@]1(c2ccc(C(F)(F)F)cc2)c2c(F)cccc2C[C@@H]2CCCN21	963103262	KWKQCMTYVRGOEK-NZQKXSOJSA-N	416.462	6.193	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3csc4cc(N)ccc34)cc2=O)C(CC)(CC)C1=O	1772598656	SXOJQODEQIGJOE-UHFFFAOYSA-N	409.507	5.423	30	1	HKEF	
CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC[C@H](O)CC(=O)O	2356465226	KTAMMGIWIFDREV-SANMLTNESA-N	420.549	5.753	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)CC(C)C)CC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	2356486164	HNUFGOOFMPITDU-HTENYCCVSA-N	402.575	5.608	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356773674	GEFOKMQFONNESX-KTANPQGNSA-N	424.757	9.300	30	1	HKEF	
N#Cc1cnc2cnc(NCc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1	28563613	NGQDSIIBTBUSAP-UHFFFAOYSA-N	403.848	5.650	30	1	HKEF	
CCCCCCCCCOC(=O)C[C@@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	38156354	AMSRIEZDPSEPKY-BCHRQABDSA-N	424.622	5.593	30	1	HKEF	
CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)OCC)cc21	72105397	DWSPIBRQLOFBAG-GOSISDBHSA-N	413.989	7.475	30	1	HKEF	
O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1	98082507	WXHSJTRBWIDWSK-XNTDXEJSSA-N	413.502	5.190	30	1	HKEF	
C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255279944	XCAKPWXDUSEAEH-DXWNLBRTSA-N	411.630	5.495	30	1	HKEF	
C=CCc1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12	587028431	YDHCHQZEAUJYMM-NRSPTQNISA-N	405.567	5.428	30	1	HKEF	
N#Cc1cc(Cl)c2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2c1	587080804	GNXZQRIBENVCGQ-UHFFFAOYSA-N	405.248	5.118	30	1	HKEF	
CCCCCCCCCCCCCCCCC(=O)c1coc2ccc(Cl)cc12	587275701	DTXRVJOTUKIWPF-UHFFFAOYSA-N	405.022	9.140	30	1	HKEF	
C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CC=C	587599438	XJDFJPOYKCXCHP-OZXSUGGESA-N	414.457	5.388	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(F)c(-c2cccs2)c1	963205190	NLFGLSSRAKCIHR-XNMGPUDCSA-N	424.544	6.767	30	1	HKEF	
FC(F)(F)c1ccc(-c2csc(N/N=C/c3cc4ccccc4s3)n2)cc1	1857543345	SRUSHOWUWCYGDF-AUEPDCJTSA-N	403.454	6.490	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)N2C[C@H](C)C[C@H]3O[C@@]132	2356489458	ZHQLRICLESKKLJ-CRVJJOGSSA-N	409.614	5.200	30	1	HKEF	
N#Cc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1	13744483	OQKBUEOIKFHGHT-VSGBNLITSA-N	408.545	5.370	30	1	HKEF	
C=CC(C)(C)c1cc([C@@H]2COc3c(ccc(O)c3CC=C(C)C)C2)c(OC)cc1O	14721474	JZGVDWTXEQWPBR-SFHVURJKSA-N	408.538	5.797	30	1	HKEF	biogenic
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccccc1Cl	29486762	RHXWEURZMNLVPU-KRWDZBQOSA-N	402.976	5.262	30	1	HKEF	
CCCCCCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21	43066912	BSOCEVPQNVIKAK-UHFFFAOYSA-N	414.678	7.571	30	1	HKEF	
CS/C(=N\C1CC(C)(C)NC(C)(C)C1)N(Cc1ccccc1)Cc1ccccc1	82052480	VKXASOADMYBEHL-RWEWTDSWSA-N	409.643	5.717	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(OC)c1	85906969	OPICXYKVYSNVBV-UHFFFAOYSA-N	404.679	8.903	30	1	HKEF	
Cc1cnc(Nc2ccc(C#N)cc2)nc1Oc1ccc(OCc2ccccc2)cc1	96928901	YKGFRPPXUWDOOW-UHFFFAOYSA-N	408.461	5.772	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@H](O)C[C@@H]1O	100217907	OFHCOWSQAMBJIW-SVDWWXNYSA-N	400.647	6.590	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccc(N)cc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	118921121	HIKKUMIMNQGLJW-BKCLIDBKSA-N	409.595	5.790	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	118932832	WBRDFWVUFXXXKI-AEFDYNLKSA-N	419.521	5.385	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC	136772856	FVCFDMCSCKJPCC-LJAQVGFWSA-N	408.799	11.415	30	1	HKEF	
CC(C)=C(O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1	238777629	ANWCTHWDPSWJPF-UPXASZCJSA-N	422.477	5.496	30	1	HKEF	
COc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)C[C@@H](C)OC(C)=O)cc1	299857533	FJISGFSKIOAUFE-VVBXCHJUSA-N	407.293	5.610	30	1	HKEF	
CCCCCCCCCCCCCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440939	DJMQJJZBNVYTMS-ATIYNZHBSA-N	400.603	7.293	30	1	HKEF	
FC(F)(F)c1cc(C(F)(F)F)c2c(Cc3ccccc3)c(C(F)(F)F)[nH]c2c1	587625289	AISBLODNOGIPTJ-UHFFFAOYSA-N	411.267	6.815	30	1	HKEF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C#N)cc1[N+](=O)[O-]	587860268	PHVWFOKFLZOZMX-UHFFFAOYSA-N	403.225	5.025	30	1	HKEF	
N#Cc1cc(Cl)c([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(Cl)c1	962704492	LAOMQNJDBPHCAG-ZUOKHONESA-N	407.341	5.457	30	1	HKEF	
C[Si](C)(C)C#C[C@]1(Cc2ccccc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962711815	QEQMYDHLBWFZPR-OFVILXPXSA-N	423.673	5.508	30	1	HKEF	
CCC(C)(C)[C@]1(CC#N)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963915713	OUBIJYFENVZFKM-KOSHJBKYSA-N	414.546	5.177	30	1	HKEF	
Nc1ccc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3ccc(F)cc3)n2)cc1	1857765889	XYWRKQGITCHTOM-BUHFOSPRSA-N	407.448	6.001	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356313260	VHFQNPBWBVKOOM-GVJBCBSNSA-N	415.662	6.829	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@@H](C)CC2=O	2356476714	ISUDURLJZPCYDL-SIBVEZHUSA-N	412.570	6.459	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@@H]1O	2356538361	BSCXBLSTGMUDKH-JNMNXNBHSA-N	402.575	5.064	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21	14415429	PPCBHTAMQFLZHZ-VTUSAZOXSA-N	422.641	5.674	30	1	HKEF	
Cc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(C[C@H](c3ccco3)CC1=O)N2	43060095	GNGGHMGWVRDRIC-LFPIHBKWSA-N	422.887	6.360	30	1	HKEF	
COc1cc(/C=C/C(=O)c2sc(Nc3ccc(C)cc3)nc2C)cc(OC)c1OC	64512773	SYPPDTQWHMJPIR-DHZHZOJOSA-N	424.522	5.425	30	1	HKEF	
CCCCCC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1	100900236	SYGJRXKBDUVCFN-VWLOTQADSA-N	410.579	6.545	30	1	HKEF	
COc1ccc2c(c1)c(/C=C/C(=O)c1ccc(OC)c3c1OC(C)(C)C=C3)cn2C	653909237	HZRBRLKATMYLNZ-UXBLZVDNSA-N	403.478	5.276	30	1	HKEF	
COc1ccc2c(c1OC)[C@@](C)(c1cccc(-c3cccc(C#N)c3)c1)N(C)[C@@H](C)C2	962628215	LOEWDCNSKBTPLV-XRHLQHRESA-N	412.533	5.382	30	1	HKEF	
Fc1cccc2c1[C@@](c1ccc(C(F)(F)F)cc1)(C(F)(F)F)N1CCC[C@H]1C2	963115946	WLUAUXFSHMFWMD-YJBOKZPZSA-N	403.341	5.671	30	1	HKEF	
COc1cc(/C=N\OC[C@@H]2C[C@H]2CC[C@@H](C)c2cccs2)cc(OC)c1OC	1772625750	NZUZBESOPCCILS-GLZGLGPBSA-N	403.544	5.344	30	1	HKEF	
C=CCC1(c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)COC1	1857582615	ZKOMSTNYYIZZTB-UHFFFAOYSA-N	424.544	5.185	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2CC=C(C(C)=O)C[C@@]21C	2356330919	CQHNAARWYPDXEO-HQHJGSRLSA-N	414.630	6.502	30	1	HKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356410154	CLPAGOMKILLEAG-CAIKASPOSA-N	400.559	5.226	30	1	HKEF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)C1	2356438915	XNASBJNLSIWJAM-RNKYLYPWSA-N	422.609	6.199	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C(CC[C@H](O)C4)[C@@H]3CC[C@]12C)C(C)C	2356490418	HUHVQOIQUCPRHD-USXLPQRLSA-N	400.647	6.280	30	1	HKEF	
C=C[C@](C)(O)C[C@H](C=C(C)CC[C@H]1C(=C)CCCC1(C)C)OC(=O)CCC(=O)O	2356577816	SIBMMRHKUQMVJQ-SKPFHBQLSA-N	406.563	5.199	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccccc1	2356626895	NRBHIAVGJGXTDR-ZEQRLZLVSA-N	409.594	6.033	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C	2356795364	LXNHIAYJWDWMIX-QKLVEDFNSA-N	412.658	6.590	30	1	HKEF	
Cc1ccc(Cc2c(-c3ccc(C#N)cc3)nc3c(C)cc(Br)cn23)cc1	95600879	XHHLFHHRICADPV-UHFFFAOYSA-N	416.322	5.843	30	3	HKEF	
CC(=O)/C(=C\c1ccccc1)Oc1cc(Cl)ccc1OCCN(C(C)C)C(C)C	1846791	KZXRQDFPCORAKU-HZHRSRAPSA-N	415.961	5.847	30	1	HKEF	
CCCCCCC1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCC#N	4213934	KGUJRMZGKMMZBA-BJKOFHAPSA-N	403.526	5.397	30	1	HKEF	
O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1SCCc1ccccc1	6579530	OYOJXGMENLRLGF-UHFFFAOYSA-N	402.515	5.623	30	1	HKEF	
C1#Cc2ccc[n+](c2)CCCCCCCC[n+]2cccc(c2)C#CCCCCCC1	40943319	GKELEEOSOHGYRI-UHFFFAOYSA-N	400.610	5.360	30	1	HKEF	
CCCCCCCCCCCCNC(=N)N/C(N)=N\c1ccc(Cl)c(Cl)c1	42989522	XFYNATDZAXCIOB-UHFFFAOYSA-N	414.425	5.974	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C#N)ccc32)cc1	43523892	UOQBANOWINRMAE-UHFFFAOYSA-N	402.538	6.064	30	1	HKEF	
Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)/C=C/c1ccc(Cl)cc1	64513477	DBMYLESUSLDJLM-RUDMXATFSA-N	423.752	7.051	30	1	HKEF	
C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2)[C@@H]1n1ccnc1	66101554	QQERYPVYNLMURI-OBDBSKPPSA-N	402.281	5.133	30	1	HKEF	
Cc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=N\c2ccc(Cl)cc2)cc1	96907241	VBPXHBIPAKFMBX-WGARJPEWSA-N	406.316	6.905	30	1	HKEF	
CCCC[C@]12Cc3c(ccc4ccccc34)[C@@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O	102890049	RHQFOKAZXDDBGQ-VPUSJEBWSA-N	410.469	5.704	30	1	HKEF	
O=C1CCCCCCCCCC[C@]2(CCCN1)N=N/C(=N/c1ccccc1)S2	103212522	ICVWFPIWAUPKLR-JDSGXEOOSA-N	400.592	6.380	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1	104085642	XQNPDYAKPCRPNE-GHNNUZORSA-N	409.507	5.219	30	1	HKEF	
COc1cccc(COc2cccc(-c3cn(-c4ccc(C(=O)O)cc4)cc3C#N)c2)c1	200823781	KDLHRCFHPYMVMY-UHFFFAOYSA-N	424.456	5.302	30	1	HKEF	
C=CCc1cccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c12	587033645	ZHUYOHUNDBUITK-RKPNYOAGSA-N	410.568	5.418	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)c2cccnc12	587876411	DXTLQFMGVOJMDW-UHFFFAOYSA-N	417.723	5.100	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc2cc3c(Br)cccc3cc12	587910954	AYRKZKZERSYVAF-UHFFFAOYSA-N	421.721	6.817	30	1	HKEF	
Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1	653686949	ZRVOAFHYXYIEJS-UHFFFAOYSA-N	401.485	5.113	30	1	HKEF	
CC(C)CC[C@@]1(O)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C	2356514345	DPIBIFVQNOPWRB-TXFMNIOESA-N	412.614	5.680	30	1	HKEF	
Cc1ccc(-c2nc3ccccc3c(=O)n2C/C(O)=N/c2ccc(C)c(F)c2)cc1	3018169	AIFCUVTYJARDQB-UHFFFAOYSA-N	401.441	5.108	30	1	HKEF	
CC(C)=CC[C@]1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C2=C1C=CC(C)(C)O2	5423687	QBHFIWNWSDONQN-SANMLTNESA-N	406.522	5.565	30	1	HKEF	biogenic
COc1ccccc1[C@@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)OC(C)(C)C	28865732	IPZOUOZDIYMKQO-ZEQKJWHPSA-N	401.506	5.852	30	1	HKEF	
C=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1	40891616	DPQDGSUFUHSSRM-UHFFFAOYSA-N	411.445	5.238	30	1	HKEF	
CC(=O)C1=C(C)Nc2cc(Cl)ccc2S[C@@H]1c1ccc(Br)cc1	43015446	BXKWBXHINHUSAA-GOSISDBHSA-N	408.748	6.224	30	1	HKEF	
CCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1	49771705	PDDXKUNCGFODGC-UHFFFAOYSA-N	401.522	7.346	30	1	HKEF	in-vivo
CCCCN[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C	71341809	FBBNXYQTKWZXPO-OCDQVXHZSA-N	417.549	5.751	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(F)c(F)c3)c2O)O1	95587655	BLKPGJLDSOQYTH-CZNRWDAFSA-N	410.460	6.477	30	1	HKEF	
CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC	137662102	KUDNOVFCFRUERQ-ONFQLNJISA-N	406.695	9.094	30	1	HKEF	
CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)O	238760246	OWCQOYUMRDGWNL-UHFFFAOYSA-N	424.710	9.022	30	1	HKEF	
COc1ccc(-c2c(-c3ccccc3C#N)n3nc(-c4ccccc4)cc3n2C)cc1	253612980	IFZKRHIQGACCTB-UHFFFAOYSA-N	404.473	5.554	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257449464	IVVQZKHUQOPDBT-XKEFHTDYSA-N	410.642	6.510	30	1	HKEF	endogenous,in-man
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\Nc1ncccc1Cl	473248277	MTZMNHPJCFMHEY-RDWHUJRJSA-N	413.993	5.827	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587067381	XBLKBTIQLXGOPL-UHFFFAOYSA-N	402.725	5.962	30	1	HKEF	
Cc1cc(C)cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587333076	FTEFVUWJNKTSBQ-ZCYQVOJMSA-N	401.437	5.316	30	1	HKEF	
Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625590	GAHSSEMBRSJLBE-UHFFFAOYSA-N	411.267	7.200	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC2CCCC2)cc1	587886484	RCWCBUYVLRAGRS-UHFFFAOYSA-N	402.321	5.025	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1	587909038	ODUIMNQRVSPJFQ-UHFFFAOYSA-N	412.316	5.780	30	1	HKEF	
C[C@H](CC/C=N/O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	1857760871	MFNGKLVKGGZREY-KKAONOSGSA-N	415.662	6.973	30	1	HKEF	
C=C(CC[C@H](C)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356384069	KMZZTLKNPDAWBH-JWJRZTHOSA-N	400.691	7.635	30	1	HKEF	
Brc1ccc(C(=NNc2ccc3ccccc3c2)c2ccccc2)cc1	2356425825	STMHUHAUCFWUEY-UHFFFAOYSA-N	401.307	6.467	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC(=O)[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@]3(C)CC[C@]12C	2356735255	JCKBQNVNIHVDDV-XZYUXKPNSA-N	422.609	6.502	30	1	HKEF	
CC(C)(N)C#Cc1ccc(Cl)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2)c1	27179210	PUEUSKZGFHEWJE-UHFFFAOYSA-N	424.878	5.682	30	1	HKEF	
Oc1cc(F)ccc1/C=N/Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	58520030	SWXYQTWMQNWNGH-MWRNPHMMSA-N	417.284	5.563	30	1	HKEF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(C#N)cc2)C1	82219415	QZPZZCVNTUNYEZ-ROUUACIJSA-N	417.557	5.020	30	1	HKEF	
CCCCCCCC/C=C\c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCC2	84687118	LOTZSYKJMYSNJV-XOODDYIFSA-N	424.737	9.065	30	1	HKEF	
C=C(C(C)C)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137361898	NMTGDMNIHVGVNP-UVDVHAOQSA-N	414.674	6.526	30	1	HKEF	
C=C(C[C@H]1O[C@@H]1c1ccc(C)cc1)[C@@H](C)C[C@@H](C)C(=C)C[C@H]1O[C@@H]1c1ccc(C)cc1	238747076	CTHDLZOITPXSJS-XPBQOANCSA-N	416.605	7.438	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c2ccccc2cc2ccccc12	587887868	CICNWLXFEJMGTQ-UHFFFAOYSA-N	418.323	6.010	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(N)cc(NC(=O)OCc2ccccc2)c1	587904606	RRVYALJOQLDSRU-UHFFFAOYSA-N	406.869	5.079	30	1	HKEF	
CCCCCCCc1ccc([C@@]2(C)NCCc3cnc4c(OC)cccc4c32)cc1	963052653	GBNWLGMSUQWISJ-HHHXNRCGSA-N	402.582	6.166	30	1	HKEF	
CC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@H](C)CC	1772633290	OZWARXPEZQJYAS-GTWRNHMJSA-N	402.542	6.027	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(O)c1CC=C(C)C	1857567873	XDYYLDQDOVYZIJ-PKNBQFBNSA-N	420.427	5.833	30	1	HKEF	
COc1cc(/C=N\Nc2nc3cccc(C)c3s2)ccc1OCc1ccccc1	1857775320	FCYWZUOTHAHXKE-OYKKKHCWSA-N	403.507	5.638	30	1	HKEF	
O=C(NO)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1	1911574677	PKXVPXZZPYISNC-QFIPXVFZSA-N	424.447	5.213	30	1	HKEF	
C=C(C)C(=CCC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356525270	MCCDEYSIFZYTEH-GTDRGDBMSA-N	424.713	8.255	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H](CCCC(=O)OC)OC	2356677878	YHJWRHVSGDEMIQ-VWLOTQADSA-N	412.699	8.386	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@]21C	2356851686	QIPMNTFZFUFTDE-GRUKELDISA-N	416.646	5.635	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC=O)[C@@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@@]21C	33940332	YAKOGNWFSAFQBB-MCFZVKJISA-N	418.662	6.217	30	1	HKEF	
CC[C@@]1(C)C(=O)N(c2ccc(C)cc2)C(=S)N1c1ccc(C#N)c(C(F)(F)F)c1	49048798	SIPHQNDZYLBGMW-FQEVSTJZSA-N	417.456	5.192	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCCC(C)C	85771836	BNYPZWFLESHHNE-FTTOJWHMSA-N	412.746	10.397	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccc(O)c(C=O)c3)c2O1	95589952	HHBPVIQEBAKBIZ-ZRFNAWPJSA-N	418.489	5.717	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C\C)[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3	100268390	BJWJSOYJPSJWKC-FRJVMLBMSA-N	400.559	5.528	30	1	HKEF	
C[C@@H]1N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H](c2ccc(Br)cc2)[C@@H]1C#N	104044702	JXDCNOOJZZUDON-SCCGJGJYSA-N	421.338	5.905	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1	104082341	MZFJAXDNQNBXGS-WENBPLFZSA-N	405.585	5.489	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)C)CC[C@@H]12	223951259	VKWNWFUXGYTMCJ-KQQGDWFJSA-N	416.646	5.705	30	1	HKEF	in-vitro
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@H]21)C(C)C	255193520	AJFCALALFFWFPQ-UOGTYZRGSA-N	400.647	6.424	30	1	HKEF	
O=C1CS/C(=N\c2csc(-c3ccc(Cl)cc3)c2)N1c1ccc(Cl)cc1	299865312	TWUSUQGTJIZXDR-QOCHGBHMSA-N	419.358	6.489	30	1	HKEF	
COc1cc(/C=C\c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(Cl)c1OCC(C)C	587046490	HLHYECXSQOBTSO-PLNGDYQASA-N	416.308	5.955	30	1	HKEF	
C[C@]1([C@@H](C#N)c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502275	KGIABPCPVBOLFZ-SIKLNZKXSA-N	410.311	5.359	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3cc(Cl)ccn3c2C=O)cc1	587906620	NZAFPJYMVPQZDV-UHFFFAOYSA-N	421.283	5.529	30	1	HKEF	
C#CCOc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1	653773212	WLSQHBJZKPAIOH-HNNXBMFYSA-N	400.507	5.247	30	1	HKEF	
C#CCON=C(CCC)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O	1772649485	QGACWYAVDJXWJY-ZRJLEYOISA-N	423.597	6.059	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C	2356598015	BVYCAPFVTXXBQK-HAMFDAGPSA-N	422.697	8.009	30	1	HKEF	
C=CCO[C@H](C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21)c1ccccc1	14968762	IGNUMFRXLRBTMF-MHZLTWQESA-N	411.545	6.894	30	1	HKEF	
C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2	36479714	IKGRGZBGVAOKOU-UHFFFAOYSA-N	405.586	5.000	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC/C=C(\C)C(=O)O	102181408	NCBYNTHKMJPLDB-OCEACIFDSA-N	408.711	9.619	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1	103544809	WYJUBVHCVJJGKS-IXHPHNLWSA-N	403.478	5.157	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC	138495290	COKUIQKSCLYMNN-LJAQVGFWSA-N	408.799	11.415	30	1	HKEF	
CC(C)(C)c1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3cc(Cl)ccc32)cc1	169312641	HJRFNCXQXBTVTN-NHDPSOOVSA-N	411.885	5.350	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@H](C)CC	169622684	GPOBFHYCZFFAEX-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(SCc5ccccc5)C(=O)CC[C@]43C)[C@H]1CCC2=O	253637496	GCQDIOXKRNEKFF-MIEMUDPGSA-N	408.607	6.349	30	1	HKEF	
C/C(=N\N=C1\S[C@H](C(C)C)C(=O)N1c1ccccc1)c1ccc(Cl)c(Cl)c1	473147769	FZRXOMIPLLZBCM-UJYONQCMSA-N	420.365	5.878	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc2c3c(cccc3n1)CC2	587215105	HYLMJTHEILWPFK-XGMYLJTQSA-N	423.600	6.725	30	1	HKEF	
CC(C)(C)c1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F	587629821	JFPGCIYLMJVNIT-UHFFFAOYSA-N	421.715	6.274	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC#N)(c2ccc(Cl)cc2)N1	587697546	GXLHYZNOJKFNSU-BUXKBTBVSA-N	407.714	5.323	30	1	HKEF	
N#CC[C@]1(CCc2ccccc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962646756	VGRVWBCIJUYSOB-XTEPFMGCSA-N	407.561	5.175	30	1	HKEF	
C[C@]1(c2ccc(O)c3ncccc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963192916	QUEWGCIKGLAUDM-SHQCIBLASA-N	405.501	5.327	30	1	HKEF	
N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)c(F)c3)n2)cc1	1857582018	WQDFMBZGPWDCFV-UHFFFAOYSA-N	407.408	5.562	30	1	HKEF	
CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@@H]2[C@]1(C)CC[C@]1(C)CC[C@H]3O[C@]321	2356500252	SIBWZRVZNDKTBP-GDMOWRGVSA-N	400.647	6.354	30	1	HKEF	
CC(=O)[C@]1(Br)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356575239	GCCIFDUTISMRTG-KTEGQGMCSA-N	411.355	5.189	30	1	HKEF	
CCCCCCC(=O)[C@@]1(C#N)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1	230512016	DMXDTNNIWFGNDG-MHZLTWQESA-N	415.533	6.089	30	3	HKEF	
N#Cc1c(F)cccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F	13678269	NMIWQCPJXNFYRR-UHFFFAOYSA-N	400.310	5.232	30	1	HKEF	
C=C1CC[C@@]2(C)[C@H](C)CC[C@H](O)[C@@]2(CCC=C(C)C)[C@H]1Cc1c[nH]c2ccccc12	14614259	BSSPRCKKWJRAJZ-GHTCTGIBSA-N	405.626	7.207	30	1	HKEF	
CCCCCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1	36748768	LOBACVSXLPCRPW-XODNFHPESA-N	423.641	7.295	30	1	HKEF	
CCCCCCCCc1ccc(CCCNc2ccc(C(=O)OCC)cc2)s1	43598275	CDTIOUAGZLNMJT-UHFFFAOYSA-N	401.616	6.873	30	1	HKEF	
CCCCCCCCCCCCC/C=C1\C[C@](CO)(COC(=O)C(C)(C)C)OC1=O	49763264	SPLMSNSSRCNMHG-RUYOUXBXSA-N	424.622	5.881	30	1	HKEF	
CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC	62233973	XYQBXBMXPBVKSZ-VQHVLOKHSA-N	406.783	11.335	30	1	HKEF	in-vitro
CO[C@@](C)(/C=C/C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CCC=C(C)C	85846988	XRHIGWQFMLXJDO-PUJKICBXSA-N	424.625	7.172	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(-c3cc(OC)ccc3F)cc2)cc1	95573562	ZVEKQEZLKOEKGP-OAQYLSRUSA-N	418.464	5.662	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C	95914023	LQIHPUFPPBIWGV-ACKYKACDSA-N	410.730	9.508	30	1	HKEF	biogenic,in-vitro
CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1	101594310	GEOZVEILQGZHSF-ZBPHCFQXSA-N	413.591	5.066	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1	103931936	AIMURAHDYXRZJJ-NGUIIENTSA-N	423.534	5.522	30	1	HKEF	
C=C(C)C[C@@]1(c2ccccc2)CCN(C(C)(C)c2cn(-c3ccccc3)nn2)C(=O)O1	114984143	NGZAMCWHHYZIFK-RUZDIDTESA-N	416.525	5.206	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2cc(C(=O)/C=C/c3c(O)cccc3O)c(O)cc2O1	238774927	FDBIMSSRNZPXOC-ZUCPIXAKSA-N	406.478	5.610	30	1	HKEF	
C[C@@]12CCC(=O)C=C1C=C(Cc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253634917	WBRDFWVUFXXXKI-LSQOFAOZSA-N	419.521	5.385	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C#N)(c3ccc(Cl)c(Cl)c3)CC1)O2	587377358	WSKJPNJBMXGKCC-UHFFFAOYSA-N	415.320	5.624	30	1	HKEF	
N#Cc1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587620712	FJGFHWQPJUMVCU-UHFFFAOYSA-N	416.076	5.108	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(OC3CCCC3)cc2)cc1	587906709	PJYVKQZEHRQGAI-UHFFFAOYSA-N	402.921	6.737	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccnc(O)c2[nH]1	587964536	BPEWOHHGWOCWQD-KNGCJLJISA-N	409.574	5.600	30	1	HKEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1C[C@H]3OC(=O)C(C)=CC	2356392890	SFTHOMYEOSTHOE-AONLGMNESA-N	400.559	5.528	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)OC)[C@@H](OC(=O)C=C(C)C)CC[C@]4(C)[C@@H]2CC[C@H]1C3	2356411820	ZYSFUPUEWMTDAO-XBIABUBVSA-N	414.586	5.616	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@H]1O	2356538362	BSCXBLSTGMUDKH-NRKQNNBVSA-N	402.575	5.064	30	1	HKEF	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@]43C)[C@H]2C1	2356554431	PFOJFEVLTKXQKE-GLCRBJRCSA-N	424.625	6.294	30	1	HKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356606397	ODFZDCGIBPRSKS-YQWKZKMJSA-N	404.591	5.364	30	1	HKEF	
O=C(O)C(O)=C(Cl)C=CC(=O)[C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	2356826420	HXBWHTRCTIAYBX-LLVKDONJSA-N	418.487	5.012	30	1	HKEF	
COc1cc2c(-c3ccc4[nH]ccc4c3)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC	36388793	HAUNZDGCAXOKBL-UHFFFAOYSA-N	422.440	5.497	30	3	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	27525520	UHMPCVGLSKFXHR-KLAYMQNPSA-N	416.646	5.705	30	1	HKEF	
COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1	29322916	YBMVPPJYKNXPHQ-VQHVLOKHSA-N	410.491	5.346	30	1	HKEF	
CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2	34800311	MVQGUYKZTHVOEH-UPVQGACJSA-N	403.607	5.291	30	1	HKEF	
CCCCCCCC[C@H](O)c1ccc2ccc(C[C@@H](O)CCCC(=O)O)nc2c1	36189779	MVUFMRKDROQADZ-GMAHTHKFSA-N	401.547	5.177	30	1	HKEF	
CC1(C)[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)[C@]12C=Cc1ccccc12	44709688	CWUDZUQQZDXUHF-BXTSTYNKSA-N	421.496	6.208	30	1	HKEF	in-man
COc1ccc2cc([C@@H](C#N)OC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)ccc2c1	45335529	ZSZVYNGBRKTWKV-LMMKCTJWSA-N	404.293	5.547	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)c(-c3ccc(F)cc3)c2)cc1OC	73197213	CQVGIXMAEVEDRL-UUILKARUSA-N	419.452	5.364	30	1	HKEF	
Cc1ccc(Oc2ccc(-c3ccn(CC4CC4)c(=O)c3C#N)cc2Cl)c(C)n1	84669961	WCDMWTMQRKCCFV-UHFFFAOYSA-N	405.885	5.255	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccc(F)cc1C(F)(F)F	103276868	DTWSMFKTCNZWLX-QWRGUYRKSA-N	407.407	5.038	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccncc2)/C1=C(/O)OCC(C)C	103895297	CDBZGICIHQETFL-GIGIUCTFSA-N	416.521	5.483	30	1	HKEF	
CC(/C=C/C=C(C)/C=C/C(=O)O)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	145294420	UYRFYSXXHBUZRL-HGHPREQESA-N	424.581	5.847	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(OCc2ccccc2[N+](=O)[O-])cc1	169322196	KMOFZUKVIFSOTN-FNCQTZNRSA-N	419.864	6.123	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255260780	QGLZZXBNAZUHDF-XJJQXQETSA-N	412.702	7.635	30	1	HKEF	
CCCCCOc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1Br	587189271	ASOQIGKNDOBADD-UHFFFAOYSA-N	414.303	5.345	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3c(C)cccn3c2C=O)cc1	587906878	XIPOTQMWALFBAH-UHFFFAOYSA-N	400.865	5.184	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCCC(=O)O1	2356454638	RONCAXWVTXWPAM-AREMUKBSSA-N	408.711	9.294	30	1	HKEF	
C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356530564	FSEFAXVBEFFTJL-GALOUQHOSA-N	412.702	7.801	30	1	HKEF	
C[C@@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356664838	KCQPCCFLWJWOMT-SOSRKDHTSA-N	414.630	5.699	30	1	HKEF	
COc1ccc(Nc2cc(/C(O)=N/Cc3ccco3)c3ccccc3n2)cc1OC	4909572	BAGPBVYOELZSLU-UHFFFAOYSA-N	403.438	5.093	30	1	HKEF	
C[C@@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1nccs1	28953030	VNNFOUYQFXDQPL-INIZCTEOSA-N	419.531	6.036	30	1	HKEF	
N#Cc1cc(Cl)cc(Oc2ccc(Cl)c(OCc3n[nH]c4ncccc34)c2)c1	45318599	VLBYBADPLXQGNF-UHFFFAOYSA-N	411.248	5.508	30	1	HKEF	
Cc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)s1	64531851	ZKLCDBFUWVNCTN-UDWIEESQSA-N	402.943	7.006	30	1	HKEF	
CCCCCCCCCCCCC[C@H]1C[C@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1	85562872	UAFRNLHPKTXIOW-KYPHJKQUSA-N	418.618	6.168	30	1	HKEF	
CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CC=O)CC[C@H]21	95603305	CGQWUYOPAIRUAK-RRLKHSHUSA-N	408.582	6.120	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	103522679	PWKSLQZKBCPMME-AIYKNINPSA-N	407.897	5.715	30	1	HKEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	104007948	RMDAQSXNOZKWPQ-UQNFDQQLSA-N	405.947	5.445	30	1	HKEF	
C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](CCCCCCCC)[C@]4(C)CC[C@H]32)OC1=O	195287864	HGNUUNGSZFJGMX-IAZJMOGUSA-N	400.647	7.468	30	1	HKEF	
CC[C@@H](C)C(=O)/C=C(\O)[C@@]1(CC=C(C)C)C[C@@H]([C@](C)(O)CCC=C(C)C)OC1=O	199522126	SHEGYJDJXRYPJS-WRZPFIAYSA-N	406.563	5.199	30	1	HKEF	
CC(/C=C\[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO	261495951	FTNZYJHYERPLRL-NGCAAAAASA-N	412.614	5.975	30	1	HKEF	endogenous,in-man
Cc1sc2c(c1C)CCN[C@]2(CCc1cccc(Cl)c1)c1ccc(C#N)cc1	963004125	AQARLWZYDGFARY-XMMPIXPASA-N	406.982	5.912	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C1=O	2356462020	CCDPFNRYKYEVHN-VVVYCHCJSA-N	410.598	5.421	30	1	HKEF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356472785	JGPRZIQBLSTSOH-DZRZADDHSA-N	410.686	8.009	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356478614	KVMYKLHJBYIOKD-OYORSITJSA-N	412.658	6.542	30	1	HKEF	
C=C[C@@H](O)C#CC#C[C@H](C=CCCCCCCC)OC(=O)Cc1c[nH]c2ccccc12	2356497479	PCBVETCLGQWQIE-RPWUZVMVSA-N	417.549	5.093	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)=CC)C(=O)O)[C@@H]2CC[C@H]1C3	2356571466	RUTIDNHIYRZGQA-YEPLINDWSA-N	400.559	5.530	30	1	HKEF	
COc1ccc2c3c(c(=O)oc2c1)[C@H](C)[C@](C)(CCC=C(C)CC(=O)C=C(C)C)O3	2356574518	CFWNWDVCOMJDMK-GKVSMKOHSA-N	410.510	5.708	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356704875	LTLKHSBYMNKWPF-IQSXHFKZSA-N	414.674	6.814	30	1	HKEF	
N#Cc1ccccc1/C(O)=C/c1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl	100768635	QWFOPYAJPSTRJN-MTJSOVHGSA-N	417.827	5.106	30	1	HKEF	
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(C(F)(F)F)cc1	103274897	CTBSQHVZSMEJMH-MEFGMAGPSA-N	419.830	6.337	30	1	HKEF	
CCOC(=O)[C@H](CC)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1	169346524	IVZPOGQDAXWGNA-CGIBVWHJSA-N	411.885	5.438	30	1	HKEF	
CCCCCCC/C=C\CCCCCCC[C@@H]1C/C1=C\CC/C=C\CCCC(=O)O	238759297	WOKKKNCLWMNQRB-MZVNHOFUSA-N	416.690	9.171	30	1	HKEF	
C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	263614651	QIBLFDGXKLKYFD-HNFKANRHSA-N	414.630	5.747	30	1	HKEF	in-vitro
Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1	299811363	MPHRSTKMSRFCFW-BIYDSLDMSA-N	424.588	6.678	30	1	HKEF	
C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc12	586947051	JOYOQCXVBPVPFY-UHFFFAOYSA-N	417.534	5.376	30	1	HKEF	
N#CC[C@]1(c2ccc(N3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587514136	MDSUJGNSCLECGZ-AREMUKBSSA-N	400.522	5.330	30	1	HKEF	
N#Cc1cncc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1	587587206	MSOHWNXVKBSBQW-ZEQKJWHPSA-N	420.424	5.029	30	1	HKEF	
CC[C@@H](C(=O)Nc1cccc(-c2nc(-c3ccc(C#N)cc3)cs2)c1)c1ccccc1	587921711	UGDYNMLLBNCPLF-HSZRJFAPSA-N	423.541	6.481	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1nc2ccccc2n1C1CC1	963189894	MOAPWFHSOZHIIA-UIOOFZCWSA-N	404.517	5.584	30	1	HKEF	
Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1	1857633694	ZSOAVWZOFMUNSV-JVWAILMASA-N	423.907	6.187	30	1	HKEF	
Cc1oc(-c2ccc(/C(N)=N\C(C)C)cc2)c(C)c1-c1ccc(/C(N)=N\C(C)C)cc1	6520436	HFZCRXJRHVRCGS-UHFFFAOYSA-N	416.569	5.458	30	1	HKEF	
N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cncnc1	28903071	JQUXVCVKPJKGRX-UHFFFAOYSA-N	403.272	6.051	30	1	HKEF	
N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCCC3)c2n1	40952261	SKABQRUBNPTKTK-UHFFFAOYSA-N	406.961	6.298	30	1	HKEF	
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCCC1	45227266	OBCKZWMKENXCGU-UHFFFAOYSA-N	411.505	5.082	30	1	HKEF	
COc1ccc(S/C(=C/c2ccc(C)s2)C(=O)c2ccc(Cl)cc2)cc1	64516540	OHLYHXBLDUZFGN-DEDYPNTBSA-N	400.952	6.735	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CC[C@H]1CC[C@@H](CCCCCCCCC)C1	231934839	QIOAXSCBIPZQIO-JBOQNHBVSA-N	420.810	11.271	30	1	HKEF	
CCc1cccc2c([C@@]3(CC#N)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12	587588061	JGELOMSRSGXLQI-ATIYNZHBSA-N	424.456	5.207	30	1	HKEF	
Cc1cccc(-c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)n1	587625462	CVRWNPHTLAUUFH-UHFFFAOYSA-N	412.255	6.595	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587817258	AYKGUUKMPGHKBU-HOIFWPIMSA-N	412.431	7.330	30	1	HKEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc2ccc(Cl)cc12	587898967	QFIUUZSNRNQVEX-UHFFFAOYSA-N	422.764	5.880	30	1	HKEF	
COc1ccc(C(=O)Cc2cccc(F)c2)c(C#Cc2cc(Cl)ccc2OC)c1	587916344	ICPCZBYBXTXSOI-UHFFFAOYSA-N	408.856	5.322	30	1	HKEF	
N#CCCCCCC[C@@]1(c2ccccc2Br)NCCc2ccc(O)cc21	963341977	PGWXWIUNRBRISV-QFIPXVFZSA-N	413.359	5.408	30	1	HKEF	
Clc1ccc(/N=C/c2cc3cc(-c4nc5ccccc5[nH]4)ccc3n3nnnc23)cc1	1857547860	BZGHFJSPVQKSCT-DHRITJCHSA-N	423.867	5.225	30	1	HKEF	
CCCCCCCCCCN1C=CC(=CC=C2C(C)=Nc3ccccc32)c2ccccc21	1857623030	BECCUXRGRXYOOJ-UHFFFAOYSA-N	424.632	8.734	30	1	HKEF	
C=C(C)C=Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC	2356569520	NCRSCUAICIRLHP-QHCPKHFHSA-N	420.505	5.911	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CC[C@@H]1C(=C)CC[C@H](C)C1(C)C)CCC=C(C)CCC=C(C)C	2356679135	HPSGBNNXGWVMDS-PLPKJQRDSA-N	424.757	10.253	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@H]2CC(=O)C(CO)=C[C@@]12C	2356802528	SIYQKRIMGYNHRL-TYVWTKOLSA-N	416.602	5.085	30	1	HKEF	
C/C=C(\C)C(=O)c1c(OC)c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@@H]1[C@H]2C1(C)C	13382639	XUJFXYZEIQQTRC-RHNGCLBRSA-N	416.473	5.502	30	1	HKEF	
CC[C@]1(C)C(=O)N(c2ccc(C)cc2)C(=S)N1c1ccc(C#N)c(C(F)(F)F)c1	49048794	SIPHQNDZYLBGMW-HXUWFJFHSA-N	417.456	5.192	30	1	HKEF	
CCCCN/C(Cc1ccccc1)=N\P(=O)(Oc1ccccc1)Oc1ccccc1	53193358	OVQGJBBSSYBCQH-UHFFFAOYSA-N	422.465	6.283	30	1	HKEF	
COc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)c(C)c1	72185632	MXWNPFSMILUBHG-UHFFFAOYSA-N	423.538	5.147	30	1	HKEF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](OCc2ccccc2)C[C@@]2(C)[C@H]1CC[C@@]21CO1	84632136	BUOMVIXMSPNQOU-WVDHIBPVSA-N	410.598	5.354	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	95912437	HHXYJYBYNZMZKX-CHAWCIKXSA-N	410.730	9.054	30	1	HKEF	
CCCCCCCCCCCCCC(=O)CCCC(=O)NCc1ccc(Cl)cc1	96282623	QYWCEKRYSFSUNU-UHFFFAOYSA-N	422.053	7.397	30	1	HKEF	
C=CC(C)(C)c1cc2c(OC)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@@H]1O[C@@H]31	101815850	XDQCLLKHRXAJJW-LEWJYISDSA-N	410.510	5.340	30	1	HKEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1	103995577	IIGHTMRGLSNADH-VZFXBBDVSA-N	417.546	5.566	30	1	HKEF	
COc1cccc(-c2c(C)c([C@H]3C(=O)C=C(C)OC3=O)nc3c2oc2ccccc23)c1	587367176	UJBNKEIGSDMHEW-OAQYLSRUSA-N	413.429	5.078	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21	587803395	PTXXQGWNHUYCSG-GTJPDFRWSA-N	412.306	5.069	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2cccc(Cl)c2)c(C=O)c1	587902270	PCUBPNBWUDYXNG-UHFFFAOYSA-N	411.284	5.793	30	1	HKEF	
C[C@@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nc2ccc(F)cc2s1	653716345	MXXKOVMTQAAENN-ZCFIWIBFSA-N	422.297	5.056	30	1	HKEF	
COc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)c(C#N)c(OC)n2)cc1OC	1857745697	QGGVCWPSTOBZPG-UHFFFAOYSA-N	415.276	5.620	30	1	HKEF	
C=C(C)C(C)(C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356464791	CGUJNZGCCXPWEZ-AGECUREYSA-N	412.702	7.945	30	1	HKEF	
CC(C)[C@H](C)[C@H]1O[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356594781	ZPODYVOEXOEZAC-MFIAOKNVSA-N	414.674	6.622	30	1	HKEF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](CCCc1ccccc1)CC1=CC(=O)CC[C@@]13C	3939138	YGTKDYTYEJUJDJ-UELGWYSCSA-N	404.594	6.336	30	1	HKEF	
C=CC/C(=C\CO[P@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C	13557435	PZTKNWVDWLMZOI-IUBLYSDUSA-N	408.368	5.188	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccn2)co1	34803512	DOZFAFYEXMLJRD-KTKRTIGZSA-N	410.602	7.957	30	1	HKEF	
CCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCc2ccccc2)C=C1	43279079	YQLUIQKAUYUBSB-NKFKGCMQSA-N	413.565	7.301	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)C(C)=O	85643770	USIUQTWXNFDIOS-NSOVKSMOSA-N	422.782	10.450	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccc(C)o2)/C1=C(\O)OC(C)C	103875776	ACEUXDICEGVHMM-SJQDLUOESA-N	411.523	5.803	30	1	HKEF	
C/C1=C/C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C\CC1	169346209	UTGBBPSEQPITLF-HXCXKVMUSA-N	402.575	5.186	30	1	HKEF	
CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(C)c2)c1O	238756640	ODURFTLDCPDPQD-ZBRBUNBJSA-N	406.522	6.243	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255219701	IKLFFDNEMXEQRX-HDVHSARJSA-N	424.713	7.945	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C	255272815	VEVKLOLYYQLRRV-DZSFYNERSA-N	424.713	8.233	30	1	HKEF	
C=CCc1cccc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c12	586997990	GLZPFBXHCIMFPJ-WYMLVPIESA-N	405.295	6.484	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)c1coc2ccc(Cl)cc12	587276842	WWCKCJNVFHPBJK-MDZDMXLPSA-N	417.033	9.306	30	1	HKEF	
C=CCOc1cc(Cl)c([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587460035	KZGWBJNQTZLQII-HXUWFJFHSA-N	416.901	5.668	30	1	HKEF	
O=Cc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1	587883199	ALQHPUOOEGDLPO-UHFFFAOYSA-N	422.311	5.183	30	1	HKEF	
N#Cc1cccc(NC(=O)c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1	1857612722	ASNNCILBXQEACW-UHFFFAOYSA-N	414.358	5.547	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@]4(C)CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@@]4(C)CC[C@@]32C)[C@@H]1C	2356331306	YTEACZLCAYGMIB-LDVRHFDYSA-N	424.757	9.444	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356415414	KQLIEAJMXAYVAV-WFCVGYBNSA-N	408.670	7.785	30	1	HKEF	
CC(C)=C[C@@H]1C(=O)C(C)=C[C@H]1CC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1	2356516144	NDNRSEWGNFSFQF-SHQBLQIYSA-N	408.582	6.629	30	1	HKEF	
C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	13651819	JEWYYHKAARSEJX-BACAPVEPSA-N	408.582	5.747	30	1	HKEF	
Clc1cccc(Cl)c1CO/N=C/C1CCN(CCCc2ccccc2)CC1	28971424	TYMLNUUWQYYETK-PCLIKHOPSA-N	405.369	5.841	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(C)C1=O	34517876	UIUVNWSNDJMLEF-VOLDSXALSA-N	410.598	7.432	30	1	HKEF	biogenic,in-vitro
CCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1Cl	42963854	QJXUTBFXBJDVPC-QHCPKHFHSA-N	412.936	6.424	30	1	HKEF	
CCCCCCCCCCCCCCCCCCO[C@@]1(C)NC(=O)C(C(N)=O)=C1C	43366285	ATUJTFRDKCXFRO-RUZDIDTESA-N	422.654	5.912	30	1	HKEF	
O=C(C[N+]12CCCc3cccc(c31)CCC2)c1ccc2ccc3cccc4ccc1c2c34	72139399	XHJJZLWECBOCKD-UHFFFAOYSA-N	416.544	6.667	30	1	HKEF	
CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)Oc1ccccc1	84690636	OAYQDQSSVHHKLE-UHFFFAOYSA-N	411.608	6.748	30	1	HKEF	
O=C1CCCCCCCCCC/C(=N/OCc2ccc(Cl)cc2Cl)CCN1	103171465	GPHRGZVVHJUVID-PLRJNAJWSA-N	413.389	6.287	30	1	HKEF	
CC1=C(/C(O)=N/c2ccc(C)cn2)[C@H](c2ccc(N(C)C)cc2)C2=C(O)CCCC2=N1	103660445	YPTXMBLVJLLMBO-QHCPKHFHSA-N	416.525	5.552	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#C/C=C/CCCC/C=C/C=C\Br)O1	137095589	SIGCVFNQCARPAM-NGMVDOTQSA-N	409.364	5.462	30	1	HKEF	
CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccc(C#N)cc2)cc1	169330442	KCLLKQWEJZPFLJ-UHFFFAOYSA-N	414.896	5.019	30	1	HKEF	
Cc1cc(C)nc(/N=C/[C@@H](C#N)C(=O)c2cccc(CSc3ccccc3)c2)n1	169727568	HZYRDMZTPCHBCK-UMFTVLFGSA-N	400.507	5.111	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587109594	GNKUAMXOLYAAER-UHFFFAOYSA-N	418.728	5.306	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(Br)c(F)c(F)c2[nH]1	587227994	FMGBXJLNONMRJC-UHFFFAOYSA-N	416.310	5.013	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336058	XNCJSOWBABZTCX-JCTONOIOSA-N	421.855	5.610	30	1	HKEF	
C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OCCC	587440362	GNJHIXXIZDQVCS-DVECYGJZSA-N	408.494	5.100	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587591601	DCANJWFQRPBHSQ-IGKIAQTJSA-N	422.436	5.260	30	1	HKEF	
CC(=O)c1c(C(F)(F)Br)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625608	HDAMMMUJPMYTNR-UHFFFAOYSA-N	424.085	5.852	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2C)cc1	587905615	BQUONQINRZKERR-UHFFFAOYSA-N	419.864	5.007	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]1(C)C(=O)C(CC=C(C)C)=C2O[C@@H](C)CC(O)=C2C1=O	2356361056	UCPJRAZQSDHPEC-AFMDSPMNSA-N	412.570	6.459	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356473659	MLAIIMMDMSUHSS-DJWIQIHTSA-N	412.658	6.590	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1	2356499659	ITXSNJVBFNJNNX-RUZDIDTESA-N	406.478	5.610	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CC[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CCC[C@](C)(O)CO)C1	2356746863	WWGCQHXFACVYPT-FCPKDKFSSA-N	416.646	5.706	30	1	HKEF	
N#C[C@@H](CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)[C@H](O)c1ccccc1	40566954	IZFFPTDXHXKHAO-NZQKXSOJSA-N	419.912	5.247	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)cc1	58569545	SSECUIZMWCDJHX-MDWZMJQESA-N	406.522	6.281	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	100218082	GMRQFYUYWCNGIN-OHKDLOKOSA-N	416.646	5.705	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	137573515	LKDRSTSIYBRIGG-XJSYTOADSA-N	410.642	6.798	30	1	HKEF	
C=CC(=C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C	238785596	HVNMFMZGDPZXND-XNSOQYQASA-N	408.714	10.381	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	255197247	AVFLDWQHIWZEHL-YQMQXBQESA-N	400.647	6.568	30	1	HKEF	
CC(C)COc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587190627	KVGWECKYTMUTTK-CYBMUJFWSA-N	414.303	5.372	30	1	HKEF	
N#Cc1cc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c2cc1C(F)(F)F	587270775	TYQDSSSSNANSPE-UHFFFAOYSA-N	409.327	5.091	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1C#N)(c1cccnc1Cl)CC2=O	587458997	BYHDWPVFVQHEHO-DEOSSOPVSA-N	418.880	5.174	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#Cc2ccccc2)s1	587611960	HXCZHUMKGNCREK-BVAGGSTKSA-N	424.477	5.556	30	1	HKEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc([C@@H](C)CC)cc12	587639850	DZTNRBAMBUWKJN-VIFPVBQESA-N	413.333	6.148	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587691532	CEKCCAAKGRSAJY-WYRIXSBYSA-N	410.714	5.430	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)NCCCCc1ccccc1	587901379	AHZLITRTXVLKRT-UHFFFAOYSA-N	417.936	5.501	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)c1ccc(F)cn1	963197436	STZZZIOOQHWOHD-XCZPVHLTSA-N	419.503	5.636	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2C12CCC(OC1CCCCC1)CC2	963197801	TVDUZTSTHGRNPY-QLADNINMSA-N	414.593	6.297	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C(=O)OCC)[C@@H](C#N)c1cccc(Cl)c1	963237074	GVVSAIJHTKBMEP-OUPRXKBMSA-N	410.945	5.062	30	1	HKEF	
CC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2	1857620589	PHKLPPLFTQEZFS-AUEPDCJTSA-N	413.319	5.069	30	1	HKEF	
CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	2356507776	HBWJZSWEQJLURT-UHFFFAOYSA-N	410.510	5.530	30	1	HKEF	
CC(C)CC[C@@H](O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356518815	DCHUFDLUIZXFQS-TXLJJDLMSA-N	416.646	5.683	30	1	HKEF	
CCCCCCC=CCCCCCCCCCc1cccc(OC)c1C(=O)OC	2356554011	OWEILIZLTWHWKK-UHFFFAOYSA-N	402.619	7.672	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@@H](O)CC3=CC(=O)[C@@H]12)C(C)C	2356714922	AJFCALALFFWFPQ-JPBHMLCXSA-N	400.647	6.424	30	1	HKEF	
COc1ccc(N/C(S)=N/CCC2CCN(CC3CCCCC3)CC2)cc1OC	13734800	LGJLDKOPFKVCJN-UHFFFAOYSA-N	419.635	5.084	30	1	HKEF	
CC1CCN(CCCCCCSc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1	40933619	QEQVQFANPFJETM-DTQAZKPQSA-N	421.650	6.967	30	1	HKEF	
CCCCCCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1	42923790	CDNHIVWRYLTGDG-UHFFFAOYSA-N	420.770	7.912	30	1	HKEF	
CCCCCCCCCCCCCC(=O)Nc1ccc([C@@H](O)P(=O)(O)O)cc1	72105520	DBSHFRDFLFUONB-NRFANRHFSA-N	413.495	5.495	30	1	HKEF	
C#CCOc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2	96940416	NQRXKDRIIHJHIN-RVDMUPIBSA-N	415.533	5.625	30	1	HKEF	
C=C(CC[C@@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	196183111	VQGJAGVSEUHKEJ-XWEDIQBQSA-N	414.718	8.025	30	1	HKEF	
CCCCCCCCCOc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1	219694808	YZRJCQCJZXWCQJ-UHFFFAOYSA-N	402.579	6.365	30	1	HKEF	
C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H](O)/C=C1/C(C)(C)C[C@H](O)C[C@]1(C)O	238764169	JPXAXNVNJAVGLE-SONQGYIJSA-N	412.614	5.733	30	1	HKEF	endogenous,in-man
CN(C)C=Nc1ccc(OCCCCCCOc2ccc(N=CN(C)C)cc2)cc1	253685446	XNGRNGZXMSBJTO-UHFFFAOYSA-N	410.562	5.148	30	1	HKEF	
CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	255262680	RMKUNHROPPZENV-UJFXSCADSA-N	408.626	6.718	30	1	HKEF	
C=CCc1cccc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c12	586997988	GLZPFBXHCIMFPJ-OWBHPGMISA-N	405.295	6.484	30	1	HKEF	
N#Cc1ccccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587571831	MOGYBASUAXKERL-RDGATRHJSA-N	409.397	5.227	30	1	HKEF	
COc1ccc(CSc2ccc(C#Cc3cc(Cl)ccc3OC)cc2F)cc1	587916217	FQZPDBMJXXBRTA-UHFFFAOYSA-N	412.913	6.188	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1	587956414	APLSEWPKWQEIPR-UHFFFAOYSA-N	405.380	6.267	30	1	HKEF	
N#C[C@H](c1ccc(Cl)cc1)[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962629102	INYLPQJHBUXWJH-DMDYGQEQSA-N	413.952	5.435	30	1	HKEF	
CC[C@]1(c2ccccc2OC(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963202262	INZUDVCZLDQJDY-ZEQKJWHPSA-N	418.487	6.065	30	1	HKEF	
FC(F)(F)[C@]1(C#CC2CC2)NC(=Nc2cccc(Cl)c2)Nc2ccc(Cl)cc21	1857583430	OUVUTWOCKMMSAR-LJQANCHMSA-N	424.253	5.867	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356402394	GHGKPLPBPGYSOO-AFAADKLXSA-N	412.702	7.945	30	1	HKEF	
C[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)CC(=O)O	2356450496	WUHBKBIVPOXWMM-OOZFBWTNSA-N	410.598	6.214	30	1	HKEF	
CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356592747	JKNOXDGSYQSJQT-MPWFCOHESA-N	410.686	8.153	30	1	HKEF	
CC(C)[C@@H](/N=C1\C[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1O)C2(C)C)c1ccccc1	17211533	BKNBCHQJHMGYDF-KMRBOVQZSA-N	404.554	5.995	30	1	HKEF	
CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CC1CCCCC1	28951219	YVFYLFQVQFEOSK-VWLOTQADSA-N	409.574	5.069	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@@]21C)C(C)C	34105357	GKFHBWBDOADOEV-HFOUWSASSA-N	412.658	7.065	30	1	HKEF	
CCCCCCCC[C@@H](O)c1ccc2ccc(C[C@H](O)CCCC(=O)O)nc2c1	36189778	MVUFMRKDROQADZ-FYYLOGMGSA-N	401.547	5.177	30	1	HKEF	
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OC(c1ccccc1)c1ccccc1	40393004	PCIHOKWKHOCPFU-VWLOTQADSA-N	420.530	5.386	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)C(C)=O	85643759	USIUQTWXNFDIOS-WUFINQPMSA-N	422.782	10.450	30	1	HKEF	
CCN(CC)C(=O)[C@@H]1Sc2ccccc2-c2c1c1cc(C#N)ccc1n2CCF	96909200	SNJYUMRFDSCNJR-JOCHJYFZSA-N	407.514	5.165	30	1	HKEF	
C=C(C)/C=C/C[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1	169292580	CZECWCCJJGKHQY-ASBSEJSVSA-N	400.559	5.209	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	255224271	KWSAGEUCYXRPTA-HEQGEZKBSA-N	424.713	7.801	30	1	HKEF	
CC(C)(C)Cc1c(C#Cc2ccsc2)sc(N)c1C(=O)c1ccc(Cl)cc1	299826581	MVKASSCPNGWQKZ-UHFFFAOYSA-N	413.995	6.265	30	1	HKEF	
CCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587402739	HHXLTYVBKRKYJL-HHHXNRCGSA-N	407.598	7.359	30	1	HKEF	
Fc1ccccc1-c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626580	UNSSLRSBQXUAHX-UHFFFAOYSA-N	423.331	7.679	30	1	HKEF	
C=C(C)Cn1nc(-c2ccc(N(CCCC)CCCC)cc2O)c2ccccc2c1=O	587660099	CWGUBPASSQDOFF-UHFFFAOYSA-N	419.569	5.752	30	1	HKEF	
O=Cc1ccc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1	587882081	KQRWQQRIBKUTTH-UHFFFAOYSA-N	422.311	5.183	30	1	HKEF	
CC(=O)[C@@H]1CCc2ccccc2[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963202028	HIAVAUVLFWVREZ-WIRXVTQYSA-N	406.529	5.205	30	1	HKEF	
CN1CCC(=NNc2nc(-c3ccccc3)c(/N=N/c3ccc(Cl)cc3)s2)CC1	1857638272	IJAMQRHSFLFUNM-SHHOIMCASA-N	424.961	6.372	30	1	HKEF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCOc3ccccc3)cc1OC2(C)C	1857650617	GFYUWCJVQFJANJ-RGTMNKAFSA-N	421.537	5.823	30	1	HKEF	
C[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC[C@]34C)[C@@H]2[C@@H]1C	2356329226	YJVXDRHQRLHFGY-VEMWIYEUSA-N	424.713	8.233	30	1	HKEF	
C=C[C@](C)(O)C[C@H](C=C(C)CC[C@@H]1C(=C)CCCC1(C)C)OC(=O)CCC(=O)O	2356577815	SIBMMRHKUQMVJQ-ROKPMTFOSA-N	406.563	5.199	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O	2356800884	RFBJODRPWDQHGR-PYFBMLDISA-N	424.713	8.111	30	1	HKEF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	5763657	QEGQIJLALWETNE-CLGLNXEMSA-N	410.598	5.698	30	1	HKEF	in-vitro
C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1	13492822	CFVOLTWOOMEMAM-DUXPYHPUSA-N	407.271	5.127	30	1	HKEF	
CC(C)c1ccc(COC(=O)c2cc(/N=C/c3cc(O)ccc3O)ccc2O)cc1	27994484	SECCFKQVCCVCKD-DHRITJCHSA-N	405.450	5.034	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2ccsc2)o1	42834581	SYHZJVNLPKPTLE-KTKRTIGZSA-N	401.616	8.233	30	1	HKEF	
CCOC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1	66258604	KALBEVISAZNDOS-UHFFFAOYSA-N	411.259	5.181	30	1	HKEF	
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C#N)c3)c1)=N2	101383341	GULBXBDWXRIUAY-UHFFFAOYSA-N	420.394	5.411	30	1	HKEF	
CCCC1=C(OCC)C(CCC)(CCC)C(=O)/C(=C(O)\C=C\c2ccccc2)C1=O	102821305	MGUPFLQYOSVLKL-DYUKIBRESA-N	410.554	6.341	30	1	HKEF	
COc1cccc(COc2ccccc2-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1	200844500	NKDGZKAZDDXRNV-UHFFFAOYSA-N	424.456	5.302	30	1	HKEF	
COc1ccc(C(=O)/C(=C\c2ccccc2Cl)COC(=O)c2ccccc2)cc1	299868303	ZSGCYCBFEKEIFT-HKWRFOASSA-N	406.865	5.472	30	1	HKEF	
CCCCOc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1Br	586965273	VQPCJZGAZVLABU-UHFFFAOYSA-N	416.344	5.668	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2c1c(Br)cc1n[nH]cc12	587621856	MIFXKYSJKUTBJG-UHFFFAOYSA-N	406.070	5.652	30	1	HKEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(OCc2ccccc2)c1	587899849	FEDXREJMTJXYBB-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1N1CCCCC1	963186994	HEADZYDVKDBCNR-WUFINQPMSA-N	407.561	5.889	30	1	HKEF	
C[C@H]1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C=O)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1	1772632278	ZASQVPIQOKLZFE-HABJMVFVSA-N	421.556	5.929	30	1	HKEF	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](CC(C)C)C(C(=O)c2ccccc2)=C(C)N1	1857610070	SCPYAWHERQAZGP-NRFANRHFSA-N	402.538	5.630	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4C)cn3c2)cc1	1911584460	USDKLHRYDKHBAQ-QFIPXVFZSA-N	424.500	5.470	30	1	HKEF	
C=C(C)/C=C1/[C@H](Cc2ccccc2)N(CC2CC2)C(=N)N1C(=O)OCc1ccccc1	203471479	MNRMWIIBGOIWKD-NCMNTUOBSA-N	415.537	5.357	30	3	HKEF	
C/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O	27087848	KMVVZYXZQZSYLJ-NBSCSRKSSA-N	421.711	5.348	30	1	HKEF	
C=C(C)[C@H]1CC(=O)C(C)=C2[C@@H](C(=O)OCC)O[C@@H](c3ccc(Cl)cc3Cl)[C@@H]21	49110668	SUVXDVTUURRRQK-FCDRMGDPSA-N	409.309	5.094	30	1	HKEF	
COc1ccc(C(=O)C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1	58493834	QWEBSTPIACYVLL-UHFFFAOYSA-N	409.268	5.861	30	1	HKEF	
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1O	66112189	UUIQKIYOWZYCAQ-DUXPYHPUSA-N	416.054	5.056	30	1	HKEF	
C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3	85643129	KBWMLVRBEBCIPS-ZUTYUBLOSA-N	424.713	8.687	30	1	HKEF	
N#Cc1ccccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12	96168211	CYHCGPYJRSXDOI-UHFFFAOYSA-N	403.445	5.309	30	1	HKEF	
CCCCCCCCCC[C@H](C)CCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO	100893235	BVVSZNDPNVFIIF-BDTNDASRSA-N	412.611	5.714	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3cccc(OC(F)(F)F)c3)cc2=O)C(CC)(CC)C1=O	101604470	JMTXZKOVKFGXDW-UHFFFAOYSA-N	422.399	5.525	30	1	HKEF	
CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)c2c(C)ccc(C(=O)C(C)C)c21	238771237	OSBIAHGFBSIOPH-UHFFFAOYSA-N	424.584	7.806	30	1	HKEF	
C=C(CN(C)C)c1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1	587189824	DJUYKUHYFIZYAN-UHFFFAOYSA-N	408.384	5.640	30	1	HKEF	
C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(C)C	587598434	XSDUVALNFNBKMF-OZXSUGGESA-N	416.473	5.611	30	1	HKEF	
CCCCCCCOc1cccc([C@@H]2c3ccsc3CCN2Cc2cccn2C)c1	962376312	VRYYSRAYAYHMCS-AREMUKBSSA-N	422.638	6.584	30	1	HKEF	
COC(=O)CC[C@@]1(C)CCCC[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963193177	LFNFRPOCJZYBKD-IEUSDUHPSA-N	416.565	5.538	30	1	HKEF	
CC[C@@]1(c2ccc(OC(F)F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198437	VGYOGPOEPNVPRN-AOYPEHQESA-N	418.487	6.065	30	1	HKEF	
CN1CCc2c(Br)cccc2[C@]1(c1ccc(C#N)cc1)c1ccsc1	963290440	VSPYAFGWOLZXET-NRFANRHFSA-N	409.352	5.162	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C1=C[C@@]2(C[C@H]3C[C@H](C(C)C)[C@H]2C=C3C)OC1=O	2356483200	DVPXWIKJCNYIED-USNSARJJSA-N	416.646	6.749	30	1	HKEF	
CC=C(C)CCC=C(C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O	2356506542	FJJLEZNYBRUPKT-HXUWFJFHSA-N	408.494	5.123	30	1	HKEF	
COc1ccc2c3c(c(=O)oc2c1)[C@@H](C)[C@@](C)(CCC=C(C)CC(=O)C=C(C)C)O3	2356574517	CFWNWDVCOMJDMK-CRICUBBOSA-N	410.510	5.708	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@@H]([C@@H](C)C=CC(C)C)[C@]21C	2356728558	NACRYBSGHPQZTL-SDPAQQTCSA-N	424.625	6.300	30	1	HKEF	
NC1=C(C(=O)c2cccs2)[C@H]2C=CC=CC2=C1c1nc(-c2ccccc2)cs1	23643313	CNFFCXGMZSMCSF-HNNXBMFYSA-N	400.528	5.477	30	1	HKEF	
N#Cc1ccc(Nc2nc(N=[N+]=[N-])nc(Oc3ccc4ccccc4c3Cl)n2)cc1	40866058	LGIGNESUPOBSBP-UHFFFAOYSA-N	414.816	6.028	30	1	HKEF	
C=C(COc1ccc(Cl)c(Cl)c1)CSc1ccc(OCC(=O)O)c(C)c1	40894894	JSZSRNPZWFJABY-UHFFFAOYSA-N	413.322	5.493	30	1	HKEF	
CCCCCCCC(=O)O[C@H]1CC[C@H](/C=C/CO)C[C@H]1OC(=O)CCCCCCC	43100646	WQNGSAHMWUOFLN-ACJGKSKISA-N	424.622	5.880	30	1	HKEF	
COc1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(S)c2C#N)cc1OC	49113533	QUVFXNQOERHJSQ-UHFFFAOYSA-N	402.519	5.472	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21	64549521	CKEAIXVVMPJFFT-UHFFFAOYSA-N	404.642	7.819	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@](C)(O)CCCC(C)C)CC[C@@H]12	84704777	IQEQEOBGZMEDBQ-TZOSZAOXSA-N	400.647	6.734	30	1	HKEF	
CCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C(C)=C(OC(C)=O)C1=O	85602713	BOVJTTALUCKCDD-FPLPWBNLSA-N	404.547	6.045	30	1	HKEF	
C=C1CCCC(C)(C)[C@@]1(O)CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@H]1O	96921466	LQWPUSJIVMTIIO-WYXRHVLUSA-N	402.575	5.519	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12	194884685	JWUBBDSIWDLEOM-DVEQWWEGSA-N	400.647	6.734	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255287770	ZTJFINKUHDHOSM-JIDZOMRESA-N	410.686	7.721	30	1	HKEF	
C[C@]1(c2cccc(CCC=O)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328240	BMPGDYCEGWVHGE-RCZVLFRGSA-N	422.427	5.076	30	1	HKEF	
C=C(Cl)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587543823	LSSWHCMUHICEBN-URXFXBBRSA-N	422.864	5.401	30	1	HKEF	
Cc1ccc2c([C@@]3(CC#N)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587805214	SLSQMMKABVSMSH-LRTDBIEQSA-N	412.306	5.069	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2ccc3cc(C(C)(C)C)cc4ccc(c1)c2c34	587908019	ZCXAOLAYJFIRJU-UHFFFAOYSA-N	422.955	7.943	30	1	HKEF	
N#CCCCC[C@]1(c2ccc(C(F)(F)F)cc2)c2c(F)cccc2C[C@H]2CCCN21	963103263	KWKQCMTYVRGOEK-OFNKIYASSA-N	416.462	6.193	30	1	HKEF	
C=C1CC[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)[C@H]1Cc1c(O)cc(C)oc1=O	2356418758	VRKARWSULIQQLF-SBOSRIGNSA-N	414.586	5.382	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356754009	XXYMPEHYYCTTBA-ILJNSZIGSA-N	416.690	6.846	30	1	HKEF	
Cc1cccc(N2C(SCc3ccc(C#N)cc3)=NN/C2=C2\C=Nc3ccccc32)c1	103822233	TZQUBGFCZCKNMJ-GYHWCHFESA-N	421.529	5.565	30	3	HKEF	
CCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23	13645717	DPSFPAPTSNUCQQ-UHFFFAOYSA-N	406.961	6.190	30	1	HKEF	
C=C[C@]1(C)C[C@@]23C[C@@H]([C@@H](OC(=O)c4ccccc4)c4ccnc5ccccc45)N2CC[C@@H]13	15221880	AUSOAUVQJQLTDO-BJPVBTOCSA-N	424.544	5.562	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	27524427	UHMPCVGLSKFXHR-SCROZNJISA-N	416.646	5.705	30	1	HKEF	
Cc1ccc([C@@H]2O[C@@H](c3ccc(C)cc3)[C@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	43066805	WUNMBKZCFMYMGS-JGZRHYTASA-N	413.561	6.961	30	1	HKEF	
S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	72177663	HAFLTSJLVDOLBQ-YDZHTSKRSA-N	400.334	6.553	30	1	HKEF	
C[C@@H](C[S@](=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1	95577008	KVAXLCBQYOBHNF-BTKLIVRISA-N	413.542	6.207	30	1	HKEF	
O=C1C=CC2(C=C1)OC[C@H](c1ccc(-c3ccccc3OCc3ccccc3)cc1)O2	96916712	ASQTULROGOTYLW-AREMUKBSSA-N	410.469	5.412	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	103867948	RAAQGUJDMJRBDG-BNMYHWGKSA-N	417.505	5.460	30	1	HKEF	
C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(=O)c1ccccc1)c1ccccc1Cl	299856920	DGBJAKWPTUJOKP-QHCPKHFHSA-N	406.865	5.686	30	1	HKEF	
Cc1[nH]c2ccccc2c1/C=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1	473165264	ATHUFRUEJPOVDM-FOKLQQMPSA-N	400.463	5.152	30	1	HKEF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cccc(C#N)c4[nH]3)c(Cl)cc12	587078098	HNTVWBNPHPDPPC-GFCCVEGCSA-N	407.857	5.287	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc3ccccc3s2)N1	587855583	GSHTUCNKFKWKCK-YUNKPMOVSA-N	415.331	5.494	30	1	HKEF	
CCCSCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895413	CTUSEEMQAFINRT-UHFFFAOYSA-N	406.378	5.347	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCc2ccccc2)cc1F	587916076	BKSULAFZIHYWMP-UHFFFAOYSA-N	409.844	5.636	30	1	HKEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(F)c(Br)c3)C2=O)ccc1O	653694250	YBGAKFPEEXDVKL-KAVGSWPWSA-N	417.274	5.522	30	1	HKEF	
C=C(c1ccc(O)cc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1	1857598432	CLEVQAMZWPWGMF-REUBFRLUSA-N	402.578	6.991	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)C3=C[C@@H](O)[C@@]21C)C(C)C	1857602702	KEBAANQDQKTQAD-FVDKGLTISA-N	424.669	6.900	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@@H]1C=CN(Cc3ccc(C)cc3)C=C1C(C)=O)C2=O	1857646484	JVYHNLLWXDLDGO-XZOQPEGZSA-N	415.533	5.257	30	1	HKEF	
CCCCCCC=CCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356413221	SKQHGVYVWIKEKJ-HSZRJFAPSA-N	417.590	5.761	30	1	HKEF	
CC(=O)C=CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(O)CCC[C@@]45C[C@]35CC[C@]12C	2356476790	PSBXVADAAHBKOP-BDOFQPJMSA-N	412.658	6.712	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCC=C(C)C)[C@@H]1C=C(C)CC[C@H]1C(=C)C	2356520084	ZJVXDMICLAHVAH-CNTBMXMRSA-N	410.730	10.007	30	1	HKEF	
CCCCCCC=CC[C@@H](CCc1ccccc1)C[C@H](CCCC(=O)O)CNC	2356649742	XUONMTFCLYQSQB-DQEYMECFSA-N	401.635	6.633	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@H]3CC[C@H]12	2356711915	FWIXCTBWSREQHZ-MUXTVBKLSA-N	412.702	7.635	30	1	HKEF	
CCOC(=O)[C@H](C)C[C@H]1[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC[C@@]1(C)C=O	2356735622	NGQWAZRDNKKWRQ-XKWGTPRXSA-N	404.635	6.440	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(N)C1=O	2356795529	MEBKDFRQMJTYET-SAHUUAETSA-N	412.618	5.900	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1)CC2=O	14813222	HWMUITXPRSEDHI-JPYJTQIMSA-N	422.521	5.904	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1	43599167	MEEUYFUWEXAAQK-UHFFFAOYSA-N	415.626	5.562	30	1	HKEF	
CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C	44280679	WEUUPONFBIMJBD-JOCHJYFZSA-N	414.651	5.505	30	1	HKEF	
CCCCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	66065841	DLQWFAHWQPVGKM-MASCHLQQSA-N	412.658	7.510	30	1	HKEF	
Cc1cc(C)cc(CN/C(=N\O)c2ccc(Oc3cc(Cl)ccc3Cl)nc2)c1	72182316	PMSKLFVHLPVZAY-UHFFFAOYSA-N	416.308	5.723	30	1	HKEF	
C[N+]1(Cc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	101505000	ZSWGXUNSYOUQRE-HXNVKZSRSA-N	421.608	6.474	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1	219456297	DKMAKBZATFEKBF-MUUNZHRXSA-N	416.690	8.964	30	1	HKEF	
CCCCCCCCS(=O)(=O)Nc1cc(/C=C/c2ccccc2)ccc1C(=O)O	473167238	GWHNNQAFFKMPCA-BUHFOSPRSA-N	415.555	5.657	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544487	DUHOCBSSVUIDMI-NFBKMPQASA-N	408.837	5.313	30	1	HKEF	
COc1ccc2c(c1)c(C#Cc1cc(Cl)ccc1OC)cn2C(=O)OC(C)(C)C	587911641	YKJOENWFHWBCST-UHFFFAOYSA-N	411.885	5.495	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1I	587917686	PVGFOAWJFSQXPG-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
CC(C)=CCC(=O)[C@@]1(C)CCC[C@]1(C)CC(=O)CC(C)=CCC1=CC(=O)C=C(C)C1=O	2356387350	PYQORNOSHCRDAA-KAYWLYCHSA-N	424.581	5.819	30	1	HKEF	
C=C(C=C[C@@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356446570	NNNKVIHXBGJMHK-CYHUDVKQSA-N	408.670	7.929	30	1	HKEF	
CCCCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=CCCCC1=O)OC	2356755721	MFDHYPQDDSVRFS-NRFANRHFSA-N	424.025	6.007	30	1	HKEF	
CON(C)CCCCCCCCCCC=CC#CCCCCC1=CC=CN(C)C1	2356816180	CYPCYQWDKCBBMP-UHFFFAOYSA-N	400.651	6.496	30	1	HKEF	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2159319	YDDVOKKQEBUWJE-SINGNXGNSA-N	414.630	6.502	30	1	HKEF	biogenic
C=C(C)CCOCc1ccc([C@@]2(CC)Oc3ccccc3-n3cccc3C2=O)cc1	28638481	DUVFPCXHKKBYNG-AREMUKBSSA-N	401.506	5.841	30	1	HKEF	
CCCCCCCCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21	34801597	PYXYFGGRQRQVKE-UHFFFAOYSA-N	414.571	5.127	30	1	HKEF	
COc1cc([C@@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC	40430498	IERWCEALNGTKIK-AREMUKBSSA-N	424.585	5.084	30	1	HKEF	
O=C(/C(=C\c1c[nH]c2ccccc12)SCc1ccc(F)cc1)c1ccc(Cl)cc1	64521215	RKAMHIGHOUMRSX-YDZHTSKRSA-N	421.924	7.118	30	1	HKEF	
CCCCCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95592589	MYFAJWFSTZNRJR-LJAQVGFWSA-N	420.571	5.246	30	1	HKEF	
C=CCOc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1	96269561	ORIRHPVKIBSZNT-UHFFFAOYSA-N	422.532	5.188	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCCCCCCCCCCCCCC	136856142	MHIGOUJRWGZUKK-FYWRMAATSA-N	406.783	11.335	30	1	HKEF	
CSc1ccc(/C(=N\OCCN2CCCCC2)c2cccc3ccccc23)cc1	299837442	OLWQYWLZDJUUJW-OCEACIFDSA-N	404.579	5.817	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328417	AJDBXPIKRCWRKN-LMDNVDAOSA-N	419.427	5.475	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2ccc3ccc(Br)nc3c2n1	587913562	WRFSCLQQUZAXSA-UHFFFAOYSA-N	423.697	5.607	30	1	HKEF	
COc1cccc([C@]2(c3ccc(C#N)cc3)NCCc3c(Cl)cc(Cl)cc32)c1	963118359	FOKMFDFXQVURAQ-QHCPKHFHSA-N	409.316	5.311	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc2nccc(Cl)c2c1	963199355	YCEJHRCCASGUMF-CLJLJLNGSA-N	409.920	6.101	30	1	HKEF	
CCCCCCCCc1ccc(CCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1	1772650434	AAZIEQMSSOSTLC-UHFFFAOYSA-N	410.558	5.209	30	1	HKEF	
CC(=O)C1=CN(Cc2cccc(Cl)c2)C=C[C@@H]1C[C@H]1Cc2cc(F)ccc2C1=O	1857746176	JHCQBTJLDRVOEU-MJGOQNOKSA-N	409.888	5.343	30	1	HKEF	
O=[N+]([O-])c1cccc([C@H](O)[C@H]2CCCC/C2=N/Nc2nc(-c3ccccc3)cs2)c1	2178320230	QVWCKFJKSMHDBE-VEZUTTDLSA-N	422.510	5.410	30	1	HKEF	
CCCCCCC=CCCC[C@@H](CNC)C[C@@H](CCc1ccccc1)CC(=O)O	2356360644	KPZHKUISZVYTHC-JWQCQUIFSA-N	401.635	6.633	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C=C(C)C(=O)OC	2356562539	VOFOBCHAHRPERJ-UIOOFZCWSA-N	422.738	9.420	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)C(=Cc4ccccc4)C[C@H]32)C1	2356745295	PYLBSMLISGOFKG-QSTCFATMSA-N	418.577	6.144	30	1	HKEF	
C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2C#N)cc1)c1ccc2ccnc(N)c2c1	13444926	VIJRIDUZDCWQCR-LFVJCYFKSA-N	422.463	5.695	30	1	HKEF	
CCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C	14278172	UDIKGVCXWDWZNY-UHFFFAOYSA-N	401.635	7.752	30	1	HKEF	
O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(Sc2ccc(Cl)cc2)S1	26021182	SQLIGKHTELBSLF-GOSISDBHSA-N	408.331	5.207	30	1	HKEF	
CCCCCCCN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12	36215683	UTPVRHPOLWVLOE-IDISGSTGSA-N	402.582	6.151	30	1	HKEF	
CCCCCCCCCCCCCCCCNC[C@@H]1CS[C@H](c2ccccc2)N1	49767091	XWYORDKUJVNHLM-CLJLJLNGSA-N	418.735	7.461	30	1	HKEF	
COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1	73197746	NSDPILTUECBDQJ-UHFFFAOYSA-N	406.441	5.417	30	1	HKEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(-c3ccccc3)cc2)C1=O	138271681	VFFGNJMIULZLDA-UHFFFAOYSA-N	418.514	5.003	30	1	HKEF	
COC(=O)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626594	UZYFZZSSNOHFPA-UHFFFAOYSA-N	405.269	5.798	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587791467	JUYSDDDXMONHNF-RBZFPXEDSA-N	420.322	5.175	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)[C@@H]1CCCCN1	963199920	ZOUHPAZKMCAHJZ-OZNIXHKMSA-N	407.561	5.195	30	1	HKEF	
NCCCCCCC(=S)N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21	1857768039	PARGQTASVFTBFK-HPNDGRJYSA-N	423.626	5.856	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C	2356583290	PPLBCBXZJWOHPU-IQSHIIAASA-N	412.702	7.945	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@]2(C)C1=CC[C@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@H]1O	2356819582	FCZWYZOCKSBJKA-KRMKNGQTSA-N	416.602	5.454	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C	13385163	WKVRSJMJFGOQJH-SONWIMMPSA-N	419.609	5.610	30	1	HKEF	biogenic
CCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C\C=C\CCCC(=O)OC	36425627	BNXCVOWNZJJUQP-GHOHBOKKSA-N	422.949	5.346	30	1	HKEF	
CCN(CC)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc1	98083672	HJGVFTPNKWITDH-GJHDBBOXSA-N	417.597	5.018	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	194885637	BJYLYJCXYAMOFT-ARFAAKQDSA-N	416.646	5.561	30	1	HKEF	
CCCCCCCCOc1ccc(F)c(C(=O)Nc2ccc(F)cc2C(=O)O)c1	261141090	NDAMJVLSZNWFAC-UHFFFAOYSA-N	405.441	5.655	30	1	HKEF	
CCc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587334949	ISJPTZGAEMNHOL-UKILVPOCSA-N	401.437	5.262	30	1	HKEF	
CCCCCCC[C@H]1CCc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1	587367727	UCKYYYOPXXZBBA-IBGZPJMESA-N	413.561	8.047	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)(c1ccc(OC)cc1)CC2=O	587469215	LHZRDVMWQQFBAM-AREMUKBSSA-N	413.473	5.134	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(c3ccc(C#N)cc3)CC2)N1	587731626	IURCLGDDRPWGRG-QVJCIOKHSA-N	413.334	5.547	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NCCCCc2ccccc2)c1	587904275	HEZMMSUHUCRQFT-UHFFFAOYSA-N	417.936	5.501	30	1	HKEF	
CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=C(SC(C)=O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	644154343	AJPSTLTYGUDWEO-PHTAEQNTSA-N	418.599	5.448	30	1	HKEF	biogenic
CCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21	1857770051	PKFJPTHHKGSMHL-WYMLVPIESA-N	415.364	7.210	30	1	HKEF	
CCCC/C=C\CCCCCCCCCCC[C@H](O)C[C@]1(O)CC(=O)C=C[C@H]1O	1911572532	CBOSKKOKKUAPTJ-CDZZXVROSA-N	408.623	5.396	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@H](C)CCCCC(C)C)C(=O)[C@H](C)CC1	2356451502	IBDKIMFTQKVVHK-OUJSJNLKSA-N	404.723	9.157	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H]5OC[C@]4(C[C@@H]5O)[C@H]3CC[C@@]21C)C(C)C	2356503560	LYWSEDLCASLVDW-QKUKPTSISA-N	410.642	6.320	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356862692	MWLMPLHODCMEPY-JOCHJYFZSA-N	422.641	6.270	30	1	HKEF	
N#Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2cccc(Cl)c2)cc1	72135107	DVWLBVGUNDEICN-UHFFFAOYSA-N	422.713	5.880	30	3	HKEF	
CN1CCC(CNC(=O)Nc2ccccc2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1	28118076	CKXLRAJXKPOYQN-UHFFFAOYSA-N	424.548	5.010	30	1	HKEF	
CCCCCCCCCCCC(=O)N1CCc2cc(OC)c(OC)c3nccc1c23	42888951	RIDGRCLJJAWCMJ-UHFFFAOYSA-N	412.574	6.062	30	1	HKEF	
N#C[C@@H](c1ccc(Cl)cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73353266	WKQJCKSTJFVMIR-FQEVSTJZSA-N	420.299	5.407	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2cccc(CN3CCC(c4ccccc4)CC3)c2)cc1	96905763	WVNWIIYGSPWPKJ-NTCAYCPXSA-N	411.545	5.971	30	1	HKEF	
CCCCS[C@@H]1CCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21	101118093	FRMIPKWMBQUOCY-TUIZQPODSA-N	424.610	5.943	30	1	HKEF	
CC(C)=N[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H](N(C)C)C4(C)C)C=C3CC[C@]12C	238762876	VOCCEXYYFSFZJI-DQFGODPVSA-N	424.717	7.311	30	1	HKEF	
CC(C)=CCC/C(C)=C/Cc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)c(O)c1O	238786353	YEWMEINFMUQGOX-YDEVDAFQSA-N	406.478	5.655	30	1	HKEF	
C[C@@]12CC[C@@H]3[C@H](C=CC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253663499	JFHSFIQPXPMSFO-MSFKYORJSA-N	404.506	5.048	30	1	HKEF	
CCCCCCC[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355778	WBQTYULLZVNXAV-OFNKIYASSA-N	400.446	5.074	30	1	HKEF	
Cc1ccc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1	587625629	ICONSWSRNDPMIO-UHFFFAOYSA-N	421.287	6.683	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C#N)c2ccccc2Cl)N1	587700729	WGWKESYRITYOJA-LCCAYYTGSA-N	407.714	5.298	30	1	HKEF	
CCn1c(-c2ccccc2)c([C@@]2(CC#N)NCCc3c(C)ccnc32)c2ccccc21	963084599	FMJOLLWWWNSIQZ-HHHXNRCGSA-N	406.533	5.335	30	1	HKEF	
Cc1cc2c(cc1Cl)[C@]1(C=CO2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188549	KFGGYUQZNJWWEK-RSXGOPAZSA-N	412.920	5.921	30	1	HKEF	
C#Cc1cccc(-c2oc(CCCC(=O)O)nc2-c2ccc(Cl)c(Cl)c2)c1	1857619370	RLCJLZFCKIWJNO-UHFFFAOYSA-N	400.261	5.704	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCc1cc(O)cc(O)c1	2356285568	XCCWOQKGKACPQL-UHFFFAOYSA-N	402.663	8.848	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C(=C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356444301	RJRCACRXYJZOGV-SXHVZCCKSA-N	410.686	7.865	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@]21C	2356557830	CYXYRGPQBYZCDQ-GJMGEQAMSA-N	408.714	8.974	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1	13557833	YWHUPNLRMZKEPL-NHMXVPMISA-N	424.522	5.584	30	1	HKEF	
C=C(C)/C=C/c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC	14780773	NCRSCUAICIRLHP-DRGXBFSJSA-N	420.505	5.911	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/C(=O)C(C)(C)O	33820628	CPHSFAAHLTYWNP-QYMFTIPMSA-N	412.614	5.689	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	40933679	HTLJJZSYTBKDHR-JOCBKWKSSA-N	414.674	6.526	30	1	HKEF	
Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C	49088180	JQQNLOQLPWDNEQ-ZGNGNRKCSA-N	421.349	5.893	30	1	HKEF	
CCCCCCCCc1nc2ccccc2nc1CCCCCCCC(=O)ONN	66111744	SZPAWBKILGTNTE-UHFFFAOYSA-N	414.594	5.337	30	1	HKEF	
CC(C)NC[C@H](O)COc1c(C(C)(C)C)cc(C#Cc2ccccc2)cc1C(C)(C)C	169318796	NNWPZKPHMXIYBR-QHCPKHFHSA-N	421.625	5.419	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2cccc(F)c2)c1	200840227	DZPXMTCDNMXRKN-UHFFFAOYSA-N	412.420	5.432	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)cc1	216274287	AUPMFUOQLMOLGB-ISLYRVAYSA-N	416.646	8.210	30	1	HKEF	
CCCCCCCC/C=C/CCCCCC/C=C/CC/C=C/CCCC(=O)OC	238762900	BFSRMICRNUJLCQ-JBBSGVHBSA-N	404.679	8.870	30	1	HKEF	
CCCCCCCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587400744	OANXJNMKEPYHKA-QHCPKHFHSA-N	411.542	6.032	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O	587437758	ACMLMAWXLRENAM-KCPMXOJXSA-N	419.521	5.062	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#Cc2ccccc2)s1	587611961	HXCZHUMKGNCREK-JYFHCDHNSA-N	424.477	5.556	30	1	HKEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C#N)cc1C(F)(F)F	587860831	GAIZMPPRLXODLA-UHFFFAOYSA-N	411.305	5.457	30	1	HKEF	
Cc1ccc(-c2cc(O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1	587882442	ABHFTIZDDHNDRT-UHFFFAOYSA-N	424.327	5.385	30	1	HKEF	
CCCOc1cc(NC(C)(C)C)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC	587899702	BZMNDRCCZDUDTR-UHFFFAOYSA-N	416.905	5.656	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)NC(=O)OCc2ccccc2)cc1	587906132	RUHQSTFTXWZXMG-SFHVURJKSA-N	419.908	5.736	30	1	HKEF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1	587933477	PJCBTKBHMMEZII-OAQYLSRUSA-N	407.395	5.642	30	1	HKEF	
CCCCCCCCn1c(-c2cc(-c3ccc(F)cc3)[nH]c(=N)n2)nc2ccccc21	1857650146	VLFORGIDUICYNE-UHFFFAOYSA-N	417.532	6.072	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1	1857761076	XOJBOANYHHDMKW-KTKRTIGZSA-N	413.606	7.073	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2cc(C(=O)C=Cc3c(O)cccc3O)c(O)cc2O1	2356446779	FDBIMSSRNZPXOC-RUZDIDTESA-N	406.478	5.610	30	1	HKEF	
C=CCCC=CC=C(C)CC(=C)C=C(C)CC[C@H](O)C(=C)C[C@@H]1O[C@H](C)C[C@@H]1O	2356799035	TXLRGMOMPCYISX-RSYZFUPGSA-N	400.603	5.973	30	1	HKEF	
CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1	5596287	IFYUEZMOSVAMNO-YNTIHOHFSA-N	417.593	5.847	30	1	HKEF	
Cc1ccccc1-c1cc([C@H](OCc2ccc(F)cc2)c2cncn2C)ccc1C#N	28349026	KBVCIRSRSMMGTQ-SANMLTNESA-N	411.480	5.713	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C(C)C)cc5C[C@]4(C)[C@H]3CC[C@@]21C	40492412	ZGARJBGCNNCMBV-UFUYJYFMSA-N	408.582	5.440	30	1	HKEF	
CCCCCCCCCC(=O)N(C)CCCNc1ccnc2cc(Cl)ccc12	49708615	UJEIWALJUREGJY-UHFFFAOYSA-N	403.998	6.289	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	85530322	NZDFEPKMVABEMH-DKKUOXMMSA-N	412.702	7.945	30	1	HKEF	
CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCCCC)C1=O	103155676	HEHAWXLQZXAQKG-UHFFFAOYSA-N	419.650	6.794	30	1	HKEF	
N#Cc1cc(NCCCn2ccnc2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1	114627534	UGARCTBBNMTZRH-UHFFFAOYSA-N	413.456	5.250	30	1	HKEF	
CC(C)=CCOc1ccc2c(C)c(Cc3nc4cccc(C#N)c4[nH]3)c(=O)oc2c1C	586918323	PIWKFPRTNJGYKA-UHFFFAOYSA-N	413.477	5.094	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602032	IFGXEXAIDHGXBT-UKILVPOCSA-N	424.581	7.424	30	1	HKEF	
CCn1c(-c2ccccc2)c(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c2ccccc21	587632179	RPSZDZBHGIGJAM-UHFFFAOYSA-N	413.883	7.141	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(Cl)c1Cl	587875284	QROMIAULIBCMCH-UHFFFAOYSA-N	401.120	5.205	30	1	HKEF	
Cc1c(F)ccc2c1[C@@]1(NCC2)/C(=C/c2cc(Cl)ccc2O)C(=O)c2ccccc21	962369823	BHHURJJTGPIZGL-VGNXUAKHSA-N	419.883	5.162	30	1	HKEF	
COc1c(CC=C(C)C)c(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)CC2	1642676491	HUGYYCHMVWUTID-UKTHLTGXSA-N	422.521	5.615	30	1	HKEF	
CCCCCCCCCCCCCn1cc(CSc2ccccc2C(=O)O)nn1	1857606055	SBSUQLUZCPMTLH-UHFFFAOYSA-N	417.619	6.580	30	1	HKEF	
O=C(O)[C@H]1CCCN(CCC#CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1	1857637305	WKFHSPMICYWIFC-DEOSSOPVSA-N	423.556	5.211	30	1	HKEF	
CCCCCCCCC[C@H](C)[C@@H]1OCc2c(/C=C/C(C)=O)nc(C)c(O)c2CO1	1857655365	AXNZJCUMZUESBY-GJLUGKNTSA-N	403.563	5.848	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@H]2CC=C(C(C)=O)C[C@]12C	2356330920	CQHNAARWYPDXEO-QOABRTNCSA-N	414.630	6.502	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3cc(O)ccc3O)cc(O)c2O1	2356487842	OFVKCCFSBLYGGS-RUZDIDTESA-N	422.477	5.316	30	1	HKEF	
COc1c([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@@H]3CC[C@@H](C)[C@@H]32)c(=O)oc2cccc(C)c12	2356558056	KQGAIGDLVVMDTI-PMOSKHIMSA-N	424.537	5.733	30	1	HKEF	
Cc1ccc(/N=C2/SC(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccccc32)cc1	17222226	GRLXMHGPEVIRHI-SJCQXOIGSA-N	419.593	7.729	30	1	HKEF	
COc1ccccc1[C@@H](c1cccc2ccccc12)[C@](C)(C#N)C(=O)OC(C)(C)C	28865737	IPZOUOZDIYMKQO-BVAGGSTKSA-N	401.506	5.852	30	1	HKEF	
C[C@@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1ncc[nH]1	28953041	WGQYNYUTGUIVPO-INIZCTEOSA-N	402.479	5.303	30	1	HKEF	
CCCCCCCc1cc2ccccc2c2c(C=O)c(CCCC)c(C(=O)OC)n12	38142225	SMIVSJZVOSTOEC-UHFFFAOYSA-N	407.554	6.547	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1CC[P@](=O)(OC)OC(C)=C1C(=O)OC	95580348	ZWCSIELZWHDDDD-WINIVTDRSA-N	402.512	6.620	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2ccccn2)/C1=C(/O)OC(C)C	104076304	AZCBIKPSEYPHPK-JMRZFNSMSA-N	402.494	5.235	30	1	HKEF	
C=C1CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2	238756502	ABBZZTOIFXCLFD-SHXHBLRCSA-N	424.581	5.708	30	1	HKEF	
CCCCC[C@H](/C=C/[C@@H]1CCC(=O)[C@H]1CC#C[Si](C)(C)C)OCc1ccccc1	254080632	WVUUQBFLECODFZ-SVSPTCKBSA-N	410.674	6.575	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587693991	GCYHZRIIWCXRDB-WLRWDXFRSA-N	410.714	5.430	30	1	HKEF	
Cc1c(Cl)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877376	HIBOEEAIWJYASK-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
C=C(C#Cc1cc(Cl)ccc1OC)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	587912310	DZRJQPXGZYFXSK-LBPRGKRZSA-N	410.663	5.725	30	1	HKEF	
Cc1cccc([C@]2([C@H](C)B3OC(C)(C)C(C)(C)O3)NCCc3cc(C)c(F)cc32)c1	962144545	LKGHLIOISXSBNH-BVZFJXPGSA-N	409.354	5.314	30	1	HKEF	
CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@H]1c2ccsc2CCN1Cc1ccco1	962717689	VJSYDQNTJCYWGV-XMMPIXPASA-N	417.530	5.472	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc1OC	1857656542	KVBAWFQRZFKQHJ-JYFOCSDGSA-N	413.311	5.686	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	2356350473	CTGZKETZFACDNN-WCQONYCWSA-N	400.647	6.808	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356423816	LCFUUGFUQQAYMY-TXWOIZKQSA-N	410.686	8.009	30	1	HKEF	
CC(C)(O)CCC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356497999	GEYCTESILRJHOA-QGGYJMRKSA-N	416.646	5.827	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C=O)[C@H]3CC[C@@H]4[C@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]12	2356601359	TWUZFIHVFUZPDD-KRNKKSSDSA-N	424.713	8.233	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]12C	2356612116	USXATQMTHNMKFR-IQSDDIPOSA-N	402.575	5.630	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)/C1=C(O)/C=C/c1ccccc1	14824578	FHECBCWIVGBBEG-OKCWMKPZSA-N	406.522	5.893	30	1	HKEF	biogenic,in-vitro
CN/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc12	26574167	OXYGHOVOFMKTCH-IIELIFRRSA-N	412.512	5.381	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(OCC2=COc3ccccc3O2)cc1)C1CCCCC1	27756019	BGFJHJFAPCRSGR-FYWXSZBBSA-N	423.465	5.087	30	1	HKEF	
CNCc1cc(C#CCCN(C)C2CC2)ccc1Oc1ccc(Cl)c(Cl)c1	28825164	VTPCFOYQLMVYRO-UHFFFAOYSA-N	403.353	5.341	30	1	HKEF	
CC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2O)C1(C)C	40392777	HIPRQPWMNBMKNC-JSRBVGTNSA-N	400.603	6.748	30	1	HKEF	
CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21	45357933	ALORGORVZSRMKI-AZGAKELHSA-N	414.936	5.519	30	1	HKEF	
Cc1ccc(/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c(Oc2ccc(F)c(F)c2)n1	72102355	JDTRHWMXDQLTPK-HIFRSBDPSA-N	403.473	5.401	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@@]21C)C(C)C	73196506	HEUHMWCGNUTYFR-SOVKOMHZSA-N	410.642	7.273	30	1	HKEF	
C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21	84731166	BCDPRNYYJGZULD-UHFFFAOYSA-N	424.588	6.122	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC(=O)C2=C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255271397	UHHQPKKABSPLSY-LOSNMUTHSA-N	424.625	5.833	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@H]1CC3	261497125	MHYWFGFPMGLYBL-ZMWYWQKYSA-N	414.674	6.958	30	1	HKEF	endogenous,in-man
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)cc2F)N1	587724547	IYEWYDXHCULIMI-YPMLDQLKSA-N	411.677	5.072	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cccs2)s1	587897491	GJAJELMWUBCEKH-UHFFFAOYSA-N	406.359	5.494	30	1	HKEF	
CCCCCCCOc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1	653884788	YQWHLMXPMVIXPZ-NRFANRHFSA-N	421.545	5.269	30	1	HKEF	
Clc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)c(Cl)c1	1857746991	POTBSJBYBSILNW-FSJBWODESA-N	417.365	6.163	30	1	HKEF	
CO/N=C(/C(=O)OC)c1ccccc1-c1ccc(-c2ccccc2C(F)(F)F)s1	27635777	GXHMTNQXRVTDHG-NCELDCMTSA-N	419.424	5.624	30	1	HKEF	
CCCCCCCCC(=O)OCC[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800487	AXCFNTWBXHYEMM-AHBWMYNMSA-N	424.622	5.593	30	1	HKEF	
COc1cc2cc(C(=O)C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC	36286918	UOILNRQOHGAVRN-UHFFFAOYSA-N	408.543	5.078	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](/C=C/C(=O)OC)CCCC	43523648	FXWZEPZCTZZCET-PAGUQTEISA-N	423.638	6.051	30	1	HKEF	
CCCCCCCCS(=O)(=O)Nc1ccc(/C=C/c2ccccc2)cc1C(=O)O	473170679	QSLDVMZUNGRMAP-BUHFOSPRSA-N	415.555	5.657	30	1	HKEF	
CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)Nc1ccccc1	587903534	IKZIYRAPFSFREL-UHFFFAOYSA-N	405.881	5.399	30	1	HKEF	
COc1cc2c(cc1OC)[C@@](c1ccccc1C#N)(C1CCCCC1)N(C)[C@H](C)C2	962640703	RRPRVJIUITXIPV-DWXRJYCRSA-N	404.554	5.276	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@@H](CO)C1	2356370284	YUNPGXVBXWDGIP-YCBNMKCFSA-N	413.646	5.116	30	1	HKEF	
CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(O)c4c(c3)C=CC(C)(C)O4)c2O)O1	15262046	JIQHAMDPLDKKBS-FNORWQNLSA-N	404.462	5.362	30	1	HKEF	
CCCCCCCCCCCCCCCCCCNC(=O)c1c(C)cccc1C	44322959	JYWWBAWHTANRKA-UHFFFAOYSA-N	401.679	8.295	30	1	HKEF	
Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2Cc2cccc(C#N)c2)n1	49802572	SETXGIAIGFUYFK-UHFFFAOYSA-N	401.473	5.389	30	1	HKEF	
C#Cc1ccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	58503229	TWCLCEJEWNFRIT-NSOVKSMOSA-N	414.593	5.205	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCOc1cc(O)cc(O)c1C(C)=O	64527765	JCAMUXOZOMDDOP-KHPPLWFESA-N	418.618	7.717	30	1	HKEF	
C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1ccnc1	66100765	DNNDXTAMCXBGBD-OBDBSKPPSA-N	402.281	5.133	30	1	HKEF	
CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc3sc4ccccc4c3c2)n1C	72142324	QJIBRGNYUJUGAB-VAWYXSNFSA-N	408.954	6.680	30	1	HKEF	
Cc1ccc([C@H]2C3=C(Nc4[nH]nc(-c5ccccc5)c42)c2ccccc2C(=O)C3=O)cc1	103266839	SRTDRVXZUHIWTA-FQEVSTJZSA-N	417.468	5.119	30	1	HKEF	
COc1ccc(/C=N/N=C2C[C@@H](c3ccccc3)S[C@@H](c3ccccc3)C2)cc1	103293951	FFZOUHFGTMSHCS-TXRCZFOWSA-N	400.547	6.480	30	1	HKEF	
CCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC	169622553	JVPZTQFVHUAZJC-BZZOAKBMSA-N	406.783	11.335	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3=CC[C@]12C	255220626	JABICPUHELULCU-OCOXMEBRSA-N	422.609	5.753	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(c3ccc(C#N)cc3)CC2)N1	587731623	IURCLGDDRPWGRG-KKXDOQTMSA-N	413.334	5.547	30	1	HKEF	
CCC[C@H](CC1(c2nc3ccc(C#N)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782040	PABCAQCLGJHERA-OAQYLSRUSA-N	415.537	5.796	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]43C)(C2)[C@H]1OC(=O)C(C)=CC	2356596156	BJWJSOYJPSJWKC-DKRXLKKDSA-N	400.559	5.528	30	1	HKEF	
C[C@@H](C=CC(=O)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356789843	DUCYCRJLPKIKDH-IGAPURCGSA-N	414.630	5.459	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@]2(C)C1=CC[C@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@@H]1O	2356819584	FCZWYZOCKSBJKA-YBPIINEASA-N	416.602	5.454	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	27560433	OJIDHJLYRQQCMJ-NZHHMDKPSA-N	416.602	5.364	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	118936927	UWHKELQKZGZXIE-AWOWKEESSA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
COc1ccccc1N=C(S)N=Nc1c(O)[nH]c2ccc(Br)cc12	254003200	TZTQLJNHTPYKHM-UHFFFAOYSA-N	405.277	5.346	30	1	HKEF	
CCSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1	1911581995	VFPFDJHAAQURHH-UHFFFAOYSA-N	404.560	6.215	30	1	HKEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356599473	AZXZUBZBLNFUPF-ZCQLFPNHSA-N	412.614	5.922	30	1	HKEF	
C#CC=CCCCCCCCCCCC=CCC#CCCCCCCC=C[C@@H](O)C#C	2356797866	ONWOPHPGISKFSQ-PMERELPUSA-N	420.681	7.917	30	1	HKEF	
C=C1CCCC[C@H]1[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	29415690	NZPCXKZTDCQMHF-WXTAPIANSA-N	401.550	7.150	30	1	HKEF	
CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(OC)cc2)c2ccccc21	43260925	RLCXRQOIOPWJPT-UHFFFAOYSA-O	422.637	6.489	30	1	HKEF	
CCCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O	49881445	QPVTXWVIGLUEKR-JOXZBDCSSA-N	419.694	5.680	30	1	HKEF	
N#Cc1c(N2CCCCC2)cc(-c2ccc(Br)cc2)nc1-c1ccccc1	96932222	DXPKJYJXQICXLT-UHFFFAOYSA-N	418.338	6.040	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\C)C(=O)O	102181403	BXPRTTBUCAXWGA-IUKMQXEJSA-N	408.711	9.475	30	1	HKEF	
C=C(CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936982	CFOXQEZGDCZKBP-PATFRFGUSA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
C#CCOC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1	169310084	FGEJDHRJJOXGAK-JIRHGDFVSA-N	408.626	7.988	30	1	HKEF	
C=CC[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/C(C)=C\C=C(/C)N=C)OC)OC)OC	238750716	TWZMSGCRVQUAAE-DFHGXFDKSA-N	407.595	5.290	30	1	HKEF	
C=C(C)[C@@H](C)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C	255244489	NGCREPNVQWYIIF-CQNDFTGSSA-N	424.757	9.610	30	1	HKEF	
COc1cc(/C=C\c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1Br	586977607	RUGXAPQRBPASEJ-HYXAFXHYSA-N	422.204	5.395	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)c2cc(C)c(OC)c(C)c2)c1	587904692	UPRQSGLJQIHJSO-UHFFFAOYSA-N	404.893	5.605	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc2c1	587956735	VNKUMYZQUDGASO-SFHVURJKSA-N	402.295	5.572	30	1	HKEF	
CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=NCCCCCCCCC#N)c3[C@H](C1)C2	1772614635	BLPYTBKGSNFTAZ-VQTJNVASSA-N	422.016	6.972	30	1	HKEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)/C(=C/c3ccccc3Br)[C@@H]2CC1	1857554543	KGKOCLWTNMKZIA-ZUQMSENVSA-N	403.316	5.052	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H](CO)C1	2356370283	YUNPGXVBXWDGIP-VEMMMGEJSA-N	413.646	5.116	30	1	HKEF	
C=C(C(C)C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356736745	LRPPFRFFHFOJSL-DYMKJLRRSA-N	412.702	7.801	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356789628	DNMAUZAINTWDMI-RQHORERVSA-N	412.614	5.523	30	1	HKEF	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1	2244009	NOBGZWQVYAVHFJ-SANMLTNESA-N	424.585	5.084	30	1	HKEF	
CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1OC	4362957	LLKRRQXDDDIDNR-JOCHJYFZSA-N	423.553	5.907	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(O[C@@H]2CCc3cc(-c4cccs4)ccc32)cc1	40900211	GACFCDNPNJHHBZ-WZONZLPQSA-N	402.515	6.063	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN1C(=O)C(C(C)=O)=C(C)[C@]1(C)O	43366255	KAHZSYITYPQIAH-SANMLTNESA-N	421.666	6.704	30	1	HKEF	
CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2ccc(Cl)cc21	44418134	OYYFRRCJRZALJM-UHFFFAOYSA-N	415.965	5.764	30	1	HKEF	
CCCCCCCCCCCCCCCCCC/C=C/CCCCCCCC(=O)O	86050843	HNRCRTUMPOEQGL-FMQUCBEESA-N	422.738	10.010	30	1	HKEF	
CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])cc1)[C@@H](c1ccc(Cl)cc1)C2	100646716	NWPHEBPJAQQEFA-YSFYHYPLSA-N	424.932	5.634	30	1	HKEF	
Nc1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1	169721311	VDEPDLGVHZLBQX-BFFRAMDSSA-N	424.548	5.111	30	1	HKEF	
CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12C	255221922	JVOHCYFGOJEZJP-GOEBVMPKSA-N	412.614	5.955	30	1	HKEF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C=O)[C@@H]1CC3	261499503	ZLQSSFNCEUGGJF-GBWLAVQLSA-N	412.658	6.878	30	1	HKEF	endogenous,in-man
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	587239082	UPBVYROLJCQZJV-UHFFFAOYSA-N	421.426	6.063	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O	587400771	OELBGCVBVQCTIL-SQJMNOBHSA-N	406.526	5.162	30	1	HKEF	
N#Cc1cc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c2cc1C(F)(F)F	587783725	FTMZOSVOOLOMQI-DHZHZOJOSA-N	419.406	6.203	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C#N)cc2[nH]1	587964507	AIECIGHSLAHJNE-XKEJGBKOSA-N	417.597	6.371	30	1	HKEF	
Cc1cc(C)c2nc(O)c([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2c1	963187229	IBZPVGILZZMMER-AHKZPQOWSA-N	419.528	5.770	30	1	HKEF	
CCCCCCCN1C(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4cc(Cl)ccc43)[C@@H]2C1=O	1857613848	GFRHFFLFCWZVNO-MLCQCVOFSA-N	407.941	5.502	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356285403	IVVQZKHUQOPDBT-OTNUMBQISA-N	410.642	6.510	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)C=C[C@@]34C)[C@H]12	2356598253	KWSAGEUCYXRPTA-RRBMRGKSSA-N	424.713	7.801	30	1	HKEF	
CCCCC=CCCCCCCCCCCC[C@@H]1C[C@H](O)C2=C(CCCC2=O)O1	2356638978	ZKQDSWOXVBOFMZ-VWNXMTODSA-N	404.635	7.181	30	1	HKEF	
COc1cc2ncc(C#N)c(Nc3ccc(Br)cc3Cl)c2cc1OC	13862213	JKRIGGIUXGQZRW-UHFFFAOYSA-N	418.678	5.283	30	1	HKEF	
CCCCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O	43409194	BFXBORYYFZGQMA-UHFFFAOYSA-N	403.651	7.847	30	1	HKEF	
COCOc1ccc(/C=C2\CCC3=CC4(CC[C@]3(C)C2=O)SCCS4)cc1	71329561	QWNYRRBESFAVFE-ZDJZVTAXSA-N	402.581	5.318	30	1	HKEF	
C[C@H]1C[C@@H](N/C(=N\O)c2ccnc(Oc3cc(Cl)ccc3Cl)c2)CC(C)(C)C1	72102724	AUBOTGDTECFGFM-XJKSGUPXSA-N	422.356	6.121	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccn1	73294999	LYRLKCOSYRYHQM-PLPGSINXSA-N	405.582	5.604	30	1	HKEF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(C#N)cc2)C1	82219423	QZPZZCVNTUNYEZ-MSOLQXFVSA-N	417.557	5.020	30	1	HKEF	
CCCCCCCCCCCCCCCc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1	85568654	ILKFCMDDJGQPBJ-UHFFFAOYSA-N	416.602	7.455	30	1	HKEF	biogenic,in-vitro
CCCCCCC/C=C/C[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353737	LUHTVCRRJVHJKB-VCJITISESA-N	424.556	7.346	30	1	HKEF	
N#CC[C@]1(c2ccc(OC(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587507180	OPTLYJRQMONYCU-OAQYLSRUSA-N	401.384	5.238	30	1	HKEF	
COc1ccc([C@]2(c3ccc(C#N)cc3)c3cc(OC)ccc3CCN2C(C)C)cc1	962085830	BLTSKLIKAWCFGY-HHHXNRCGSA-N	412.533	5.134	30	1	HKEF	
COCOc1ccccc1/C=C1\Cc2cccc(OCc3ccc(OC)cc3)c2C1=O	1857748429	VLKMDPZUVPTJPO-KGENOOAVSA-N	416.473	5.079	30	1	HKEF	
C=C1CCCC(C)(C)[C@]1(O)CCC(C)=CCCC(C)=CCCC1=CC(=O)O[C@@H]1O	2356443430	LQWPUSJIVMTIIO-ZCYQVOJMSA-N	402.575	5.519	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356628449	UFLDCGTVWCVJMV-SUCKBZAVSA-N	412.658	6.590	30	1	HKEF	
C=C(C)CCc1cc([C@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1OC	2356631187	SGLHGLMFLIPION-XMMPIXPASA-N	422.521	5.830	30	1	HKEF	
CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356805239	VGJTXGHBABVZAB-RQZMLCOOSA-N	408.670	7.929	30	1	HKEF	
CCCCCCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	27617560	KSVLXAYMRSHUEY-ILZIZDJYSA-N	414.586	5.451	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@]1(CO)CCC(=O)O1	34800430	PEAIWKSTMMPPID-GTCGAKFVSA-N	410.595	5.635	30	1	HKEF	
C[C@H]([C@@H]1CC[C@@H](C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	118917034	OIROZVSBVQAEPT-NJEWJOSZSA-N	410.598	5.888	30	1	HKEF	
C#CC1(NC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CCCCC1	148354574	JRQIPSBXLDONHI-UHFFFAOYSA-N	412.493	5.078	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2c3ccccc3c3ccccc32)c1	587905045	JDKHGUCAWLFKKH-UHFFFAOYSA-N	407.900	6.846	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C(=O)[C@H]3O[C@@]312	2356322759	APUOKZOJSMYJCH-QAUXEGPSSA-N	424.625	5.929	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N[C@@H](CS)C(=O)O	2356691006	UBCKUGRWFMEXIF-NRFANRHFSA-N	407.620	5.631	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(OCCCC)C1=O	2356803496	XDSRFCZUAMKHLK-FYCLDYGYSA-N	400.559	5.840	30	1	HKEF	
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)[C@H](O)[C@H]1O	5566824	OQQHXXWYMQPCJH-FGZHOGPDSA-N	412.578	5.031	30	1	HKEF	
COc1ccccc1/N=C(S)\N=N\c1c(O)[nH]c2ccc(Br)cc12	13639004	TZTQLJNHTPYKHM-QZQOTICOSA-N	405.277	5.346	30	1	HKEF	
Cc1ccc(C/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)cc1	34860415	YGQAUNJUMTVZJI-DQEYMECFSA-N	423.516	5.544	30	1	HKEF	
N#Cc1cc2c(O)c(-c3cccc(-c4ccc(F)c(F)c4)c3)c(O)nc2cc1Cl	36185245	MCWQBXUQNXJCMY-UHFFFAOYSA-N	408.791	5.783	30	1	HKEF	
C=C(C)CC[C@@H](CC=C(C)C)[C@@H](C(=C)C)[C@](C)(CC=C(C)C)C(=O)c1cccc(O)c1	40892858	MTCPKFHUPWTJSP-HWUUJZMBSA-N	422.653	8.459	30	1	HKEF	
CCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)c1ccc2ccccc2c1	43552967	UALFDBHDRMNMCP-DQEYMECFSA-N	413.602	5.602	30	1	HKEF	
O=C(Nc1ccccc1Br)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574382	FFPVQXVDFIRPFN-UHFFFAOYSA-N	418.053	5.061	30	1	HKEF	biogenic
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@@](C)(O)C(C)C	113482673	HVAVRRBYXYEBNC-JFEUHPIFSA-N	412.658	6.756	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cc5)CC[C@@]43C)[C@@H]1CCC2=O	118938897	ZIFWPZRDCWHNTK-QSKWIAMRSA-N	424.541	5.941	30	1	HKEF	
CC[Si](C#C[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	195479115	LDDRMSBZNTZRTP-TWLPDGESSA-N	424.701	6.277	30	1	HKEF	
C=CC[C@@H](C(=O)OCC)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587363767	USAFKKQORHUFLK-GOSISDBHSA-N	401.462	5.879	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587728737	AYAXCBMZJXRYDJ-QKFKETGDSA-N	421.313	5.750	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCCCC(=O)O)C1CC1	963197251	YYRKOYWSCZTEDE-AHKZPQOWSA-N	416.565	5.840	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(O)cc1Br	963198922	BFJMSEBUTLMKNB-GOTSBHOMSA-N	419.322	5.367	30	1	HKEF	
COc1ccc(NC2=Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857539205	SZSHRLLFCSFEQQ-FQEVSTJZSA-N	419.834	5.222	30	1	HKEF	
CCCCCCCCOc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N	1857759522	UCOPFADMQZZJFF-UHFFFAOYSA-N	409.408	5.200	30	1	HKEF	
Cc1cc(C)cc([C@H]2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3)cc2)c1	1911586142	VGOMHSQXBDNJCX-RUZDIDTESA-N	416.521	5.552	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356625214	DXRQGUZNECLSAC-CPKRPONASA-N	412.702	7.635	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	25988857	GMRQFYUYWCNGIN-YHKWIHEFSA-N	416.646	5.705	30	1	HKEF	
Cc1ccccc1-c1cc([C@@H](OCc2cccc(F)c2)c2cncn2C)ccc1C#N	28339422	NZLTYOOHOYIKOG-AREMUKBSSA-N	411.480	5.713	30	1	HKEF	
Cc1ccc(/C(=N/O)N2CCCCC2)c(Oc2ccc3oc4ccccc4c3c2)n1	72102754	FXBIKXPTZWJBHI-RWEWTDSWSA-N	401.466	5.703	30	1	HKEF	
COc1ccc([C@H]2C3=C(C[C@@H](c4cccc5ccccc45)CC3=O)OC(=N)[C@@H]2C#N)cc1	169721890	KDIQGUBFKFJMJO-QRJOEMBSSA-N	422.484	5.480	30	1	HKEF	
C/C(=C\CC[C@](C)(O)CCCc1ccoc1)CCC[C@H](C)/C=C1\OC(=O)[C@H](C)C1=O	169723339	MGLGLKGUAHMDTB-DMXMVHENSA-N	416.558	5.532	30	1	HKEF	
CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CCC2=CC1=O	238775631	OZXHGDBEMSKSQT-GUPYIIGRSA-N	420.637	7.006	30	1	HKEF	
O=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2cc(Br)ccc2o1	473146876	DPVFPOTWIUFTSW-SOFGYWHQSA-N	419.298	5.427	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1	586910371	OQMISJWRWDQHIJ-LJQANCHMSA-N	412.427	5.370	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(C#Cc2ccccc2)cs1	587611592	GSEKELGQAAOEAR-BVAGGSTKSA-N	424.477	5.556	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732057	KJVBTJPUTKHACJ-RCDICMHDSA-N	415.350	5.577	30	1	HKEF	
Cc1sc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2c1C	587898284	FIQSWWFXHRTQJI-UHFFFAOYSA-N	402.346	5.535	30	1	HKEF	
COC(=O)c1cccc(COc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c1	587908193	VUMCNJNRYFAZAK-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1cccc(C)c1)N2C	653721724	DOFWOAYNOXVTDG-XMMPIXPASA-N	409.574	5.634	30	1	HKEF	
Cc1c(-c2ccc(/C(N)=N/C(C)C)cc2)oc(-c2ccc(/C(N)=N/C(C)C)cc2)c1C	1772602497	IXGPWQAVISDCTO-UHFFFAOYSA-N	416.569	5.458	30	1	HKEF	
CC1(C)OC(=O)N([C@H]2CC[C@H](n3ncc4cc(C#N)ccc43)CC2)[C@@H]1c1ccccc1	1772651759	UIFXZZBXVHLHIA-MQSCRBSSSA-N	414.509	5.364	30	1	HKEF	
COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(O)cc3)c2)c(F)c1	1857757543	BKDMFRXCWWKDFG-RILDOFPPSA-N	420.436	5.077	30	1	HKEF	
C=C(C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@@H]2CCC(COC(C)=O)=C[C@@H]1OC(C)=O	2356333428	RIXLTYIHFJVDGY-XQUALCHDSA-N	404.547	5.058	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356342440	AFPIZEGCVWFIIW-DUAZDDBLSA-N	410.642	6.942	30	1	HKEF	
C=C(CC)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356577968	YHKITOFUTXJCMV-VPUBHVLGSA-N	412.702	7.945	30	1	HKEF	
O=C1NC(=O)[C@@](CC#Cc2ccc(Cl)cc2)(Sc2ccc3ccccc3n2)S1	40631977	DTXXREJKSVBOIT-NRFANRHFSA-N	424.934	5.101	30	1	HKEF	
COc1cc2cc(/C=C3\CCc4c(OC)cccc4C3=O)c(Cl)nc2cc1OC	58541199	YAOAHPSFDQMTPR-UKTHLTGXSA-N	409.869	5.127	30	1	HKEF	
CC1(C)CC(=O)C(C(=S)SCc2ccccc2)=C(Nc2ccc(Cl)cc2)C1	84670168	KZMLGUJSEMUSKJ-UHFFFAOYSA-N	416.011	6.656	30	1	HKEF	
CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@H](C(=O)C(C)C)C1=O	100772712	FJDKDBGVEXNOEZ-HXUWFJFHSA-N	400.559	5.847	30	1	HKEF	endogenous,in-man
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@H](OCC(=O)/C=C/C)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238742063	VRLOJQDQMKVFFF-QYIJDULHSA-N	400.559	5.180	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccc(F)cc1C(F)(F)F	299847348	DTWSMFKTCNZWLX-JUYAQVABSA-N	407.407	5.038	30	1	HKEF	
COc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)C[C@H](C)OC(C)=O)cc1	299857532	FJISGFSKIOAUFE-HNEYUBDGSA-N	407.293	5.610	30	1	HKEF	
Cc1ccc2c3c(cc(C(F)(F)C(F)(F)C(F)(F)F)nc13)-c1ccccc1C2=O	586994023	UQQZQYVMSVPDEU-UHFFFAOYSA-N	413.292	6.044	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	587904880	BLMUYNHQFLWDNV-UHFFFAOYSA-N	402.921	6.277	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(C#N)cc4)[C@@H]2CC[C@]1(O)C3	1772628354	DNEFFUFLOMUNKF-CMCOOYBASA-N	418.581	5.124	30	1	HKEF	
COc1ccccc1[C@H]1c2c(ccc3ccccc23)OC(=N)[C@]1(Br)C#N	1857598618	ODEOVAQBDFFGJM-FPOVZHCZSA-N	407.267	5.007	30	1	HKEF	
C[C@@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356345032	JUGXQEJPWDYOJV-VSNDONQVSA-N	400.647	6.568	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1ccccc1)C3	2356371334	JTVMDZZWVSUCJZ-AWXQAYEBSA-N	418.665	7.219	30	1	HKEF	
C=C(CC)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356610971	DTZHHGIOBLSKDR-PYYRWUFESA-N	410.686	7.721	30	1	HKEF	
COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)C=C[C@@](C)(CCC=C(C)C)O2	2356667096	HIFBEHOCUHYLOD-AREMUKBSSA-N	404.506	6.208	30	1	HKEF	
C[C@@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4[C@H](O)C=C5C=C(O)C(=O)C=C5[C@@]4(C)CC[C@]23C)CC1=O	2356698039	BOZCJWOLHFKZQV-DHJVSJOMSA-N	424.581	5.083	30	1	HKEF	
CC1=CCC[C@H](C)[C@]1(C)CC[C@@]1(C)c2ccc3c(c2O[C@@H]1C)C(O)=C(C)C(=O)C3=O	2356803943	XPMDQFHUZWVKKY-BVIURHNKSA-N	408.538	5.942	30	1	HKEF	
CCCCCCCCCCCCCCCCNC(=O)[C@H]1CC[C@@H](c2ccccc2)N1	42807847	NADRGWXSOPCRJB-IZZNHLLZSA-N	414.678	7.077	30	1	HKEF	
CC(C)[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21	42922769	IJAYQVNFSRGSQX-QHCPKHFHSA-N	406.482	5.294	30	1	HKEF	
CCCCCCCCCCCCOCCCO[P@@](=O)(O)OCC[N+](C)(C)C	73417610	PMGDJIDELZDRLM-UHFFFAOYSA-O	410.556	5.154	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@H]2[C@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714093	IDWRMYVPCOWPKN-JKPARBBISA-N	413.646	6.579	30	1	HKEF	
N#CCCCC/C=C/C/C=C/CCCCCCCCCCCCc1ccc(C=O)[nH]1	209593214	KRMYZGQJGRVDGO-QGCGKJESSA-N	410.646	8.247	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC#CC(C)C)C1	215228589	MNAVEWBZPHNSNB-VEVYEIKRSA-N	424.669	7.183	30	1	HKEF	
Cc1ccc(SC2=C3CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]4[C@]3(C)CCC2=O)cc1	253637678	JLEXTQOAGDZHGF-MIEMUDPGSA-N	408.607	6.516	30	1	HKEF	
Cc1cccc([C@@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)c1	299864459	RHHARTQQGGXPFX-XMMPIXPASA-N	406.485	5.934	30	1	HKEF	
CCCCOc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587192269	XSRLCLMCIMUUJC-ZDUSSCGKSA-N	414.303	5.516	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403629	PEGJTNAYLRSMCN-MHZLTWQESA-N	415.662	8.173	30	1	HKEF	
COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)[C@@H](C2)C3=O	587448637	ALJLITMAUSUREZ-MBSDFSHPSA-N	421.905	5.167	30	1	HKEF	
CC1(C)CC(=O)/C(=C\Nc2ccccc2)[C@@]2(C1)NCCc1cc(-c3ccccc3)ccc12	962669279	PQXVLOXQWQNKIQ-HMXFMCBNSA-N	422.572	6.080	30	1	HKEF	
COc1ccc([C@@]2(c3ccc(CC#N)s3)c3c(F)cccc3C[C@@H]3CCCN32)cc1	963095219	CMGVSIXGZBWVNF-UQBPGWFLSA-N	418.537	5.274	30	1	HKEF	
O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccccc1)c1ccc(Cl)cc1	1857748548	GTYZALHQPVDZHG-GZTJUZNOSA-N	421.927	7.392	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1C[C@@H](C(=O)O)C(=O)O1	1911586478	JRGNOUSGMPMRDS-KFKZIDAKSA-N	424.578	5.583	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(=O)[C@H](C)CC	2356475952	WMSWIRUSDBIJAR-MTPHGBLSSA-N	404.591	6.166	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(=O)[C@@H](C)CC	2356475954	WMSWIRUSDBIJAR-PPPPCMEOSA-N	404.591	6.166	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)C)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O	2356574126	NVPKTQMHKYNPJW-ZWWKXPMRSA-N	400.559	5.550	30	1	HKEF	
CC[C@H](C)C(=O)C=C(O)[C@]1(CC=C(C)C)C[C@H]([C@](C)(O)CCC=C(C)C)OC1=O	2356725737	SHEGYJDJXRYPJS-DAQNBYSMSA-N	406.563	5.199	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C	5757755	HFZKMAAAZSRYAY-DMBFJYOSSA-N	406.522	6.098	30	1	HKEF	
C=CC(C)(C)c1c(O)cc2oc3c(OC)c(O)c(CC=C(C)C)cc3c(=O)c2c1O	13412024	VHFXSSHQKAUEQC-UHFFFAOYSA-N	410.466	5.044	30	1	HKEF	biogenic
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1cccc(OC)c1	53298758	USAKDARUAHOFRI-QNJFXAKOSA-N	418.622	5.292	30	1	HKEF	
CC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c3ccccc3c2oc1=O	64560387	NYFXMNPHMSRVDG-DHZHZOJOSA-N	402.833	5.698	30	1	HKEF	
Cc1ccc2cccc(Oc3cc(/C(=N/O)N[C@H]4C[C@H](C)CC(C)(C)C4)ccn3)c2n1	72185857	UBUPNPDFGKRAPP-JXFKEZNVSA-N	418.541	5.671	30	1	HKEF	
C[C@@H](C[S@@](=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1	95579644	HDPLJSPCIXKOET-LPEYJOIXSA-N	413.542	6.207	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	96086306	AGFWEYQAOQMEEO-KRGQBHGKSA-N	410.642	6.798	30	1	HKEF	in-vitro
Cc1n([C@@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(F)cc1	96915330	MSLNQNJADJQOPW-KRWDZBQOSA-N	413.472	5.615	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)F	102194949	YLVZXKUOEBIAHY-DTOXIADCSA-N	402.638	7.711	30	1	HKEF	
C=C[C@H](OC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OCC)c(OC)c1	103213787	HYEMTLHOPGZMHJ-SIKLNZKXSA-N	402.918	5.957	30	1	HKEF	
CN[C@H]1CC=C2C=C3CC[C@@]4(C)[C@@H]([C@H](C)N=C(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C	238772689	OGGMJUADVUDJGQ-LZCSMOCGSA-N	410.690	6.969	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253700719	LHFFYCSBQXAENY-ACKKGTSUSA-N	413.646	6.221	30	1	HKEF	
COc1cc(/C=C/c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(Cl)c1OCC(C)C	587047402	WGYSPPRXRGXGAC-SNAWJCMRSA-N	417.296	5.350	30	1	HKEF	
CCCCCCCCCCC[C@]1(c2ccc(O)cc2)CC(=O)c2cc(C)cc(N)c2O1	587405173	UZAFQPWKNZZELX-HHHXNRCGSA-N	423.597	7.064	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CCC#N)(c1ccc(Br)cc1)CC2=O	587456863	BVVBOMLGVWVMJI-OAQYLSRUSA-N	414.299	5.272	30	1	HKEF	
CC(=O)c1c(C)[nH]c(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1C	587627529	AUERLYMJXYGOHH-UHFFFAOYSA-N	413.321	5.892	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-c2ccccc2)cc1	587876253	BMVJAIZNLYORSC-UHFFFAOYSA-N	408.328	5.565	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C\c2ccccc2)cc1	587883246	CHNBCILUZMVRBE-FLIBITNWSA-N	420.339	5.874	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)c(Cl)cc1Cl	587892947	HPVPSCGFPQQVOX-UHFFFAOYSA-N	419.110	5.344	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](NC(C)=O)c2cccc(F)c2)cc1	587916737	QCQFJRMSLAFERW-DEOSSOPVSA-N	407.872	5.113	30	1	HKEF	
Cc1ccc(Cl)c2c1[C@]1(CCO2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188900	BJFBZLUJMHMVPO-OZXSUGGESA-N	414.936	5.798	30	1	HKEF	
CCCCCCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1	1772598496	KIBAGJJYKVYEQV-ZNZIZOMTSA-N	403.651	5.950	30	1	HKEF	
CCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1	1772623919	GFDUKZYEBDXCPD-NRFANRHFSA-N	413.464	5.457	30	1	HKEF	
C[C@@H]1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3)c2)=C(O)C1	1857603921	PMXILUXYAGRBRG-ZDUSSCGKSA-N	415.283	5.022	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356396064	ZYAWSDGOPQRREN-FTJHIESOSA-N	424.713	8.399	30	1	HKEF	
C#Cc1cccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1	28885607	ZNVBHGZWKBGMOL-WUFINQPMSA-N	414.593	5.205	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)s1	38147460	LRXBKNKHXCYFNS-UHFFFAOYSA-N	406.507	5.462	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O	102193022	XILGKUFKDWNZBF-ZBYFHANJSA-N	418.662	5.618	30	1	HKEF	
CCCCCCCC[C@@H](O)CCCCCCCCC(=O)NCCc1ccccc1	238754625	XWKKMEKXAFHVNL-RUZDIDTESA-N	403.651	6.578	30	1	HKEF	
C=CCO[C@@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885143	WUIYPRBPPDYUCF-QFIPXVFZSA-N	416.348	5.358	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(N3CCC(C)CC3)n2)cc1	587920228	AHFXQHKMMGCZBC-UHFFFAOYSA-N	422.981	6.108	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(-c3csc(N)n3)cc2)cc1	587920517	GIHOZVBIXKBCDY-UHFFFAOYSA-N	416.933	6.121	30	1	HKEF	
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC	653735950	FGDXSAGDYBAQFV-UHFFFAOYSA-N	412.723	7.668	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C#N)(c2c3ccccc3cc3ccccc23)N1	962943895	DIGJUJWSEDUWAY-PIIWDFAUSA-N	401.513	6.166	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2cc(F)ccc21	1772573988	VMHOLLVFOXFROK-UHFFFAOYSA-N	402.554	5.480	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1Cc1cnn(-c3ccccc3)c1N2	6482360	WYALBWDKZKSLPP-FRIWIHQUSA-N	417.553	5.217	30	1	HKEF	
CCCCCCCCC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O	24951804	XTRCZGGLPJAMGQ-UHFFFAOYSA-N	400.433	5.539	30	1	HKEF	
CN(C)CCC[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)OCc2cc(C#N)ccc21	103245834	GPBJPNSIXNRHCR-HHHXNRCGSA-N	407.517	5.213	30	1	HKEF	
C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	263614523	MHAIQEGJDLCDNU-KUYJPBLDSA-N	416.646	5.539	30	1	HKEF	in-vitro
CCCc1c(O)ccc2c1O[C@@](c1cccc(C(F)(F)F)c1)([C@H](F)C#N)CC2=O	587464600	UHLGANIFJOMBIR-QUCCMNQESA-N	407.363	5.086	30	1	HKEF	
CCCCCCCCCc1[nH]c2cc(F)ccc2c1C(=O)N[C@@H]1CCCCC1=O	587635973	VPMUZTNJRVLHRS-LJQANCHMSA-N	400.538	5.842	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)c(Cl)c1Cl	587889319	JINSNEZKXQEVJP-UHFFFAOYSA-N	422.526	5.059	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1Oc2ccc(O)cc2C2=C1C(=O)C=CC2=O	1772581209	PGSYPJYTEFLFCP-PBFMHCIRSA-N	418.533	6.034	30	1	HKEF	
CCCCCCC=CCCCCCCCCCC=CCCC=CCCCC(=O)O	2356373618	DISUUZKGYKJRIF-UHFFFAOYSA-N	404.679	9.171	30	1	HKEF	
C[C@@H](C=C[C@H](C)CC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356450497	WUHBKBIVPOXWMM-QMRGCXQPSA-N	410.598	6.214	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC=C2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)CC	2356590017	BGVRLHTZYLTSAD-CAXPVWHTSA-N	406.654	7.561	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(COC3(C=CC(=O)C=C3)C2)O1	2356736795	PQIGSVPFTWKKNS-DGWZTRNLSA-N	418.618	5.820	30	1	HKEF	
CC1=C(O)C(=O)c2cc(O)c3c(c2C1=O)O[C@H](C)[C@]3(C)CC=C[C@]1(C)CCC[C@@H]1C	2356795257	LTKNEPBXTHRBMC-BOTLUGAMSA-N	410.510	5.414	30	1	HKEF	
CCCCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1	38150511	GZFWKALNSCWBIZ-UHFFFAOYSA-N	407.642	7.255	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1	49762107	IQPWKEGESFMXPB-UHFFFAOYSA-N	419.650	6.844	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccccc1Cl	53294735	BRGBMPTWNQEXTO-MAIZJUNESA-N	423.041	5.937	30	1	HKEF	
CCCCCCCCCCCCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O	73330526	HBISBQINTQUCOO-UHFFFAOYSA-N	418.672	6.804	30	1	HKEF	
C=C[C@@H](OC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OC(C)=O)c(OC)c1	103213783	WIAFRILQGXQLJC-DENIHFKCSA-N	416.901	5.484	30	1	HKEF	
CC(C)(C)c1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)on1	146535933	IVAFRTWUCSWUMI-UHFFFAOYSA-N	418.497	5.207	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(OC)cc1O	238773727	MCCOHOMYYHZPDM-CZIZESTLSA-N	418.618	7.439	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	299809194	IIAYCRIFJDTUDT-KUDLYRENSA-N	424.701	6.421	30	1	HKEF	
N#Cc1ccccc1SC1=C(O)C[C@H](c2c(Cl)cccc2C(F)(F)F)CC1=O	299825706	FEZBNXBHPTVUKI-LBPRGKRZSA-N	423.843	6.239	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2c1	587047707	ASJIQAGUAFDHQJ-NXEZZACHSA-N	407.098	5.775	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCC=O)(Cc2ccc(F)cc2)N1	587737781	ZVECFZZMWOKMKS-QKKBWIMNSA-N	422.313	5.069	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCC=O)(Cc2ccc(F)cc2)N1	587737783	ZVECFZZMWOKMKS-SZNDQCEHSA-N	422.313	5.069	30	1	HKEF	
C=C(C)COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587793961	OLNUMDABNHMHEI-LRTDBIEQSA-N	420.322	5.175	30	1	HKEF	
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccc(C#N)cc2)n1	1857764478	IKKPASCOWWTKQE-UHFFFAOYSA-N	408.820	5.493	30	1	HKEF	
C=C(C)[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@H]2C(C)(C)CCC[C@@]32C)C1	2356349946	RCKVQCIIGWDRSO-LSLSQBSHSA-N	410.730	9.364	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@@H](C)CC2=O	2356476711	ISUDURLJZPCYDL-AFMDSPMNSA-N	412.570	6.459	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CCCC=CCC[C@@H](OC)C(=O)O	2356557598	USCVSTUZLRXEMP-AREMUKBSSA-N	422.694	8.630	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	4728298	NORRXNPSICWPMC-IXHPHNLWSA-N	421.924	6.105	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@@H](C[N+](C)(C)CCO)OC	14232511	FSOCEZQAGMSHAE-XMMPIXPASA-N	402.684	5.568	30	1	HKEF	
CC(=O)NCCSC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1	40915033	BEGXPENACHCNCQ-NIEGGPFSSA-N	401.572	5.167	30	1	HKEF	
CC(C)n1nnnc1[C@@H](C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43079200	ZYOLWNDWLWOCNQ-CQSZACIVSA-N	415.328	5.200	30	1	HKEF	
C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)c(Cl)c2)[C@@H]1n1ccnc1	66100772	XJZKPDXQJWGEIC-JZRXRZKVSA-N	402.281	5.133	30	1	HKEF	
C=CCc1cc(OC)c(O[C@H](C)[C@@H](OC(C)C)c2ccc(O)c(OC)c2)c(OC)c1	206028319	AKKUXKMHUXEOQO-WAIKUNEKSA-N	416.514	5.080	30	1	HKEF	
CC(C)=CC(=O)C[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C[C@H]1OC(=O)C[C@@]3(C)CCC[C@]2(C)[C@H]13	238732536	ZCFYJQMYVNVFHG-NTKJZXMKSA-N	416.602	5.227	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3cccc(Nc4ccc(O)cc4)c3)nc2c1	587242312	PZTDUQUZGOZSJG-UHFFFAOYSA-N	405.255	5.313	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cccc([C@@H](C)C#N)c1)CC2=O	587466752	BCDIHNBQYSNNJB-MYUZEXMDSA-N	411.501	5.881	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1	587906480	HMAHHYDSGHTSRH-UHFFFAOYSA-N	409.916	7.218	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)cc1OC	1857765622	VVKUQZZGAUSVGN-OTYYAQKOSA-N	403.305	6.231	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)CC(C)C	2356491853	REIKWQJSNFFARX-JNQJJTOFSA-N	416.602	5.696	30	1	HKEF	
CCCCCCC[C@@H]1CC[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1	14263230	GFBFVYNCDZLMHF-DENIHFKCSA-N	401.591	6.554	30	1	HKEF	
CCCCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C	36349794	PCQPODDNVDDYJS-UHFFFAOYSA-N	421.647	8.016	30	1	HKEF	
CC(=O)c1ccccc1-c1ccc(-c2cn(CC#N)nc2-c2cc(C)cc(O)c2)cn1	45284549	CMSUXBVKQCJZPZ-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
CCCCCCCCCCCCC[C@H]1C[C@@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1	49881925	UAFRNLHPKTXIOW-RMTZWNOUSA-N	418.618	6.168	30	1	HKEF	biogenic,in-vitro
C(=C/c1ccccc1)\C=N\c1sc2c(c1-c1nc3ccccc3s1)CCCC2	96915470	SJBMFZJVVLYPKK-IZAVNHFDSA-N	400.572	7.319	30	1	HKEF	
Cc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)N=C3C2=C(O)c2ccccc23)cc1	103541556	GJRCAEHWXCVZLS-SBUREZEXSA-N	407.469	5.858	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257440778	HYALICAWDSDCPS-AEIHILBVSA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
N#CC[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328326	JKHYAXVDKJLAPT-FYYLOGMGSA-N	407.828	5.353	30	1	HKEF	
COc1ccc([C@]2(c3ccc(C#N)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587508424	VUJHENAMAVKJBJ-HHHXNRCGSA-N	409.485	5.355	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)cc2F)N1	587724545	IYEWYDXHCULIMI-MLCYQJTMSA-N	411.677	5.072	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(COc2ccccc2)c1	587881857	FHHCQLIJHFMACH-UHFFFAOYSA-N	424.327	5.283	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cccs2)cc1	587897576	KFKYNSSBOFNVIZ-UHFFFAOYSA-N	400.330	5.432	30	1	HKEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C1	2356438914	XNASBJNLSIWJAM-QQGXFTMUSA-N	422.609	6.199	30	1	HKEF	
CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356793079	HABFMUPGXCLVOW-WXQXUTJLSA-N	416.646	5.347	30	1	HKEF	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1c2ccccc2COc2ccc(C#N)cc21	13735245	VIDOBCZEQCDCFR-SANMLTNESA-N	424.544	6.468	30	1	HKEF	
CN(C[C@@H](O)COc1cccc(Cl)c1C#N)C(C)(C)Cc1ccc2ccccc2c1	28564676	ONQBSDHBBICEQE-OAQYLSRUSA-N	422.956	5.058	30	1	HKEF	
C[C@H](C[S@@](=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1	95577007	KVAXLCBQYOBHNF-JSJNEVADSA-N	413.542	6.207	30	1	HKEF	
C=CCc1cc(/C=C/C(=O)/C=C/c2cc(F)ccc2Br)ccc1OC	103267829	SYDTYKGDJYBFCF-FWMCCXIMSA-N	401.275	5.621	30	1	HKEF	
C[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C	141801655	RRSSVRVIADEEHF-KKLPQLDKSA-N	424.669	7.022	30	1	HKEF	
C[C@@H](C#N)c1cccc(-c2nc3c(Br)ccc(Br)c3[nH]2)c1	587187918	LZPYTEWQCSUUBA-VIFPVBQESA-N	405.093	5.382	30	1	HKEF	
N#CC[C@]1(c2ccc(Br)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587506094	OYDRXLSJGCTXMC-OAQYLSRUSA-N	414.274	5.241	30	1	HKEF	
CCc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	1857589849	CAGVKUAKPWMZOM-LYBHJNIJSA-N	402.281	5.014	30	1	HKEF	
CCCCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC	1911579052	GEPJYCRQLVAKGR-HFKLEJHBSA-N	424.493	5.326	30	1	HKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C	2356561440	DFIVKIIAHILUSC-IAUKVUANSA-N	404.591	5.362	30	1	HKEF	
C[C@@H]1CC(=O)C[C@@]2(C)[C@@H]3CC=C4C5=C(CCC(C)(C)C5=O)CC[C@]4(C)[C@]3(C)CC[C@H]12	2356756840	VBSWOTVEHPSJFE-JAZKTVLCSA-N	408.626	6.840	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356760240	RCFOMLRYMGHTOF-HKHKHGNYSA-N	400.559	5.081	30	1	HKEF	
CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356761591	QCHAAVBXLBQKTJ-JRCZCWHHSA-N	424.669	7.332	30	1	HKEF	
C=C1[C@H](C)CCC[C@@]1(C)CC[C@@]1(C)C=Cc2c(O)c(OC)c(OC)c(OC)c2O1	14589322	BHHCUPWHSLBPJW-ZNZBMKLDSA-N	402.531	5.745	30	1	HKEF	biogenic
O=C1NC(=O)[C@@](CC#Cc2ccc(Cl)cc2)(Sc2ccc(Cl)cc2)S1	26021176	SQLIGKHTELBSLF-SFHVURJKSA-N	408.331	5.207	30	1	HKEF	
CCCCCCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C	34800545	APRYFTVFSWZMMU-ZCYQVOJMSA-N	416.650	5.616	30	1	HKEF	
N#C[C@H](CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)[C@@H](O)c1ccccc1	40566955	IZFFPTDXHXKHAO-OFNKIYASSA-N	419.912	5.247	30	1	HKEF	
C1=C(CS/C(=N\C2CCCCCC2)NC2CCCCCC2)N2CCN=C2S1	49563705	JCVDTZFSFHPHAJ-UHFFFAOYSA-N	406.665	5.371	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1	49888686	VPDDQCXWJMAIAY-HTXNQAPBSA-N	404.591	7.136	30	1	HKEF	
O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc(Br)cc21	95561818	WBPIMDOOILLBEQ-NTEUORMPSA-N	405.247	6.007	30	1	HKEF	
Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	169297676	VDBGEUWGVDZUOW-MPPVQRIUSA-N	412.577	6.534	30	1	HKEF	
N#CCCCC/C=C/C/C=C\CCCCCCCCCCCCc1ccc(C=O)[nH]1	209593181	KRMYZGQJGRVDGO-JVVXYUKTSA-N	410.646	8.247	30	1	HKEF	
Cc1nc2cc(C#N)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(Cl)cc3C2)CC1	299845028	DNJAYBXQKCGTRY-OFAXGOBFSA-N	418.972	5.358	30	1	HKEF	
CCCCCCCCC1(CCCCCCCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445858	PAKVVMDZAIOFPE-HSZRJFAPSA-N	414.630	7.683	30	1	HKEF	
COc1c([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@@H]3CC[C@H](C)[C@@H]32)c(=O)oc2cccc(C)c12	2356558054	KQGAIGDLVVMDTI-FLMDEPPBSA-N	424.537	5.733	30	1	HKEF	
CCCCCCC=CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2356693105	XUZVCGMBHIPIFK-QFIPXVFZSA-N	403.563	5.371	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(C)C)cc5C[C@]4(C)[C@H]3CC[C@@]21C	13651815	ZGARJBGCNNCMBV-BACAPVEPSA-N	408.582	5.440	30	1	HKEF	
CCCCCCCC(=O)CC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C/CCCC(=O)OC(C)C	14953213	XXUPXHKCPIKWLR-KPXYWJQMSA-N	424.622	5.122	30	1	HKEF	
N#Cc1ccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)cc1	29127256	AXNDWXYNAFZEIN-UHFFFAOYSA-N	420.501	5.299	30	1	HKEF	
CC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O	85885507	IKPZDNBDQHJHQW-BRLCAVIXSA-N	410.598	6.518	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)/C=C(\C)C(=O)O	85972839	SJZUAPDAKBPNQS-UJHHXDLQSA-N	408.711	9.331	30	1	HKEF	in-vitro
C/C(COc1ccccc1)=N\N=C1\S[C@H](c2ccccc2)C(=O)N1c1ccccc1	95575098	UKSIHIRVWOBGEW-LLXPZVFLSA-N	415.518	5.319	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCC	154935777	MVPBWRVQXVLFEU-GDLZYMKVSA-N	424.798	10.530	30	1	HKEF	
C=C1CC[C@@H](OC(=O)/C(C)=C\C)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	215872607	GMBBGFBVKLTENF-PITBIWTRSA-N	406.522	5.425	30	1	HKEF	
CSc1ccc(/C(=N\OCCCN2CCOCC2)c2cccc3ccccc23)cc1	299820789	INAWKKCPCPEGGZ-OCEACIFDSA-N	420.578	5.053	30	1	HKEF	
C=CCc1c(/C=C/[C@H]2C(C)=CCCC2(C)C)nc2cccc3c2c1-c1ccccc1C3=O	587206513	NJKXBRKRZMOFBP-JOPBRCQMSA-N	419.568	7.570	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](C#CC(=O)c1ccccc1)(c1ccccc1)CC2=O	587489144	MUCXLVRGUWIBQT-HHHXNRCGSA-N	410.469	5.092	30	1	HKEF	
C#CCOc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587505545	UXMOBKLIGOLWRZ-NRFANRHFSA-N	411.295	5.046	30	1	HKEF	
CCCCC1CCC([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587571304	QDWYHLLHRDYAFI-ZYHVMROSSA-N	419.521	6.003	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2ccc(Cl)cc2)N1	587705549	YGFAMQIMUVKMGJ-PRIMNGNOSA-N	407.714	5.298	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@](C)(CCC#N)c2ccccc2)N1	587733041	NEZRZZLIMZPNAL-IFZYUDKTSA-N	401.323	5.425	30	1	HKEF	
CCCCCCCc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880510	OYEPFVIRCMTCJU-UHFFFAOYSA-N	418.368	5.007	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cc(Cl)ccc12	587911202	NNDYSOQUZICDHN-UHFFFAOYSA-N	416.304	6.140	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)cc(C)c2[nH]1	587965062	MYPYJWNNLJOPDD-ALEJVFCPSA-N	420.641	7.116	30	1	HKEF	
C[C@@]1(c2c[nH]c3ccc(Cl)cc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963186069	FYYNNCZGOIDSPP-UIOOFZCWSA-N	411.936	6.208	30	1	HKEF	
CC(=O)C1=CN(Cc2ccccc2C)C=C[C@@H]1C[C@@H]1Cc2cc(Cl)ccc2C1=O	1772633199	IRSKLJAPYHNFND-WIYYLYMNSA-N	405.925	5.512	30	1	HKEF	
Fc1cccc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)c1	1857591171	WEEQOIBIXVGWEE-LJQANCHMSA-N	407.798	5.353	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@]3(O)[C@H](O)C[C@@]21C	2356418318	GBAGTCNHJJTJIL-MSAOCPRYSA-N	424.625	5.545	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)[C@H](C)CC)[C@]4(C)[C@@H]2CC[C@H]1C3	2356498341	RZUKUOKYXWCZTL-YSAXKKCFSA-N	402.575	5.608	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)C(C)C	2356557236	GWOJEBBIUBQRCS-TXNIODGISA-N	412.702	7.635	30	1	HKEF	
CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356594322	QCFRXSFGCJMQQW-ITFWOXJCSA-N	424.669	7.166	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@]1(CO)CCC(=O)O1	34800429	PEAIWKSTMMPPID-HBRDYDSTSA-N	410.595	5.635	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C(C)(C)C	73196518	SDMBKCQVHRDSNM-BWMVHVDHSA-N	409.611	5.998	30	1	HKEF	
COc1ccccc1/C=C/C(=O)c1ccc2c(c1O)C=C[C@@](C)(CCC=C(C)C)O2	95592193	HCKKRWNUHHQBRW-HEAKDJBOSA-N	404.506	6.208	30	1	HKEF	
CCCCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1	96176106	JXQHLHXWJLOEHW-UHFFFAOYSA-N	412.578	5.796	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1	104075757	BAIDODFTEWCWJV-AZZGVMCLSA-N	405.947	5.445	30	1	HKEF	
CCCCC1CCC([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587730011	FBVFZMYTXMRFNN-ZWUVDBRSSA-N	421.398	6.228	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21	587801238	DYIFPRURDWRCKW-XUSGNXJCSA-N	412.306	5.069	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CC=C	587804350	YUEONIMCAXUIEM-PEBXRYMYSA-N	416.334	5.505	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)OC1=O	621430924	OIROZVSBVQAEPT-QOVGHMSGSA-N	410.598	5.888	30	1	HKEF	
CN(C)c1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)cc1	1857598317	BLBDGIFAOBSESB-CAOOACKPSA-N	424.500	5.883	30	1	HKEF	
COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@@H](C)C4)cc12	1857602802	BXMBAARDPRZROY-XMHCIUCPSA-N	418.884	5.073	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\CCC(=O)N[C@H](C)CO	1857645267	QWHBASULGNSUSE-JKTMINGFSA-N	401.591	5.173	30	1	HKEF	
O=C1c2ccccc2C(=O)N1/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21	1857652086	ARNIHGVVXVRSSF-HPNDGRJYSA-N	410.473	5.326	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)c1OC	1857653488	ZZLZPXQLOVHMSH-DISAMGIASA-N	413.311	5.686	30	1	HKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356443269	GPZYVBVOQWNBFG-CRWGFLIUSA-N	402.575	5.306	30	1	HKEF	
C=C(C)N[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C	2356778008	JYZUCLRCZMISGF-DSWROODFSA-N	424.717	6.643	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@H]3C=C(C)CC[C@H]3C(C)C)c2O)c1	14658166	QIWQHZQTBNPZSG-GOTSBHOMSA-N	402.578	7.318	30	1	HKEF	biogenic
CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@@H]1OCCCCCC(=O)O	42887889	MFDSWSATIADLPG-JYFHCDHNSA-N	418.618	6.476	30	1	HKEF	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1	64528212	OHMFFIVNDRLZPY-VQHVLOKHSA-N	418.232	5.970	30	1	HKEF	
CCO/C(O)=C(/Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(C)=O	96316613	XYHFXJOLWPQUDO-ZNTNEXAZSA-N	416.502	5.732	30	1	HKEF	
CCCCCCCCCCCCCC(=O)N1CCC[N@+](C)(Cc2ccccc2)CC1	299847105	XFLSOGJRVBMLQA-LJAQVGFWSA-N	415.686	6.567	30	1	HKEF	
CC(C)CCOc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1Br	587157169	IACRSHLWDTXUNY-UHFFFAOYSA-N	402.267	5.428	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OCC	587477100	DYRNVAWXGNVEQV-QFIPXVFZSA-N	410.510	5.577	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)c1	587587794	OHTGGEXTRCPXHA-BVAGGSTKSA-N	420.424	5.029	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccccc1NC(=O)OCc1ccccc1	587898800	QPMHPFRILQSMMZ-UHFFFAOYSA-N	405.881	5.692	30	1	HKEF	
COc1cccc([C@@]2(c3ccc(C#N)cc3)NCCc3c(Cl)cc(Cl)cc32)c1	963118354	FOKMFDFXQVURAQ-HSZRJFAPSA-N	409.316	5.311	30	1	HKEF	
C=C(C)C(=CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356742441	ULEZZOGMFRVKIH-LQOXIJNNSA-N	410.686	7.865	30	1	HKEF	
CCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=O)=CC[C@@H]32)C1	2356746885	XWPFMVUGKIJWQK-YUYWUZKGSA-N	414.630	6.647	30	1	HKEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(OC)cc12	1017310	DVNBDXQSZYGJPC-KXLSXUBNSA-N	414.549	5.398	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C=C[C@@](C)(CCC=C(C)C)O2	13378593	CTWSWRSNFKNYMF-WUZNFDRSSA-N	404.506	6.208	30	1	HKEF	
COc1ccc(-c2cncc(C#N)c2Nc2cccc(Br)c2)cc1OC	40828931	UBTYCNQJENOQFV-UHFFFAOYSA-N	410.271	5.144	30	1	HKEF	
CCCCCCC[C@H](C[C@H](CCc1ccc(OC)c(OC)c1)OC(C)=O)OC(C)=O	70455581	DECFQJRGLCQZIS-YADHBBJMSA-N	422.562	5.250	30	1	HKEF	biogenic,in-vitro
C[C@@H](C[S@](=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1	95580226	OGIZCYANCZYIKB-BTKLIVRISA-N	413.542	6.207	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)CCCN2C	96903920	WDKMRWHYOASBJV-HSBRJCCXSA-N	408.542	5.076	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccc(C#N)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118938965	VCOVXRSXBZKBGF-OURVYYKBSA-N	406.570	5.697	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccc(Cl)c1Cl	587877460	LPJRGXLHJXKKGI-UHFFFAOYSA-N	421.538	5.664	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963190496	FWQUGZMCJXQUMD-KYJUHHDHSA-N	422.616	7.414	30	1	HKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356606395	ODFZDCGIBPRSKS-LEDPETEASA-N	404.591	5.364	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O	2356799914	PKYJPPOQFRPJQK-ZRWBHAJISA-N	410.686	7.721	30	1	HKEF	
C=CCNc1nc(NCc2ccc(N(C)C)cc2)c2sc(-c3ccccc3)cc2n1	61930406	VZPJLEIAYQGRGD-UHFFFAOYSA-N	415.566	5.634	30	3	HKEF	
Cc1cc(N/C(=N/C23CC4CC(CC(C4)C2)C3)Nc2nccs2)c2ccccc2n1	5419551	WQLJPDHETNRRQI-UHFFFAOYSA-N	417.582	5.849	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	27555822	OFHCOWSQAMBJIW-GYODFPPFSA-N	400.647	6.590	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(O)=N/S(=O)(=O)c1ccccc1	45339382	ADGUTYOKJQZCKI-RSKMIKRQSA-N	403.588	6.531	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)c1ccc(-n2ccnc2)cc1	72181733	KFZUFODTIMMXLU-KGVSQERTSA-N	416.427	5.626	30	1	HKEF	
C[C@H](C[S@](=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1	95579647	HDPLJSPCIXKOET-OEQDABNBSA-N	413.542	6.207	30	1	HKEF	
CCCCCCOC[C@@]12CC3=C(C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100879515	ZPSHOKYSYZJMRB-AFFKMKQWSA-N	414.586	5.572	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#C/C=C/CCCCCC/C=C/Br)O1	137095541	ATHZZRJFORDQAQ-WUZONIFHSA-N	411.380	5.686	30	1	HKEF	
N#Cc1cc(-c2cccc(-c3ccccn3)n2)nc(-c2cccc(-c3ccccn3)n2)c1	138732905	ONIBXTQLJLQCLP-UHFFFAOYSA-N	412.456	5.201	30	1	HKEF	
CC[C@@H](C)C(=O)/C=C(\O)[C@@]1(CC=C(C)C)C[C@@H]([C@@](C)(O)CCC=C(C)C)OC1=O	238741934	SHEGYJDJXRYPJS-KVRLEQBCSA-N	406.563	5.199	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	255193368	AGPAIMHVURAKMU-ZXEFYFNXSA-N	414.674	6.766	30	1	HKEF	
C=C[C@]12CC[C@@H](C(=C)C)[C@H]1[C@@H]1CC[C@@H]3[C@@](C)(CC[C@@H]4C(C)(C)[C@@H](C)CC[C@@]43C)[C@@H]1CC2	255193991	AKUYURNRLXSOLV-AYKZKCBTSA-N	422.741	9.076	30	1	HKEF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587071504	LBSFADXXMNXPAM-OSEQXVBXSA-N	416.739	6.761	30	1	HKEF	
CCCCCCCCC[C@@H](C)[C@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1	653821665	KPKDJUQXQCVKAW-JPYJTQIMSA-N	421.602	5.030	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@](C)(CCO)[C@H](C(C)C)CC[C@]43C)[C@H]21	2356467104	CVKKPKCOUHNQJD-KMSAMVNRSA-N	400.691	7.492	30	1	HKEF	
C[C@@H](C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)(C)O	2356525579	UDQKCPDBYOLCPB-GAQRQBSCSA-N	408.626	6.574	30	1	HKEF	
CCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl	13470098	ZDGAGSRLFNOPHX-UHFFFAOYSA-N	418.280	5.573	30	1	HKEF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C=C5CC[C@]43C)[C@H]2C1	29544366	QTPMOLSZEQJLIF-IXUIVVTISA-N	422.609	6.502	30	1	HKEF	
CCC(CC)C(=O)/N=C(/Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)C	72119669	SJZCDPRYENBTRZ-UHFFFAOYSA-N	410.349	5.614	30	1	HKEF	
CCOc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@](C)(CCC=C(C)C)O3)cc1	95586619	GXBNHMMRXOLKBC-UBRULYAKSA-N	418.533	6.598	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(Cl)c1Cl	103890624	CEDZWEXLAYSOGM-WASCAKKMSA-N	400.261	5.575	30	1	HKEF	
CC1=NC2=C(C(=O)CCC2)[C@H](c2ccccc2Br)/C1=C(\O)OCC(C)C	104005659	FXZHEOQXDOZEIS-AZZGVMCLSA-N	418.331	5.457	30	1	HKEF	
N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1	115923616	BXQVEFQXOWJFLQ-UHFFFAOYSA-N	422.868	5.399	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137718487	QQLMWTRURHXROM-SEOIXDCASA-N	412.658	6.734	30	1	HKEF	
CC(C)=CCC/C(=C\CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)C(=O)O	215215779	IKUIJYZNRMQNBM-PIIINLNPSA-N	424.581	6.611	30	1	HKEF	
CCCCCCCC/C=C\C/C=C\C/C=C/C/C=C\CC[C@H](C)C(=O)NCCF	231934576	GHGKPXOUKZEHPZ-FTOIUPGFSA-N	405.642	7.634	30	1	HKEF	
Cc1ccc(-c2csc3ncnc(SCc4nc5cccc(C#N)c5[nH]4)c23)cc1	587039492	UTHWVENTECBDDG-UHFFFAOYSA-N	413.531	5.707	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587734264	RJWIZZZAEUSPJE-FATZIPQQSA-N	421.313	5.750	30	1	HKEF	
COc1ccc(-c2ccccc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880163	SOAYXMUDHRWFHO-UHFFFAOYSA-N	424.327	5.379	30	1	HKEF	
CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1	653913829	AXOVDUYYBUYLPC-OAQYLSRUSA-N	422.481	5.087	30	1	HKEF	
COc1cccc2c3c(cnc12)CCN[C@]3(CCc1ccccc1)c1ccc(C#N)cc1	963056103	KZUNQVXFZNBNIC-MUUNZHRXSA-N	419.528	5.137	30	1	HKEF	
C[C@@]1(c2nc(C(F)(F)F)cs2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963193161	ROZMBEVOIIZHAK-RXVVDRJESA-N	413.468	5.548	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12C	2356385217	JVOHCYFGOJEZJP-CTIYTQTMSA-N	412.614	5.955	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356793078	HABFMUPGXCLVOW-OTDNOLJRSA-N	416.646	5.347	30	1	HKEF	
CCCCCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]32)C1=O	2356802800	WLAKCIVVVFGUDO-XQHQYKGYSA-N	413.602	5.803	30	1	HKEF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)C[C@H](Cc2ccccc2)C1=O	26823313	JCKCGKNSNWWXLZ-SIVYFPPJSA-N	404.550	6.250	30	1	HKEF	
O=C1C(Cl)=C(Nc2ccc(C(F)(F)F)cc2)C(=O)c2[nH]c(-c3ccccc3)nc21	29048757	MESDJIBQFIVWFF-UHFFFAOYSA-N	417.774	5.037	30	1	HKEF	
COc1cccc2c3c(c(/C(O)=N/c4ccccc4C)nc12)CCN3c1ccccc1C	29545874	XQZWZTCMGDSZSU-UHFFFAOYSA-N	423.516	6.191	30	1	HKEF	
CCOc1ccc(-c2csc([C@@H](C#N)CNc3ccc4oc(=O)ccc4c3)n2)cc1	43022611	ROUUEDGRLIPWAW-KRWDZBQOSA-N	417.490	5.034	30	1	HKEF	
c1ccc(CS/C(=N/c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1	82053693	VGICSDLVNSNWIK-ZQHSETAFSA-N	422.597	7.310	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)/C=C/C[C@@H]1CC=CC(=O)O1	103254867	PIGXNNMTUBQMIK-OWWALTAPSA-N	402.619	7.411	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(COc3ccc4ccccc4c3Br)nc2c1	587002024	RVIBTXRKUHOAAU-UHFFFAOYSA-N	412.674	5.583	30	1	HKEF	
CCCCCCCCCCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440942	DJMQJJZBNVYTMS-GJZUVCINSA-N	400.603	7.293	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc3c(c2)CCCC3)N1	587729110	BTLPRIRDQCGDSE-PEBXRYMYSA-N	413.334	5.158	30	1	HKEF	
N#Cc1cc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2cc1C(F)(F)F	587783172	YRKMIIFMHYSKSR-UHFFFAOYSA-N	409.367	5.405	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CC=C	587804351	YUEONIMCAXUIEM-RCDICMHDSA-N	416.334	5.505	30	1	HKEF	
O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cc(F)ccc12)c1ccccc1	1857583538	DSAKYMXWESGEMW-DFBJGRDBSA-N	415.489	5.661	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)c(OCC=C(C)C)c1	1857759137	HHGYONMAYXJIDW-AATRIKPKSA-N	421.320	6.252	30	1	HKEF	
CCC(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C	2356437080	FXMHKRCCZPFADB-MPWFCOHESA-N	408.670	8.073	30	1	HKEF	
CCCCCCCC[C@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1ccccc1	2356440759	PBZPBRHFADUMCI-OAQYLSRUSA-N	401.595	5.260	30	1	HKEF	
CC(C)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356806048	ZZMRDTYTBABIOX-XGZDTJBZSA-N	414.630	5.459	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@@]21C	2356845097	OBGLEPCIGIZISG-RYRXHPIWSA-N	414.630	5.411	30	1	HKEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O	14697261	MXGMZMKTWCNKRS-KSFYIVLOSA-N	406.478	5.087	30	1	HKEF	biogenic
COc1ccccc1[C@H](c1cccc2ccccc12)[C@](C)(C#N)C(=O)OC(C)(C)C	28865740	IPZOUOZDIYMKQO-OZXSUGGESA-N	401.506	5.852	30	1	HKEF	
C=CCN(CC=C)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12	28903713	CBPAXJXDJGNZQZ-UHFFFAOYSA-N	419.960	5.426	30	1	HKEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccc(-c3cccc(C(C)=O)c3)nc2)c1	45298667	QQUVXGHLYLMNCY-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
Cc1ccc(/C=N/OCc2ccc(-c3cccc(C(F)(F)P(=O)(O)O)c3)cc2)o1	71316167	VIXYYHAVRZXHCR-FSJBWODESA-N	421.336	5.033	30	1	HKEF	
C=CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC	238776030	ARRPWRMBAFGNLC-UHFFFAOYSA-N	420.766	10.514	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2c2ccccc12	587889364	YCRZEEFKRZUCNU-UHFFFAOYSA-N	418.323	6.010	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@](C[C@@H](C#N)c1ccccc1)(c1ccccc1)NCC3	963054372	IJCHTMDBJSLQBL-FIPFOOKPSA-N	419.528	5.330	30	1	HKEF	
O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	1857575615	KITIZMSXHBXDTF-HAVVHWLPSA-N	408.672	5.105	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(=NN1C[C@@H]1c1ccccc1)[C@@H]1O[C@H]1c1ccccc1	2356328873	KJXKKLULKXRYNU-PVMOQUKMSA-N	414.593	7.012	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)/C(C)=C/[C@@H](C)/C=C(C)/C=C(/C)C1=C(C)C(=O)[C@@](C)(O)O1	13309206	YOBDLCSLLGWPFE-YVJRZVBGSA-N	402.575	5.685	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3c(C(=O)O)cccc32)cc1	43524026	ZKJOGORZMFGJAI-UHFFFAOYSA-N	421.537	5.891	30	1	HKEF	
C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356312203	IUSLCYDEWITGFD-CQXIIGDVSA-N	416.646	5.731	30	1	HKEF	
CC(=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC=C(C)CC[C@@H]1OC1(C)C	2356325901	SEWHWVFGQCXTOO-RPLLCQBOSA-N	412.614	7.195	30	1	HKEF	
C=C(CC)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356473845	SFQXJRUERXRORW-QTJYLBTNSA-N	424.713	8.111	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	2356544046	AISGRNAXIWVGKW-OUBFSISMSA-N	424.537	5.019	30	1	HKEF	
CCCCCCCCC=CCCCCCCCc1cccc(OC)c1C(=O)OC	2356583008	GAGMNKNJQSLFIE-UHFFFAOYSA-N	402.619	7.672	30	1	HKEF	
C=C1c2ccoc2C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C	14884125	CAKOAOJDETWCQH-GOMPUXTASA-N	420.549	5.658	30	1	HKEF	biogenic,in-vitro
CCCCCCCC(=O)OCCC[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800484	MLYWUDPUFFMOQV-AHBWMYNMSA-N	424.622	5.593	30	1	HKEF	
CCCCCCCCc1ccc(OC[C@H](N)Cn2ccc3cc(C(=O)O)ccc32)cc1	66080412	DOOIUJDQBFRPCJ-HSZRJFAPSA-N	422.569	5.649	30	1	HKEF	
C[C@@H](C[S@@](=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1	95577006	KVAXLCBQYOBHNF-LPEYJOIXSA-N	413.542	6.207	30	1	HKEF	
Fc1c(Br)ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12	586909168	FMOCICJEIAYBGL-SFHVURJKSA-N	423.326	5.114	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@@H]3CCCN3Cc3ccc(Cl)cc3)nc2c1	587073900	NKPMIWCPEDINDN-KRWDZBQOSA-N	415.722	5.188	30	1	HKEF	
CCCCCCC[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587354648	OKDWZEUDDSQOLG-YZXAJQSBSA-N	410.529	6.790	30	1	HKEF	
CCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359095	ZMFAFWDEJZPAGZ-AZGAKELHSA-N	412.545	7.180	30	1	HKEF	
N#Cc1ccnc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1	587586086	HFOSTMYXEPXOOC-JYFHCDHNSA-N	420.424	5.029	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Nc2ccc(Br)cc2)cc1	587906424	FAVLKOIVAYZBOM-UHFFFAOYSA-N	412.714	6.255	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)C1CCCCC1	2356604169	PPMDINGCELSIQP-GOTSBHOMSA-N	402.623	7.163	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccc(OC)c1	96914267	YXRNUYWHOXNJPZ-KHPPLWFESA-N	416.650	7.142	30	1	HKEF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587068594	BHRPXCXRNAQEBT-QPNMNJERSA-N	417.727	6.156	30	1	HKEF	
C=C(C)COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587798218	YRTYRHPOFHJNQV-YEJXKQKISA-N	420.322	5.175	30	1	HKEF	
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O	1857557195	RCLMMZLOWGATLM-CINROYNYSA-N	408.494	5.010	30	1	HKEF	
Cc1cccc(-c2cc(C)c(N=c3ccnc(Nc4ccc(C#N)cc4)[nH]3)c(C)c2)c1	1857632399	IZZVAMWPYNONCO-UHFFFAOYSA-N	405.505	5.850	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O	2356599007	JVBPQHSRTHJMLM-IXGXDNBZSA-N	416.646	5.705	30	1	HKEF	
C[C@]1(C=O)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1C[C@@H](O)[C@@]3(C)CC[C@@]12C3	2356616891	JSIUMOXFRCJZCE-WHCYNYOESA-N	424.581	5.185	30	1	HKEF	
CC(=Nc1cc(Cl)ccc1Cl)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356841981	MJWVLFSTBXASFX-UHFFFAOYSA-N	423.299	6.144	30	1	HKEF	
CCCCCCCCC(=O)O[C@@H](CO)[C@@H]1C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	34800415	VLRQZZIHXTUEJF-QVIJCIFESA-N	410.595	5.201	30	1	HKEF	
CCCCCCCCOc1ccc2c(c1)c1c(CC)c(C(=O)OCC)ncc1n2C	43279089	OUMVVUWFGSSWSV-UHFFFAOYSA-N	410.558	6.205	30	1	HKEF	
Cn1cc([C+](c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)c2ccccc21	64417259	DXHDPTIHCVGABM-UHFFFAOYSA-N	402.521	6.181	30	1	HKEF	
C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)c(Cl)c2)[C@H]1n1ccnc1	66100767	XJZKPDXQJWGEIC-DKBQIXTISA-N	402.281	5.133	30	1	HKEF	
CCCCCCCC/C=C\c1c(C)c(/C=C/CCCCCCCC)c(C)[n+]2c1CCC2	84672389	LOTZSYKJMYSNJV-JMALZQNKSA-N	424.737	9.065	30	1	HKEF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	87527555	QTJOSAPWTKBFKW-YDUFECBISA-N	418.599	5.259	30	1	HKEF	in-vitro
CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(C(F)(F)F)cc1	103184118	CLVKLTWCEWOCBD-FHSPBHNKSA-N	415.415	5.581	30	1	HKEF	
C[C@@H]1N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H](c2ccc(Br)cc2)[C@H]1C#N	104044692	JXDCNOOJZZUDON-UNEKCQOXSA-N	421.338	5.905	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O	204669004	IULLONOWHWWBGW-VXKIVPCSSA-N	408.626	7.937	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C	238747062	ODFZDCGIBPRSKS-CLZKWMEGSA-N	404.591	5.364	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@](C)(O)[C@@H](COC(C)=O)OC(=O)CC	238763300	SHEKHORFUYGUJK-PMJWCSBISA-N	422.606	5.201	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255219844	IMWBKGMKWXIXEQ-DUSTWDSMSA-N	410.686	7.721	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)CC	255287774	ZTJFINKUHDHOSM-YTMLAXEHSA-N	410.686	7.721	30	1	HKEF	
N#CCC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544564	FGTBJHZMLJUVIJ-OFNKIYASSA-N	405.837	5.206	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587726030	HKWHIJZPTFNIGM-QAJFTPDKSA-N	405.286	5.055	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)c(Cl)c1	587875632	YSRBEOZWMKGCFS-UHFFFAOYSA-N	401.120	5.205	30	1	HKEF	
CCCCO[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885345	ZGCINERHCBXINC-QGZVFWFLSA-N	418.364	5.582	30	1	HKEF	
CCCc1nnc(-c2ccc3cc(C#Cc4cc(Cl)ccc4OC)ccc3c2)o1	587907231	HPPXMWUGFKWXCT-UHFFFAOYSA-N	402.881	5.904	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CC=O)[C@H]([C@]3(C)CC[C@H](O)CC3=O)CC[C@]12C	606511438	YAKOGNWFSAFQBB-KIDJUISPSA-N	418.662	6.217	30	1	HKEF	biogenic
Cc1nc(-c2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)no1	963188933	BLHCLDQSNIGDQR-DQEYMECFSA-N	406.489	5.257	30	1	HKEF	
C#CCOc1ccccc1-c1cc(-c2ccccc2OCC#C)nc(-c2ccccc2)n1	1857601285	UHLFZHTXLHZRAT-UHFFFAOYSA-N	416.480	5.502	30	1	HKEF	
O[C@H](c1ccncc1)[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1	2178320147	LETPLKFNEYLTIB-GXVAFYOSSA-N	412.946	5.550	30	1	HKEF	
C=C[C@@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)CCC=C(C)C	2356425205	JCWJDRJIYCBBNM-GGXMVOPNSA-N	410.730	10.317	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13741080	MSACRDQFQDDJGO-AULVAYGLSA-N	406.010	5.616	30	1	HKEF	
COc1ccc2c(O)c([C@@H](C)/C(C)=C/CC/C(C)=C\C(=O)CC(C)C)c(=O)oc2c1	14636254	YUOBFBRWMUVHBF-JRMRRAFRSA-N	412.526	5.899	30	1	HKEF	
N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl	14945470	CHSYFROROHNFRZ-OWOJBTEDSA-N	417.299	6.722	30	1	HKEF	
Cc1[nH]c2ccccc2c1C(CCCCCC(=O)NO)c1c(C)[nH]c2ccccc12	43118307	JICCINJNGOHSLV-UHFFFAOYSA-N	403.526	5.854	30	1	HKEF	
O=C(O)C[C@@H]1/C(=N/c2ccccc2)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1	169691259	LMANCJQOTPLHDH-YSRHUBJLSA-N	418.880	5.292	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC([Si](C)(C)c1ccccc1)=C2c1ccccc1	170178817	OAJGZGYPDVPEPP-VIZCGCQYSA-N	420.672	7.499	30	1	HKEF	
CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@@H](C)C(=O)C[C@]2(C)C1	238760665	YEERJENQPQFGOH-YRLXDCGBSA-N	418.577	6.342	30	1	HKEF	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3C4=C(CC[C@H]32)[C@@](C)(C#Cc2ccccc2)CC4)C1	504680005	FCVNCXQMMCVJBR-XWGHSGDMSA-N	416.605	6.693	30	1	HKEF	biogenic
C#CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br	587505082	UIEDGZCBCWXFJM-OAQYLSRUSA-N	411.295	5.046	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ccc(F)c(F)c1	587626900	YMSRDNGLUGYUHU-UHFFFAOYSA-N	422.275	6.044	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)O	587920264	BRCBLUWEKAFNOY-UHFFFAOYSA-N	404.274	5.224	30	1	HKEF	
COc1ccc2c(c1OC)[C@@](c1ccc(C#N)cc1)(c1ccccc1C)N(C)[C@@H](C)C2	962564675	HFUJXQZWQHSYLR-UZTOHYMASA-N	412.533	5.052	30	1	HKEF	
CCCCC[C@@]1(CCC(=O)OCC)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963209407	WQNQELIGHRXDLC-AHKZPQOWSA-N	418.581	5.928	30	1	HKEF	
CCCCCCCCCC(=O)OCC=C(C)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O	2356566147	WMOKHWUQKBOOIB-OFVILXPXSA-N	420.590	5.108	30	1	HKEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3c(Cl)cccc32)=C(O)C1	828109	WDAKIPPAXOYKBM-SFHVURJKSA-N	400.902	5.660	30	1	HKEF	
COc1ccc([C@@](C#N)(CCCN(C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC	13556927	CZRDCLXUOGCSMH-HJNUHAGSSA-N	424.629	5.802	30	1	HKEF	
CCCCCCCCNC(=O)Cc1ccc(OCc2ccccc2)c2c1OCCO2	43273775	AQDJZPFXGCIARJ-UHFFFAOYSA-N	411.542	5.056	30	1	HKEF	
[N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1N=[N+]=[N-]	84688830	WZDNHQNARAEMKS-UHFFFAOYSA-N	420.458	5.881	30	1	HKEF	
CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccccc1	103245868	DXRQZUHPJZHMKP-HHHXNRCGSA-N	414.524	5.426	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	103520846	ZNLBITWIKPIRIA-KJHJVXMBSA-N	401.506	5.971	30	1	HKEF	
CCOC(=O)[C@H](/C=N/c1ccccc1Cl)c1ccc(OCc2ccccc2)cc1	169724986	FAVGXXBBILGNIC-QZLJHNFXSA-N	407.897	5.968	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(SCc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253637499	GCQDIOXKRNEKFF-VOMGOHKESA-N	408.607	6.349	30	1	HKEF	
N#C[C@@H](F)[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507717	OAPBZOJWFKUIBP-CTNGQTDRSA-N	403.375	5.307	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2cccc(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587732992	PGTJCTVMEHKNPW-RDXCRGQUSA-N	405.286	5.055	30	1	HKEF	
CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)NC1CCCCC1	587903576	KDBOAIYGMOWAEG-UHFFFAOYSA-N	411.929	5.210	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(-c2ccc(F)cc2)n[nH]c1-c1ccc(F)cc1	587916375	IULXQQURAXVMLA-UHFFFAOYSA-N	420.846	6.084	30	1	HKEF	
COc1nc(-c2cc3ccccc3o2)cc(-c2ccc(Br)cc2)c1C#N	653719874	BCQZIBLXYLNKKJ-UHFFFAOYSA-N	405.251	5.805	30	1	HKEF	
C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963190386	NHRMXAWVQCLEEK-FPDDQMOCSA-N	417.553	5.034	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2cccc(OC)c21	1772573903	QWAOFOFDDJNQQY-UHFFFAOYSA-N	422.657	7.069	30	1	HKEF	
COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@H](C)C4)cc12	1857606109	BXMBAARDPRZROY-DMZKTXOQSA-N	418.884	5.073	30	1	HKEF	
CCCCCCCCCCCCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1	1857748711	ZGJMWZSVICSRRE-UHFFFAOYSA-N	415.622	7.297	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C=O)[C@@H]1CC3	2356732312	MHYWFGFPMGLYBL-GBWLAVQLSA-N	414.674	6.958	30	1	HKEF	
N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1	13802052	CKLCGGQKUDEKPA-QHCPKHFHSA-N	418.968	5.864	30	1	HKEF	
C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1	13862297	DZIVFTSZIVQCKX-OFVILXPXSA-N	405.586	5.203	30	1	HKEF	
Cc1ccc2[nH]cc(C(CCCCCC(=O)NO)c3c[nH]c4ccc(C)cc34)c2c1	43017134	OGZQMWDPHWVYAK-UHFFFAOYSA-N	403.526	5.854	30	1	HKEF	
C#CCNCc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)s2)cc1	45194610	ADQYMAGBBYZKBU-UHFFFAOYSA-N	411.452	5.700	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCC=C(C)C	85771827	JCWJDRJIYCBBNM-OGKJOVLOSA-N	410.730	10.317	30	1	HKEF	
CCCCCCCCCCCC[C@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526781	SBZRYVHFDBTKQS-FIPFOOKPSA-N	410.642	7.990	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587771585	MOYZEQHUFRZYKQ-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)c(Cl)c1	587894493	MGJZRTSNLNNTND-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
COc1ccc(/C=C/C(C)=N/Nc2nc(-c3cc(F)ccc3O)cs2)cc1OC	1857555369	JJBSYRKZLPCARG-NIXQPKGPSA-N	413.474	5.173	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@@H](C)C[C@H](C)CC	2356608573	BXCKGCSPEZRDSF-UODIDJSMSA-N	410.727	9.109	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O	2356612118	USXATQMTHNMKFR-ZWWKXPMRSA-N	402.575	5.630	30	1	HKEF	
Cc1ccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)cc1	13559184	ZNTACQUWCXYLEF-HHHXNRCGSA-N	418.500	5.445	30	1	HKEF	
O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1	13644504	XHEJGOZBLJQDOZ-QQDOKKFESA-N	420.852	5.609	30	1	HKEF	
N#C[C@@H](CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)[C@@H](O)c1ccccc1	40566956	IZFFPTDXHXKHAO-REWPJTCUSA-N	419.912	5.247	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	45253108	IPPZVZVGMFJYAJ-XMHGGMMESA-N	400.481	7.028	30	1	HKEF	
CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C	72102357	XSTSSMBFAYNMEX-UHFFFAOYSA-N	405.498	5.123	30	1	HKEF	
Clc1ccc(Oc2ccc(/C=N\Nc3nc4ccccc4s3)cc2)c(Cl)c1	73224954	HHXIEWAXAWBXIN-FMCGGJTJSA-N	414.317	6.841	30	1	HKEF	
CCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2	84634838	XBPONGZKMZQKBB-UHFFFAOYSA-N	420.529	5.437	30	1	HKEF	
C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	135624886	BALNAVKTUKBYSD-SWIWIEOMSA-N	424.713	7.967	30	1	HKEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cn(Cc2ccccc2)c2ccccc12	140149543	CNIAUYCZKVMECC-UNZYHPAISA-N	421.496	5.650	30	1	HKEF	
C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@H](CCCCCCCC)[C@]4(C)CC[C@H]32)OC1=O	195287844	HGNUUNGSZFJGMX-AYVOWEHUSA-N	400.647	7.468	30	1	HKEF	
Cc1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Cl	587886978	YCCKCFYLWYDZHK-UHFFFAOYSA-N	417.723	5.214	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(N)c(N)cc2[nH]1	587965772	XHGPQTYRXHZUMR-NDIHOMSCSA-N	422.617	5.664	30	1	HKEF	
O=C1C(c2ccc(Br)cc2)=C2Sc3cccnc3N[C@@H]2c2ccccc21	1857636229	SKEOYMUYHYMFMS-GOSISDBHSA-N	421.319	5.711	30	1	HKEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(O)=C1C(=O)[C@H]([C@H](C)CC)N(C)C1=O	2356733655	MGZPBOOSKMHNIE-BICNUUGESA-N	413.602	5.465	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12	2356774124	RCQBVCISWCRYBO-WPNOQWMHSA-N	410.686	7.843	30	1	HKEF	
CC/N=C1\S/C(=C/c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1CC	198310246	ULGYLIIHFCGDFU-HPGAWOKTSA-N	405.926	5.199	30	3	HKEF	
CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCNCC2)CC1	38153845	ZWIPVMXBYYUQDB-UHFFFAOYSA-N	420.726	7.096	30	1	HKEF	
C=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CCC=C(C)C	85597481	FJYZTSTYDFHWJY-IKTDICJESA-N	424.757	10.563	30	1	HKEF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cccc(C#N)c2[nH]1	587087305	NXXHYLDPRCUXGN-MDZDMXLPSA-N	408.292	5.465	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1cccc(C(F)(F)F)c1)([C@@H](F)C#N)CC2=O	587464599	UHLGANIFJOMBIR-ICSRJNTNSA-N	407.363	5.086	30	1	HKEF	
CCO[C@@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885107	WCXLKRNLMABYHC-NRFANRHFSA-N	404.337	5.191	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(N(c2ccccc2)c2ccccc2)c1	587905071	JZGLIGBOLFKVFK-UHFFFAOYSA-N	409.916	7.218	30	1	HKEF	
CCCCCCCC[C@@]1(CCC)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962648885	YQBSCZPATPDWFO-PXJZQJOASA-N	418.669	7.180	30	1	HKEF	
O=C(/C=C/c1cccc(OCCCN2CCc3ccccc3C2)c1)c1ccccc1O	1857611792	GJDWSSJPOCLEEE-BUHFOSPRSA-N	413.517	5.116	30	1	HKEF	
O[C@@H](c1ccncc1)[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1	2178320148	LETPLKFNEYLTIB-KFKOUXENSA-N	412.946	5.550	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC=C2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)CC	2356590018	BGVRLHTZYLTSAD-IYNMCDETSA-N	406.654	7.561	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2CC(=O)C(CO)=C[C@@]21C	2356802526	SIYQKRIMGYNHRL-BZASHLIUSA-N	416.602	5.085	30	1	HKEF	
COC[C@H](C)/N=C/N1CCc2ccccc2C1(Cc1ccccc1)Cc1ccccc1	1629123	SMCUCTRIHYCKIK-GOBFDFINSA-N	412.577	5.289	30	1	HKEF	
C=CCCC/C=C(/C)[C@H](OCc1ccc(OC)cc1)[C@@H](CC/C=C(\C)C(N)=O)OC	7992412	YWGOIDINQSMEMC-SHVIUGHASA-N	415.574	5.110	30	1	HKEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@H]1O	14697259	MXGMZMKTWCNKRS-AOMKIAJQSA-N	406.478	5.087	30	1	HKEF	biogenic
CCCCCCC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O	27878565	UZEWWJQTFIVUHF-MMUXUBNZSA-N	414.586	5.929	30	1	HKEF	
CCCCCCCCCCN1C(=O)N[C@H](c2ccccc2)C(C(=O)OCC)=C1C	43014316	CPILSWHIVZRSKA-JOCHJYFZSA-N	400.563	5.731	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2ccccc2[nH]c1=O	84619366	IYXYMFCEPVXBRJ-UHFFFAOYSA-N	405.866	5.034	30	1	HKEF	
CC(C)CCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC=C3[C@H]2CCCC3(C)C)C1=O	102034676	PCPNXIVFZOIXJX-ADLZZSLISA-N	413.602	5.659	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccc(C)c4ccccc34)cc2=O)C(CC)(CC)C1=O	102808325	XFRIKLVBNSDAIW-UHFFFAOYSA-N	402.490	6.088	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118937314	HYALICAWDSDCPS-QCIGOESGSA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
N#C[C@H](NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccc1	143989600	RYCWIVVTYQPUGA-QFIPXVFZSA-N	421.460	5.007	30	1	HKEF	
CC[C@H](C)O[C@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](OC(=O)[C@H](C)CC)[C@]3(C)[C@@H]1C	238748425	AJLQIFIQMFWIEX-ZCJQIXSASA-N	404.547	5.142	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(N3CCCCC3)n2)cc1	587920505	GEOJKGMNJZSWSD-UHFFFAOYSA-N	408.954	5.862	30	1	HKEF	
CC1=C(C/C=C(\C)CC/C=C(\C)Cc2ccc(C)c(C)c2)C(=O)c2ccccc2C1=O	1772584760	MGLBBAOFEMIHQS-ILPSFSICSA-N	412.573	7.305	30	1	HKEF	
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC[C@]34C)[C@@H]2[C@@H]1C	2356287666	NEJZXMULGPWWNN-LKZNVMDESA-N	424.713	8.233	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@](C)(O)O1	2356470380	YOBDLCSLLGWPFE-UCOWVFGFSA-N	402.575	5.685	30	1	HKEF	
CC=CCCCCCCCCCCCCCCCCC=CCCCCCCCC	2356806250	VQBQJGFERJLOTG-UHFFFAOYSA-N	404.767	11.111	30	1	HKEF	
Cc1ccnc(/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)c1	4794436	YOBUPGYTSUIAFH-GOTSBHOMSA-N	410.477	5.070	30	1	HKEF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(C#N)cc1F)C(F)(F)F	28862539	ARAFJNZXJVLHDR-FQEVSTJZSA-N	413.386	5.049	30	1	HKEF	
CCCCCCCCCCCC(=O)Nc1cn(-c2ccccc2)nc1-c1ccccc1	49783853	IRFFYKLEZMTNDZ-UHFFFAOYSA-N	417.597	7.399	30	1	HKEF	
CC(C)=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC=C(C)C)cc2)cc1	103267839	BINYENXZFSWDFX-YDWXAUTNSA-N	402.534	6.672	30	1	HKEF	
COc1cc(/C=N/Nc2nccs2)ccc1OC(=O)c1ccc(Cl)cc1Cl	103745436	SSKFOHRKHNNUSS-LSHDLFTRSA-N	422.293	5.124	30	1	HKEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	238776395	NVPKTQMHKYNPJW-ZAWUKCBVSA-N	400.559	5.550	30	1	HKEF	
FC(F)(F)Oc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Cl	586901056	ILGLDWOLLKWFJW-UHFFFAOYSA-N	402.759	5.775	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC#N)(c2ccc(Cl)cc2)N1	587697548	GXLHYZNOJKFNSU-CWTRNNRKSA-N	407.714	5.323	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#Cc3ccccc3)cc2)N1	587822011	ZFACPOZXVGFOBI-UPCLLVRISA-N	420.325	5.612	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](CC)C(C)C	2356463922	RMDJVOZETBHEAR-DEVKDPKBSA-N	412.702	8.255	30	1	HKEF	
C=C(C)[C@H]1CCC(=CCCC(C)=CCCC(C)=CCC2=CC(=O)C=C(C)C2=O)C(=O)O1	2356657005	QLPPFXAWHWHPOA-RUZDIDTESA-N	422.565	6.062	30	1	HKEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OC3=CC(=O)C(O)=C(Br)C3=C[C@@H]12	14683898	FKTOXMANUPYESX-IMAQQZIHSA-N	407.348	5.575	30	1	HKEF	biogenic
CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1[C@@]3(C)CCC(=O)C(C)=C3CC[C@]12C	27191399	YLJJQUURDWJQKX-UIOOFZCWSA-N	422.521	5.065	30	1	HKEF	
C=CCN(CC=C)c1ccc2c(c1)C[C@](CCN(C)C)(c1ccc(Cl)cc1)OC2=O	53243598	BSOKPRGJBITMRD-RUZDIDTESA-N	424.972	5.079	30	1	HKEF	
CCCCCCC/C=C/CCC/C=C/CCC[C@@H](O)CCCCCCCCCC	86050684	OPWUCEKCDAHVRN-LSPYFADNSA-N	406.739	9.692	30	1	HKEF	
COc1c(Br)cc(/C(CSc2ccccc2)=N/O)cc1C(C)(C)C	95576278	ATWKSGGPIZQIIY-HEHNFIMWSA-N	408.361	5.726	30	1	HKEF	
COc1cccc(/C=C/C(=O)c2cccc(CN3CCC(c4ccccc4)CC3)c2)c1	96905766	BCPFCYYEQOXNLL-BUHFOSPRSA-N	411.545	5.971	30	1	HKEF	
CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](CC)(CC)CC	96933719	NGTRHCRWOBRYMC-UHFFFAOYSA-N	419.740	5.826	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587228170	KDNJBPSJLCHDSL-UHFFFAOYSA-N	405.542	5.203	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cc(C=O)ccc12	587911549	VJRBDDULPZGAAQ-UHFFFAOYSA-N	409.869	5.299	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(OC(F)(F)F)c1	587915011	QFGRHWHFZFQYRQ-UHFFFAOYSA-N	405.597	5.410	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@H](C#CC=CCCCCCCC=CBr)O1	2356467713	ATHZZRJFORDQAQ-VQTJNVASSA-N	411.380	5.686	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@H]2CCC(CO)=CC1	2356673301	FUGMARDYCOVINL-OPBMBUAESA-N	402.575	5.433	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C(C)=C(O)C3=O)[C@@]1(C)CCC[C@@H]1C	2356715808	SDASYXVYHKEEBW-GOUOMZSGSA-N	424.537	5.805	30	1	HKEF	
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccccc1F	26748727	HSMVEPGRUPIKTK-UHFFFAOYSA-N	417.284	5.301	30	1	HKEF	
CCCCSC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)=CC1=O	49793809	GUALCSGBYKIGMP-CMRTURKBSA-N	400.628	6.671	30	1	HKEF	
OC(/C=C\c1ccc(Cl)c(Cl)c1)=N\C1CCN(CCc2ccccc2)CC1	64287050	CZGUJCKXPGCSAS-CLFYSBASSA-N	403.353	5.670	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C	66079277	SRZGQWOHBSWCAT-RIZYFFEQSA-N	424.713	8.399	30	1	HKEF	in-vitro
CCOC(=O)N[C@H]1CCc2ccc(C#N)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1	88260548	OAERTTLQWFCLCB-XLIONFOSSA-N	403.309	5.252	30	1	HKEF	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc(OC)cc1	103169017	FPKSKDXGGMQRIV-DYESRHJHSA-N	419.304	5.321	30	1	HKEF	
CS(=O)(=O)O[C@@H]1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1	103247413	WJCRFDMJISZXHA-RWDCKZERSA-N	415.530	5.072	30	1	HKEF	
COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)C)cc1	104081809	AEKZPBZNMOTMSV-KEPZKYLNSA-N	411.542	5.444	30	1	HKEF	
C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O	169342382	RIXLTYIHFJVDGY-MRFBVKMPSA-N	404.547	5.058	30	1	HKEF	
O=C(OC[C@H]1CC#CC=CC#CCC1)c1cc2c3ccccc3c3ccccc3c2[nH]1	299805844	OPTMBWJYLZGWLC-FQEVSTJZSA-N	403.481	5.994	30	1	HKEF	
C[C@@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129326	ICYQBXDDNZFIFZ-REOHCLBHSA-N	418.675	5.454	30	1	HKEF	
CCOc1ccc(-c2cc(OCC)ncc2C#Cc2cc(Cl)ccc2OC)cn1	587908519	ZCWAQRKAAVTYKB-UHFFFAOYSA-N	408.885	5.003	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C)nc2[nH]1	587965850	YYAAUVNJROJAOI-UONDXLLPSA-N	407.602	6.203	30	1	HKEF	
Cc1cccc2c3c([nH]c12)[C@]1(CC3)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188483	JUJSXRHSYVRTHB-LSYYVWMOSA-N	403.529	5.789	30	1	HKEF	
COc1cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc2ccccc12	963201990	HFOQWBQCRXLLSB-IAPPQJPRSA-N	404.513	6.061	30	1	HKEF	
COc1ccc(/C=C2\C[C@H]3C[C@@H](\C2=N\NC(=S)Nc2ccccc2)C3(C)C)cc1	1772586012	KQGDRINMVYRKSO-RIRBOTRRSA-N	405.567	5.487	30	1	HKEF	
C=C(C)[C@@H](CCC(C)(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccccc1O)CC2=O	2356659896	XRRUPXVQRAGVCV-QMHKHESXSA-N	424.537	6.071	30	1	HKEF	
CCCCN(CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)CCCC	13825113	COTGZPSOROBFKK-HHHXNRCGSA-N	411.630	5.709	30	1	HKEF	
CCCCN(Cc1ccccc1)/C(=N/C#N)N(Cc1ccccc1)Cc1ccccc1	17217509	ZLNJXNLUGQZBNS-OHYPFYFLSA-N	410.565	5.828	30	1	HKEF	
Cc1ccc(SC2=C3CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CCC2=O)cc1	27656000	JLEXTQOAGDZHGF-NRUSOEPOSA-N	408.607	6.516	30	1	HKEF	
CCC[C@H]1C(C(=O)SCC)=C(C)NC(c2cccc(Cl)c2)=C1C(=O)OCC	40835139	MVYPQGFTSZIQOS-INIZCTEOSA-N	407.963	5.187	30	1	HKEF	
CCC(CC)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1	66078376	FASDJRWMPFWFNW-UHFFFAOYSA-N	410.561	5.987	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCC	85831534	QKRAILWBHKPTOP-SANMLTNESA-N	410.727	8.929	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCCCC	85831540	YFSISXAKEZHDMI-SANMLTNESA-N	410.727	8.929	30	1	HKEF	endogenous,in-man
CCC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@@H]2c1ccc(-c2ccccc2)cc1	95578648	SELHMJJKAWZPBV-BVZFJXPGSA-N	415.533	5.521	30	1	HKEF	
CCOc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2	96940414	ZUSXSCIYKPGSEZ-RVDMUPIBSA-N	405.538	6.012	30	1	HKEF	
Cc1ccccc1/N=C1/N=N[C@@]2(CCCCCCCCCCC(=O)NCCC2)S1	103213998	RTKYFTVCUAUDJB-IDSLFWRKSA-N	414.619	6.689	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C3/C[C@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@H](C)CC[C@@]12C	103292423	DQENVRIDXFEYAZ-VSSRAVRASA-N	404.547	5.300	30	1	HKEF	
C/C=C(\C)C(=O)c1c(OC)c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@H]1[C@H]2C1(C)C	154741783	XUJFXYZEIQQTRC-MGISIVMJSA-N	416.473	5.502	30	1	HKEF	
C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2C[C@@](C)(C=O)[C@@H]1C[C@@H](O)c1ccoc1	197243999	GQTGVPWUZYKHAV-XQLIIZMISA-N	400.559	5.356	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](CC)C(C)C	261498114	RMDJVOZETBHEAR-BNVVRRSWSA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@@H]3CC[C@]21C)CC7	587216289	YWUYHDBTGHGRIB-IXMZJBIGSA-N	423.600	5.880	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccccc2C#N)N1	587728413	AJWDRISVEHCXCQ-WNSKOXEYSA-N	421.313	5.286	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1csc2c(Cl)cccc12	587898731	LUXRCXLMTGCZTI-UHFFFAOYSA-N	422.764	5.766	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@](CCCCCC#N)(c1cccc(F)c1)NCC3	963062935	YFUIBDYCXXJOMJ-VWLOTQADSA-N	403.501	5.246	30	1	HKEF	
N#CCCC[S@@](=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N	1772644606	NKABCRZZRGTSIZ-MUUNZHRXSA-N	423.588	5.685	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(-c5ccc(OC)cc5)cc4[C@H]3CC[C@@]21C	1857641926	WUNRCRRAPBQORR-WRHIHAPESA-N	402.534	5.288	30	1	HKEF	
CC[C@@H](C)C=C(C)C=CC=CC=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356389480	WCQOVQCOVLYQSA-QGZVFWFLSA-N	405.494	5.709	30	1	HKEF	
CCCCCCC=CCCCCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@@H](C)O	2356546643	ORWVNZHLYFZXBY-QLBJFCOMSA-N	402.619	6.794	30	1	HKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356760241	RCFOMLRYMGHTOF-SLLISEIWSA-N	400.559	5.081	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	34951112	IMWBKGMKWXIXEQ-INYURWPISA-N	410.686	7.721	30	1	HKEF	
COc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(OC)cc3)N2)cc1	43120657	PSECTNAHFWAORJ-WMPKNSHKSA-N	416.521	5.442	30	1	HKEF	
CCCCCCCCCCCCCCCCSC[C@@H](COC)C[N+](C)(C)C	43226696	MEYAOQWUKCGTOJ-XMMPIXPASA-N	402.753	7.170	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccsc2)/C1=C(\O)OC(C)C	103875502	RKPKTXJONDJIPT-DJFRZAPWSA-N	413.564	5.963	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@H](C)C(C)=O	113800898	USIUQTWXNFDIOS-IZLXSDGUSA-N	422.782	10.450	30	1	HKEF	
CC(=O)[C@@]12O[C@H](c3ccco3)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253636386	KFWQVULWJVNYFA-KVITXDDDSA-N	424.537	5.163	30	1	HKEF	
Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1	253986502	KKUVBNDJMHSUHC-UHFFFAOYSA-N	404.470	6.236	30	1	HKEF	
CCCCCCCCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587479383	IFVZVLDSKAJNFE-RUZDIDTESA-N	410.554	6.791	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587789313	CAQAMISJDYQNEK-PSLXWICFSA-N	424.313	5.377	30	1	HKEF	
Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccc(Cl)c1	1857619469	LVZWODXAUNHLHX-SRZZPIQSSA-N	411.943	5.201	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(=NN1C[C@@H]1c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	2356328874	KJXKKLULKXRYNU-UDMOPASNSA-N	414.593	7.012	30	1	HKEF	
C=C[C@@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)CCCC(C)C	2356504702	BNYPZWFLESHHNE-GGXMVOPNSA-N	412.746	10.397	30	1	HKEF	
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356515839	CJYZRMYXYMXOKS-JXXCHRIHSA-N	416.602	5.371	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]12C	2356583291	PPLBCBXZJWOHPU-KQIYSPLUSA-N	412.702	7.945	30	1	HKEF	
O=S(=O)(NC1CCCCCC1)c1cc(/C(O)=N/c2ccccc2Cl)ccc1F	3022020	LIAHCHPQEWQRCL-UHFFFAOYSA-N	424.925	5.117	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@H](C)CCCCC#N)CC[C@@]21C	13862222	HBOGBIAZEPOTOR-VBFGBPRFSA-N	417.678	7.702	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](C)COC(C)=O	42851132	BWYMSFLJEASKMU-SECBRAMXSA-N	423.682	7.262	30	1	HKEF	
N#Cc1cccc(C(=O)Nc2cccc(-c3ccc(C(=O)Nc4cccnc4)cc3)c2)c1	45210972	QUINJRYJOVSNQS-UHFFFAOYSA-N	418.456	5.125	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC[C@H](C)C[C@@H](C)/C=C(\C)C(=O)O	85972814	KPNSOKYZIINHDY-JWPDRBLGSA-N	406.695	9.107	30	1	HKEF	
CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	136544718	SKQHGVYVWIKEKJ-YLNCNTMDSA-N	417.590	5.761	30	1	HKEF	
CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1	299824056	DVXLONVAZYJZKC-OBGWFSINSA-N	422.532	5.677	30	1	HKEF	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2[C@H]3C[C@@H]([C@@H]4C=CC[C@H]43)[C@@]12N1CCCC1	299849344	JZJNHIBCXFFAPN-JUJJZMRWSA-N	407.557	5.473	30	1	HKEF	
CCCCCCCc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1	587099556	MLWRZXLKHZOGMS-UHFFFAOYSA-N	419.568	7.935	30	1	HKEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)CC5	587214664	CUHNCGLLIZUDHY-KZTKDBSDSA-N	411.545	5.058	30	1	HKEF	
N#CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510016	VRHRJXQUPJRFFQ-NRFANRHFSA-N	403.375	5.498	30	1	HKEF	
Fc1ccc(-c2c(-c3ccccc3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1	587626779	XHLUJEGKHAGMHG-UHFFFAOYSA-N	423.331	7.679	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21	587726029	HKWHIJZPTFNIGM-MRRFBWAASA-N	405.286	5.055	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)c(F)c1Cl	587917415	IQTSFELXGCPCHY-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
CCCCCCCCCCCCOc1cc(OC)c(Br)cc1C(C)=O	1772574689	MQOSPDDJNHPKRW-UHFFFAOYSA-N	413.396	6.960	30	1	HKEF	
O=C(/C=C/c1cccc(Br)c1O)c1cc2ccc(Br)cc2[nH]1	1772600996	ZYDIXRJVIUIIOI-FNORWQNLSA-N	421.088	5.295	30	1	HKEF	
C=C(C)[C@H]1CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(N)=O)[C@@]1(C)CCC(N)=O	1772643929	HSJNFOZSCHDYBP-CCVCTLJFSA-N	416.650	5.205	30	1	HKEF	
CCN(CC)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1	1857766525	GGWONWDLXWAMAR-ZBJSNUHESA-N	407.554	5.626	30	1	HKEF	
CC[C@H](C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356462731	CERBNCOOEAIBFQ-XSSLUSGWSA-N	410.686	7.248	30	1	HKEF	
CCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1	2356532398	XMHXYEHEFCWYMP-UHFFFAOYSA-N	418.618	7.526	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@](C)(O)C(=O)C[C@@]3(C)CC[C@@]12C	2356552185	HUGSDBQSSIZJPG-DRNIJNIMSA-N	422.565	5.147	30	1	HKEF	
CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356603707	MHRFLGDBPPPYBG-TXWOIZKQSA-N	408.670	7.785	30	1	HKEF	
CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356786433	ARJDLUBVKZUQAV-ITFWOXJCSA-N	422.653	6.942	30	1	HKEF	
O=C(O)CCCCO/N=C(/C1CCCCC1)[C@@H](Cc1cccc(F)c1)n1ccnc1	13738915	PAMPZFDGHIGNHW-IHNLPELVSA-N	415.509	5.014	30	1	HKEF	
C=C(C)[C@H]1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2[C@@H]1O	15151820	UAGOXGIYOPSKFF-WAIKUNEKSA-N	406.478	5.087	30	1	HKEF	biogenic
CCCCCCCCC(=O)O[C@@H](CO)[C@H]1C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	34800416	VLRQZZIHXTUEJF-RIRLJXDHSA-N	410.595	5.201	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@H]1OC[C@@H](COP(=O)(O)O)O1	43504290	JYSJPJHSNZETKQ-FUCIWNSQSA-N	420.527	5.875	30	1	HKEF	
CCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1	49777303	AIVBFSCUCOVJLB-UHFFFAOYSA-N	423.509	5.337	30	1	HKEF	
CCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1	85630119	BLFRQMLUMMIKGD-PRSVDJLGSA-N	418.533	6.292	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCC[C@H](O)[C@H](O)CCCCCC	85831502	UILDIKJMYPEKTM-SXOMAYOGSA-N	412.743	8.720	30	1	HKEF	
CCCCCCCCCSc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1	98081926	QRCUSVPWCOLDTL-QFIPXVFZSA-N	417.565	7.326	30	1	HKEF	
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cccc(Oc3ccccc3)c2)cc1O	140030187	QYYRPTRNPWXYKD-IFQMDVHZSA-N	414.457	5.448	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	257397242	CMQUSRGUOMCHOZ-XSSLUSGWSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CCCCCCC/C=C/Cc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587366483	ULDSTJJOWZTPGE-MDZDMXLPSA-N	413.561	8.116	30	1	HKEF	
C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC	587458873	FXWARRGDDRGVCA-IBGZPJMESA-N	402.874	5.278	30	1	HKEF	
Brc1ccccc1C(=NNc1cccc2ccccc12)c1ccccc1	2356319156	IBBAKVPBGQNATR-UHFFFAOYSA-N	401.307	6.467	30	1	HKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)OCC)[C@H]3C(C)(C)CCC[C@@]32C)O1	2356418298	FILGVOQOQVKXAJ-LRARRPPGSA-N	420.590	5.218	30	1	HKEF	
CC(=O)OC=C[C@](C=O)(CCC=C(C)CC[C@H]1C(C)=CCCC1(C)C)OC(C)=O	2356569206	SDLYAELWRGGZKJ-UPVQGACJSA-N	404.547	5.453	30	1	HKEF	
C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)C(=C)C	14711674	CBIZXZGHIBJYRA-CMJOXMDJSA-N	424.493	5.307	30	1	HKEF	biogenic,in-vitro
CC(=O)C[C@H]1[C@]2(C)CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC=C3[C@@]2(C)CC[C@@]1(C)C=O	34517996	UZLRIJBWQKBEHG-UOJUTNHLSA-N	422.565	5.601	30	1	HKEF	biogenic
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](F)C(C)(C)O	38791716	QNXAFTJRYUGRPP-XRWYNYHCSA-N	418.637	6.682	30	1	HKEF	
CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21	43799831	OGWVDDMVJFIRKE-UHFFFAOYSA-N	403.566	6.243	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O	59299120	SEVRYJMBCDYSHN-RUZDIDTESA-N	412.699	8.424	30	1	HKEF	in-vitro
CCCCCCCCCCCCOc1ccccc1[C@]1(O)NC(=O)c2cnccc21	73169245	AGYBMBFXBIXTJT-VWLOTQADSA-N	410.558	5.318	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1	95572471	GPGWSJNBTROZBS-QFIPXVFZSA-N	400.474	5.523	30	1	HKEF	
C[N+]1(Cc2ccccc2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	101504999	ZSWGXUNSYOUQRE-CSCMRWFXSA-N	421.608	6.474	30	1	HKEF	
COc1ccccc1SC(=N)[C@@H](C#N)c1cccc([C@@H](O)c2ccc(C#N)cc2)c1	169718070	PTFIRVAZQPJLIP-REWPJTCUSA-N	413.502	5.025	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257560046	UXZUVQIJAAGGNS-WKIWMOLFSA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
CCCCCCCCOC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587106289	KTBBECINYJBOBM-UHFFFAOYSA-N	401.506	5.892	30	1	HKEF	
CCCCCCCc1nc2cccc3c2c(c1CCCCCC)-c1ccccc1C3=O	587208153	ZZWPEZINFHEZMI-UHFFFAOYSA-N	413.605	8.082	30	1	HKEF	
COCc1c(Cc2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626571	UMHRXRHZCWVLGJ-UHFFFAOYSA-N	405.313	6.082	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3ccccc3c2c1	587886964	XKLZCYXFYFLHIH-UHFFFAOYSA-N	407.300	5.338	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(Br)cccc1Br	587901595	JYSWKGMTIJXFED-UHFFFAOYSA-N	400.497	5.273	30	1	HKEF	
Cc1ccc(C#Cc2sc3c(c2C(=O)c2ccc([N+](=O)[O-])cc2)CCCC3)cc1	1772594016	BFUJCQRRHCPZAC-UHFFFAOYSA-N	401.487	5.474	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@H]2OC(=O)C=C2CO)CO)CCC[C@H]1C	2356785611	AKPUIYQAIITXDZ-QFZRFWILSA-N	402.575	5.029	30	1	HKEF	
CC[C@@H](C1=C(O)O[C@@](c2ccccc2)(C2CCCCC2)CC1=O)c1cccc(O)c1	6424514	VTNWGHXPFKYCNY-GJZUVCINSA-N	406.522	6.121	30	1	HKEF	
N#Cc1cnc2ccc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1	28827286	LYYQDXKWEMYMSX-UHFFFAOYSA-N	403.848	5.650	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCC	62233920	LPRICKRYSNFONS-HTXNQAPBSA-N	406.783	11.335	30	1	HKEF	in-vitro
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@H](C)C[C@@H]4[C@]3(C)CC[C@@]21C	69482515	WSTYNZDAOAEEKG-HKEHARRLSA-N	420.593	6.422	30	1	HKEF	biogenic,in-vitro
CCCCCCCC/C=C/CCCCCCCC1=C(C)C(=O)c2ccccc2C1=O	95594948	UALRKVYVXGXZBM-ZHACJKMWSA-N	408.626	8.420	30	1	HKEF	
COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)C)cc1	104081814	AEKZPBZNMOTMSV-JDSGXEOOSA-N	411.542	5.444	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	135671446	VQIMWWKEEWJICR-VKIAQROPSA-N	414.674	6.526	30	1	HKEF	
Cc1ccc(-c2cc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c3cccc(Cl)c3n2)o1	587083140	IFGNCAMDAOGGDS-UHFFFAOYSA-N	409.836	5.743	30	1	HKEF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(F)c1	587145563	ZGFUILMDBAKGMW-UHFFFAOYSA-N	405.816	5.568	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336060	XNCJSOWBABZTCX-ODGPQVTHSA-N	421.855	5.610	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587773288	QDTPXEJKVRHLKI-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(CNC3CC3)cc2)cc1	587907051	CUFMDTWQVWVZHI-UHFFFAOYSA-N	403.909	5.793	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(OC)c(O)c(Br)c2ccccc12	587909992	GQUKIIDJMJWEKI-UHFFFAOYSA-N	417.686	5.378	30	1	HKEF	
C#CCOc1c(Cl)cc([C@@H]2NCCc3cccc(-c4ccccc4)c32)cc1Cl	962662808	CQOVGKCWYYTFAL-QHCPKHFHSA-N	408.328	5.908	30	1	HKEF	
CC(C)c1cccc2c1OCC[C@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1	963190338	MSZODZLAJDIGHF-IAPPQJPRSA-N	408.545	5.959	30	1	HKEF	
CCOc1ccc([N+](=O)[O-])cc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963205425	OMEDYIHRIZWUKP-NOZRDPDXSA-N	413.477	5.206	30	1	HKEF	
N#Cc1ccc(-c2[nH]c3cc(Cl)ccc3c2[C@H](C[N+](=O)[O-])c2cccs2)cc1	1857581324	DUCLCGXDGAPDOA-QGZVFWFLSA-N	407.882	5.830	30	1	HKEF	
C[C@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356342774	YWGOKHMOJTZGBN-GZWQEMICSA-N	418.662	5.618	30	1	HKEF	
CC(C)=CC(=O)C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)=CCC[C@@]45C[C@]35CC[C@]12C	2356545811	PFSANOVQTAZHED-GMXMUOBESA-N	408.670	7.907	30	1	HKEF	
CCCCCC[C@@H]1CC[C@H]2CC3=C(CCC[C@@H]4CCNC(=N)N4)C(=O)C[C@]31C2(C)C	2356606606	WLDMEKAHOYZAFN-YKFMDHBFSA-N	413.650	5.725	30	1	HKEF	
C=C1[C@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(OCCCC)C1=O	2356647681	SNRIAYKUIORQGQ-CJAUYULYSA-N	400.559	6.150	30	1	HKEF	
CC[C@H](C)C[C@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	14594208	GBZJQQUISHXMFL-WYMICBGDSA-N	421.537	5.767	30	1	HKEF	
c1ccc(/N=C(\Nc2ccc(SCCN3CCCC3)cc2)c2ccccc2)cc1	27179389	ZYTBWCDUQKMFDL-UHFFFAOYSA-N	401.579	6.065	30	1	HKEF	
CN(C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3)cc2)C1=O	27310889	NVZAFHHDEAJZNF-BQMIBAALSA-N	423.940	5.273	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(F)cc(F)cc1F	36349556	UUDYPNJIVOLAEQ-MDZDMXLPSA-N	411.552	8.080	30	1	HKEF	
Cc1cccc(/C=C/C(=O)c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)c1	45245900	IJDKPVLHBVUOPO-QGOAFFKASA-N	414.508	7.336	30	1	HKEF	
COc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)c(C)c4)cc3)sc2c1	73224519	BLFBKHXQBFYGFY-CFRMEGHHSA-N	423.925	6.505	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1	73295549	PRYJDMNHESXYDN-VLPMMIRPSA-N	420.593	5.420	30	1	HKEF	
COc1cc(OC)cc(-c2cc3c(Nc4ccc(/N=C(\C)O)cc4)nccc3[nH]2)c1	82078575	JJZZDXFBORBHMV-UHFFFAOYSA-N	402.454	5.599	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2cc(=O)oc3ccccc23)cc1	103177120	ADDXPRVFQDNQIU-VGOFMYFVSA-N	401.849	6.086	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1cccc(C(F)(F)F)c1Cl	103276900	NURUYHHKVUOICL-QWRGUYRKSA-N	423.862	5.552	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1	103931945	AIMURAHDYXRZJJ-ZPOSYYCHSA-N	423.534	5.522	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118922665	GRMNIFYZNANARN-LHIOWLTKSA-N	415.662	6.829	30	1	HKEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)/C(C(C)C)=C/C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@]21C	169367783	SLZFGKPBZNIZNQ-WRCIVKFASA-N	404.547	5.056	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@H]3C[C@H](C)C(=O)C[C@@]3(C)CC[C@]12C	238760175	XOUWCSMOIZGDDL-IJZQBFMRSA-N	406.566	6.032	30	1	HKEF	
CCS[C@]1(SC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	256479162	DXEXNWDGDYUITL-DWABMKQLSA-N	410.620	5.170	30	1	HKEF	world
N#Cc1cc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2cc1C(F)(F)F	587129322	WVHIQXHIDJSHPI-UHFFFAOYSA-N	420.366	6.181	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(C)C	587797800	XDLDCAUAUVDKJX-FPTDNZKUSA-N	418.350	5.728	30	1	HKEF	
CCCCCCC[C@H](C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)SC	587839391	GWRZXZXPENULKK-KKVAFCGZSA-N	416.444	6.646	30	1	HKEF	
COc1ccc(C2=C(c3ccc(OC)cc3)c3cc(-c4ccccc4)ccc3C2=O)cc1	1857651315	AWWKQPFLTOAPMR-UHFFFAOYSA-N	418.492	6.526	30	1	HKEF	
CC1(C)[C@H]2CC=C3[C@@H](CC[C@]4(C)[C@H]([C@@H]5C=C(O)C(=O)C5)CC[C@@]34C)[C@@]2(C)CC[C@H]1O	2356440918	WICFSLQGORBGEU-OIWBMZPISA-N	412.614	5.983	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]2CCC(CO)=CC1	2356673302	FUGMARDYCOVINL-TVYALGDOSA-N	402.575	5.433	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	5725960	GRBHNQFQFHLCHO-RFEACVJKSA-N	424.713	8.233	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H]([C@@H](Sc4ccc(N)cc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	13742314	OFMCSMLOQKMMIX-FGBLIBFFSA-N	409.595	5.440	30	1	HKEF	
CCC[C@@]1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2)=C(O)O1	28470848	UJKFWMVEYNTIAP-RUZDIDTESA-N	404.531	6.430	30	1	HKEF	
CCC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCC[C@@]12Cc1ccc(C#N)cc1	28822396	GPJFJOUOSHSYHV-HSZRJFAPSA-N	411.332	5.646	30	1	HKEF	
CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C	100309870	XXUPXHKCPIKWLR-PSFSIEOMSA-N	424.622	5.122	30	1	HKEF	in-vitro
O=C1CC(c2cccc(C(F)(F)F)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1	101155443	IXJGJYLLVMUWQA-UHFFFAOYSA-N	404.391	5.568	30	1	HKEF	
CC(C)CCOCC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329985	OJIDHJLYRQQCMJ-WPATUNQDSA-N	416.602	5.364	30	1	HKEF	
CC[C@H](/C=C/[C@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C)C(C)C	255224106	KULGJNLEWICRST-KFQMLVHHSA-N	406.654	7.849	30	1	HKEF	
CC(=O)C(=NNc1ccccc1)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	586995963	LFFNOBASNXIGFO-UHFFFAOYSA-N	405.457	5.160	30	1	HKEF	
N#CCc1ccc([C@@]2(c3ccccc3F)CC(=O)c3ccc4c(c3O2)CCCC4)s1	587507135	ULDYAGRNZPAMJS-VWLOTQADSA-N	417.505	5.741	30	1	HKEF	
COc1ccc([C@@H]2c3c(ccc4ccccc34)OC(=N)[C@@]2(Br)C#N)cc1	1857612489	QZVOKKYSHIPQHB-TZIWHRDSSA-N	407.267	5.007	30	1	HKEF	
CC(=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)C(C)C	2356421694	RJXSEADMSNCOHI-DZRZADDHSA-N	410.686	8.009	30	1	HKEF	
C=C(C)C(=CC)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356423854	DXWLKFLHFUNJDQ-SJQQJJQDSA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC	2356500697	ZQGUFZGRZKDSPC-NXAIXLIRSA-N	408.670	7.641	30	1	HKEF	
CCCCCCCCCCCCCCCCCC=C(C)C(=O)N[C@@H](C)COC(C)=O	2356557785	BWYMSFLJEASKMU-DEOSSOPVSA-N	423.682	7.262	30	1	HKEF	
CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356761590	QCHAAVBXLBQKTJ-AQDUUFPMSA-N	424.669	7.332	30	1	HKEF	
Cc1cc2c(cc1/C(=N/OCC#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C	3834065	HGVSFMBUAPNIPY-HPNDGRJYSA-N	404.510	5.335	30	1	HKEF	
C/C=C/[C@](C#N)(/C=C/c1ccccc1)O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C	6019387	MJIPRGAFEPJHRL-BDPBNAJZSA-N	408.438	5.755	30	1	HKEF	
N#Cc1c(-c2ccccc2S)c(NCCc2ccccc2)n2c(Cl)cccc12	36185205	COOYVCWAKAQMMD-UHFFFAOYSA-N	403.938	6.075	30	1	HKEF	
O=C(Nc1cccc(C(F)(F)F)c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574927	UFJQPGHHBJHVIU-UHFFFAOYSA-N	422.169	5.253	30	1	HKEF	biogenic
C=C[C@H](C)[C@H]1C[C@@H](CCCCCOCc2ccc(OC)cc2)O[P@@](=O)(OC)O1	169356180	ISOZFUOBNQPUFC-WCGLLMRUSA-N	412.463	5.523	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714092	IDWRMYVPCOWPKN-MZNBWXDCSA-N	413.646	6.579	30	1	HKEF	
CC1=C(CC[C@@H](C)CCC[C@@H](C)CC[C@@H](C)CCCCC(C)C)C(=O)[C@@H](C)CC1	238745235	IBDKIMFTQKVVHK-UHCVVMIDSA-N	404.723	9.157	30	1	HKEF	
CC1(C)C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321	255220989	JGJQSOSULPIILA-XEPLMQBYSA-N	424.537	5.117	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H](O)C2=CC[C@]34C(=O)O[C@@]21[C@H]3CC[C@H]1[C@@]2(C)C=CC(C)(C)[C@@H]2CC[C@]14C	255253468	OIEKMLOZUMFYTL-FCNPMFLJSA-N	422.609	5.600	30	1	HKEF	
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccccc1O	299831418	YZUMBARFVSFOLX-KDGYCNJKSA-N	415.618	7.000	30	1	HKEF	
O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2ccccc2o1	473155143	PHWONDWGQYMHCN-VAWYXSNFSA-N	419.298	5.427	30	1	HKEF	
CCCCCCCCCCCCC[C@@]1(CC)CC(=O)c2ccc(O)c(CCC)c2O1	587491727	YUPLOJNERACRFB-MHZLTWQESA-N	416.646	8.160	30	1	HKEF	
C=C1CCCC[C@@]23N(C(=O)NCc4ccccc4)CC[C@@]12c1c(C)cc(C)cc1N3C	1772625831	XLXFUQGHZCGBCD-RRPNLBNLSA-N	415.581	5.433	30	1	HKEF	
C[C@@]12CC[C@H]3[C@@H](C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	1857533728	WBRDFWVUFXXXKI-SDIXAGHWSA-N	419.521	5.385	30	1	HKEF	
S=C(N/N=C/c1c2ccccc2nc2ccccc12)Nc1cccc2ccccc12	1857635021	KXWAKTSJPFLKFG-WGOQTCKBSA-N	406.514	5.862	30	1	HKEF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356389162	KEAZWUZFBSXOMV-OCXKASJTSA-N	410.686	8.009	30	1	HKEF	
C=C(C)C(=CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356423856	DXWLKFLHFUNJDQ-ZUZBAXIESA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C	2356583289	PPLBCBXZJWOHPU-DGXGOENESA-N	412.702	7.945	30	1	HKEF	
CC=C1C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CC(C)=O)CC[C@@]4(C)C3=CC[C@H]2C(C)(C)C1=O	2356593660	SKHNEXWRHKHJFZ-IHKMSTEASA-N	424.669	7.332	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)C[C@H](O)[C@]4(C)C3=CC[C@@]12C)C(C)C	2356682751	RKMPSFOSOYAPDZ-MVSZRIFVSA-N	412.658	6.446	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C(C)=C(O)C3=O)[C@]1(C)CCC[C@H]1C	2356715810	SDASYXVYHKEEBW-MELYYARASA-N	424.537	5.805	30	1	HKEF	
CCN(CC)C(=S)SC/C(=N\c1ccc(C)cc1)Nc1ccc(OC)cc1	5315952	KQUSNIAIFDOOIX-UHFFFAOYSA-N	401.601	5.506	30	1	HKEF	
C=C[C@@H](CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1	29342100	GXVIGVLZKIVXMN-NRFANRHFSA-N	404.500	6.763	30	1	HKEF	
N#Cc1ccccc1Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1	49034700	IYQZXDNMDLWUPP-UHFFFAOYSA-N	407.473	5.023	30	1	HKEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)c2c1CCC2	72183619	OGJFNKYQLXUPEE-JUNSGYATSA-N	405.542	5.319	30	1	HKEF	
CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccc(F)cc3)c2O1	84727099	PENRDCHEDIBUMX-GXDHUFHOSA-N	402.465	6.014	30	1	HKEF	
CC/C(=N/CCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)C[C@@H](c2ccccc2)CC1=O	150338685	JQQLZXXVYHKMDZ-QQKBAMFOSA-N	414.549	6.137	30	1	HKEF	aggregator
CON=C1[C@H]2C[C@@H](C)C[C@H]1[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	253776513	AGBZRKHLYUXLNW-FEKYKSCKSA-N	403.353	6.044	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	253987043	YIKKMWSQVKJCOP-GCZCOMSJSA-N	400.647	6.568	30	1	HKEF	
CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@H]1CC#C[Si](C)(C)C)OCc1ccccc1	254080633	WVUUQBFLECODFZ-ZBROWFBXSA-N	410.674	6.575	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	257449462	IVVQZKHUQOPDBT-QUWCDTBNSA-N	410.642	6.510	30	1	HKEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1N1CCCCC1=O	587913923	OGZSCMCAEQKIHV-UHFFFAOYSA-N	407.819	5.284	30	1	HKEF	
CCCCCCCCCCCCC[C@@]1(C)c2ccsc2CCN1Cc1ccco1	962708036	MIJVPLHFUPBNEZ-SANMLTNESA-N	415.687	8.316	30	1	HKEF	
COc1ccc([C@]2(/C=C/N(C)C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963194222	TXCILZSVQNRDBU-JQTHQXFRSA-N	423.560	5.137	30	1	HKEF	
N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(C2CCCCC2)cc1	1857762728	FYBZCOOGKVHYFG-LHLOQNFPSA-N	400.309	6.215	30	1	HKEF	
C[C@@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356417511	CXUORUGFOXGJNY-WAHWQHSPSA-N	400.647	6.569	30	1	HKEF	
C=C(C)CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)(CC(=O)O)CC[C@@H]12	2356432036	NSTHOTRASDZKFC-JIHLVFODSA-N	420.590	5.521	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC(=C\c1ccncc1)/C2=N\O	5596935	XFNNZVHRRXGRCM-QSWWXAKASA-N	405.542	5.698	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12	12495144	KJKIIUAXZGLUND-BDLDDYQDSA-N	412.658	6.756	30	1	HKEF	endogenous,in-man
CCCCC/C=C\CCCCCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O	14718790	LZEAIEMZXDHOKL-POUSAUBHSA-N	420.634	6.909	30	1	HKEF	biogenic,in-vitro
CC[C@H](C)C[C@H](C)C(=O)/C(C)=C/[C@@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1	34187379	YOBDLCSLLGWPFE-NGWQFGDGSA-N	402.575	5.685	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	35024580	GMRQFYUYWCNGIN-KAZINTANSA-N	416.646	5.705	30	1	HKEF	in-vitro
CCCCCCCC/C=C\C/C=C/C/C=C\C/C=C\CC[C@@H](C)C(=O)NCCF	38146487	GHGKPXOUKZEHPZ-QTXYOELBSA-N	405.642	7.634	30	1	HKEF	
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(C)=O)cc2)c(Cl)c1Cl	40936419	AKPDIHTUOBTHSV-UHFFFAOYSA-N	420.292	5.362	30	1	HKEF	
C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCC	72112524	NFTZGUMCDSVLSN-MZBRAGMFSA-N	415.574	5.926	30	1	HKEF	
COc1cccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)c1	101973375	YQEDNFKWNZAWJD-SFQUDFHCSA-N	409.268	5.861	30	1	HKEF	
FC(F)(F)c1ccccc1-c1nc(NCC#Cc2cccnc2)c2ccccc2n1	169341282	KYOWVODGEUVLFO-UHFFFAOYSA-N	404.395	5.174	30	1	HKEF	
CCCCCO/N=C/[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169342358	CKVMCXLRJDOBNO-CIAPYWFRSA-N	415.574	5.104	30	1	HKEF	
N#C[C@@H]1C(=N)N(c2ccc(F)cc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F	169689995	HEPGVKVLQWHQSM-LLVKDONJSA-N	423.307	5.841	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625643	LCNVTRVLDMXLTQ-UHFFFAOYSA-N	406.688	6.537	30	1	HKEF	
Cc1c(F)ccc2c1[C@@](c1ccc(Br)cc1)(c1ccc(C#N)cc1)NCC2	962142123	FPYLVFGYTJMSMV-QHCPKHFHSA-N	421.313	5.206	30	1	HKEF	
COc1ccc(Cl)c2c1CCN[C@@]2(CCCCCCC#N)c1ccc(Cl)cc1	963269264	HINJJEPOBPVSKQ-QHCPKHFHSA-N	417.380	6.255	30	1	HKEF	
C=C(CCC[C@H](C)CCC[C@@]1(C)CCCC(C)(C)O1)[C@@H](COC(C)=O)OC(C)=O	2356423979	MWIVNGBJWOARQO-ANJVHQHFSA-N	410.595	5.752	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	2356480239	UWHKELQKZGZXIE-LMAKIWNNSA-N	410.686	7.987	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	2356544047	AISGRNAXIWVGKW-QHLGUSBCSA-N	424.537	5.019	30	1	HKEF	
CC(=CCCc1ccoc1)CCC=C(C)CC[C@H]1O[C@]1(C)CCC=C(C)C(=O)O	2356661350	YQEFIUHWMIOLQP-ILBGXUMGSA-N	400.559	6.634	30	1	HKEF	
S=C(Nc1ccccc1)Nc1ccc(/N=C/c2cccc(Br)c2)cc1	72181596	KLMMHDKANRYKNG-HYARGMPZSA-N	410.340	6.009	30	1	HKEF	
O=C1CCCC2=C1[C@@H](c1ccc(OCc3ccc(F)cc3)cc1)C1=C(O)CCCC1=N2	82230179	QUHQZAYIYWHEIO-DEOSSOPVSA-N	417.480	5.946	30	1	HKEF	
CCCCCCCC/C=C\CCCCCC[C@@H]1C/C1=C\CC/C=C\CCCC(=O)O	238774281	NYLCCWPYCRTXEF-BLNABYRZSA-N	416.690	9.171	30	1	HKEF	
Cc1ccc(/C=C2\S/C(=N\c3nc(-c4ccc(Cl)cc4)cs3)NC2=O)cc1	299866702	WHEUUMHDRNGDAH-YVLHZVERSA-N	411.939	5.664	30	1	HKEF	
C=CCc1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c12	586948750	MIBNDZPOUAGHQN-UHFFFAOYSA-N	403.507	5.068	30	1	HKEF	
COc1cncc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c12	587965486	UKSUGXLFWONFFI-WKKYHVCESA-N	423.601	5.903	30	1	HKEF	
N#CCCC[C@@]1(c2ccccc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962648692	WPBJGOBXYVVGQE-XTEPFMGCSA-N	407.561	5.371	30	1	HKEF	
N#Cc1ccc2c(c1)[nH]c(=NCc1ccc3cc[nH]c3c1)n2Cc1ccccc1Cl	1857650458	JBNVNCOCZZYRBY-UHFFFAOYSA-N	411.896	5.125	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CCC(C)=CCOC(=O)CCC(=O)O	2356432152	QUEVERLBIJSVRP-MYSJAJEPSA-N	404.547	5.099	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C(=C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	2356444300	RJRCACRXYJZOGV-QFMHKANHSA-N	410.686	7.865	30	1	HKEF	
COC(=O)CCC[C@H]1CC[C@@H](C#CC=CCCCCCCC=CBr)O1	2356467712	ATHZZRJFORDQAQ-UXHICEINSA-N	411.380	5.686	30	1	HKEF	
C=C(C)CCC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)C1	2356490181	ZKNBSPFMKPUSLA-LFGPSEMTSA-N	410.730	9.508	30	1	HKEF	
CCCCCCC=CCCCCCCCC=CCCCCCCc1cc[nH]c1C=O	2356553040	LYMHOPPYQNJOQQ-UHFFFAOYSA-N	413.690	9.134	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356578171	HTLJJZSYTBKDHR-INZFWDIDSA-N	414.674	6.526	30	1	HKEF	
CCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O	38143061	OHADQTKDZDQGCY-KRWDZBQOSA-N	405.482	5.090	30	3	HKEF	
CCCCCCOc1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c23)O1	26578809	QCGZVIYCULDTMO-UHFFFAOYSA-N	400.474	6.176	30	1	HKEF	
CC[C@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	42989961	PJVZVXZGMSGYOI-LJQANCHMSA-N	400.313	5.151	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC	43379670	VOOVQMDKNDAOJU-SVBPBHIXSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1	84603860	RKZDOJQKLCPUQZ-RBBKRZOGSA-N	418.528	5.157	30	1	HKEF	
N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1C[C@@H](c1ccc(Cl)cc1)S2	95602265	FNICRTZUAYTIFS-IBGZPJMESA-N	405.885	5.861	30	1	HKEF	
C[C@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118913643	YWGOKHMOJTZGBN-PKDMNJSQSA-N	418.662	5.618	30	1	HKEF	in-man
N#CCC[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328907	KSIGFARJIIEIBL-ISKFKSNPSA-N	421.855	5.743	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(C(F)(F)F)cc1	587626704	ZBYXGQRLTXNCDO-UHFFFAOYSA-N	411.267	7.200	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587772469	NZEKMFMZPHLHTQ-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccc(C)cc4)[C@@H]2CC[C@]1(O)C3	1772627790	KAQMNCOPCKNTFV-CMCOOYBASA-N	422.613	5.953	30	1	HKEF	
N[C@@H](c1ccccc1)c1csc(N/C(O)=N/c2ccccc2-c2ccccc2)n1	82084038	UKRSPBROBXZWOT-NRFANRHFSA-N	400.507	5.516	30	3	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	33820613	MQQBTSOGCQNWAX-VSADUBDNSA-N	424.713	8.111	30	1	HKEF	
CC(C)/N=C1\S/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1	49112665	VDIGIRMUWSICSH-WJCPARMISA-N	401.329	5.334	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N1CC[C@H]2CCCC[C@@H]2C1	72184591	AFNVMKHUEFMYPT-ZFAUSGIKSA-N	409.530	5.309	30	1	HKEF	
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC	84671309	ATIKKYRDCUPFAU-UHFFFAOYSA-N	410.836	5.166	30	1	HKEF	
C=C(CCC1=C(C)CCCC1(C)C)[C@@H](O)CC/C(C)=C/CCC1=CC(=O)O[C@@H]1O	85998105	JXCLIVLCZCUOJG-NNNFPLHTSA-N	402.575	5.519	30	1	HKEF	
Cc1cc(C)cc(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2Br)c1	103259679	HBOPXWBUOFRIPJ-UHFFFAOYSA-N	410.271	5.162	30	1	HKEF	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1	196670540	KWYAWXOPZHKJFX-GIDUJCDVSA-N	411.910	5.345	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	238734505	KWNYTPSKDBPUHA-KBCVDXQTSA-N	412.658	6.734	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	255210894	FWBYBHVDDGVPDF-ORFOBYIOSA-N	422.697	8.009	30	1	HKEF	
C=C1CCC[C@]2(C)CCC(c3cn(-c4cc(OC)c(OC)cc4OC)nn3)=CC[C@@]12C	299866361	ORNBZBQLUOSCSL-RPBOFIJWSA-N	423.557	5.613	30	1	HKEF	
C/C=C/C=C/C=C/C[N@@+](C)(CCCCCCCCCCCCCC)Cc1ccccc1	473090260	NPHRFOPFZNCHTG-UQIVOIJBSA-N	424.737	9.023	30	1	HKEF	
CCCCCCCCOc1cc2nc(C[C@H](C)N(C)C)[nH]c2cc1Br	587191072	KMWCCWIRZKJSSZ-HNNXBMFYSA-N	410.400	5.557	30	1	HKEF	
C[C@]1(C(F)(F)[C@@H](F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326089	AFIRLHWZESUTLQ-OIISXLGYSA-N	422.296	5.185	30	1	HKEF	
N#CCC[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328909	KSIGFARJIIEIBL-LADGPHEKSA-N	421.855	5.743	30	1	HKEF	
CCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1	587491868	ZUPBLOQRCKYNSG-NDEPHWFRSA-N	422.609	7.736	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc3c(c2)CCCC3)N1	587729107	BTLPRIRDQCGDSE-JLCFBVMHSA-N	413.334	5.158	30	1	HKEF	
C#CCn1c(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587753464	IXTXLZSEFYDAFA-XMHCIUCPSA-N	411.318	5.108	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775356	ZJHAZESEEDVOKN-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(COc2ccccc2/C=C\C(=O)O)c1	587904674	UHPLIZOKGGCRAV-KAMYIIQDSA-N	418.876	5.425	30	1	HKEF	
Cc1cc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(F)cc1Cl	963189744	MCQASYIBDPJGSI-RPBOFIJWSA-N	404.916	6.174	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1[C@@H]3OC(=O)C(C)=CC	2356446526	MCKZPYXLYSTBTP-MFUQLOAGSA-N	400.559	5.694	30	1	HKEF	
C=C1[C@@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(OCCCC)C1=O	2356647679	SNRIAYKUIORQGQ-AVRWGWEMSA-N	400.559	6.150	30	1	HKEF	
CCCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2nccc(C)c12	43409478	CCBCONKBHLYAHU-LJQANCHMSA-N	401.595	5.830	30	1	HKEF	
COc1ccc(CON=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1	58608386	FJHCJFHDLWWCBZ-UHFFFAOYSA-N	412.272	5.516	30	1	HKEF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(C#N)cc2)C1	82219412	QZPZZCVNTUNYEZ-ZWKOTPCHSA-N	417.557	5.020	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)OC	230552677	NQMAYSSBSGBGBU-HJWRWDBZSA-N	408.711	9.318	30	1	HKEF	
CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C(=O)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255272613	VBJZKTOFAFJBGM-MPQISDEYSA-N	424.713	8.089	30	1	HKEF	
CSc1ccc(/C(=N\OCCCN2CCCCC2)c2cccc3ccccc23)cc1	299823724	TUKXBKJOXGNSDA-CYYJNZCTSA-N	418.606	6.207	30	1	HKEF	
O=C(/C=C\c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)Nc1ccc(F)cc1	587166933	KIUXAZSWAPRHKH-WAYWQWQTSA-N	417.284	5.392	30	1	HKEF	
N#Cc1ccc2c(C(=O)c3sc4cccc(OC(F)F)c4c3Cl)coc2c1	587277704	CXJBNNSUWPWMHR-UHFFFAOYSA-N	403.793	6.005	30	1	HKEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](C(C)(C)S)CC[C@@H]3C)c1	587366033	QMUMZJDZPHSTQK-HNAYVOBHSA-N	417.574	7.346	30	1	HKEF	
C#CCOc1ccc(-c2nc3cc(Br)c(OCCCCC)cc3[nH]2)cc1	587564082	NWDIHSXJAFAVTE-UHFFFAOYSA-N	413.315	5.573	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC2CCCC2)c1	587882250	QWKZPXYNAGZSLE-UHFFFAOYSA-N	402.321	5.025	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]23O[C@]24CC(=O)C2=CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C	685935276	DJVSRKXHTYPLOV-GRJJHXMQSA-N	424.625	6.073	30	1	HKEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccc(C(F)(F)F)cc4)cc(C)c3CC[C@@H]12	1772642138	UMHNILFZJRQIBH-FXAWDEMLSA-N	416.395	5.258	30	1	HKEF	
O=C[C@H](CCCCC[C@H](CC=CCCC(=O)O)Cc1ccc(O)cc1)[C@H]1C=CCC1	2356352099	MQBWZOLUCQBWDP-NHTMILBNSA-N	412.570	6.094	30	1	HKEF	
COC(=O)C(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356678133	UNYDIALNDIIQRC-AZWXXCCZSA-N	424.625	6.446	30	1	HKEF	
Oc1c(/N=N\C(S)=N\c2ccccc2F)c2ccccc2n1Cc1ccc(F)cc1	13520708	FBFWFJCHJCOIJV-RQZHXJHFSA-N	422.460	6.375	30	1	HKEF	
CCCCCCC[C@]1(c2cccc(Cl)c2)NC(=O)N(Cc2cccc(F)c2)C1=O	84671812	VMFDWKXVCIWHOM-HSZRJFAPSA-N	416.924	5.787	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NC[C@H](O)c1ccc(C(C)(C)C)cc1	95574754	FTNQLELDVVYMHS-DEOSSOPVSA-N	403.651	6.835	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C\c1ccc(O)cc1	238732171	KOGAYLRKEMJALJ-XINWAFBYSA-N	414.630	7.986	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)=CCC[C@]45C[C@]35CC[C@@]12C	255258762	PFSANOVQTAZHED-OUXSJEMLSA-N	408.670	7.907	30	1	HKEF	
CCCCCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)(O)OCC	299867279	QBWDHEZEDHSXBB-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
CC(=O)C(=C1SCCCS1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587208457	RTTOXNYSXBVIRT-UHFFFAOYSA-N	403.528	5.574	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OCc3cccc(C#N)c3)c1)CC2=O	587467123	CPOKEIFUACUKIU-VWLOTQADSA-N	413.473	5.502	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587815081	XZSJILATSZWWKX-HXOBKFHXSA-N	418.394	6.727	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)c(Cl)c1	587892597	VAOPGFFZKJAACT-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]23O[C@]24CC(=O)C2=CC(=O)CC[C@@]2(C)[C@@H]4CC[C@]13C	685935919	DJVSRKXHTYPLOV-UAONTODJSA-N	424.625	6.073	30	1	HKEF	biogenic,in-vitro
Cc1nc(-c2ccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2)no1	963188938	BLHCLDQSNIGDQR-RPBOFIJWSA-N	406.489	5.257	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CC(=O)C(F)(F)F)C(F)(F)C(F)(F)F	963238083	ZLXROGRUMNFUBF-NHYWBVRUSA-N	417.340	5.258	30	1	HKEF	
COc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2-c2ccccc2)cc1	1857751799	JDWWAUOJBJXNMG-SHHOIMCASA-N	420.542	5.728	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(=O)C(C)C)CC[C@]2(C)[C@@H]1CCc1ccoc1	2356643821	HKQIXOUMCBRAQG-SGHIUDFTSA-N	416.558	5.342	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CC[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CCC[C@@](C)(O)CO)C1	2356746862	WWGCQHXFACVYPT-DKJJERJISA-N	416.646	5.706	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(OCc2cc3ccccc3s2)cc1)C1CCCCC1	13557854	HNRTVMSWWYJMNR-LPHATQMZSA-N	423.534	6.189	30	1	HKEF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	38245575	APRTUYUNMHTWBF-REEZCCHISA-N	400.647	6.712	30	1	HKEF	biogenic
CCCCCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1	43606343	SVWGCJACBXUKIA-UHFFFAOYSA-N	412.618	7.177	30	1	HKEF	
CCCCCCCCCC[C@@]1(C)SC(=O)C(CCC)=C1OCCCCCCO	44018174	FSYSKWAPJXUBHD-XMMPIXPASA-N	412.680	7.173	30	1	HKEF	
CCCCCCCC(=O)CC[C@@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)OC(C)C	59868425	XXUPXHKCPIKWLR-NHWZTGSPSA-N	424.622	5.122	30	1	HKEF	
Cc1cc(CCCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F	71296912	PQSAZAVRGIBQJC-OAQYLSRUSA-N	404.501	5.369	30	1	HKEF	
N#Cc1cc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2cc1C(F)(F)F	587083175	IZPDSDWYGFJMFD-UHFFFAOYSA-N	407.182	5.975	30	1	HKEF	
CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587645514	XQQUFGCUEBEKQX-UHFFFAOYSA-N	414.277	5.594	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(F)cc(Br)c1C(F)(F)F	587914040	UIZZTXCOSRECET-UHFFFAOYSA-N	422.603	5.251	30	1	HKEF	
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(C)c1	45357952	XSOMKHYVSFHDCU-UHFFFAOYSA-N	422.528	5.556	30	1	HKEF	
CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C	73390723	KULFLGJMCYQKLC-VJBWXMMDSA-N	403.607	6.109	30	1	HKEF	
CC1=C2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@H]5C(=O)C[C@]43C)[C@@]2(C)C=C(O)C1=O	85647582	RZJRSJIUNPKJLS-NOPRNUEKSA-N	422.609	6.502	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1cccc(C(F)(F)F)c1F	98083563	ZQXHATJXHRJQAY-QWRGUYRKSA-N	407.407	5.038	30	1	HKEF	
CCCCCCCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc(O)c(O)cc1-2	102965616	IOESGADZVNRMSV-UHFFFAOYSA-O	422.545	5.379	30	1	HKEF	
COC(=O)CCC[C@H]1C[C@@H]1[C@H](C)/C=C/C=C(/C)CCC[C@H](C)CC#CBr	169622003	QKSQHUJBUPFKLU-RBVDIJQLSA-N	423.435	6.657	30	1	HKEF	
CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)OC(C)(C)C)=C(C)N=C(N1)N23	377813084	IEWFLJLEEXNIOU-AABGKKOBSA-N	403.611	5.307	30	1	HKEF	
CCCOc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Br	586900727	FIKDRRRSZDPDRX-UHFFFAOYSA-N	421.294	5.774	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)([C@@H](C#N)c1ccccc1C)O2	587388022	ZAWFBEPRRYLDOY-WNCULLNHSA-N	410.517	5.530	30	1	HKEF	
O=C(O)Cc1c(-c2ccc(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626793	XMUNUIILPQHCHI-UHFFFAOYSA-N	423.259	5.778	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CCC(F)(F)F)c1	587893088	SYWSGLFDGJANED-UHFFFAOYSA-N	414.254	5.199	30	1	HKEF	
COc1ccccc1[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1c[nH]c2ccccc12	1772645552	PDRHPQXIVFDWOC-JOCHJYFZSA-N	409.441	5.200	30	1	HKEF	
C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)cc1	1857571216	VOIBGZQAXPGHSU-UHFFFAOYSA-N	416.480	5.502	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC	2356596160	BJWJSOYJPSJWKC-QVBBAFTESA-N	400.559	5.528	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C	2356598335	MSCWSOWKOTUZOA-BDOMIQSKSA-N	420.549	5.246	30	1	HKEF	
CNCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1	13648098	OSTMRUJPPBVRRB-UHFFFAOYSA-N	422.891	5.276	30	1	HKEF	
CN(C)C[C@@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3)cc2)C1=O	27310884	NVZAFHHDEAJZNF-XTDXODRJSA-N	423.940	5.273	30	1	HKEF	
COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1Br	33378097	WXMQGAUBPHQWQO-AWQFTUOYSA-N	406.280	5.166	30	1	HKEF	
CCOc1ccccc1[C@H]1N[C@@H](c2ccccc2OCC)[C@H]2CCC[C@@H]1C2=NOC	71388859	NPLIIYTXHDYOGC-XZOTUCIWSA-N	408.542	5.288	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O	95912369	SUAQMIMGKZVLBE-UHFFFAOYSA-N	420.634	7.522	30	1	HKEF	biogenic,in-vitro
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1cc(C(F)(F)F)ccc1Cl	98083557	GPMUMGQHBULDAL-QWRGUYRKSA-N	423.862	5.552	30	1	HKEF	
C=C1CC[C@H](O)[C@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12	194887474	XJPACCVLRWWBGH-WDJGRMQRSA-N	416.646	5.705	30	1	HKEF	
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(OC)cc(O)cc1-c1cc2ccc(O)cc2o1	238788995	UHTXESBLUFHPBI-BPIVSWFSSA-N	408.494	5.726	30	1	HKEF	
CCCCCCCCCCC/C=C\CCCCCCC[C@@H]1C[C@H]2C[C@H](CC(=O)O2)O1	473127524	WQFGBJUJPHPXRY-IXAXVPERSA-N	420.678	8.057	30	1	HKEF	
FC(F)(F)c1cc(Cc2nc3cc(C(F)(F)F)cnc3[nH]2)cc(C(F)(F)F)c1	587110497	ZPUYQXIFFCGTSD-UHFFFAOYSA-N	413.243	5.605	30	1	HKEF	
C#CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587526947	VFACYRZUTVSCKF-DEOSSOPVSA-N	416.517	5.411	30	1	HKEF	
CC(C)(C)c1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571672	RPGUADPIZYFZRT-GJZUVCINSA-N	413.473	5.460	30	1	HKEF	
Cc1[nH]c2c(C)cc(Cl)cc2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587624416	LJMZTJBLHGNNBO-UHFFFAOYSA-N	411.695	6.449	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C2CCCCC2)cc1	587877179	XQXMWBFUVBOPSH-UHFFFAOYSA-N	414.376	5.946	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1	587906468	GYBAPYMBTWUVIW-UHFFFAOYSA-N	408.885	5.395	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC(=O)O)c1ccccc1Cl	963196804	RKMGGQBIUHTKPB-ILBGXUMGSA-N	416.908	5.181	30	1	HKEF	
C=C(C)[C@@H]1C[C@]23C(=O)C(C(=O)[C@H](C)CC)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O	1642676763	YXDKLGOZAYTTHF-YGXRZNAGSA-N	412.570	5.537	30	1	HKEF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC(=O)[C@@]21C)CO5	1772594084	HIHBGOHXFVXXGF-FVBMRFPWSA-N	416.602	5.183	30	1	HKEF	
C=C(CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356406191	POHAELYSNDHUQG-LHUFEDJNSA-N	410.642	6.654	30	1	HKEF	
C=C(C)CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(CC(=O)O)O[C@@]3(C)CC[C@H]12	2356432037	NSTHOTRASDZKFC-QSEFPGBPSA-N	420.590	5.521	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@H]3[C@@]2(C)CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)C1=O	2356577649	LHXQBDMMENBRBK-SYEWCOAXSA-N	408.582	5.629	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(OCCCC)C1=O	2356803497	XDSRFCZUAMKHLK-ODQPLOLNSA-N	400.559	5.840	30	1	HKEF	
CC1=C(SCCC#N)S/C(=C2\SC(C)=C(SCCC#N)S2)S1	4388631	WZGZKOJPIUYGCY-BUHFOSPRSA-N	402.682	6.745	30	3	HKEF	
O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)s1)c1cccs1	36380729	MTQNLFRRDXHEJB-UHFFFAOYSA-N	422.556	5.372	30	1	HKEF	
CCCCC/C=C\C[C@]1(COC(C)=O)C=CC(=O)/C1=C\C=C\CCCC(=O)OC	40423446	FFJWZZQBWBDIJB-OMZUXMBKSA-N	402.531	5.027	30	1	HKEF	
CCCCCCCCCCCCC/C=C1/CCC[C@@H](NCCCC)[C@@H]1OC(C)=O	43606084	WFALVGHRLRIEFX-WWJBTQAHSA-N	407.683	7.488	30	1	HKEF	
COc1cccc([C@H](CCC#N)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1	142034763	JIDCFYFSFVIJAF-IBGZPJMESA-N	415.522	5.527	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1	238731248	GEDIPNYUUCCFOC-MHZLTWQESA-N	422.738	9.684	30	1	HKEF	
CCCCC/C=C/CCCCCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O	238787941	LZEAIEMZXDHOKL-JXSPYEIYSA-N	420.634	6.909	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257560045	UXZUVQIJAAGGNS-MDYHASDWSA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)C3=CC[C@]12C	261519367	JMTGPYQQNHOZAL-FHIBIUEASA-N	414.630	5.459	30	1	HKEF	
CCCCCCCCCCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279516	JZROSDPNUUVDRU-UHFFFAOYSA-N	415.574	8.395	30	1	HKEF	
C[C@@]1(c2cccc(CCC=O)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328241	BMPGDYCEGWVHGE-RDGATRHJSA-N	422.427	5.076	30	1	HKEF	
CCCCCCCCCc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N[C@H]1CCOC1=O	587627514	ZWXVNTBEHWIUIY-IBGZPJMESA-N	418.965	5.468	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCC(=O)/C2=C\Nc2cccc(OC)c2)N1	962946707	AGLBJAKGMXVIJS-CVXOKHKXSA-N	415.537	5.045	30	1	HKEF	
N#CCC[C@@]1(c2c(F)cc(C(F)(F)F)cc2F)c2c(F)cccc2C[C@H]2CCCN21	963095896	DIUZVYRZDZCSQT-VFNWGFHPSA-N	424.388	5.691	30	1	HKEF	
Cc1csc(N/N=C(/C=C/c2ccc(Cl)c(F)c2)c2nc3ccccc3[nH]2)n1	1857608684	OFDLEQFXCXLEHS-FWHGHQAUSA-N	411.893	5.650	30	1	HKEF	
C=C(C[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356406590	ABTDMVGTVHLKEM-JWJRZTHOSA-N	414.674	6.526	30	1	HKEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2SCCc1ccccc1	27986424	IFVPIDGDWGJNFB-XISQYIGNSA-N	420.618	5.818	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@@H](C[n+]1ccccc1)OCC	38143159	VRLDBYSBYNKBLK-AREMUKBSSA-N	406.675	6.877	30	1	HKEF	
CC(C)c1c([C@@H](C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O	40584945	QLBYCVYQWDUEDU-FQEVSTJZSA-N	403.551	5.737	30	1	HKEF	
CCCCCCCCCCCC[n+]1c(N)n(CCc2ccccc2)c2ccccc21	43799973	VWJRPLUMMMHGCF-UHFFFAOYSA-O	406.638	6.675	30	1	HKEF	
CC(C)[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	103285009	KZNKAMDCACYYRB-WUSAYJNOSA-N	412.577	6.650	30	1	HKEF	
CC[C@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	135633048	MKGZDUKUQPPHFM-HQNFRBSSSA-N	410.686	8.009	30	1	HKEF	
C=C(C)[C@](C)(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	152924112	UODUGODPKOETER-JVTWQERESA-N	424.713	8.111	30	1	HKEF	
CCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OCC)cc1	169336593	KKUKOFLNNYCXCX-UHFFFAOYSA-N	404.591	6.902	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H](OC(=O)/C(C)=C\C)[C@@H]1C3	238781857	MVZBZTPRPXSZCI-MYSJGHLLSA-N	400.559	5.528	30	1	HKEF	
CSc1ccc(C(=O)/C(=C/c2ccccn2)c2ccc(Cl)c(Cl)c2)cc1	1857593842	ZSRRSBJSKZQXOC-QGOAFFKASA-N	400.330	6.534	30	1	HKEF	
CC(C)CC[C@]1(O)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C	2356514347	DPIBIFVQNOPWRB-XVYDTUAOSA-N	412.614	5.680	30	1	HKEF	
CCCCCCC=CCCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1	2356766574	OTBMLOFKTFBJOH-RUZDIDTESA-N	412.658	8.457	30	1	HKEF	
O=C1C[C@@](c2ccccc2)(c2ccncc2)OC(O)=C1SCCc1ccccc1	5934155	MULOCDSGDPPMFV-XMMPIXPASA-N	403.503	5.018	30	1	HKEF	
C=C(C)[C@@H]1Cc2c(c(C(=O)[C@H](C)CC)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1	14585980	KGQQWXVECQTEJR-KDOFPFPSSA-N	404.462	5.274	30	1	HKEF	biogenic
O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3ccncc3)c21	26642438	YERCBHHKXZOSHH-UHFFFAOYSA-N	407.425	5.191	30	1	HKEF	
CCCCCCCN(CCCCCSc1ncnc2nc[nH]c12)C(=O)NC(C)C	36331595	HSIHEAKOAYWNSX-UHFFFAOYSA-N	420.627	5.006	30	1	HKEF	
CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC=O)CC[C@H]21	95604949	CGQWUYOPAIRUAK-LBQFLQTFSA-N	408.582	6.120	30	1	HKEF	
CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)C	96932793	NTUACFQFFCWGOR-UHFFFAOYSA-N	405.713	5.436	30	1	HKEF	
CC(C)[C@H](C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621263	ZPODYVOEXOEZAC-GTYSVAQVSA-N	414.674	6.622	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587067329	UWAIMLLVVSEHJG-UHFFFAOYSA-N	413.624	5.706	30	1	HKEF	
Cc1c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cnn1-c1ccc(Cl)cc1	587076650	YDLWFSSJBODQNC-UHFFFAOYSA-N	401.779	5.268	30	1	HKEF	
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cccc(C#N)c2[nH]1	587122130	RHLIKVNFJNJWEV-UHFFFAOYSA-N	400.385	5.432	30	1	HKEF	
C=C(C)COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587593975	JTRWWVJHDAKMRR-DHLKQENFSA-N	418.445	5.059	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1cc(OC(F)(F)F)ccc1Br	587915119	RZQCKMJBEWJTLE-UHFFFAOYSA-N	419.624	5.604	30	1	HKEF	
CCCCCCC=CC[C@H](CCc1ccccc1)CC[C@H](CCN)CCC(=O)O	2356329910	CDRLCYYCAGZCRV-RPBOFIJWSA-N	401.635	6.762	30	1	HKEF	
CC(=CC=C[C@H](C)[C@@H]1C[C@@H]1CCCC(=O)O)CCC[C@@H](C)CC#CBr	2356393879	WCOJTKTTYBPGPG-ANULTFPQSA-N	409.408	6.568	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356761593	QCHAAVBXLBQKTJ-TYXVARKXSA-N	424.669	7.332	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)[C@H]2SCCS[C@H]2C1=O	6002803	AXFPIUJESBLGJQ-MBTNQKKPSA-N	404.641	5.471	30	1	HKEF	
COc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1	13859726	PUHDIFITVGFLPK-UHFFFAOYSA-N	400.481	6.821	30	1	HKEF	
CCCCCCCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl	36126907	YSXFNZPBPMYXPS-UHFFFAOYSA-N	407.385	7.136	30	1	HKEF	
C[N+]1(Cc2ccccc2)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	101504998	ZSWGXUNSYOUQRE-WAVZWVSBSA-N	421.608	6.474	30	1	HKEF	
Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2Br)c(C)c1	103259648	IYLHSSZRHNWFDO-UHFFFAOYSA-N	424.298	5.470	30	1	HKEF	
CC(C)CCOCC[C@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	194953560	OJIDHJLYRQQCMJ-WVPNVVJHSA-N	416.602	5.364	30	1	HKEF	
C=C(CCCC(C)(C)O)[C@H]1C/C=C(\C(=O)OC)CC/C=C(/C)CC/C=C(\C)CC1	238779978	XZCDHJHKPRCMJX-MZFMWBAISA-N	402.619	6.836	30	1	HKEF	
N#Cc1cccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12	587064156	NJNZWILCKMWXOO-UHFFFAOYSA-N	412.880	5.789	30	1	HKEF	
C=C(Cl)COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587677960	BJRHOABYWARSNW-RBZFPXEDSA-N	424.741	5.517	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1	587913882	MINNJEGXKBTTEW-UHFFFAOYSA-N	415.842	6.379	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1	587944882	JHKZTCPBVIXFDA-UHFFFAOYSA-N	419.427	6.485	30	1	HKEF	
COc1ccc(N/C=C\C(=O)c2c(-c3ccc(Cl)cc3)nc3ccccn23)cc1	1857770184	DSYPLWJQEOMVBF-YPKPFQOOSA-N	403.869	5.472	30	1	HKEF	
CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C([C@H](O)CC4=O)[C@@]3(C)[C@@H](O)C[C@H]21	1911576850	TVDIFPWLPHKASG-VMFLZRSCSA-N	414.630	5.437	30	1	HKEF	
Cc1ccc(C)c(/N=C2\C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)c1	1911585100	IOIOLBXQFLJLQS-FVDSYPCUSA-N	411.505	5.026	30	1	HKEF	
CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356406022	KLUQJMMSZCPRPX-QROIBDTJSA-N	414.630	5.747	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(N)C1=O	2356795528	MEBKDFRQMJTYET-RLXGTLHVSA-N	412.618	5.900	30	1	HKEF	
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)[C@@H](O)[C@H]1O	18101877	OQQHXXWYMQPCJH-SZPZYZBQSA-N	412.578	5.031	30	1	HKEF	
CCCCCCCC/C=C1\C[C@H]([C@H](CO)OC(=O)CCCCCCCC)OC1=O	34800427	WAXUSWRZNQYUAJ-WIVRNPGZSA-N	410.595	5.634	30	1	HKEF	
CCCCCCCCCC[C@]1(C)SC(=O)C(CCC)=C1OCc1ccccc1	38141814	KYCIIPKBULHGEK-VWLOTQADSA-N	402.644	7.820	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CS)C(=O)O	40165416	UBCKUGRWFMEXIF-WONWMLGISA-N	407.620	5.631	30	1	HKEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)Cc4cccc5ccccc45)[C@@H]3C[C@H]12	103223855	ZONYRESIFZJCPA-DLIWKRTASA-N	418.533	5.238	30	1	HKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)Cc4cccc5ccccc45)[C@@H]3C[C@H]12	103223858	ZONYRESIFZJCPA-QWGQCTHZSA-N	418.533	5.238	30	1	HKEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2	104071271	SGQAKRLXMUGIGM-XXBRTLJISA-N	417.889	5.220	30	1	HKEF	
C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C	198884993	JQVANXRIXMMSKB-LXZIDKIQSA-N	422.565	5.127	30	1	HKEF	in-vitro
N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2c1	587028697	ZHVYEUYZMPXVNY-IPELMVKDSA-N	424.957	5.224	30	1	HKEF	
N#Cc1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2cc1C(F)(F)F	587029008	DGXHQRKQRLUPJE-UHFFFAOYSA-N	400.385	5.156	30	1	HKEF	
CCCCOc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cc1Br	587067410	YTCFUJFRVNJFOJ-UHFFFAOYSA-N	417.734	5.866	30	1	HKEF	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)cc(Cl)c3[nH]1)[C@@H]1CC=C[C@H]21	587271920	LISLRJTYVLKXKX-KSMMKXTCSA-N	405.845	5.131	30	1	HKEF	
C[C@H](CC#N)[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337958	SMNAUENUWJCHKR-JQRIVJTKSA-N	419.427	5.475	30	1	HKEF	
C=CCOc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587352159	NWTFIMURBVDXIN-ZCYQVOJMSA-N	404.437	5.370	30	1	HKEF	
C=CCc1cc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)ccc1O	587366965	SIOTWHXNXNRRTC-UHFFFAOYSA-N	407.469	6.758	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735288	VOFKYLJIIMNNCF-IQMFZBJNSA-N	421.313	5.286	30	1	HKEF	
C=C(C)[C@H]1C[C@]23C(=O)C(C(=O)[C@H](C)CC)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O	1642676759	YXDKLGOZAYTTHF-LRSCJBHTSA-N	412.570	5.537	30	1	HKEF	
N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2C(F)(F)F)cc1	1911571915	GQHXNINWKHKBDR-CCEZHUSRSA-N	420.434	5.819	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(=O)[C@@H](C)CC	2356475955	WMSWIRUSDBIJAR-XXNSQIBZSA-N	404.591	6.166	30	1	HKEF	
C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	27420216	JEWYYHKAARSEJX-DQPWZVEVSA-N	408.582	5.747	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C\C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	100769825	JWUBBDSIWDLEOM-MEDVSZHJSA-N	400.647	6.734	30	1	HKEF	endogenous,in-man
NCCCCCCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O	101642652	ARVQLWVLFZHSHA-UHFFFAOYSA-N	400.522	5.145	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3csc4ccc(C)cc34)cc2=O)C(CC)(CC)C1=O	102808289	LUYKRAVVBQMWTA-UHFFFAOYSA-N	408.519	6.150	30	1	HKEF	
C=C[C@@H](C)[C@@H](CC)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621387	DPYKOZVWDOMMAH-ZPKUEAHYSA-N	412.702	7.801	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336059	XNCJSOWBABZTCX-KIFXHHALSA-N	421.855	5.610	30	1	HKEF	
CCCCCCCCCCc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587364818	DXWPBYORMDGAFV-UHFFFAOYSA-N	415.577	8.340	30	1	HKEF	
C=CCOc1cc(Cl)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587507716	RVYGCYBJMTYZDN-OAQYLSRUSA-N	412.913	5.889	30	1	HKEF	
Cn1cc(-c2[nH]c3cc(Cl)c(F)cc3c2-c2ccccc2)cc1/C=C\C(=O)NO	587631773	SYZAJVKDDVNEDD-FPLPWBNLSA-N	409.848	5.152	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1[C@H](C=O)SCc1ccccc1	963187100	HMVPJGKRUUSROQ-ZNZIZOMTSA-N	412.558	5.352	30	1	HKEF	
CC(C)Oc1ccc(-c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1	1857768069	ZLSPWWFYDZMART-UHFFFAOYSA-N	401.897	6.064	30	1	HKEF	
C[C@@H](C=CC[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356413956	CLJMBUJDDWPCLN-OOZFBWTNSA-N	410.598	6.214	30	1	HKEF	
CC(=CCC1=CC(=O)C(C)=C(C)C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	2356427412	ZPVFWTSVFVOTQH-FGZHOGPDSA-N	414.674	8.177	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O	2356519278	UOHNARRKDSHFLD-ZBCLPUICSA-N	410.642	6.654	30	1	HKEF	
C/C(O)=N\c1cccc(-c2ccnc3c2C[C@@](C)(/C(O)=N/Cc2ccccc2)O3)c1	61927836	AUDOKFQDQYTATF-DEOSSOPVSA-N	401.466	5.207	30	3	HKEF	
O=C(O)CCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	27987063	SGDYLGFCKAARFJ-XAYXJRQQSA-N	420.597	5.984	30	1	HKEF	
Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccccc3N)c2)c1	28477569	VYEWLNOTWPPYMG-PKNBQFBNSA-N	414.549	5.389	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1	36349502	QCTSKNGWRRPLRE-VAWYXSNFSA-N	417.634	7.680	30	1	HKEF	
CCCCCCCCCC(=O)OC[C@]1(C)Cc2ccccc2C(=O)N1c1ccccc1	72181865	RSYUXPLZJCHQND-MHZLTWQESA-N	421.581	6.332	30	1	HKEF	
CC(C)=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)/C=C/c1ccc(N(C)C)cc1	103191185	PABUNOSRCAUZTO-FMIVXFBMSA-N	421.537	6.002	30	1	HKEF	
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccsc1	103874769	LHGMGFHGFBTRRV-PMIVHWTLSA-N	403.544	5.162	30	1	HKEF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c(F)c2)c1	587146989	DVVOCLFSNJVDRO-UHFFFAOYSA-N	421.815	5.268	30	1	HKEF	
C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC	587597935	SOZSOURHYPBMEO-RDGATRHJSA-N	418.445	5.059	30	1	HKEF	
CC(C)Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)F	587625649	IJZANSONPYIDOI-UHFFFAOYSA-N	405.260	6.149	30	1	HKEF	
COc1ccc(C(=O)Cc2ccccc2C)c(C#Cc2cc(Cl)ccc2OC)c1	587901544	HZBLHVYUGJHWGZ-UHFFFAOYSA-N	404.893	5.491	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(Cc2ccccc2)n1	587902516	GNAODWFTFFKIDY-UHFFFAOYSA-N	400.865	5.389	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cncc(C)c2[nH]1	587964591	DMFXPOVGEXQYLQ-WTTDYEJESA-N	407.602	6.203	30	1	HKEF	
O=C(/C=C\Nc1ccc2ncccc2c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12	1857772395	YLSJJOHIVIHQDC-OWBHPGMISA-N	424.891	6.011	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	2356544045	AISGRNAXIWVGKW-FDGDPGLCSA-N	424.537	5.019	30	1	HKEF	
C/C(=N\OCC#N)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1	13743622	WULDPTYAYLVPBD-YRXLECQKSA-N	402.541	5.162	30	1	HKEF	
Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C	13794357	IRYDQALSBKMVMT-WEMUOSSPSA-N	421.581	6.610	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O	15212486	FPUREMWTZVLZBZ-NYHFZMIOSA-N	424.493	5.307	30	1	HKEF	biogenic
CCCCCCCCCCCCCC[C@H](CNCC(=O)O)NC(=O)OC(C)(C)C	43871849	SSGWELTUDYENLU-HXUWFJFHSA-N	414.631	5.645	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C\C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CCCC(C)(C)O	100218077	JWUBBDSIWDLEOM-FCDFZVKRSA-N	400.647	6.734	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(/C(=C/c3ccc(F)cc3)c3cccs3)nc2c1	587163492	KAOQUFQYYNDGDB-OVCLIPMQSA-N	424.298	5.987	30	1	HKEF	
CCCCCCC/C=C\Cc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587366444	ULDSTJJOWZTPGE-KTKRTIGZSA-N	413.561	8.116	30	1	HKEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(OCc2ccccc2)c1	587904758	WESSHETYWAGNAK-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cccc(C#N)c2[nH]1	587949488	UXGCCQBMTSUQQO-TVTNDZMWSA-N	401.510	5.719	30	1	HKEF	
Cc1cc2c(cc1F)[C@@]1(NCC2)C(Nc2ccccc2)=C(Cl)C(=O)c2ccccc21	962298401	LPYNRPBRTHTZHW-RUZDIDTESA-N	418.899	5.282	30	1	HKEF	
COc1cccc([C@@]2(CCCCC#N)c3cccc(F)c3CCN2[C@H]2CCSC2)c1	962715130	VEYSGEKYLKGGKY-CPJSRVTESA-N	424.585	5.525	30	1	HKEF	
CCOC(=O)[C@@H]1CCC[C@H]([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)C1	963197875	UHUCMNKKDSXZKR-VRUIKYSZSA-N	402.538	5.220	30	1	HKEF	
CC(C)c1cn(CCCCCCNC(=O)CS)c2cc(Cl)c(Cl)cc12	1772618620	PBBTYDPOODYLAA-UHFFFAOYSA-N	401.403	5.678	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCC[C@]1(O)C(=O)C=C[C@@H](O)[C@H]1O	2356333820	WSLKVXXQIATOBK-GPXOXTDOSA-N	408.623	5.396	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356380346	BNJAEYBJKIOONR-STIYEXJSSA-N	424.713	7.801	30	1	HKEF	
C=CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@H]12	2356657311	AZZVQRJUIXNDDK-XKTJFTDLSA-N	424.669	7.532	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@@H]1OC(=O)[C@H](C)CC	2356665292	AZVKLIRHDVAFGU-AYFCKGSDSA-N	418.574	5.040	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(=O)c4ccccc4)=CC[C@H]32)C1	2356668161	GUHOJWMKULSAET-NBYJONQWSA-N	418.577	6.300	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356737250	GATMSTNVKBBVAI-WLUWOFFCSA-N	406.654	7.993	30	1	HKEF	
CCCCCCCC(=O)CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/C=C/CCCC(=O)OC(C)C	14953223	XXUPXHKCPIKWLR-CJDCAEALSA-N	424.622	5.122	30	1	HKEF	
CCCCOC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1	27986339	LWYFUFDBPAHNMH-XNTDXEJSSA-N	418.577	6.889	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](CC)C(C)C	38791901	SGDMQAPHDOAHCO-HAGFTUHFSA-N	410.686	8.031	30	1	HKEF	
CCCCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1	72112116	AANDSTDCJGVJLU-UHFFFAOYSA-N	401.618	7.315	30	1	HKEF	
CCCCCCCCCCCCOc1cccc([C@]2(OC)NC(=O)c3cnccc32)c1	73389216	GYRDHKFYUFZKCL-AREMUKBSSA-N	424.585	5.972	30	1	HKEF	
CC(C)COc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1Br	586964832	LZCHRYMJGRYOPN-UHFFFAOYSA-N	416.344	5.524	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c12	586973950	AIPIEJWUAMEQAP-UHFFFAOYSA-N	402.466	5.219	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2ccc(OCc3ccccc3)cc2[nH]1	587228315	NSQSTYHRMXYITK-UHFFFAOYSA-N	407.558	5.551	30	1	HKEF	
CCCCCCCC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2	653794397	IILRSVKDTKPCMB-KYPHJKQUSA-N	400.603	6.239	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCc2ccc(F)cc2)(c2cccc(C#N)c2)N1	962953896	WODHDKLJFDPKLY-FIPFOOKPSA-N	423.535	5.979	30	1	HKEF	
CC(C)=CCCC(C)=C[C@@H](O)CC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O	2356561883	ITPMCPADGKSIBU-RUZDIDTESA-N	410.598	6.518	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCC=CC(=O)C=CCOC(C)=O	2356603973	MPWWBWJESGEYGS-UHFFFAOYSA-N	418.662	8.049	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]12C	2356630267	IYPOYTOMWGNYHY-PFBNBKNASA-N	414.630	5.747	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@H]1OC(=O)[C@H](C)CC	2356665294	AZVKLIRHDVAFGU-QVZNZTAZSA-N	418.574	5.040	30	1	HKEF	
C/C(=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CC/C=C(\C)Cc1cc(C)co1	13430953	BNCKLSYUMPIDKU-RMYBHBTPSA-N	422.565	6.671	30	1	HKEF	
COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](Cc2ccccc2)CC1(C)C	26822407	WJHAGGKJQWLGQN-OWJXZEBJSA-N	418.577	6.339	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)C(=O)Nc1ccc(C(=O)OCC)cc1	44386241	HUIFVZXXYFVZMD-UHFFFAOYSA-N	417.590	6.462	30	1	HKEF	in-vivo
C#Cc1cccc(Nc2nc(N)nc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)c1	49072520	ZCRINIKANCTMRT-UHFFFAOYSA-N	408.292	5.163	30	1	HKEF	
Cc1cc(C2=NNC(=O)C[C@H]2C)ccc1/N=C1\CCCC(O)=C1Cc1ccccc1	100910357	FGQFOOWYVIPTEH-JMBSQFONSA-N	401.510	5.166	30	1	HKEF	
CCCCCCCCOC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	139301234	QUMAPPHGFSOVTH-IBGZPJMESA-N	413.345	6.445	30	1	HKEF	
Clc1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)c(Cl)c1	169311978	MBZWDCYRIPRIEU-AUEPDCJTSA-N	414.321	5.749	30	1	HKEF	
CC(C)[C@H](C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621398	NTJZUWWTNLXHQE-XMDNYBHCSA-N	416.690	6.702	30	1	HKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C	255221358	JMMXUZHDCKJTTI-KFSXYIFSSA-N	424.713	8.543	30	1	HKEF	
Cc1nn(-c2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)c(C)c1Cl	587065610	TYPJVFCZXSXMLD-UHFFFAOYSA-N	415.806	5.576	30	1	HKEF	
Cc1cc(Br)c2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2c1	587231400	WVDRPSVWESDHTA-UHFFFAOYSA-N	418.298	5.180	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550916	ZIJVWANJNHDIRZ-HCLVMJGWSA-N	405.837	5.073	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(/C=C/C(=O)NO)n(C)c3)c(-c3ccccc3)c2c1	587640898	CNUUBZVVYOQHRK-HVJHFUJKSA-N	413.521	5.873	30	1	HKEF	
CC(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1	1857556390	QFUVOWCWLWLPLV-ARKBFRDHSA-N	417.553	5.190	30	1	HKEF	
Cc1ccc(/C=C/C(=O)c2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c2C)cc1	1857596623	LLXFALOBJMGLPI-OUKQBFOZSA-N	418.543	5.623	30	1	HKEF	
CC(C)(C)c1cc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)cc(C(C)(C)C)c1	1911576179	WPZMXTRGJFWKNY-UHFFFAOYSA-N	422.569	5.457	30	1	HKEF	
C=C[C@H](O)C#CC#C[C@@H](C=CCCCCCCC)OC(=O)Cc1c[nH]c2ccccc12	2356497477	PCBVETCLGQWQIE-BJKOFHAPSA-N	417.549	5.093	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(C)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2356514342	DKEYBVYGENRHLN-MZNJEOGPSA-N	422.521	5.909	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356607513	KLBGJWZOEBVXJL-ZDUJNYJPSA-N	414.718	8.025	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@@H](C)CC	2356608571	BXCKGCSPEZRDSF-JIMJEQGWSA-N	410.727	9.109	30	1	HKEF	
C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C	13862287	TXZPROJVVZKUCS-VVZHRXSXSA-N	419.613	5.592	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN(CC)c1ccc(C(=O)O)cc1	43599108	IDZZQQALEWGWKY-UHFFFAOYSA-N	417.678	8.473	30	1	HKEF	
COc1cc(C)cc(-c2c(-c3ccc(-c4cccc(C(C)=O)c4)nc3)cnn2CC#N)c1	45287414	JEWCFXUJQAKYEX-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)C	140478718	TZPXVFBTQVLCLG-UHFFFAOYSA-N	410.727	9.398	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	169326574	IAAYFIPBUCNVKG-SNOAHYEVSA-N	403.353	6.188	30	1	HKEF	
C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OC(C)C)c2ccc(O)c(OC)c2)c(OC)c1	206028370	AKKUXKMHUXEOQO-QMHKHESXSA-N	416.514	5.080	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505036	SHKSHCGWGVIHIF-SIKLNZKXSA-N	410.311	5.359	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(C(F)(F)F)c1F	587893147	VBUIWVBLEQQABT-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc(F)cc21	1772651000	NPUZBPKKZIRUSJ-UHFFFAOYSA-N	402.554	5.480	30	1	HKEF	
C=CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1	1857555972	YIORKLMYORJTNE-UHFFFAOYSA-N	415.465	5.155	30	1	HKEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]1C(C)=C[C@H]1CC(C)=CC[C@H]12	2356431944	LBYDPIJWXFEKAF-JSRHDLAKSA-N	412.570	5.079	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@@H](OC(=O)C(C)=CC)C3	2356482026	FYVXMHJKDSXVAE-NFUQSYIISA-N	400.559	5.528	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@H]1CC3=O)C(C)C	2356762426	XNNFSCUGVQFHNA-YNPCYFJQSA-N	412.658	6.878	30	1	HKEF	
CN1OC[C@@H]2CN(CC3CCCCC3)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21	199354259	AYPZHPUJXPKSDD-QKDODKLFSA-N	415.581	5.414	30	3	HKEF	
S/C(=N\C1CCCCC1)Nc1ccc(-c2nnc(S)n2-c2ccccc2)cc1	29412930	CJFIWMGRTXFFOD-UHFFFAOYSA-N	409.584	5.253	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CC)CCCO)C[C@H]1O	58540894	UFMQDCNQCUYRNR-KIUATLEZSA-N	416.646	5.562	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)O	102181563	LRIRPGLVJGPHCK-KTKRTIGZSA-N	422.738	10.010	30	1	HKEF	
CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccccc1	103245865	DXRQZUHPJZHMKP-MHZLTWQESA-N	414.524	5.426	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936909	RCXORQWZHHYMBR-UURCAQSYSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(C)C(=O)C(C)=C(O)C(C(=O)O)=C1C	535385293	BAJLPQKQXYOBIY-MNPZXIHOSA-N	400.559	6.618	30	1	HKEF	in-vitro
C#CCC1(c2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)CCCCC1	586878810	LRMYOQHDEQHYNU-UHFFFAOYSA-N	412.493	5.514	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC(C)C	587522374	LMMBSXXDMYNFGL-HSZRJFAPSA-N	406.522	5.796	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#Cc2ccccc2)s1	587611963	HXCZHUMKGNCREK-ZEQKJWHPSA-N	424.477	5.556	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(C#N)(c3ccccc3)CC2)N1	587733049	NGMAHUKWBJKRLE-IYJORBIASA-N	413.334	5.353	30	1	HKEF	
C=C(C)COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587793964	OLNUMDABNHMHEI-ZSEKCTLFSA-N	420.322	5.175	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccc(F)cc2)c1	587895358	FZXFHYMXQPSNTJ-UHFFFAOYSA-N	412.291	5.510	30	1	HKEF	
Cc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cs1	587897767	SVTAZMDQTBSZJY-UHFFFAOYSA-N	415.345	5.136	30	1	HKEF	
CC[C@@]1(c2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963184973	DKOVBTQUTIPNRX-DQEYMECFSA-N	421.371	6.770	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)c1ccc(F)cn1	963197434	STZZZIOOQHWOHD-IXCJQBJRSA-N	419.503	5.636	30	1	HKEF	
Cc1ccc(NC2=Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857543648	CHCQVOGMNLLFKQ-HXUWFJFHSA-N	403.835	5.522	30	1	HKEF	
C=C[C@]1(C)CC2=C(OC(C)=O)C(=C)[C@]34O[C@]3(CCCC4(C)C)[C@@]2(C)[C@H](OC(C)=O)C1	2356337811	CXMZKQKACNYSNC-XXLKIAMFSA-N	414.542	5.015	30	1	HKEF	
COC1=CC(=O)C(O)=C(CCCCCCCC=CCCCCCC=CC(=O)O)C1=O	2356471054	JHIASQUVYZBQHP-UHFFFAOYSA-N	418.530	5.359	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	2356573117	AIPIOTMFPXYEQS-USTDGJQMSA-N	412.702	7.779	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1CC3)C(C)C	13375202	QRYJQLCJIPGQPY-JIQVNKIUSA-N	409.658	7.342	30	1	HKEF	biogenic
C=C(C)CCC[C@]1(C)C2=CCC[C@](C)(C[C@H](O)C3=CC(=O)O[C@@H]3O)[C@H]2CC[C@H]1C	28826859	DHXYKYMKHPSUTA-CIOZSFFASA-N	402.575	5.064	30	1	HKEF	
COc1ccc2cc([C@H](C#N)OC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)ccc2c1	38938710	ZSZVYNGBRKTWKV-AOIWGVFYSA-N	404.293	5.547	30	1	HKEF	
COc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2	42965225	GNJHXXHKZSMLJI-OAQYLSRUSA-N	400.881	5.710	30	1	HKEF	
O=C(Nc1cccc(C(F)(F)F)c1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68575730	UOTHNNMPICHGKG-UHFFFAOYSA-N	407.154	5.317	30	1	HKEF	biogenic
Cc1ccc(S(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Cl)cc2)cc1	101513087	ISCPTPQEEIRIRJ-DEDYPNTBSA-N	416.951	5.716	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2cccnc2)/C1=C(/O)OC(C)C	103995505	IJDDNWKMMXKMAG-ZCLJSIPYSA-N	402.494	5.235	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936845	NFRXSIOHGADFRG-QUOSIAOJSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255224272	KWSAGEUCYXRPTA-QGTGJCAVSA-N	424.713	7.801	30	1	HKEF	
Nc1sc(C#Cc2ccccc2)c(-c2ccccc2)c1C(=O)c1ccc(Cl)cc1	299828336	UQDMDVPLHYKIGW-UHFFFAOYSA-N	413.929	6.282	30	1	HKEF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587114380	SRBWPQSTBMIPNH-SECBINFHSA-N	423.307	5.977	30	1	HKEF	
N#Cc1cc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2cc1C(F)(F)F	587162029	BHYSBZYHBGRQKG-UHFFFAOYSA-N	424.357	5.512	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3CC[C@@]21C)CC7	587216290	YWUYHDBTGHGRIB-VWRUUNLGSA-N	423.600	5.880	30	1	HKEF	
COc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)c1	1772601698	SDUVFYBURHSFJE-CSKARUKUSA-N	416.502	5.514	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	2356599905	QHZOQGPHNIEZFK-BFNILCHOSA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21	2356609271	UCFODWZMIGVIHI-KKBNPIJHSA-N	412.702	7.635	30	1	HKEF	
CC(C)C[C@@H]1O[C@@H]1[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356645398	OTLGIMRBKLQCNY-AOYZEGOVSA-N	416.646	5.491	30	1	HKEF	
Cc1ccc2cccc(Oc3ccc(/C(=N/O)Nc4ccc(C(C)C)cc4)cn3)c2n1	72184131	KCCMALNVLCEHIY-UHFFFAOYSA-N	412.493	6.102	30	1	HKEF	
CC(C)(C)c1cc(/C=C/C(=O)c2c(O)[nH]c3ccccc3c2=O)cc(C(C)(C)C)c1O	96938802	HLUWSAABHLALPE-VAWYXSNFSA-N	419.521	5.430	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3)C(C)C	238752325	JZFNKAMRJSGWIF-BJPWBBJMSA-N	411.674	7.134	30	1	HKEF	
C[C@H](c1nc2cccc(C(F)(F)F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130366	SPRZRQYFTGSGOK-RXMQYKEDSA-N	414.712	5.916	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Oc2ccccc2)c1	587904186	DWPWCFFVQNZYCT-UHFFFAOYSA-N	413.698	6.303	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2cc(C(=O)O)cc(Cl)n2)cc1	587907752	PEXWNPYWMFTBEM-UHFFFAOYSA-N	414.244	5.287	30	1	HKEF	
Cc1cc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(F)cc1Cl	963189731	MCQASYIBDPJGSI-DQEYMECFSA-N	404.916	6.174	30	1	HKEF	
CC(C)=CCc1cc(C(=O)C=Cc2ccc3c(c2)OCO3)c(O)c2c1OC(C)(C)C=C2	2356661051	XQZPGKOIRKWRAA-UHFFFAOYSA-N	418.489	5.710	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C	2356743842	HKMNNTWBKGKUAB-ABCXVOCLSA-N	410.730	9.674	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOCC[N+](C)(C)C[C@@H](O)CO	38143168	NKTMULHSCQCMGG-RUZDIDTESA-N	416.711	5.694	30	1	HKEF	
CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1cccc(Cl)c1	49114904	AADCSVDRPUOIIJ-UYMBLXCVSA-N	407.322	5.584	30	1	HKEF	
CC(=O)CCc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1	66259658	QPIZRQOUWYLBJS-UHFFFAOYSA-N	400.482	5.210	30	1	HKEF	
Fc1cc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2cc1Br	586911446	YTADMLGCMUGVIZ-HXUWFJFHSA-N	423.326	5.114	30	1	HKEF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587072014	ONDDPMBKQBETPD-WUVPLVHZSA-N	407.304	5.979	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(CC#N)s1)CC2=O	587495754	STRIRUHOCGTIQC-DEOSSOPVSA-N	403.503	5.381	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccccc3)cc(C(=O)O)c2c1	587909124	QTEZFZHJZBSBNM-UHFFFAOYSA-N	413.860	5.662	30	1	HKEF	
N#Cc1cc(Cl)c([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(Cl)c1	962704479	LAOMQNJDBPHCAG-RNODOKPDSA-N	407.341	5.457	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)c(F)c3)no2)cc1	1857573802	BXIZOAFMLBBSBY-AWNIVKPZSA-N	417.411	6.095	30	1	HKEF	
C=C(C)[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@H]2C(C)(C)CCC[C@]32C)C1	2356349947	RCKVQCIIGWDRSO-NSRZTLNASA-N	410.730	9.364	30	1	HKEF	
COc1ccc(C#Cc2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)cc1	12476947	BYWWORRXOISHGM-UHFFFAOYSA-N	415.514	5.406	30	3	HKEF	
CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1	49762288	XPHSYXBWDXNBSX-LGUFXXKBSA-N	414.521	6.928	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	49881798	NFSVGWISRPLYOZ-AYFYVUBVSA-N	418.662	5.571	30	1	HKEF	biogenic
O/N=C(/c1cccnc1Oc1cc(Cl)ccc1Cl)N1Cc2ccccc2C1	72179971	WXYCISKWBDFKNA-CLCOLTQESA-N	400.265	5.332	30	1	HKEF	
CCCCC/C=C\C/C=C/CCCCCCCC1=C(O)C(=O)c2ccccc2C1=O	95596530	PJEXDIZMYBYENU-IXWMQOLASA-N	408.582	7.691	30	1	HKEF	
Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1	96915070	OQXHJJXTCWHRGN-ZMOGYAJESA-N	408.979	7.308	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](OC(=O)/C(C)=C/C)[C@@]4(C)C(=O)OC)[C@H]2CC[C@@H]1C3	238736854	SEMFQYKCRSWLHK-OTUNYQTCSA-N	414.586	5.616	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccc(F)c(C(F)(F)F)c1	299847938	SXENUVWNHXEBBV-JUYAQVABSA-N	407.407	5.038	30	1	HKEF	
C[C@@H](C#N)c1cccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1	587186932	ARHKWGLIFSTDQY-VIFPVBQESA-N	410.193	5.518	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OCCC	587523703	OOMYKLLEBDCZAO-XMMPIXPASA-N	420.549	6.188	30	1	HKEF	
COc1cccc([C@H](c2c[nH]c3cc(C#N)ccc23)c2c[nH]c3ccc(C#N)cc23)c1O	1911584654	FCFGNAORPZZPPU-RUZDIDTESA-N	418.456	5.287	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356309057	VHVYGWHTXBBBLX-IPVFLDMMSA-N	422.641	5.960	30	1	HKEF	
CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@@H](C)C(C2=C(O)[C@H](C)N(C)C2=O)=N1	2356344134	ZZLORXCOISZFNX-LNRXMEIDSA-N	408.586	5.068	30	1	HKEF	
C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCC1	2356475934	VXRPJKGIDFYDRR-ZQUNVFTGSA-N	412.658	6.666	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356569056	HTCJGXGLMIWOCW-KWXPLWQZSA-N	414.674	6.526	30	1	HKEF	
CCCCCCC[C@H](C)CCCCC[C@@H](C)CCCCCCCCCCCCCO	2356626018	HQEKHFMMNLLASU-VMPREFPWSA-N	424.798	10.243	30	1	HKEF	
C=CC(C)(C)[C@@]12CCN(C)[C@H]1[N+](=O)c1cc(Br)c(CC=C(C)C)cc12	2356854527	RPQPSAYPLOFIAE-PZJWPPBQSA-N	404.372	5.493	30	1	HKEF	
CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](C)C(=O)NCCF	36294922	GHGKPXOUKZEHPZ-QXJRDSAXSA-N	405.642	7.634	30	1	HKEF	
O=C(Nc1ccc(F)c(F)c1)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F	68575006	BXHIDYGRIVAQHD-UHFFFAOYSA-N	412.280	5.192	30	1	HKEF	biogenic
CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCO	103227471	ZEPNHIGGJAEZHK-PFONDFGASA-N	408.755	9.917	30	1	HKEF	
C=CC[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/C(C)=C/C[C@H](C)N=C)OC)OC)OC	238746159	WPQAECFNCNCTGZ-GAAPUSCWSA-N	409.611	5.165	30	1	HKEF	
C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	255204730	CXUORUGFOXGJNY-KAROPNKXSA-N	400.647	6.569	30	1	HKEF	
FC(F)(F)c1cc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cc(C(F)(F)F)c1	587110378	SXRMCSATLSEJSA-UHFFFAOYSA-N	412.255	6.210	30	1	HKEF	
C=C(Cl)COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587543825	LSSWHCMUHICEBN-ZJSXRUAMSA-N	422.864	5.401	30	1	HKEF	
N#Cc1ccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)cc1	587586848	KFYWKVXOKCPXIU-ZEQKJWHPSA-N	420.424	5.029	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587775493	RCYPWTWWJDYICY-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
O=C(O)c1cc(Oc2nc3cc(C#Cc4ccccc4)c(Cl)cc3[nH]2)ccc1Cl	1772587591	IRBIGNTWCNZADA-UHFFFAOYSA-N	423.255	5.760	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@H]1C=CN(Cc3ccc(C)cc3)C=C1C(C)=O)C2=O	1857646483	JVYHNLLWXDLDGO-PKTZIBPZSA-N	415.533	5.257	30	1	HKEF	
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]21C	2356347667	KSKDLJICCOWTFY-KRDGKKCTSA-N	422.606	5.056	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3=O	2356426723	HSRKDEUTHACTMM-MIOCQSLNSA-N	424.625	5.833	30	1	HKEF	
COc1cc2oc(C3=C(C)C(=O)C(C)(C)C3=O)cc2c2c1CC[C@@H](c1ccccc1)O2	2356446480	KIJXUIJVDAMXOD-SFHVURJKSA-N	416.473	5.459	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)C[C@@H](C)C[C@]12C	2356566167	WRWGAVHZMRVAHC-FNRKMPGKSA-N	424.757	9.300	30	1	HKEF	
COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2cccc(C(C)C)c2)cc1	72182602	JSIRTDQEEYVASM-UHFFFAOYSA-N	405.498	5.240	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC[C@@H](CC)C(C)C	100783730	RMDJVOZETBHEAR-OIJSCNSSSA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
CCCCC/C=C\C[C@]1(COC(C)=O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC	101991821	FFJWZZQBWBDIJB-RIQVTPJHSA-N	402.531	5.027	30	1	HKEF	
C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	154587491	AVRVYKVSLACIEA-BXSSVVBZSA-N	413.602	5.969	30	1	HKEF	
C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1OC(=O)NCCCC	169315849	NFTZGUMCDSVLSN-URIATDFMSA-N	415.574	5.926	30	1	HKEF	
COc1ccc(/C=N/C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)cc1	299832299	FVQHNUHNYADXED-DTTBUTGZSA-N	403.610	6.948	30	1	HKEF	
CCCCCCCc1c(-c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586991174	LIUWFYNOMXTQTD-UHFFFAOYSA-N	421.540	7.332	30	1	HKEF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587201582	SVOAASXPCYIYHD-UHFFFAOYSA-N	410.440	5.034	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(COc2c(C=O)cccc2OC)c1	587904071	AINWGTCJYQZJEY-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
CCOc1nc(-c2cc3ccccc3o2)cc(-c2cn(CC)c3ccccc23)c1C#N	653717000	GZCMBUTZGIIFMF-UHFFFAOYSA-N	407.473	6.407	30	1	HKEF	
CCCCCCC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@@]2(C)CCC1=O	1857581307	UZEWWJQTFIVUHF-BUIQJFRMSA-N	414.586	5.929	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@H]1C=CN(Cc3cccc(F)c3)C=C1C(C)=O)C2=O	1857629681	FSRCSQIYHAMNKX-NHCUHLMSSA-N	419.496	5.088	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C(=O)[C@H]3O[C@@]312	2356322757	APUOKZOJSMYJCH-BSNKRWHZSA-N	424.625	5.929	30	1	HKEF	
O=C[C@H](CCCCC[C@@H](CC=CCCC(=O)O)Cc1ccc(O)cc1)[C@@H]1C=CCC1	2356352100	MQBWZOLUCQBWDP-QTJGBDASSA-N	412.570	6.094	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H](O)CCCC[C@@H](O)CCCC	2356387122	IXTGCKYQOJVQPL-SVBPBHIXSA-N	412.743	8.720	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(CO)=CC[C@@H]2[C@@H]1C=CC=CC=CC(=O)O	2356497085	YSJJFYALBLUMAV-XHKCZQEVSA-N	412.570	5.080	30	1	HKEF	
COc1c([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@@H]3CC[C@@H](C)[C@H]32)c(=O)oc2cccc(C)c12	2356558055	KQGAIGDLVVMDTI-IRJNKLFQSA-N	424.537	5.733	30	1	HKEF	
CC[C@H](C)C(=O)C1=C(O)[C@@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	13308340	FHYRSQGERVECQU-VQTJNVASSA-N	414.586	6.237	30	1	HKEF	endogenous,in-man
C=C(CO)/C(=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O)CCO	38791611	PDCWVQZLMVLGLG-SDPFTLJPSA-N	404.635	5.564	30	1	HKEF	
CCCCCCCNc1nc(NCCCCCCC)nc(NCCCCCCC)n1	43422595	CODRJHAIFFCKLV-UHFFFAOYSA-N	420.690	7.019	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccc(Cl)cc1	53313960	GJLBKFITSYDUSW-MAIZJUNESA-N	423.041	5.937	30	1	HKEF	
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC	58638724	MYFVXYUACRBWGD-QFIPXVFZSA-N	414.627	6.105	30	1	HKEF	in-vitro
C[C@@H]1C[C@@H](N/C(=N\O)c2ccnc(Oc3cc(Cl)ccc3Cl)c2)CC(C)(C)C1	72102723	AUBOTGDTECFGFM-CZUORRHYSA-N	422.356	6.121	30	1	HKEF	
CSCCN/C(=N\O)c1ccc(C)nc1Oc1ccc2oc3ccccc3c2c1	72102903	VYZZIECSZBKNBM-UHFFFAOYSA-N	407.495	5.170	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2OCc2ccccc2)CC(C)(C)O3)cc1	84709304	OYNMSJRZBLQOTK-RVDMUPIBSA-N	414.501	5.884	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1	104085651	XQNPDYAKPCRPNE-ARJGUYKQSA-N	409.507	5.219	30	1	HKEF	
N#Cc1ccccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587571832	MOGYBASUAXKERL-WIOPSUGQSA-N	409.397	5.227	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(C)C	587797802	XDLDCAUAUVDKJX-PEBXRYMYSA-N	418.350	5.728	30	1	HKEF	
C=CCOc1cc(Cl)c([C@@H]2c3ccsc3CCN2Cc2ccco2)cc1OC	962711657	UKGLCENQWHACOT-QFIPXVFZSA-N	415.942	5.716	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCOc1c(Cl)cccc12	963199446	YKXYCTHNTPTSBT-UKILVPOCSA-N	400.909	5.489	30	1	HKEF	
COc1cc2c(cc1OC)[C@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963200683	FNGSATNUYUYLTD-IGKIAQTJSA-N	410.517	5.017	30	1	HKEF	
N#Cc1cc(F)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1	1857572082	PSUPGIHZYGUBGJ-UHFFFAOYSA-N	414.480	5.740	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C(O)=C4C=CC[C@](C)(CC[C@@]21C)[C@@]34O	2356325652	PZBNMAFUFCEVHI-ZGQJSDLASA-N	424.625	6.316	30	1	HKEF	
C[C@@H](CC=CC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356806406	VSWSSOSCEINXCA-JQXUZJPMSA-N	414.630	5.459	30	1	HKEF	
C/N=C(/N)Nc1ccc(OCCCCc2ccccc2)c(OCc2ccccc2)c1	28002851	MKGWMUPMHSGPSN-UHFFFAOYSA-N	403.526	5.024	30	1	HKEF	
CCCCCS[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	45496291	CSJUOMMAGMLSKY-HXUWFJFHSA-N	402.556	5.960	30	1	HKEF	
C=CCc1ccc(OCCCCC)c(-c2ccc(OCCCCC)c(CC=C)c2)c1	72112059	GLCRBBLELTVRAZ-UHFFFAOYSA-N	406.610	7.949	30	1	HKEF	
C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1C	73310690	CFEDUVWMEMGUPM-UHFFFAOYSA-N	422.506	6.063	30	1	HKEF	
Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@@H](c2ccc(Cl)cc2)C3)cc1	95604452	BHMREYXIIAXILD-HXUWFJFHSA-N	401.922	6.030	30	1	HKEF	
COc1ccc(C=Nc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587386805	KYHNLKSTPOZWOT-VWLOTQADSA-N	400.478	5.217	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(F)c2)([C@H](C)CC#N)N1	587733360	QRXKITORUUOFLO-IZDJOXEWSA-N	405.286	5.055	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCCc2ccccc2)c(C(=O)O)c1	587902053	GZWFFFYCJZDFCV-UHFFFAOYSA-N	406.865	5.068	30	1	HKEF	
CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1	1772623920	GFDUKZYEBDXCPD-OAQYLSRUSA-N	413.464	5.457	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1[C@H]3OC(=O)[C@H](C)CC	2356417240	VUCSGXLDWDZJMJ-QJLLZMIFSA-N	402.575	5.774	30	1	HKEF	
CC(C)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356636579	MXVADBXVPOEEOT-QCGWSAMCSA-N	416.646	5.539	30	1	HKEF	
CCCCC=CC#CC#CCCCCCCCCCCCC[C@@H]1CC(=O)O[C@H]1CO	2356727833	WGGAPMRZFOIPLA-FTJBHMTQSA-N	414.630	6.345	30	1	HKEF	
COc1ccc(-c2sc3cc4c(cc3c2C#CC2(N)CCCCC2)OCO4)cc1	36388974	DXBLYSDICZUJOH-UHFFFAOYSA-N	405.519	5.319	30	3	HKEF	
C=C1CC[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	13407889	XQUJLLLKUWQRDJ-XUZZJYLKSA-N	406.522	5.425	30	1	HKEF	biogenic
N#CCCCCCC/C=C\CCCCCCCCCCCCCc1ccc(C=O)[nH]1	49036987	XFWLNFUSRURWSG-VURMDHGXSA-N	412.662	8.471	30	1	HKEF	
COc1ccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)cc1	66077152	QNFZXDJNLUXCHR-UHFFFAOYSA-N	412.533	5.215	30	1	HKEF	
CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(C(C)C)cc1	72102050	YASZXXCSQOHXLJ-UHFFFAOYSA-N	405.498	5.322	30	1	HKEF	
CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCC2	72106812	LOTZSYKJMYSNJV-WDAKLKSISA-N	424.737	9.065	30	1	HKEF	
Cc1cc(Cl)cc(C)c1Oc1nn(Nc2ccc(C#N)cc2)c(=O)c2ccccc12	72118007	FZIIEXXNSAMTPZ-UHFFFAOYSA-N	416.868	5.206	30	1	HKEF	
S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(Br)cc2)cc1	72181351	UJXLPGVVYVYKIU-HYARGMPZSA-N	410.340	6.009	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@@]1(C)SC(O)=C(C)C1=O	101038099	ZKRRBWTXBZRURC-AREMUKBSSA-N	424.735	9.282	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC	215527042	OCBRRJSHSGQZCS-HSRFISPZSA-N	420.722	9.484	30	1	HKEF	
COc1cc2c3c(c1)O[C@@](CCc1ccccc1)([C@H](C#N)c1ccccc1C)[C@@H](C2)C3=O	587429409	UYQBMUCSDVYCTJ-VYKTZEHYSA-N	423.512	5.430	30	1	HKEF	
CCCCCCCCCC/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587821453	VCGUDBYGTOFLGR-YOQOBPPPSA-N	410.415	7.251	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccccc3OC)n2)cc1	587906860	WKYXCDQNXVPTTA-UHFFFAOYSA-N	416.864	5.474	30	1	HKEF	
CCCN(Cc1ccc(C)cc1)C(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c[nH]1	587910368	XFRAFYZQUNKFJM-UHFFFAOYSA-N	420.940	5.437	30	1	HKEF	
CCOC(=O)c1c(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)csc1N	587919026	PIMANZIXEFKROZ-UHFFFAOYSA-N	411.910	5.236	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1cc(NCC2CC2)nc(Nc2ccc(C#N)cc2)c1	653687064	FFTIUXIYVBHHAO-UHFFFAOYSA-N	409.493	5.800	30	1	HKEF	
CCCCCCCC[C@]1(c2ccc(O)cc2)NCCc2cc3cccc(OC)c3nc21	963050032	XVLDXXZMMMNHPH-HHHXNRCGSA-N	418.581	6.089	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2cccnc2)cc1	963201499	GTYCZXNWWXKOAU-VSGBNLITSA-N	401.513	5.961	30	1	HKEF	
CC1(C)OC(=O)N([C@H]2CC[C@H](n3ncc4cc(C#N)ccc43)CC2)[C@H]1c1ccccc1	1772574770	UIFXZZBXVHLHIA-FUDKSRODSA-N	414.509	5.364	30	1	HKEF	
COc1ccc(C(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC	1857611513	MVZHHFFBTZUAQB-UHFFFAOYSA-N	404.462	5.188	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@](C)(O)CC[C@@H](O)C(C)C	2356343839	VKWNWFUXGYTMCJ-YOPGQBOBSA-N	416.646	5.705	30	1	HKEF	
C=C(CC[C@H](CC)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356390261	VQGJAGVSEUHKEJ-NSWLIFFESA-N	414.718	8.025	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356538471	FPWGOQQIWJWEEO-CCNNCIRPSA-N	410.686	8.009	30	1	HKEF	
COc1ccc(C(Cc2ccccc2)=C(C)OS(=O)(=O)c2ccc(C)cc2)cc1	2356570734	UFWLRJOSISJZOE-UHFFFAOYSA-N	408.519	5.383	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)=CC)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3	2356571464	RUTIDNHIYRZGQA-LVQJYIFCSA-N	400.559	5.530	30	1	HKEF	
CCCCCCC=CCCCCCCCCC=CCCC=CCCCC(=O)OC	2356572445	BKFROYYSEXXBCL-UHFFFAOYSA-N	404.679	8.870	30	1	HKEF	
CCCCCCCCCCCCCCOC(=O)CCCCCCCCC[C@@H](C)CC	2356746356	QENTULIMADKEJD-MHZLTWQESA-N	424.754	9.788	30	1	HKEF	
CCCCCCCCCCCCCCCN1CCC(CCC2CCNCC2)CC1	42923560	IZZMIUSXJILWER-UHFFFAOYSA-N	406.743	7.569	30	1	HKEF	
CC(C)n1ccnc1/N=C(/NC(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1	72116878	FMHBZNJRXVRBMZ-UHFFFAOYSA-N	412.321	5.395	30	1	HKEF	
CCCCCCCCCCCC(=O)c1ncc(CCCCSCCCN(C)C)o1	73224725	PTSZTCYMAQHOCR-UHFFFAOYSA-N	424.695	6.786	30	1	HKEF	
CCc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccccc1	95589785	HGDPYNXXZGBVEY-MUUNZHRXSA-N	421.520	5.605	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118937316	KEAZWUZFBSXOMV-XJZKHKOHSA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
C/C1=C/CC/C(C)=C/C[C@@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@@H]2C/C=C(\C)[C@H](O)CC1	238764977	UTGBBPSEQPITLF-GZIXEJOZSA-N	402.575	5.186	30	1	HKEF	
CCCCCC/C=C/CCCCCCCC/C=C\CC/C=C\CCCC(=O)OC	238789367	BKFROYYSEXXBCL-TYSOKYCUSA-N	404.679	8.870	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255256489	OTYCHMHECAQJQN-HFLKTIQXSA-N	424.713	8.255	30	1	HKEF	
O=C(Nc1ccc(Cl)cc1)Nc1ccc(N=C2C(=O)Nc3ccc(F)cc32)cc1	473090768	AFQLIQQRPCOQKP-UHFFFAOYSA-N	408.820	5.196	30	1	HKEF	
O=[N+]([O-])c1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F	587109132	BKPPNROILFZAMR-UHFFFAOYSA-N	407.245	5.239	30	1	HKEF	
CCCCCCCCCCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587401153	QJTVQXVNARBWCG-VWLOTQADSA-N	409.570	6.803	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC1CCCCC1	587878841	BBHJEACZQZUDEX-UHFFFAOYSA-N	416.348	5.415	30	1	HKEF	
C[C@]1(c2nc(C(F)(F)F)cs2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963193163	ROZMBEVOIIZHAK-WIYYLYMNSA-N	413.468	5.548	30	1	HKEF	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1	1857629185	MXTJEJMLUGDXSB-WPWMEQJKSA-N	403.489	5.842	30	1	HKEF	
C=C1CC[C@H]2CC[C@@H](OC(=O)CC(C)=C[C@H](OC(=O)c3ccccc3)C1)C(=O)C2(C)C	2356337622	YNUBGURWGSHOJE-BHDDXSALSA-N	424.537	5.206	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2	2356451925	WOSUNSZZPJJEJE-CTKAKYENSA-N	409.614	5.271	30	1	HKEF	
CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)Cc1cc(C)co1	2356456389	BNCKLSYUMPIDKU-UHFFFAOYSA-N	422.565	6.671	30	1	HKEF	
CC(C)=CC[C@H]1C[C@@]2(C)C(=O)C(C(=O)C(C)C)=C(O)[C@@](CC=C(C)C)(C2=O)C1(C)C	2356458568	OBDNMPSJTNWMIZ-ATANMQQVSA-N	414.586	5.927	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356697288	OQEPDPMGQCDEFJ-XUUIAZDISA-N	408.670	7.929	30	1	HKEF	
C[C@@H]1CC(=O)O[C@]12CC[C@]1(C)C2=CC(=O)[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C	2356768702	TUVXZFRJBJGPCX-BZKKPWPZSA-N	412.570	5.045	30	1	HKEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C	2356794395	LEDSCTGHBKLLJP-GLFHDTCOSA-N	410.598	6.177	30	1	HKEF	
C=C[C@@](C)(O)C[C@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O	35455448	FRODFPSMCRXVNY-VEUGPDNFSA-N	406.563	5.206	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O	45375117	VQZPGRFOOZNFEY-XWVXGHASSA-N	402.619	5.459	30	1	HKEF	
C[C@H](C[S@@](=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1	95580225	OGIZCYANCZYIKB-JSJNEVADSA-N	413.542	6.207	30	1	HKEF	
COc1ccc(C(=O)C[n+]2ccn(Cc3c(-c4ccccc4)oc4ccccc34)c2)cc1	96910401	MUETWAHZOUGLLE-UHFFFAOYSA-N	423.492	5.129	30	1	HKEF	
Clc1ccc2sc(-c3c(/N=C/C=C/c4ccccc4)sc4c3CCC4)nc2c1	96915057	MQMPTCHMTBKPOP-UAPAKVGBSA-N	420.990	7.583	30	1	HKEF	
Oc1c(/N=N/C(S)=N/c2ccccc2F)c2ccccc2n1Cc1ccccc1F	101923464	GWQSBAHZAAERAF-CYYJNZCTSA-N	422.460	6.375	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)[C@H]2SCCS[C@@H]2C1=O	102979095	AXFPIUJESBLGJQ-BAEKSLKHSA-N	404.641	5.471	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=[N+](\C)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	211181637	HGVZAIPGWNYAPW-BARRXVKMSA-N	413.690	7.609	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccc([N+](=O)[O-])cc1	299871434	YNNMVSAQKUPCCI-PCLIKHOPSA-N	414.490	6.221	30	1	HKEF	
C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cccc(C#N)c2[nH]1	587056708	TUEPLVUTGHXWJC-ZDUSSCGKSA-N	424.287	6.674	30	1	HKEF	
OC1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)CCC(C(F)(F)F)CC1	587127294	VWBQSXNOEUBPSH-UHFFFAOYSA-N	420.275	5.541	30	1	HKEF	
CCCCCCC[C@@H]1CCc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1	587367728	UCKYYYOPXXZBBA-LJQANCHMSA-N	413.561	8.047	30	1	HKEF	
COc1ccc(C=Nc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1	587428900	MZNXFORMRCKAAJ-ATIYNZHBSA-N	413.473	5.117	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccnc3C#N)cc2)N1	587769475	GHHCPJCHGAVTND-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587791471	JUYSDDDXMONHNF-XCLFUZPHSA-N	420.322	5.175	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(N2CCCCC2)c1	587904533	PBTVWQLEFFAFNT-UHFFFAOYSA-N	404.735	5.501	30	1	HKEF	
N#Cc1ccc2c(CNCCCCNc3ccnc4cc(Cl)ccc34)csc2c1	1857647611	AUEYWWQGNYLSDW-UHFFFAOYSA-N	420.969	5.956	30	1	HKEF	
CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O	1857655067	OOBRWNCJQGNMST-XTCLZLMSSA-N	401.522	7.003	30	1	HKEF	
C=C[C@]1(C)CC2=C(OC(C)=O)C(=C)[C@]34O[C@]3(CCCC4(C)C)[C@]2(C)[C@@H](OC(C)=O)C1	2356337810	CXMZKQKACNYSNC-WJYDCKGNSA-N	414.542	5.015	30	1	HKEF	
CCc1ccc(/C=C/C(=O)[C@@H]2CN(CC)CC[C@]2(O)/C=C/c2ccc(CC)cc2)cc1	5542408	ANTRIORPDGPDGN-IRZNRNSBSA-N	417.593	5.180	30	1	HKEF	
O=C1Nc2c(ncn2Cc2ccccc2)[C@@H](C#Cc2ccccc2)N1Cc1ccccc1	27646562	UEPFTWIZLKCKTG-XMMPIXPASA-N	418.500	5.072	30	1	HKEF	
CCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1	36080164	DBPVJKRJCAGXKP-UHFFFAOYSA-N	412.530	5.779	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]2(C)[C@@H]1Cc1cc2ccccc2[nH]1	38628286	QZAFQNYKKMCQDD-IPTPSVHJSA-N	405.626	7.207	30	1	HKEF	
CCCCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1	43284929	BHNKSCQXWIQZSE-ATJXCDBQSA-N	421.629	8.071	30	1	HKEF	
COc1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3Cl)c(Cl)nc2cc1OC	58538362	JBOASRIVBXMDKY-ZZXKWVIFSA-N	422.695	6.108	30	1	HKEF	
CCCCCN(CCCCC)C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68575626	MKFHPIMQJZZXJV-UHFFFAOYSA-N	403.329	5.869	30	1	HKEF	biogenic
CCCCCCCCCCCCCCC(Cl)=C(C(=O)OCC)C(=O)OCC	72173026	HUEJPRJDEPOCFY-UHFFFAOYSA-N	403.003	6.697	30	1	HKEF	
Cn1cc(C2C3=C(CCC(C)(C)C3=O)NC3=C2C(=O)C(C)(C)CC3)c2ccccc21	103267265	BYTTZIGBPFAFCC-UHFFFAOYSA-N	402.538	5.152	30	1	HKEF	
CC(=O)C1=CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O)[C@H]3CC(=O)[C@]2(C)C1	140300556	DBQBYAIEWPVSPT-SQZAQDLBSA-N	400.559	5.205	30	1	HKEF	
C=CCc1cccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12	587072423	WFXMMYJIVQIFDE-IBGZPJMESA-N	411.933	5.753	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccnc2[nH]1	587958313	DUDKYBNZVPHIIS-KTKRTIGZSA-N	411.678	8.708	30	1	HKEF	
CCCCCCCCCCCCO[C@H](c1cccc2ccccc12)P(=O)(O)O	1857619224	SUVNNSKUCOFVTK-QHCPKHFHSA-N	406.503	6.954	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)c1OC	1857652584	YLLPLJBWLQTCFP-JOBJLJCHSA-N	403.305	6.231	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356516278	RMKUNHROPPZENV-CMCBXUIQSA-N	408.626	6.718	30	1	HKEF	
CCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](O)CCCCCCC	2356521252	PMWHJUYDRMLASR-FCHUYYIVSA-N	414.627	6.405	30	1	HKEF	
C[C@@H]1CCC[C@@H](/N=C(\O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)[C@@H]1C	4672000	BYOGAURDVSULBX-CKEIUWERSA-N	416.447	5.544	30	1	HKEF	
COc1ccc(-c2cc(Oc3ccc(C#N)cc3)nnc2-c2ccc(OC)cc2)cc1	26474034	UIOPOTLKDUJWQM-UHFFFAOYSA-N	409.445	5.492	30	1	HKEF	
CN(C)CCCOc1cccc2c(C#N)c(-c3ccccc3)c(NC3CCCCC3)n12	40567030	IDORXIYPTZXMBZ-UHFFFAOYSA-N	416.569	5.553	30	1	HKEF	
Cc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1	66073675	SYOCFVXSOGJJLT-APSNUPSMSA-N	404.369	5.002	30	1	HKEF	
Cc1ccc(/C(=N/O)N2CCCc3ccccc32)c(Oc2ccc3ccccc3c2)n1	72182160	HNAOIQMBLLHJPZ-FVDSYPCUSA-N	409.489	5.924	30	1	HKEF	
O=C(O)/C(Cc1c[nH]c2ccccc12)=N\c1cc(O)c(Sc2ccccc2)cc1O	169693361	JGLHVZIWCIPYIN-PLRJNAJWSA-N	418.474	5.130	30	1	HKEF	
C=C(C)[C@H]1CC[C@]23[C@H](O)CC[C@H](C)[C@@]2(C)[C@H](O)C[C@H](C)[C@@H]3[C@@H]1c1c[nH]c2ccccc12	238760011	KHMAONVROPNUDX-NQZIFGFASA-N	421.625	6.038	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253688018	MSACRDQFQDDJGO-RJVVUQIJSA-N	406.010	5.616	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)nc2c1	587159071	LZABXPYGJJXKKO-FQEVSTJZSA-N	412.251	6.049	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544489	DUHOCBSSVUIDMI-NZQKXSOJSA-N	408.837	5.313	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587591497	COMASLDYPNUGJG-PXDATVDWSA-N	418.445	5.059	30	1	HKEF	
CC(=O)Oc1c(-c2ccc(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625440	HPMDMZFDGBRAQM-UHFFFAOYSA-N	423.259	6.076	30	1	HKEF	
Cc1cc(=S)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2[nH]1	587896354	LNHGJEKYTMFANH-UHFFFAOYSA-N	415.345	5.223	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)nc(C)cc2[nH]1	587965895	ZPZJPSYWDGAEML-XFOUGRIZSA-N	421.629	6.511	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)C=C[C@](C)(O)C(C)C	2356427625	HVAVRRBYXYEBNC-IMKLQQLBSA-N	412.658	6.756	30	1	HKEF	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@]43C)[C@@H]2C1	2356554465	PFOJFEVLTKXQKE-LHIYMDEHSA-N	424.625	6.294	30	1	HKEF	
CC(C)CC[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@H]1C	2356644272	ZHPAKFYPMMYZNI-BXLWXSRCSA-N	412.614	5.682	30	1	HKEF	
O=C(CCCCCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1)NO	3817897	CHORFZKELKILNA-UHFFFAOYSA-N	404.304	5.145	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)F	38791711	MKHHZRCEBZKSNE-XRWYNYHCSA-N	418.637	6.682	30	1	HKEF	
CCCCCCCCCCCCCCCN1CCC(CCC2CCN(C)CC2)CC1	42923417	NOJKRFDOKVSINT-UHFFFAOYSA-N	420.770	7.912	30	1	HKEF	
CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(F)cc2)cc1	71317717	GPWKSIYNNVZIBH-WGOQTCKBSA-N	401.441	5.163	30	1	HKEF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(C#N)cc2)C1	82219418	QZPZZCVNTUNYEZ-QZTJIDSGSA-N	417.557	5.020	30	1	HKEF	
Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C#N)c(N3CCCCC3)n2)cc1	95591957	LEMODHWNWLIPMK-UHFFFAOYSA-N	403.917	5.711	30	1	HKEF	
CCCCCCCCCCC[C@H](Cc1cc(O)cc(OC)c1OC(C)=O)OC(C)=O	143491527	FMWJIAURUGHRHO-JOCHJYFZSA-N	422.562	5.721	30	1	HKEF	
CCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2	169311868	HFDKOBMPUURHRN-JXMROGBWSA-N	401.506	6.047	30	1	HKEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COC2CCCCC2)[C@@]13C(=O)O	195374086	HTRPCIRAWLKKNR-HCSUJWMISA-N	414.586	5.260	30	1	HKEF	
CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2ccc(C#N)cc2[nH]1	587018784	PGMWPPHEZZVLBG-UHFFFAOYSA-N	413.333	6.191	30	1	HKEF	
C[C@H](c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccccc1C(F)(F)F	587096777	BFXMVFRQMTVVGL-QMMMGPOBSA-N	409.280	5.783	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339748	ZIPONTYJQPIKBZ-WNOPAQSVSA-N	405.400	5.095	30	1	HKEF	
Cc1ccc(N2CCCCC2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879274	AFJGUDSGRQLIPZ-UHFFFAOYSA-N	415.364	5.003	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@]1(C)CCc2c(C)c(O)cc(C)c2O1	1857649681	RQTSGCWYDHAFSA-NDEPHWFRSA-N	416.690	8.964	30	1	HKEF	
CC1=C2C=C3CC[C@@H]4C(C)(C)/C(=N/OC(=O)c5ccco5)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O	1857758848	BWXFAHHXYGHFQG-BWGITKECSA-N	423.509	5.217	30	1	HKEF	
C=C(CCC[C@H](C)CCC[C@@]1(C)CCCC(C)(C)O1)[C@H](COC(C)=O)OC(C)=O	2356423982	MWIVNGBJWOARQO-OEOAZWSVSA-N	410.595	5.752	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@H]1C(=O)C=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356796136	MWBUVUHMJPRRJC-KTAOTEPVSA-N	412.614	5.811	30	1	HKEF	
CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCCC1	36294643	ABRGNAABLFFAJV-DNQXCXABSA-N	424.669	8.566	30	1	HKEF	
CCCCCCCCc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc1	43815515	XEIBYAQVOIJLIQ-UHFFFAOYSA-N	422.978	5.958	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCc1c(O)cc(O)c(C(C)=O)c1O	64552905	LTBRKKXXJODCLY-KHPPLWFESA-N	418.618	7.586	30	1	HKEF	
COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCc1cc(C)cc(C)c1	72102968	RTXRJVMIJZXLRE-UHFFFAOYSA-N	405.498	5.042	30	1	HKEF	
Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1	102002992	MPHRSTKMSRFCFW-VIJSPRBVSA-N	424.588	6.678	30	1	HKEF	
CCn1c2ccccc2c2cc(/C(=N/O)c3cc(OC)c(OC)c(OC)c3)ccc21	473086055	AOYAFSOBIXALGQ-BZZOAKBMSA-N	404.466	5.067	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544490	DUHOCBSSVUIDMI-OFNKIYASSA-N	408.837	5.313	30	1	HKEF	
C[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)CC(=O)O	2356450495	WUHBKBIVPOXWMM-MXDWESHFSA-N	410.598	6.214	30	1	HKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356554590	ZMXYZGGHZJZSCJ-JURGKQBESA-N	400.647	6.280	30	1	HKEF	
C[C@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356572080	OIROZVSBVQAEPT-FLPORBFWSA-N	410.598	5.888	30	1	HKEF	
C=C(C)C(C)(C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	2356737531	AAEDYGXQNJNTAM-OFDHBUGZSA-N	424.713	8.377	30	1	HKEF	
C[C@@H]1CC(=O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2C3=C(CCC(C)(C)C3=O)CC[C@]21C	2356756842	VBSWOTVEHPSJFE-UZIFUMKMSA-N	408.626	6.840	30	1	HKEF	
Cc1cc2nc(-c3ccc(C#N)cc3)c(Cc3ccsc3)n2c(C)c1Br	95599854	DDJLDOXZDQZWFY-UHFFFAOYSA-N	422.351	5.905	30	3	HKEF	
C=CCn1c(S)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N	1035490	PAEWWRBSUOHFNK-UHFFFAOYSA-N	415.478	5.070	30	1	HKEF	
CCCCCCC[C@H]1CC[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1	14263228	GFBFVYNCDZLMHF-UGKGYDQZSA-N	401.591	6.554	30	1	HKEF	
CCCCCC[C@@](C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC	29483771	MLTDUHSWTZFCMQ-RUZDIDTESA-N	406.607	6.628	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]c(N)nc2c1	49766643	ONZKDEIRXWDTKM-UHFFFAOYSA-N	414.638	7.345	30	1	HKEF	
N#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1	95898311	YWUOOJZCEOJKLU-VXNXHJTFSA-N	413.546	5.234	30	1	HKEF	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)c1OC	103625936	SFWKQFPCURYVJZ-HXUWFJFHSA-N	415.489	5.216	30	1	HKEF	
COc1ccccc1[C@@H]1C2=C(O)CCCC2=NC(C)=C1/C(O)=N/c1ccc(F)cc1F	103920451	HWIAETXJWFBWAN-QFIPXVFZSA-N	424.447	6.070	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2cccs2)/C1=C(\O)OC(C)C	104084746	VZEMQHYEZWCRJW-KFMCSBNMSA-N	413.564	5.963	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCCC[C@@H](O)CCCCCCCCC	155006948	IOCJBHHHDBCPDI-DTQJJDMLSA-N	408.755	9.916	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C1=C[C@@]2(C[C@H]3C[C@@H](C(C)C)[C@@H]2C=C3C)OC1=O	200416116	DVPXWIKJCNYIED-BOVOXTETSA-N	416.646	6.749	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2C[C@H](OC(=O)CC(C)C)[C@@H]1C3	238763956	OGSQHOGHSZZONZ-BXWLBIFJSA-N	416.602	5.696	30	1	HKEF	
C[C@]1(C(F)(F)[C@@H](F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326093	AFIRLHWZESUTLQ-UAGQMJEPSA-N	422.296	5.185	30	1	HKEF	
Cc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12	587633848	OHUJTVUOWPLJDF-UHFFFAOYSA-N	417.193	6.175	30	1	HKEF	
C#CCn1c(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587755815	QSLLZMPVOUJJJN-XMHCIUCPSA-N	411.318	5.108	30	1	HKEF	
CC#CCCCCCCCc1nc2c(Br)ccc(Br)c2[nH]1	587956958	NMKFFBUZAYAODL-UHFFFAOYSA-N	412.169	5.994	30	1	HKEF	
C[C@@]12CC[C@H]3[C@@H](CCC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	1857572223	XSTJMWXLFJJPNE-QGENRFSVSA-N	406.522	5.272	30	1	HKEF	
C=C[C@@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](C)CCC=C(C)C	2356425208	JCWJDRJIYCBBNM-UHSQPCAPSA-N	410.730	10.317	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]2(C)C(=O)C[C@H]2C(C)(C)C(=O)C=C[C@]12C	2356491485	JWYYDVOSVUNNDZ-LKSLQULUSA-N	418.533	5.454	30	1	HKEF	
CC(C)=C(O)CC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1	2356657992	ANWCTHWDPSWJPF-VWLOTQADSA-N	422.477	5.496	30	1	HKEF	
N#Cc1ccc(OCCCN2CCC([C@](O)(C3=CCCC3)c3ccccc3)CC2)cc1	198363232	DMGBIEKVIWYVOE-HHHXNRCGSA-N	416.565	5.037	30	3	HKEF	
N#Cc1cccc(F)c1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F	13678275	AJWPZYMLAILYCO-UHFFFAOYSA-N	400.310	5.232	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	27555820	OFHCOWSQAMBJIW-UJLKLQEQSA-N	400.647	6.590	30	1	HKEF	
CCCCCCCCCC[C@H](O)CCCCCNc1ccc(C(=O)OCC)cc1	43598719	PUABBBQICFSTIM-DEOSSOPVSA-N	405.623	6.727	30	1	HKEF	
Oc1oc(-c2ccc(Br)cc2)nc1/C=N/c1nc2ccccc2s1	103544236	LWVSUGUAIJWAKJ-DJKKODMXSA-N	400.257	5.170	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	104033319	MXQHKCVYGNWTQM-AZZGVMCLSA-N	417.889	5.076	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CC	136791745	CSTHWUUMHMZMTM-KICXVOJJSA-N	412.702	7.945	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)/C(C)=C/[C@@H](C)/C=C(C)/C=C(\C)c1oc(=O)c(C)c(O)c1C	199748084	BSQFDRHCLGWIGE-ZTUFIIKUSA-N	414.586	6.536	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1	216869477	QXHIQIMLNIHEFH-AREMUKBSSA-N	420.722	9.316	30	1	HKEF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587068591	BHRPXCXRNAQEBT-FCNILAAISA-N	417.727	6.156	30	1	HKEF	
C=CCc1c(O)ccc2c1[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349515	FQBJIZVZJJDRBH-AZGAKELHSA-N	416.448	5.166	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)cc(Br)c1Cl	587899736	GJSVKKISWYHABJ-UHFFFAOYSA-N	412.154	6.462	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(F)c1I	587917409	IGCJTPHMVRELAX-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C(=C)[C@@H]1O	653786551	SIZJSURQNFOXQM-JUBIBIDDSA-N	412.658	6.756	30	1	HKEF	
CC[C@@H](C)C=C(C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356390809	MBMSSRCNIQQQTB-HZPDHXFCSA-N	412.570	6.456	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O	2356667759	PQYMEPFNTXBFEQ-OPAMFIHVSA-N	424.493	5.535	30	1	HKEF	
C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC(C)(C)O2	2356687491	RRKLBKSPTQQBOO-MLUZRLPNSA-N	412.614	5.921	30	1	HKEF	
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccccc1	14944011	HNFVAPPGYDZGHE-PZJWPPBQSA-N	419.830	5.091	30	1	HKEF	
CCCCCCCCCCCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O	43327991	IIVZSHAMGAHVNT-UHFFFAOYSA-N	412.614	8.139	30	1	HKEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3cccc(C(C)=O)c3)c2)c1	45291395	XNVRTZJNXLPNAD-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
CC1(C)Cc2cccc(Oc3ncccc3/C(=N/O)N3CC[C@H]4CCCC[C@@H]4C3)c2O1	72182561	WZADJIZMKWUKFK-ACDXMHEMSA-N	421.541	5.235	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc(C(F)(F)F)cc1F	98083567	WUPRGONZBCSKNJ-GHMZBOCLSA-N	407.407	5.038	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1	103624467	QFPKJOPJTKGZRW-IDDFADGGSA-N	415.461	5.401	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CC	136791698	CSTHWUUMHMZMTM-JKLKFUTRSA-N	412.702	7.945	30	1	HKEF	
CC1=C[C@@](C)(/C=C/C=C/C=C/C=C/C=C(\C)[C@@H]2O[C@H](C)[C@](C)(O)C=C2C)[C@@H](C)C1=O	142517405	AWKOIWWVZPOTLM-UQSVYCHCSA-N	408.582	5.814	30	1	HKEF	
CCCCCCC[C@H]1C[C@@H]1CCC(=O)O/C=C\C=C(/Br)COC(C)=O	142660448	IGWLQLNRNKKQCR-QMGMKAADSA-N	415.368	5.662	30	1	HKEF	
CC1=CC[C@H]2[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2	238746229	UEDJWUJYTSKAJA-PCWYVQTFSA-N	422.565	5.484	30	1	HKEF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	261496836	KVJVJJWIEXCECB-OXGRSNDPSA-N	416.646	5.540	30	1	HKEF	endogenous,in-man
N#Cc1cc(Cl)c2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc2c1	586997827	DZXDHWRMPCCFND-SOFGYWHQSA-N	424.685	6.281	30	1	HKEF	
N#C[C@H](F)[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507742	OAPBZOJWFKUIBP-FPOVZHCZSA-N	403.375	5.307	30	1	HKEF	
C[C@]1([C@H](C#N)c2c(Cl)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587510380	YWIDWGKIPWBZSR-OPAMFIHVSA-N	400.305	5.903	30	1	HKEF	
Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(F)(F)F)cc1	587625477	CWXBOWAPYPXZRY-UHFFFAOYSA-N	415.230	7.030	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775354	ZJHAZESEEDVOKN-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
COc1ccc([C@@]2(CCCCCC#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1	962617150	ASWPNXDGOVXEJI-BCHFMIIMSA-N	422.569	5.306	30	1	HKEF	
CC(C)CC[C@@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@@H]1C	2356753140	WWYHRXFSXFZAEV-JWKHKREQSA-N	412.614	5.680	30	1	HKEF	
C=C1C[C@H](O)[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12	29486190	YTGAZPZBULSIMK-RSMGOMBGSA-N	416.646	5.705	30	1	HKEF	
CC(C)=C[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	40411771	BSEBVXAFMZVRFJ-HILMPSDUSA-N	414.630	5.315	30	1	HKEF	
S=C(N/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1	73223736	YEIIPLFWDRTKOH-YDZHTSKRSA-N	416.333	6.106	30	1	HKEF	
CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1	84690099	MMGPSEVTTKOBSG-UHFFFAOYSA-N	419.481	5.032	30	1	HKEF	
O=C1/C(=C/c2cn(CCCc3ccccc3)c3ccccc23)Oc2cc(O)cc(O)c21	169344588	HASHGPVYDUSVML-CFRMEGHHSA-N	411.457	5.302	30	1	HKEF	
C#CCOc1c(CC=C)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587477801	HBQXRWBKDNDENG-HSZRJFAPSA-N	420.505	5.190	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc2c1c(C=O)cn2C(=O)OC(C)(C)C	587911049	GEJAZUWWSCWZPC-UHFFFAOYSA-N	409.869	5.299	30	1	HKEF	
O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCCC3)c2)CCC1)c1ccccc1	653875543	SPJJRELPSVANFD-FCDQGJHFSA-N	417.549	5.814	30	1	HKEF	
CC(C)(C)C[C@]1(c2ccccc2C#N)c2ccsc2CCN1Cc1cccnc1	962995383	NAUVSVOVSFVHGW-VWLOTQADSA-N	401.579	5.753	30	1	HKEF	
Cc1ccc(/C=C2\CCC/C(=C\c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1	1772576976	GNXHMTVJGZJTMI-SIHVKLMXSA-N	408.497	6.434	30	1	HKEF	
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)C1	1857603344	PUPWWTUVIZOPTB-OAQYLSRUSA-N	416.539	6.399	30	1	HKEF	
CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O	1857648378	YJVWULFOJTVYRQ-IMVLJIQESA-N	411.586	7.644	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@@]3(C)CC[C@@]12C	2356385220	JVOHCYFGOJEZJP-YMHDWJGESA-N	412.614	5.955	30	1	HKEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@@H]4[C@@H]3CC[C@]21C	2356467792	FLGJKPPXEKYCBY-TVNXAQAJSA-N	408.582	5.947	30	1	HKEF	
CC1(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@]3(C)CC[C@@H]5O[C@]543)[C@]2(C)CC[C@H]1O	2356500253	SIBWZRVZNDKTBP-HHUXDCRSSA-N	400.647	6.354	30	1	HKEF	
CC(C)C[C@H]1O[C@@H]1[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	40875663	OTLGIMRBKLQCNY-ZHWCLGAASA-N	416.646	5.491	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CCCC(C)(C)O	44564314	JWUBBDSIWDLEOM-RVCOELSHSA-N	400.647	6.734	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC=O	59207219	OQRCYPXTYUJJMF-MDZDMXLPSA-N	406.739	10.124	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC	64446886	WFIUCUDLPVLVFK-OAQYLSRUSA-N	413.643	6.924	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1	73161467	DWTYFYYEZAOVNP-PZDNBGKCSA-N	421.622	6.142	30	1	HKEF	
Cc1ccc(C)c([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1	73258718	BEJCLWNJANQCGE-JOCHJYFZSA-N	413.908	5.371	30	1	HKEF	
CCCCCCCN(N=O)c1ccc([N+](=O)[O-])c(N(CCCCCCC)N=O)c1	95604715	LLLVCQGWHRIPOS-UHFFFAOYSA-N	407.515	6.511	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc4occc4c3)c2O)O1	169337367	KVFZMPJQLWNQRY-DIPPXIFJSA-N	414.501	6.945	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Br)cc2[nH]1	587090592	SENZKPLTGVOQQZ-UHFFFAOYSA-N	415.053	5.250	30	1	HKEF	
Cn1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(C(F)(F)F)c1	587112977	QRHKCAQZPRNBIK-UHFFFAOYSA-N	401.232	5.625	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(C#N)cc3)nc1)CC2=O	587483804	DQQMHJACSNFLCG-JOCHJYFZSA-N	400.434	5.110	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1c2ccsc2CCN1Cc1cccn1C	962374368	PHTMDUWLFQKQGN-XMMPIXPASA-N	400.676	7.497	30	1	HKEF	
N#CCCC[S@](=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N	1772644609	NKABCRZZRGTSIZ-NDEPHWFRSA-N	423.588	5.685	30	1	HKEF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@H]3CC[C@@H](C)[C@H]23)C1=O	1857608824	NSRIEPGCFKWDPV-HOJAQTOUSA-N	416.602	6.596	30	1	HKEF	
COc1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)cc1	1857621426	QSRCQKOXNVVETP-FRKPEAEDSA-N	411.457	5.825	30	1	HKEF	
C[C@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356312202	IUSLCYDEWITGFD-CQRDYKHASA-N	416.646	5.731	30	1	HKEF	
C=C(CC[C@]1(C)C(C)=CC(=O)C[C@H]1C)[C@@H](O)CCC(C)=CCCC1=CC(=O)OC1	2356654074	WKRZIWIETCWPTL-JHMXWDHMSA-N	400.559	5.235	30	1	HKEF	
CC(C=C[C@]1(C)[C@@H](C)C=CC(=O)[C@H]1C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O	2356657968	ZLAQYJKDQSZARB-URSPUVDMSA-N	402.918	5.335	30	1	HKEF	
C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	39011323	ZOABSEJBVHDTMB-HGDGZPEBSA-N	416.646	5.491	30	1	HKEF	in-vitro
CC(=O)C1=C(C(C)=O)[C@H](C(C)=O)C=C2O[C@@H]3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@@H]3C=C21	169372881	BHHFPYMJMBRAOG-URAYKZRPSA-N	424.581	5.522	30	1	HKEF	
CCCC/C=C\CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	210691591	LJTCBKMNVODIAQ-WAYWQWQTSA-N	404.591	7.210	30	1	HKEF	
Cc1ccc2[nH]c(-c3ccc4ccccc4c3)c([C@@H](C(=O)NO)c3ccccc3)c2c1	299855880	BUYMMGBXTFJWFX-DEOSSOPVSA-N	406.485	5.934	30	1	HKEF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1	587051045	OLCLEHZBTRBDCQ-UHFFFAOYSA-N	417.694	5.112	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2c1	587093032	JLJNNFUFMJOZEA-UHFFFAOYSA-N	416.218	6.425	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(OC(F)(F)F)cc1)CC2=O	587464726	WUUWEBCDKQXZQR-FQEVSTJZSA-N	405.372	5.018	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C\c2ccc3cccc(O)c3n2)s1	587920721	MIGVSTHMPQDXIW-LUAWRHEFSA-N	417.917	6.234	30	1	HKEF	
CCC(C)(C)[C@]1(c2ccc(C)cc2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963183813	BTJSOBLNXHZNKI-JDXGNMNLSA-N	422.616	7.106	30	1	HKEF	
Cc1cc(C)cc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)c1	1857583935	GMCBKRBNGSROQV-NRFANRHFSA-N	417.862	5.831	30	1	HKEF	
S=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)NC1CCCCC1	1857651072	GTVYRAGMKKTAPO-HPNDGRJYSA-N	421.610	5.826	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1[C@H](CCCO)CC[C@@]12C[N@@]2C4	2356373769	HRDGEDNOAFFCQX-FDRZMMDCSA-N	407.642	5.560	30	1	HKEF	
C=C(C)C=CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356572362	ZFWLTWOZGSIECZ-CZMOZJQASA-N	422.697	8.153	30	1	HKEF	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](N=Cc3cc([N+](=O)[O-])ccc3O)CC[C@H]12	2356870889	JCAPIYBZNRMVCD-DIRHPPRBSA-N	424.585	6.521	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	38321401	CMQUSRGUOMCHOZ-UZSYLJJSSA-N	412.702	7.945	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C/C=C(\C)C(C)(C)O	38791760	UNPFTNGHRDOFRK-WXAODRMOSA-N	412.658	6.900	30	1	HKEF	
CCCCCCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1	49777020	GMEOZLQGZNVMLE-UHFFFAOYSA-N	400.570	6.508	30	1	HKEF	
CCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCC	86046505	BXDVXJGLEVABDI-IMVLJIQESA-N	406.783	11.335	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21	118921518	ACBMPZRTBKJNKP-JNAZPCGGSA-N	401.554	6.280	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118937311	HYALICAWDSDCPS-DJZVEQEYSA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	224566498	RHQLSMWFRZDKAH-UHFFFAOYSA-N	420.634	7.499	30	1	HKEF	in-vitro
N#Cc1nc(Cl)cc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c12	587039435	FOEIBLLYNVZUGT-UHFFFAOYSA-N	403.898	5.328	30	1	HKEF	
Cc1cc(C#Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)ccc1[N+](=O)[O-]	587261813	IONBTMDAAXNGOV-UHFFFAOYSA-N	410.458	5.456	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3ccsc3C#N)cc1)CC2=O	587493347	GEEMBNVRFUUXQL-QFIPXVFZSA-N	419.502	5.563	30	1	HKEF	
C=CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br	587505554	UYXDHDCOLRPOSN-NRFANRHFSA-N	413.311	5.599	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587591480	COMASLDYPNUGJG-BWKNWUBXSA-N	418.445	5.059	30	1	HKEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1O	587792789	CYQBCCVFTGDQLN-FKIZINRSSA-N	420.322	5.045	30	1	HKEF	
Cc1ccc(C(=O)/C=C\c2nc3cc(Br)c(Br)cc3[nH]2)cc1	587966598	JKJXSTFVEKFLMW-SREVYHEPSA-N	420.104	5.292	30	1	HKEF	
CCC(C)(C)[C@]1(c2cccc(F)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963201964	HAEJRCAEXFOOPP-XCZPVHLTSA-N	412.552	6.628	30	1	HKEF	
O=C[C@H](CCCCC[C@@H](CC=CCCC(=O)O)Cc1ccc(O)cc1)[C@H]1C=CCC1	2356352101	MQBWZOLUCQBWDP-XWGVYQGASA-N	412.570	6.094	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1[C@H]1C=C(C)CC[C@@H]1C(C)C	5883408	HFZKMAAAZSRYAY-AKVMTLGRSA-N	406.522	6.098	30	1	HKEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(F)cc1)c1ccnc2ccccc12	6663718	JOJAFEDJMVKKPO-LQTXRJQHSA-N	416.496	5.168	30	1	HKEF	
C=C(C)[C@H]1C[C@@H](c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638105	GYBUSKWANOPNPI-JSGCOSHPSA-N	410.466	5.168	30	1	HKEF	biogenic
CCCCCCCC/C=C1\C[C@@H]([C@H](CO)OC(=O)CCCCCCCC)OC1=O	34800428	WAXUSWRZNQYUAJ-WPANIXQDSA-N	410.595	5.634	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1	43153579	VHTVISLJQSODQM-UPVQGACJSA-N	404.664	6.208	30	1	HKEF	
CC(C)=CCc1cc(/C=C2/Oc3cc(O)cc(O)c3C2=O)c(CC=C(C)C)c(O)c1O	59775104	DGOXJSOLPSTJOD-UFFVCSGVSA-N	422.477	5.143	30	1	HKEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc12	587113448	KNKJAPAFGIVBLJ-UHFFFAOYSA-N	414.774	5.961	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)c3ccccc23)N1	587757096	MTYMXCWFUXOTJS-ASSNKEHSSA-N	412.306	5.080	30	1	HKEF	
CCCCCCc1cc(C#Cc2cc(Cl)ccc2OC)sc1Br	587918751	HMWBYWBBWXOMKC-UHFFFAOYSA-N	411.792	6.695	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cnccc2[nH]1	587958198	BURPTJOVUDXNBA-KTKRTIGZSA-N	411.678	8.708	30	1	HKEF	
O=C1C(O)=C([C@H](c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)C(=O)c2ccccc21	1772578305	WVWZDUZSNYDZHH-OAQYLSRUSA-N	424.412	5.099	30	1	HKEF	
C=C(CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356313402	YAYHNBUEPIFFFT-HOIKMHIUSA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356414578	LIPMGZATIJYXNG-NOBKAHCSSA-N	424.669	6.900	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C=CC(=O)C[C@@H]1C[C@H]3O	2356731671	VJGNBLOGSXHTLR-LQSJOVQFSA-N	416.646	5.394	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC	2356746917	ZZCFLOJAMNYAGH-FKKPZCLJSA-N	414.586	5.616	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC	36349472	DYAPAEMUJZESHG-UHFFFAOYSA-N	421.622	7.132	30	1	HKEF	
Oc1ccc2ccccc2c1/C=N/c1nnc(/N=C/c2c(O)ccc3ccccc23)[nH]1	53243372	ONMPUYZDJPDDQE-BKHCZYBLSA-N	407.433	5.024	30	1	HKEF	
CCCCCCCCc1ccc(OC[C@@H](N)Cn2ccc3cc(C(=O)O)ccc32)cc1	66080414	DOOIUJDQBFRPCJ-QHCPKHFHSA-N	422.569	5.649	30	1	HKEF	
COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N2CCCCC2)c1	71332047	UKUVVYCALLVBMN-CMDGGOBGSA-N	416.315	5.050	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238734377	BJWJSOYJPSJWKC-MYSJGHLLSA-N	400.559	5.528	30	1	HKEF	
CC(C)=C(C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	255251104	OCEMQHKUYOWWJB-ZZPONJDQSA-N	410.642	6.798	30	1	HKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	255287357	ZMXYZGGHZJZSCJ-LKXRKQIUSA-N	400.647	6.280	30	1	HKEF	
C=C(CCCCCCCCCCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C	473096943	CMNHOTMTKIKUFQ-UHFFFAOYSA-N	416.736	6.883	30	1	HKEF	
Cc1cccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587339556	SDWOJQYEVHRIKO-NOZRDPDXSA-N	401.437	5.316	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cnc(N[C@@H](C)c2ccccc2)c([N+](=O)[O-])c1	587909155	KRXXHARJQRKYHV-HNNXBMFYSA-N	407.857	5.225	30	1	HKEF	
C=C(C#Cc1cc(Cl)ccc1OC)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	587912309	DZRJQPXGZYFXSK-GFCCVEGCSA-N	410.663	5.725	30	1	HKEF	
CCCCC[C@H](C)CCCC=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1	2356366909	SHMAYONZZZQIOO-NRFANRHFSA-N	400.603	7.158	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCOC(=O)CC(=O)OCC	2356389306	QJIRXQJYTVVEHK-QFIPXVFZSA-N	404.591	6.318	30	1	HKEF	
C=C(C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@@H]2C(=CC=C3C[C@H](O)CC[C@@H]3C)CCC[C@@]12C	2356601047	HEPWAFXYDHPNFE-ARXLISONSA-N	416.646	5.705	30	1	HKEF	
C=C(C)[C@H](O)CCC(C)=CCc1c(OC)cc(O)cc1-c1cc2ccc(O)cc2o1	2356734144	UHTXESBLUFHPBI-JOCHJYFZSA-N	408.494	5.726	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]4C=c5ccccc5=C[C@@H]43)s2)s1	2356752402	LWMDMGHSLOAGKX-NNWRFLSQSA-N	414.595	5.338	30	1	HKEF	
CC(C)(C)C(=O)Oc1ccc(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1	5713617	KONHQEPVIJRSJM-CXUHLZMHSA-N	408.494	5.486	30	1	HKEF	
C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1	40420921	PWZPBZQTTHOCIS-MHZLTWQESA-N	414.593	5.688	30	1	HKEF	in-vitro
C=CC[C@]1(c2ccc(Br)cc2OC)Oc2ccccc2-c2nccnc21	66157434	BXRJRMRKBILSOD-OAQYLSRUSA-N	409.283	5.127	30	1	HKEF	
CCOC(=O)N[C@H]1CCc2ccc(C#N)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1	88260546	OAERTTLQWFCLCB-PXNSSMCTSA-N	403.309	5.252	30	1	HKEF	
CC(C)[S@+](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253632999	KALVPLHXPXPTAM-NOFZGBFASA-N	419.739	6.609	30	1	HKEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)c(Br)cc2[nH]1	587189529	DCHIOBPHEYAJAJ-VIFPVBQESA-N	421.092	5.100	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446037	RYCUEJHXKLSUGD-BJKOFHAPSA-N	414.630	7.683	30	1	HKEF	
CC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587816469	YPQNMMQDRMCJAL-LLMYDLJTSA-N	402.307	5.010	30	1	HKEF	
C=CCCCCCCCCC(=O)n1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC	587864191	GNHQRDQFGYJCGP-UHFFFAOYSA-N	422.491	6.915	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(F)c2[nH]1	587963385	UWPJSYDDKXDERO-DEFJSTEDSA-N	410.577	6.639	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCc2ccc(F)cc2)(c2cccc(C#N)c2)N1	962953902	WODHDKLJFDPKLY-NEKDWFFYSA-N	423.535	5.979	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccnc1N1CCCCC1	963194054	MWPKDIHFLIKCSS-FTJBHMTQSA-N	408.549	5.284	30	1	HKEF	
CCC(C)(C)[C@@]1(c2cccc(C)c2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198937	XCUKWBVYVYELEV-MFMCTBQISA-N	422.616	7.106	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1C(F)(F)F	963204489	MAWIGJMJOGDMOL-DHIUTWEWSA-N	410.414	6.057	30	1	HKEF	
O=C(O)CCCC#CC=CC=CCCC=C(Br)C=CBr	2356507836	IHOLWXBXQZKMFH-UHFFFAOYSA-N	402.126	5.325	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C=C[C@]12O	2356530880	UVNYUMXKLUCIGN-VGCPNVHRSA-N	410.642	6.510	30	1	HKEF	
C[C@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356664839	KCQPCCFLWJWOMT-UKPGNPBGSA-N	414.630	5.699	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12	2356686887	WZKZWFVXLFHXFB-WPYMHHLSSA-N	412.702	7.635	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@@H]2OC(=O)C=C2CO)CO)CCC[C@@H]1C	2356785609	AKPUIYQAIITXDZ-GRYUFTJMSA-N	402.575	5.029	30	1	HKEF	
O=C1CSc2ccc(/C(O)=N/Cc3ccc(F)cc3)cc2N1Cc1ccccc1F	3645595	GLVVFZIYRBUONP-UHFFFAOYSA-N	424.472	5.109	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	4728294	NORRXNPSICWPMC-NYFBDENCSA-N	421.924	6.105	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccs1	19955108	XIDHBZXJOFYKNE-KOFWKCOMSA-N	409.507	5.132	30	1	HKEF	
N#CC1(c2ccccc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1	28818986	DHLJRRIYTLGGMM-UHFFFAOYSA-N	416.447	5.036	30	1	HKEF	
CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP(=O)(O)O)O1	36184626	VOGLVEXYHHYNNM-FIKIWUFISA-N	420.527	5.875	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)N(C)C	49777101	BEBDJOHPHSJLTN-VWLOTQADSA-N	418.666	7.441	30	1	HKEF	
C(#Cc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)CN1CCCCC1	59792638	AFGAQJQQTWMXNX-UHFFFAOYSA-N	416.609	5.446	30	1	HKEF	
CCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	101548026	OZRLDKGFFXKPJG-ISILISOKSA-N	414.742	8.663	30	1	HKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccc5ccccc45)[C@@H]3C[C@H]12	103221918	HLPXOCLCSAPGPO-OKUNKEHBSA-N	404.506	5.309	30	1	HKEF	
CCCCCC[C@H](O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	169373389	KIFOOZXIDKFEPQ-ASIZETSESA-N	416.602	5.242	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)c4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	195471276	CUEKFFVEJQQDDZ-OUPFDKTMSA-N	424.701	6.592	30	1	HKEF	
C=C1[C@H](OC(=O)C=C(C)C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3	238757904	ZNAQRFWUMXTQHU-YMDBRDODSA-N	400.559	5.528	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	253987042	YIKKMWSQVKJCOP-CZNNEYOPSA-N	400.647	6.568	30	1	HKEF	
C=CCc1cccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12	587090929	CDCRVPWCRKILJW-UHFFFAOYSA-N	401.310	5.313	30	1	HKEF	
CC(C)(C)OC(=O)N[C@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C1CCCC1	587225087	JRRGSWOTEZCEBE-INIZCTEOSA-N	408.424	5.209	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc(F)c(Br)c3[nH]2)c1	587231030	QPJWHVSEWIXFQQ-UHFFFAOYSA-N	422.261	5.010	30	1	HKEF	
N#CC[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328327	JKHYAXVDKJLAPT-GGAORHGYSA-N	407.828	5.353	30	1	HKEF	
N#CC[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343538	CMXQILQYOVOVGT-UKILVPOCSA-N	412.420	5.181	30	1	HKEF	
N#C[C@H](F)[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507746	OAPBZOJWFKUIBP-PZJWPPBQSA-N	403.375	5.307	30	1	HKEF	
C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(C)C	587598431	XSDUVALNFNBKMF-BVAGGSTKSA-N	416.473	5.611	30	1	HKEF	
Cc1cccc2c3c([nH]c12)[C@@]1(CC3)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188481	JUJSXRHSYVRTHB-LBNVMWSVSA-N	403.529	5.789	30	1	HKEF	
C=C(C)CC[C@@H](Cc1c(O)cc(O)c(C(=O)[C@@H](C)CC)c1O)/C(C)=C/CC=C(C)C	1857534860	NGSVHJWDRJIOCR-SSZJAJAKSA-N	414.586	6.850	30	1	HKEF	
COc1cccc([C@H]2c3c(ccc4ccccc34)OC(=N)[C@]2(Br)C#N)c1	1857588860	WEWQXDSJRKNOQS-FPOVZHCZSA-N	407.267	5.007	30	1	HKEF	
CC(C)c1nc(C(=O)NCc2ccc(Cl)c(F)c2)c(-c2ccc(C#N)cc2)s1	1857615348	DXSOOMZXNXJKCU-UHFFFAOYSA-N	413.905	5.528	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4cccc(C)c4)cn3c2)cc1	1911571452	BVAJLFNOLTUWRY-JOCHJYFZSA-N	424.500	5.470	30	1	HKEF	
CC(C)=C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356518778	BSEBVXAFMZVRFJ-XQQPJJDASA-N	414.630	5.315	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CC[C@H](O)[C@]2(CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12	5888187	BSSPRCKKWJRAJZ-CBYDYUFMSA-N	405.626	7.207	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCO[P@@](=O)(O)OC[C@H](N)C(=O)O	14236047	DVFFVSCWYBNHJP-SFHVURJKSA-N	409.504	5.013	30	1	HKEF	
CCCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	43352515	AKUGUCQVEDUJPD-UHFFFAOYSA-N	422.565	7.465	30	1	HKEF	
CCCCCCCCCCCCc1cn(CCc2ccc(OC)c(OC)c2)nn1	84635856	ZELBWRSPIIOGKV-UHFFFAOYSA-N	401.595	6.001	30	1	HKEF	
CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)[nH]1	84689799	XMTZERXMBURMQO-UHFFFAOYSA-N	417.509	5.372	30	1	HKEF	
CO/N=C(/c1cccc(F)c1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103276098	BRKQYEFXVLVNMA-OOAXWGSJSA-N	404.363	5.217	30	1	HKEF	
C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255286926	ZFWLTWOZGSIECZ-JDLQYZBYSA-N	422.697	8.153	30	1	HKEF	
C[C@]1([C@H]2CC=C(Br)CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963191798	IEWKCDXXFHARSX-ZTCOLXNVSA-N	421.382	6.104	30	1	HKEF	
CCCCCCCN1C(=O)[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C1=O	1857617747	ANCDLQKPVSSDHS-YCIYHOANSA-N	407.941	5.200	30	1	HKEF	
O=C(O)[C@H]1CCCN(CCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1	1857634015	KAZIDTOHSJUEBD-XJPNONJMSA-N	411.505	5.793	30	1	HKEF	
C[C@H](CCC=O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356389085	GUPIXAPMSOUQDQ-WKWIIZQQSA-N	400.647	6.402	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O	2356540865	BGZLDYWPLZVXDX-GOSISDBHSA-N	408.494	5.496	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)C)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@]12C	2356574123	NVPKTQMHKYNPJW-BHKAQDGGSA-N	400.559	5.550	30	1	HKEF	
CCCCCCCC[C@@H]1O[C@@]2(CCCCCCCCCC(=O)O)O[C@H]1CC[C@@H]2O	2356720800	KIMHBIAVZVBRQI-CDNNERCOSA-N	412.611	5.968	30	1	HKEF	
CC(C)=CCC1=C(c2c[nH]c3ccccc23)C(=O)C(O)=C(c2c[nH]c3ccccc23)C1=O	38839209	JZRJQJYIPSFKHJ-UHFFFAOYSA-N	422.484	5.880	30	1	HKEF	biogenic
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)CC(C)=O	85831619	JOPYJNRQQOWTHX-KHPPLWFESA-N	406.695	8.913	30	1	HKEF	endogenous,in-man
CCCCCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1	100900233	SYGJRXKBDUVCFN-RUZDIDTESA-N	410.579	6.545	30	1	HKEF	
Cc1ccc(C(=O)/C=C2\Nc3ccccc3N=C2NC23CC4CC(CC(C4)C2)C3)cc1	102943404	OEPNBRXPZBHLGO-CFRMEGHHSA-N	411.549	5.776	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	255215469	HHXYJYBYNZMZKX-SUWMKODTSA-N	410.730	9.054	30	1	HKEF	
Fc1cc2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2cc1C(F)(F)F	587116354	UXWTZNCBRIDOCI-UHFFFAOYSA-N	400.257	5.350	30	1	HKEF	
N#Cc1cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2cc1C(F)(F)F	587116449	XQZLTRDTFJEOHD-UHFFFAOYSA-N	407.277	5.082	30	1	HKEF	
CCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587402740	HHXLTYVBKRKYJL-MHZLTWQESA-N	407.598	7.359	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cn(C)c3cccc(OC)c23)c2c1C=CC(C)(C)O2	653909233	FXZVUJVQFCKADY-PKNBQFBNSA-N	403.478	5.276	30	1	HKEF	
C[C@@H](NC(=O)c1nc(C2CCCCC2)sc1-c1ccc(C#N)cc1)c1ccccc1	1857583248	BNVBCPNTEXOPEH-QGZVFWFLSA-N	415.562	6.220	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(O)cc1	1857631816	LSZNMKYPBLRLGC-HSZRJFAPSA-N	420.619	5.699	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	2356544048	AISGRNAXIWVGKW-QHQQUNEMSA-N	424.537	5.019	30	1	HKEF	
CC(C)CC[C@@H](O)[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356636577	MXVADBXVPOEEOT-COHRSIIPSA-N	416.646	5.539	30	1	HKEF	
CC(C)c1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O	5963432	ZUOZJACWRCPJQD-UHFFFAOYSA-N	416.542	6.562	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@](C)(CCC=C(C)C)O3)cc1	34629758	PGVCUGNEGHSLPL-CNXGWSFGSA-N	404.506	6.208	30	1	HKEF	
CCOC(=O)C1=C(c2ccc3ccccc3c2)NC(C)=C(C(=O)SCC)[C@@H]1CC	40894710	ROGVDUQSAPUMGT-IBGZPJMESA-N	409.551	5.297	30	1	HKEF	
CCCCCCC/C=C/CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	44220478	BFRGODJEGSKPQF-MDZDMXLPSA-N	417.634	7.055	30	1	HKEF	
Cc1ccc(CN/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)o1	72141381	PAAZSJZKVXVECD-UHFFFAOYSA-N	413.433	5.600	30	1	HKEF	
CCC1=C(C(=O)CC2CCC(CC)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1	84605369	BGKVOJONMIIZFZ-ABNGFUMUSA-N	404.938	5.239	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@H](CCO)C1=O	101340891	ZXWHQEXGPDXNBD-OAQYLSRUSA-N	412.611	6.342	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	118936911	NEYDVBKPEQZSBX-BYEQQZSASA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCC	138545234	OGTLNRSFHFQTMC-SSEXGKCCSA-N	422.826	11.805	30	1	HKEF	
O=C1Nc2ccc(Cl)cc2[C@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12	169724608	NZDPFCRITSSRRG-FQIOEHTJSA-N	413.308	5.150	30	1	HKEF	
CC(C)=CCC/C(C)=C/Cc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)c(O)c1O	238786350	YEWMEINFMUQGOX-XKELTPHGSA-N	406.478	5.655	30	1	HKEF	
CO[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1	255284686	YLJFYUPNPBFGPI-UYJAGUDYSA-N	414.674	7.222	30	1	HKEF	
Fc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2cc1-n1cccn1	587095229	SFNPHAQHVRQQRO-UHFFFAOYSA-N	414.284	5.592	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OCc3ccccc3C#N)c1)CC2=O	587471039	YBVLHBOAZVFLEJ-VWLOTQADSA-N	413.473	5.502	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#Cc2ccccc2)cc1	587602587	KDFRZJILHJCTBB-LSYYVWMOSA-N	418.448	5.495	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2cccc(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587732990	PGTJCTVMEHKNPW-MRRFBWAASA-N	405.286	5.055	30	1	HKEF	
N#C[C@H](c1nc2ccccc2s1)[C@H]1c2ccsc2CCN1Cc1cccnc1	962993384	IHWLRDUDYAJTGQ-LAUBAEHRSA-N	402.548	5.160	30	1	HKEF	
C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1	1857647517	ZHTUNTNEADBCIG-UHFFFAOYSA-N	403.522	5.211	30	1	HKEF	
Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc2cccn2c1C(=O)c1ccccc1	1857655511	OOGPZPBHAYDGJZ-SDNWHVSQSA-N	410.429	5.283	30	1	HKEF	
COc1c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1	2356388494	HOTYOZVURUOVTK-UHFFFAOYSA-N	422.521	5.726	30	1	HKEF	
C=C(CCC[C@H](C)CCC[C@]1(C)CCCC(C)(C)O1)[C@H](COC(C)=O)OC(C)=O	2356423980	MWIVNGBJWOARQO-JKFKMHIGSA-N	410.595	5.752	30	1	HKEF	
C=C(C)[C@@H]1CCC2=C1[C@@H]1CC[C@@H]3[C@](C)(CC[C@]4(C)C(C)(C)CC[C@@]34C)[C@]13C[C@H]2OC3=O	2356586212	PUTPRDKAFYOJSP-DAJZCGGUSA-N	422.653	7.244	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C	2356657201	XSZORHZOJFLYHY-HJNSJCIYSA-N	412.702	7.801	30	1	HKEF	
O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1	13441389	VLXHBDQPEQIUPU-DSDNZOFKSA-N	405.497	5.550	30	1	HKEF	
CCCCCCCCCCC(C)(C)NC(=O)Nc1c(C(C)C)cccc1C(C)C	14234074	SJZGSWALQDJXGS-UHFFFAOYSA-N	402.667	8.364	30	1	HKEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2SCc1ccccc1	27978649	NWMGPUGOYGLKPO-NQVVJALKSA-N	408.607	5.567	30	1	HKEF	
CCCCCCCCC[C@@H](C)/C=C/CC(=O)NCCCN(C)CCCCN(C)C	42852165	REPZVFPZZXRMMQ-MMYRTMNYSA-N	409.703	5.489	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CC[C@@]2(C)[C@H](CC[C@@H]2[C@H](C)CCCC(C)(C)O)C1	59206201	DKOMOBACZVWHBL-JNXDKXOUSA-N	400.647	6.734	30	1	HKEF	in-vitro
C=C(C)[C@@H]1CC[C@@]2(C)CC([C@]34CC[C@@H]5CC[C@](CCCO)(CC3)[C@]5(C)N4)=CC(C)=C2C1	85550104	BLFZCMUOXCMILN-DEVKDPKBSA-N	423.685	6.859	30	1	HKEF	biogenic,in-vitro
O=C(/C=C/c1ccccc1Cl)c1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	103168276	HRDHZNNRLXWJOI-WXUKJITCSA-N	407.296	6.786	30	1	HKEF	
COc1ccc(N2COc3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc3C2)cc1	103292305	LKEUSNHBFYODAY-UUILKARUSA-N	405.881	5.601	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1	103931940	AIMURAHDYXRZJJ-IQMCKVSPSA-N	423.534	5.522	30	1	HKEF	
Fc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2cc1C(F)(F)F	587095422	YIELSGPSXOHGTH-UHFFFAOYSA-N	416.218	6.425	30	1	HKEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1c2nc2cccc3c2c1CC3	587214668	CUHNCGLLIZUDHY-NMXXMRQSSA-N	411.545	5.058	30	1	HKEF	
N#Cc1ccccc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568273	BGCAVPAFJRGERU-SQHAQQRYSA-N	419.436	5.169	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587734267	RJWIZZZAEUSPJE-QKFKETGDSA-N	421.313	5.750	30	1	HKEF	
Cc1cc(-c2cccc(C#N)c2)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1	1857636220	QOOKVBVTEODITI-UHFFFAOYSA-N	416.488	5.413	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)O	2356353839	TWCHOSLQRYVKGK-UHFFFAOYSA-N	422.738	10.010	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]23O[C@]24CC(=O)C2=CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C	2356568554	DJVSRKXHTYPLOV-MOGIAFPTSA-N	424.625	6.073	30	1	HKEF	
C[C@@H](CC=CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356806410	VSWSSOSCEINXCA-ZPLHSRBHSA-N	414.630	5.459	30	1	HKEF	
C=C(C)CC[C@H](CC=C(C)C)[C@H](C(=C)C)[C@@](C)(CC=C(C)C)C(=O)c1cccc(O)c1	15252093	MTCPKFHUPWTJSP-PZFKOMAXSA-N	422.653	8.459	30	1	HKEF	biogenic
CCCCCCCC[C@H](O)/C=C/c1cccc(C[C@H](O)c2cccc(C(=O)O)c2)n1	36189786	RCRCLEWESDDZHO-BUZBWCNWSA-N	411.542	5.181	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	86050831	WKFKSNVXRXRIMT-UHFFFAOYSA-N	408.755	10.348	30	1	HKEF	
C=CCOc1ccccc1[C@H](CC=C)Nc1ccc(Oc2ccc(Cl)cc2)cc1	103167528	QMIDCUROTQRKBR-DEOSSOPVSA-N	405.925	7.426	30	1	HKEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1OC(=O)C=C(C)C	238750859	ZNAQRFWUMXTQHU-NPBKIYRYSA-N	400.559	5.528	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586984952	JTZIUZACMVBRMJ-SFHVURJKSA-N	415.722	5.036	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc2c1	587152025	JNFAOBHJZFJGOT-LJQANCHMSA-N	421.273	5.538	30	1	HKEF	
N#Cc1c(-c2ccc(-n3cccn3)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587628612	XSQRYMDERMLPKZ-UHFFFAOYSA-N	420.316	5.930	30	1	HKEF	
C=C(C)COCCNc1ccc([C@@]2(C)NCCc3cccc(-c4ccccc4)c32)cc1	962673503	YWNVNCVGAIZVTO-MUUNZHRXSA-N	412.577	5.767	30	1	HKEF	
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)c(F)cc1O	1857571509	NHZGYQQQLQHMHH-UHFFFAOYSA-N	401.665	5.475	30	1	HKEF	
CN1c2c(ccc3ccccc23)-c2ccccc2[C@H]1C#CCOc1ccc(C=O)cc1	1857755301	IKZITWMPFSFJES-HHHXNRCGSA-N	403.481	5.893	30	1	HKEF	
CC(C)CC[C@@H](O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356806045	ZZMRDTYTBABIOX-TXLJJDLMSA-N	414.630	5.459	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C)CC[C@H](C[C@H](CO)CC1=CCN=C1)C3	2356812320	BTKNTHLYOYWKCD-UDQSROKGSA-N	407.642	6.377	30	1	HKEF	
C=C(C)[C@H]1Cc2c(c(C(=O)CC(C)C)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1	13429372	RFHMEYQQYUJGMP-LJQANCHMSA-N	404.462	5.274	30	1	HKEF	biogenic,in-vitro
O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2F)cc1	13644514	VMQRFRKRKATULH-UUILKARUSA-N	412.823	6.158	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c(C(=O)/C=C/c3cc(O)ccc3O)c2O)O1	14713353	XCEZBQHYBPOJIV-VQEXNLMWSA-N	422.477	5.316	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	42802756	JMBQPTZPRPQDNP-NBYKRXDLSA-N	418.662	5.571	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O	102193009	XILGKUFKDWNZBF-HCSXILQISA-N	418.662	5.618	30	1	HKEF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621396	NTJZUWWTNLXHQE-MGQPZGEWSA-N	416.690	6.702	30	1	HKEF	
CCCCCCCC/C=C\C/C=C\C/C=C/C/C=C\CC[C@@H](C)C(=O)NCCF	231934573	GHGKPXOUKZEHPZ-HLEGTYJGSA-N	405.642	7.634	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)C=C(C)C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238757931	DUZGUACOKZYMFB-FXZWVVHNSA-N	400.559	5.528	30	1	HKEF	biogenic
O=C(O)/C(Cc1ccc(F)cc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	299840538	XYUINEQVOGRSLV-HAHDFKILSA-N	424.284	5.351	30	1	HKEF	
N#Cc1ccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)cc1	587586846	KFYWKVXOKCPXIU-JYFHCDHNSA-N	420.424	5.029	30	1	HKEF	
CC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626479	UWZFNRPAEMCUHG-UHFFFAOYSA-N	413.186	6.062	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732055	KJVBTJPUTKHACJ-JLCFBVMHSA-N	415.350	5.577	30	1	HKEF	
CCCCCCCCOc1cc(N)c(N)cc1C#Cc1cc(Cl)ccc1OC	587900501	MROKZNVZUUSCLL-UHFFFAOYSA-N	400.950	5.652	30	1	HKEF	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](CCc2ccccc2)C2=C(CCCC2=O)N1	1857607706	HCSRAEDXQFFQQW-HXUWFJFHSA-N	400.522	5.067	30	1	HKEF	
COCOc1ccc(/C=C2\Cc3cccc(OCc4ccc(OC)cc4)c3C2=O)cc1	1857643955	XFQYZTSWBJXADK-KGENOOAVSA-N	416.473	5.079	30	1	HKEF	
Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1c(Cl)cccc1Cl	1911578575	ORTFQIFJANWUTN-CCEZHUSRSA-N	418.323	7.413	30	1	HKEF	
C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356433994	APRTUYUNMHTWBF-ZJHFJWEFSA-N	400.647	6.712	30	1	HKEF	
CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356440032	KPJHPDBIDIPMHT-ALIJYBHXSA-N	424.669	7.188	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H]5OC[C@]4(C[C@@H]5O)[C@H]3CC[C@@]21C)C(C)C	2356503561	LYWSEDLCASLVDW-SZXOVQPSSA-N	410.642	6.320	30	1	HKEF	
CCCCCCCC[C@H](C)CCCCCCCCCCCCC=CCCCC(=O)O	2356524142	RVIGBPRDORCFKP-MHZLTWQESA-N	422.738	9.865	30	1	HKEF	
CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@]3(O)CCC(=O)O)[C@@H]21	2356531994	DNHCHRGCTVRAFT-UQGMEGNQSA-N	402.575	5.140	30	1	HKEF	
CCCCCCCC[C@H]1O[C@@]2(CCCCCCCCCC(=O)O)O[C@H]1CC[C@@H]2O	2356720802	KIMHBIAVZVBRQI-VCHRRKICSA-N	412.611	5.968	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC[C@@H]4[C@H](CO)CC[C@]4(C)[C@H]3CC[C@]21C	2356803632	XHGCPIJZKCGPSZ-HXBRSWRKSA-N	400.647	6.425	30	1	HKEF	
CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=C(C)CC[C@H](C)C1=O)OC	14585869	QZTCGQDWMBSYHN-ZRVLQHQASA-N	424.025	5.863	30	1	HKEF	
CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1	28091697	GTDOJZMTDFGYAD-UHFFFAOYSA-N	406.547	6.171	30	1	HKEF	
Cc1ccccc1SC1=C(O)O[C@@](COc2ccccc2)(c2ccccc2)CC1=O	28476261	SKWNBWDPDKWOJF-VWLOTQADSA-N	418.514	5.778	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	40972395	AJIBEBUBGLMKAS-CUGBIUFQSA-N	402.663	6.600	30	1	HKEF	
CCOC(=O)/C=C/CO/N=C/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	45347896	ZZBLJGVWOVTIGB-UQOOMQAVSA-N	421.666	7.494	30	1	HKEF	
N#Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1	49089045	RCCBJHSSJMJYJP-UHFFFAOYSA-N	407.473	5.023	30	1	HKEF	
CC(C)=CCC/C(C)=C/Cc1cc(/C=C\C(=O)c2ccc(O)cc2O)c(O)cc1O	95912675	ARIUOJMONLRTJR-GQDNYGLFSA-N	408.494	5.640	30	1	HKEF	biogenic,in-vitro
C=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC	169348834	LBYDPIJWXFEKAF-HVTBUZGZSA-N	412.570	5.079	30	1	HKEF	
O=C(O)Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626133	PVRGLIQVLLUKCM-UHFFFAOYSA-N	423.259	5.778	30	1	HKEF	
N#Cc1ccc(-c2csc([C@H]3CCCN(C(=O)OCc4ccccc4)C3)n2)cc1	587921782	YSTYWXHUVDYWMW-FQEVSTJZSA-N	403.507	5.198	30	1	HKEF	
CCCCCCCC[C@]1(CCC)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962648887	YQBSCZPATPDWFO-XRKRLSELSA-N	418.669	7.180	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-c2cccnc2)cc1	963201496	GTYCZXNWWXKOAU-IZLXSDGUSA-N	401.513	5.961	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)C1CCCCC1	2356305407	TYBVNCMGPYJIPL-XZOQPEGZSA-N	401.615	6.371	30	1	HKEF	
CC1(C)O[C@@]23CC[C@@]4(C)c5cc6[nH]c7ccccc7c6cc5CC[C@H]4C2=CC(=O)[C@H]1O3	2356324895	LXVZDJWVNOXLAL-NNFXHWNNSA-N	413.517	5.334	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OCC=Cc1ccc(O)c(OC)c1	2356483152	YIBOXUZUHGOJRD-UHFFFAOYSA-N	418.618	7.439	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](O)CCCC(C)(C)O	2356579035	OWABKLJLXHICIK-PJNXIOHISA-N	402.619	5.459	30	1	HKEF	
C=C[C@@](O)(C(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356629920	VJZMDHUFPFDPDV-ZDYZDALCSA-N	400.647	6.136	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]12O[C@@]1(CC=C(C)C)C(=O)c1c(cc(O)c(C)c1O)C2=O	2356656355	SPBCICJVKKIBOS-FTJBHMTQSA-N	424.537	5.732	30	1	HKEF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356806405	VSWSSOSCEINXCA-BYJKJZODSA-N	414.630	5.459	30	1	HKEF	
O=C1C=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H](c2ccc3c(c2)OCO3)C1	36388251	DQAUVYMZZHUCFM-LJQANCHMSA-N	416.448	5.664	30	3	HKEF	
COc1ccc(-c2cc(Oc3cccc(C#N)c3)nnc2-c2ccc(OC)cc2)cc1	594032	LMVYLDPAAZWNLU-UHFFFAOYSA-N	409.445	5.492	30	1	HKEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@H](CC1CCCCC1)n1ccnc1	13738905	RYKVOMMKBDCDOB-KZKMBZSSSA-N	403.567	5.602	30	1	HKEF	
C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1	13862296	DZIVFTSZIVQCKX-SQJMNOBHSA-N	405.586	5.203	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12	13980848	UDEUILCJIUDPIH-QOCHGBHMSA-N	400.638	6.475	30	1	HKEF	
C=CCC[C@@H](COCCCCCCCCCCCCCCCCCC)NC(C)=O	36144454	PMYNSBPXTCEFES-SANMLTNESA-N	409.699	7.735	30	1	HKEF	
O=C1NC(=O)[C@](CC#Cc2ccc(Cl)cc2)(Sc2ccc3ccccc3n2)S1	40631979	DTXXREJKSVBOIT-OAQYLSRUSA-N	424.934	5.101	30	1	HKEF	
O=C1C2=C(C(=O)c3ccccc31)N(Cc1ccccc1)CCc1c2[nH]c2ccccc12	45324066	VMSMZBDNANCGAB-UHFFFAOYSA-N	404.469	5.017	30	1	HKEF	
CCCCCCCCCC(=O)CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C	72107675	VLWKSABCDXFRCV-UHFFFAOYSA-N	403.954	5.779	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C(O)=C(\CCOC(C)=O)COC(C)=O	195214323	GHEZUFGKDWCGSM-AWUDRSFFSA-N	406.563	5.504	30	1	HKEF	
CC[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257633780	XWHBTBBUPBKDBB-JJHUCKBJSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
N#Cc1cc(Br)c2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2c1	587132290	PKZVYCJJUQVROH-OWOJBTEDSA-N	414.131	5.063	30	1	HKEF	
CCCCCCCCCCCCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587478086	BAEXWSISOAMTTJ-NRFANRHFSA-N	402.619	7.770	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587702097	CXSLVAZKIDRHTP-UHLUBPPHSA-N	420.166	5.389	30	1	HKEF	
C#CCOc1ccc(-c2csc(Nc3ccc(C(=O)c4ccccc4)cc3)n2)cc1	621431329	HAWXKHPQHSGLTP-UHFFFAOYSA-N	410.498	5.797	30	1	HKEF	
CCCCCCCCCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32	1772579873	RJLJIQBTBVQTCA-CLAROIROSA-N	405.627	5.184	30	1	HKEF	
C(=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)\c1cccc2ccccc12	1857574577	PYFJTFKWEMOVDS-WPWMEQJKSA-N	405.526	7.076	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(CCCC)CC3)c2O)c1	1857634602	CMTUDFNQDQXLGT-UHFFFAOYSA-N	420.597	5.140	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356309058	VHVYGWHTXBBBLX-LZCXECNNSA-N	422.641	5.960	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CC=CC(C)(C)OC)[C@@H](C)C1=O	2356448636	KHLSTGAGUBFXRF-RZUBCFFCSA-N	420.590	5.121	30	1	HKEF	
C=C(C)[C@@H]1C[C@H](O)[C@]23CC[C@]45C(=O)O[C@]12[C@@]43CC[C@H]1[C@]5(C)CC[C@H]2C(C)(C)C=C[C@]21C	2356599505	CGJBZZJDYHXUIM-JPVNXQLBSA-N	422.609	5.434	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H]1C[N+](C)(C)CCO[P@@](C)(=O)O1	14285763	CKDKKQUAOZZVAI-NEKDWFFYSA-N	418.623	7.173	30	1	HKEF	
CCCCCCCC[C@H]1O[C@H]1C/C=C\CCCCCC/C(O)=N/S(C)(=O)=O	43366237	NSAXUECXPWZZQZ-POFKAMAYSA-N	401.613	5.707	30	1	HKEF	
CCCCCCCCNC(=O)Oc1ccccc1OC(=O)NCCCCCCCC	43427434	ZJULVVIDWRIWLF-UHFFFAOYSA-N	420.594	6.584	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(Cl)ccc32)cc1	44052935	SPBNSNIAHRKAAY-UHFFFAOYSA-N	411.973	6.846	30	1	HKEF	
C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(I)cc2)cs1	84726161	GIQFDQQIYAZZCW-FXONDUCNSA-N	411.312	5.393	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	86037206	XVIQCCFXDXUXNE-JPJACQMESA-N	420.593	6.749	30	1	HKEF	biogenic,in-vitro
C=C1c2ccccc2C(=O)N(C)c2ccc(CCCCCCCCCCCC)cc21	95555917	CVBOKWXYUANEIV-UHFFFAOYSA-N	403.610	7.802	30	1	HKEF	
Brc1ccc2[nH]c(C#Cc3cc4ccc(Br)cc4[nH]3)cc2c1	103259895	ZVVLEXNQOZNDEM-UHFFFAOYSA-N	414.100	5.574	30	1	HKEF	
CN(c1ccccc1)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)c1	114592317	YUPPYWRSRQNJKM-UHFFFAOYSA-N	420.472	5.279	30	1	HKEF	
CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137580945	GTVGEFKOFCNASA-XVHYEFMISA-N	414.630	5.747	30	1	HKEF	
CCCCCC/C=C\CCCCCCCC/C=C\CCc1ccc(CC(=O)O)o1	140499734	WRGYPEJIHKRYHB-GROAESOISA-N	402.619	8.043	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	255260863	QHZOQGPHNIEZFK-AKYHJKLSSA-N	412.702	7.945	30	1	HKEF	
C=C(CC[C@@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C	255282702	XZRZQGBAEXZMIT-SJYVPMOPSA-N	412.702	7.945	30	1	HKEF	
COc1ccccc1/C=C/C(=O)c1ccc(OC)c(/N=C/c2cccc(OC)c2O)c1	473087637	LFCIOENGSVLUQB-OQUGPSRRSA-N	417.461	5.065	30	1	HKEF	
N#Cc1cc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2cc1C(F)(F)F	586900977	ONYMMDOZFJNLRB-UHFFFAOYSA-N	411.339	5.105	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)n(-c3ccc(Cl)cc3)c1C)O2	587378459	CHNGAXKSIKRRBK-XMMPIXPASA-N	419.912	5.413	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)c(C(F)(F)F)c1	587892827	NPYBJIRCDLSIES-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c[nH]nc1-c1ccc(Cl)cc1	963193040	JSVNRGTXEFDVDL-AZGAKELHSA-N	424.935	5.942	30	1	HKEF	
CC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@@H](C)CC	1772633291	OZWARXPEZQJYAS-OBDUDYRVSA-N	402.542	6.027	30	1	HKEF	
CCC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1[C@@H](C)CCC	1857605981	FSFYPWALIHPIEN-XOKCBZJDSA-N	406.574	6.210	30	1	HKEF	
C=C(CCCC(C)=CC=C[C@H](C)CCCc1ccoc1)C[C@@H]1OC(=O)[C@@H](C)[C@@H]1O	2356306762	RJBUJQUSGFZAMF-OHCFRWENSA-N	400.559	5.780	30	1	HKEF	
C=C1CC[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)cc(C)oc1=O	2356418755	VRKARWSULIQQLF-FTQKRSBRSA-N	414.586	5.382	30	1	HKEF	
COc1ccc2c(=O)c3c(oc2c1)O[C@@](C)(CCC=C(C)CC(=O)C=C(C)C)[C@H]3C	2356420971	TZFPVRHITPOBTG-GKVSMKOHSA-N	410.510	5.708	30	1	HKEF	
CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356603704	MHRFLGDBPPPYBG-BWAHCMIOSA-N	408.670	7.785	30	1	HKEF	
COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(C#Cc3ccccc3)c2c1	13536051	MWBKSPAGZZMVNI-UHFFFAOYSA-N	420.299	5.331	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	27103601	GMRQFYUYWCNGIN-OPSHSZDLSA-N	416.646	5.705	30	1	HKEF	
C=CCOc1ccc(C(=O)/C=C/c2cc(OC)c(CCCCCC)c(OC)c2)cc1	27552521	CDOGIEGWLQYTJE-LFIBNONCSA-N	408.538	6.288	30	1	HKEF	
Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(N)cc3)c2)c1	28473114	NLCUMDCZCLDARQ-YRNVUSSQSA-N	414.549	5.389	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)cs1	38147457	ZRYFIFNRWJOQDZ-UHFFFAOYSA-N	405.519	6.067	30	1	HKEF	
CC(C)(C)CC(C(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574852	WRNFMJWLNOSXEI-UHFFFAOYSA-N	409.292	6.191	30	1	HKEF	biogenic
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C	84415245	LLCFQSPALQQOHZ-FRINSPPISA-N	415.577	5.016	30	1	HKEF	
CC[C@@H]1[C@@H](C)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]1/C=C/c1ccc(-c2cccc(C#N)c2)cn1	84605006	UKWRRTFFJMTUIX-RLKLDDTBSA-N	400.522	5.493	30	1	HKEF	
C[C@H](c1ccccc1)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21	84617521	SKIBUXKPNGJOQZ-OAHLLOKOSA-N	407.395	5.292	30	1	HKEF	
CCCO[C@H]1CCCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21	101099978	NEMWODFZWVJHSL-OINMWHHXSA-N	408.542	5.226	30	1	HKEF	
O=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=C2OC[C@@H]3CO[C@@]2(O3)c2ccccc21	101723434	ABQBUXPPPFZVDX-CTPDPPMGSA-N	422.908	5.363	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCCCC(=O)O	169621952	YTXNXYICWVEHLL-BEKHICDCSA-N	420.722	9.786	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C(S)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253636913	WSRREXJMEDWIHM-SUNSNLEWSA-N	403.632	5.307	30	1	HKEF	
Fc1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587108632	GKUVEPGVURFJGR-UHFFFAOYSA-N	416.218	6.425	30	1	HKEF	
Fc1cc2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2cc1C(F)(F)F	587123137	GUEUUOAATVIKII-UHFFFAOYSA-N	424.341	6.053	30	1	HKEF	
N#Cc1ccc2c(C(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)coc2c1	587279346	RYXFUHLTZRVURX-UHFFFAOYSA-N	422.440	5.026	30	1	HKEF	
CCCCCCCCCCCCCCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587404751	ZEECPHIGQXCINJ-AREMUKBSSA-N	401.635	7.782	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC2CCCCC2)c(F)c1F	587914492	BLJQTHJDWFXRLM-UHFFFAOYSA-N	420.843	5.679	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1F)N(C(=O)OC(C)(C)C)CCO2	587918038	ZBKVXCQWPHBEAU-UHFFFAOYSA-N	417.864	5.021	30	1	HKEF	
N#CCCCCCC[C@@H]1CCC[C@@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1	962701839	HBUXOYMDOXEVCM-TYBLODHISA-N	414.634	6.439	30	1	HKEF	
CC[Si](C#C[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21)(CC)CC	962950914	FHQVJAIXPAPUHZ-LJQANCHMSA-N	409.568	5.449	30	1	HKEF	
C[C@@H]1CC[C@@H]([C@@H](C)C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)C2=CC(=O)CC[C@H]21	1772579108	ZBCOVOBWNJSRMN-YKCBXCCJSA-N	422.956	5.928	30	1	HKEF	
COc1cc(/C=N/Nc2nc3cccc(C)c3s2)ccc1OCc1ccccc1	1772627661	FCYWZUOTHAHXKE-ZVHZXABRSA-N	403.507	5.638	30	1	HKEF	
Cc1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1	1911584901	VQSWXFBQNSWICN-RWPZCVJISA-N	417.537	7.462	30	1	HKEF	
C=C(CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356313403	YAYHNBUEPIFFFT-IUOJYFCMSA-N	412.702	7.945	30	1	HKEF	
C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C	2356356885	NVJJHEZLHOXYFY-LHYHIUPHSA-N	408.670	7.310	30	1	HKEF	
C=C1[C@H]2CCC3=C4CC[C@@H]([C@@H](C)CC[C@@H](CC)C(=C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC[C@H]1O	2356399164	OTYCHMHECAQJQN-AXDHJRCVSA-N	424.713	8.255	30	1	HKEF	
Cc1cccc(C)c1N=CN1c2ccccc2-n2cccc2[C@H]1c1ccc([N+](=O)[O-])cc1	263590252	DJUFWCMWNTYJGJ-AREMUKBSSA-N	422.488	6.272	30	3	HKEF	
CCn1cc(CN(/C(O)=N/c2cccc(OC)c2)C2CCCCCC2)c2ccccc21	4913156	JTDDTPDOPJKWJX-UHFFFAOYSA-N	419.569	6.440	30	1	HKEF	
CN(O)C(=O)CCCCCC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12	43122187	OODBDCJTXSJPJY-UHFFFAOYSA-N	417.553	5.600	30	1	HKEF	
CN(C)c1ccc(/C=C/C(=O)c2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)cc1	45286403	LDLXLBRNTBXENQ-GXDHUFHOSA-N	411.457	5.128	30	1	HKEF	
COc1cc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)s2)ccc1O	53299086	UXPVYKOMQVQFNK-ZMOGYAJESA-N	414.490	5.159	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	62240029	LVXORIXZNUNHGQ-UHFFFAOYSA-N	408.755	10.348	30	1	HKEF	endogenous,in-man
Cc1ccc(S(=O)(=O)/C(=C/c2cc(C)cc(C)c2)C(=O)c2ccc(Cl)cc2)cc1	64521363	OCNHQHMXSFPIPF-HZHRSRAPSA-N	424.949	5.963	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCOc1cc(O)c(C(C)=O)c(O)c1	64521415	ADTXTLLYBGZQMS-KHPPLWFESA-N	418.618	7.717	30	1	HKEF	
Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)N[C@@H]3C[C@H](C)CC(C)(C)C3)ccn2)c1	72101786	GDTUSTOALMVNMF-AZUAARDMSA-N	409.574	6.246	30	1	HKEF	
CCCCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1	101639448	HJRPPLYJBGLPFO-QHCPKHFHSA-N	411.545	6.542	30	1	HKEF	aggregator
N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1	103231636	COTNVRIGCSTBHG-UHFFFAOYSA-N	422.454	5.779	30	1	HKEF	
CC1=C(/C(O)=N/c2ccc(C)cn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(O)CCCC2=N1	103660440	YPTXMBLVJLLMBO-HSZRJFAPSA-N	416.525	5.552	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	115177416	GGMODBLKJHKUEX-STSYBBLISA-N	424.713	7.945	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C1/C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O	253633101	DQENVRIDXFEYAZ-FSWUQEFOSA-N	404.547	5.300	30	1	HKEF	
N#Cc1cc(Br)c2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c2c1	587083853	OVRVLKDHAQMIAL-UHFFFAOYSA-N	409.674	5.579	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587334263	HVYVSKITQKJQCI-OQRIRGNISA-N	415.464	5.644	30	1	HKEF	
C[C@@H](CC#N)[C@]1(c2cccc(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587733364	QRXKITORUUOFLO-MRRFBWAASA-N	405.286	5.055	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587733574	OTCPTYHACMDRPN-GXZWQRSESA-N	401.323	5.224	30	1	HKEF	
Cc1ccc2c([C@@]3(CC#N)N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587800589	BUDRQADIBPFRCS-ZSEKCTLFSA-N	412.306	5.069	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@H]3C[C@@](C)(O)CC[C@@H]3C(C)C)c2O)c1	653792914	MFTVKFYJAGKVOR-ZNFSXRAMSA-N	420.593	6.513	30	1	HKEF	
CCCCCCCC[C@@]1(CC)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963178442	LAOMPNKALSNDDV-OXJNMPFZSA-N	419.915	6.314	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccc(C2OCCCO2)c1	963197318	SNLODUCEONWJNP-FTJBHMTQSA-N	410.517	5.334	30	1	HKEF	
C[C@@H](CC[C@@H](C)CC(C)(C)C)[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198705	ADBLTWOPLUEDTA-JRAXSAEOSA-N	402.626	7.339	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356285405	IVVQZKHUQOPDBT-XYYMUHEFSA-N	410.642	6.510	30	1	HKEF	
CCCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	43706067	DZGNXPPJTWZZQT-UHFFFAOYSA-N	401.599	5.172	30	1	HKEF	
CCCCCCCN(C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	49775110	KUWNYQSGXDSFCP-CSRQKKPBSA-N	402.667	5.778	30	1	HKEF	
Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccnc3ccccc23)n1	53299159	MOSBNPJRRQLTDV-UHFFFAOYSA-N	401.473	5.389	30	1	HKEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cccc2ccccc12	103221914	HLPXOCLCSAPGPO-JTFTYHOWSA-N	404.506	5.309	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	136739213	IZEARVDHWBTRLQ-JALDGMGYSA-N	414.674	6.814	30	1	HKEF	biogenic,in-vitro
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccc(C)o3)cc(C(=O)O)c2c1	587909609	ZZTPZEWGKVQOAQ-UHFFFAOYSA-N	417.848	5.563	30	1	HKEF	
N#Cc1sccc1COc1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1	963098743	JBQSMEYLCMYTQM-HYBUGGRVSA-N	404.510	5.448	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963198417	UUVONNMKTZHMGM-XDAJTCOGSA-N	405.545	5.911	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(F)cc1	1857637789	GQWQWBAYCVIEHM-HSZRJFAPSA-N	422.610	6.132	30	1	HKEF	
CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)CC[C@H]1OC1(C)C	2356574049	LMVCGMIGVKSDEQ-LJQANCHMSA-N	406.950	6.045	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356684046	IUJSEAGAJKMVBJ-OCXKASJTSA-N	410.686	8.153	30	1	HKEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	2356794397	LEDSCTGHBKLLJP-UUWRYHAYSA-N	410.598	6.177	30	1	HKEF	
CCCCCCCC1=Cc2ccc(F)cc2[C@@H]([C@H](C(C)=O)C(=O)OC)N1C(=O)OC	8682197	NHRFFJSVAGFLEX-SFTDATJTSA-N	419.493	5.028	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1	26966497	CVAZWHZRZNYCOV-IWTVZHICSA-N	400.559	5.082	30	1	HKEF	
CCCCCCCC/C=C1/C[C@H]([C@H](CO)OC(=O)CC(C(C)C)C(C)C)OC1=O	34800425	DPMZWQWNCUJRDN-OCIWUJOISA-N	410.595	5.201	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccncn2)co1	34803517	YMNNADDKVBXEHF-KTKRTIGZSA-N	411.590	7.352	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC	36349549	LNQXPYLBHKTUEL-UHFFFAOYSA-N	407.595	6.742	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1	43362096	BDMBWENRFFKJON-JWQCQUIFSA-N	419.650	6.069	30	1	HKEF	in-vitro
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)c(Cl)c1	58592818	KZGRCCJZQIWWRO-JOCHJYFZSA-N	419.843	5.405	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)c(O)c1	73197441	HSBOLPVTXXRUOM-UHFFFAOYSA-N	420.634	7.445	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	118936816	QXDHYSHOINNEAZ-MJKNIIHTSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
C=C(CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936984	CFOXQEZGDCZKBP-WTJGNDEVSA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
N#Cc1cc(Cl)cc(Oc2c(F)c(CCc3ccccc3)[nH]c(=O)c2Cl)c1	140220151	GQWPFMAGLFKOJU-UHFFFAOYSA-N	403.240	5.270	30	1	HKEF	
O=C(O)CCCCCCCC#CC#CCCCC/C=C/C#C/C=C\Br	205424504	PGMBLPKDWMBTOE-XRDKCLOISA-N	403.360	5.837	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2c1	587028698	ZHVYEUYZMPXVNY-LZQZEXGQSA-N	424.957	5.224	30	1	HKEF	
C/C=C1/c2nc3cccc4c3c(c2[C@H]2[C@@H]3CCC5=CC(=O)CC[C@]5(C)[C@H]3CC[C@]12C)CC4	587215885	WFQQPNJONWUBTO-AULGSIFLSA-N	423.600	6.956	30	1	HKEF	
C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OC(C)C	587439969	MXDVLPYEELKSBA-NTKDMRAZSA-N	408.494	5.098	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#Cc3ccccc3)cc2)N1	587821442	VAUKBPHBTKJBJH-FYSMJZIKSA-N	420.325	5.612	30	1	HKEF	
CCOc1cc(NCc2ccccc2)c(N)cc1C#Cc1cc(Cl)ccc1OC	587899809	DZWQEUSSVLBIMR-UHFFFAOYSA-N	406.913	5.341	30	1	HKEF	
Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1-c1nc[nH]c1Cl	1772600658	QNNRMYIREMZIEO-UHFFFAOYSA-N	422.891	5.011	30	1	HKEF	
CC[C@H](C)C=C(C)C=CC=CC=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356389479	WCQOVQCOVLYQSA-KRWDZBQOSA-N	405.494	5.709	30	1	HKEF	
CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356415413	KQLIEAJMXAYVAV-OCXKASJTSA-N	408.670	7.785	30	1	HKEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12	2356464779	TVJNNVZCBNICJU-KAMZKSLDSA-N	402.531	5.387	30	1	HKEF	
CCCCCCC=CCCCCCCCCC=CCCc1ccc(CC(=O)O)o1	2356504571	WRGYPEJIHKRYHB-UHFFFAOYSA-N	402.619	8.043	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356527833	OIBDKISTMGYAJC-MMBDJHHKSA-N	414.674	6.526	30	1	HKEF	
CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)C2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C	2356596350	JLWLTGDPOZAAAS-OVSKJSCNSA-N	414.542	5.024	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(F)(F)F	28822611	DIRZYMAGAIGCPF-JCMHNJIXSA-N	418.575	6.340	30	1	HKEF	
Cc1ccc(C2=CCC(C)(C)c3cc(C(=O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1	34753025	SBFXPLUUMAMXFA-OVCLIPMQSA-N	422.524	6.702	30	1	HKEF	
C=C1CC[C@H](O)C(F)(F)/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	38791670	AIWQAWSDAARVAO-MSTSCONQSA-N	420.628	7.864	30	1	HKEF	
C=CCn1c(=O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc2ccc(C)cc21	84707921	USSCHGIXZQWPJF-VWLOTQADSA-N	411.505	5.082	30	1	HKEF	
C=C[C@@H](OC(=O)[C@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OCC)c(OC)c1	103213788	HYEMTLHOPGZMHJ-KNQAVFIVSA-N	402.918	5.957	30	1	HKEF	
O=S1(=O)C(/C=N/C2CCCCCC2)=C(O)c2sccc2N1Cc1ccccc1	103537156	KGRAOVJNTPLQHS-HYARGMPZSA-N	416.568	5.118	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@H]1CC3	261497124	MHYWFGFPMGLYBL-DLTWUULASA-N	414.674	6.958	30	1	HKEF	endogenous,in-man
Cc1cc2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O	473132711	UVMMJNJZMWEUKS-UHFFFAOYSA-N	424.500	5.184	30	1	HKEF	
Cc1nc(COc2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)cs1	587020726	XHWDMDUCQHEFNS-UHFFFAOYSA-N	414.412	5.464	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)c(Cl)nc2[nH]1	587089880	FGPBLJMVPZKDLV-UHFFFAOYSA-N	406.035	5.189	30	1	HKEF	
C=C1C(=C(SC)SC)CC[C@]2(CO)c3ccc(C(C)C)c(OC)c3CC[C@@H]12	1772619068	CXWLGWUWMZVPJN-WMZHIEFXSA-N	404.641	5.899	30	1	HKEF	
C=C(C)CC[C@@H](Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12)C(=C)C	2356488880	CGEOZWUGXDNDNB-KRWDZBQOSA-N	406.478	5.668	30	1	HKEF	
CC[C@H](C)O[C@@H]1C[C@@H]2O[C@]23Cc2occ(C)c2[C@H](OC(=O)[C@H](C)CC)[C@]3(C)[C@H]1C	2356503964	AJLQIFIQMFWIEX-LMOXESOISA-N	404.547	5.142	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C	2356574335	WOOKNJANWWBKHW-OJMPHCHBSA-N	414.674	6.527	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356741722	MMVSNLKSAHIETF-NQFAAKMNSA-N	408.626	6.430	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3cccc4c3sc3ccccc34)C2)cc1OC	36388314	RVZKNQZODAWORS-QGZVFWFLSA-N	414.526	6.602	30	3	HKEF	
Cc1ccccc1CN1C(=O)CSc2ccc(/C(O)=N/[C@@H]3CCCC[C@@H]3C)cc21	3638386	QFZQTIJDWXBSEN-FXAWDEMLSA-N	408.567	5.517	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(C)(C)[C@@H]2CO2)C[C@@H](O)C[C@@H]1O	38791687	SFJYUNZVLXMJBD-GSRKXOJOSA-N	414.630	5.579	30	1	HKEF	
COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1	96176559	DCZHECBPOHBJDZ-JOCHJYFZSA-N	417.461	5.080	30	1	HKEF	
CCCCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12	169331089	BMCPKPTVGHACIH-UHFFFAOYSA-N	404.642	8.891	30	1	HKEF	
CCCCCCCCCC(=O)CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC	299856005	BLQOJEKAFHWLMV-UHFFFAOYSA-N	406.570	6.853	30	1	HKEF	
CCCCCCCCS(=O)(=O)Nc1ccc(CCc2ccccc2)cc1C(=O)O	473169320	NMXIGRDWSRATAS-UHFFFAOYSA-N	417.571	5.272	30	1	HKEF	
Fc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2cc1-n1cccn1	587093951	VQVZBMBIYBUNRW-UHFFFAOYSA-N	414.284	5.592	30	1	HKEF	
C=C(C)COCCNc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513879	UVMFWIJBUDMKOE-AREMUKBSSA-N	405.538	5.451	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3I)c(C#N)c2c1	587641895	KQJDODODKYICBF-GFCCVEGCSA-N	400.263	5.825	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1	587906834	UNRBGMLCORFPGR-UHFFFAOYSA-N	400.865	5.774	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1	587915126	SBAPSARPHVQULW-UHFFFAOYSA-N	403.787	5.955	30	1	HKEF	
N#CC[C@]1(CCc2ccccc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962646746	VGRVWBCIJUYSOB-IXCJQBJRSA-N	407.561	5.175	30	1	HKEF	
Cc1cc(C)cc(CC[C@]2(c3cccc(C#N)c3)c3ccc(F)cc3C[C@H]3CCCN32)c1	963117142	XMNLJVOBMGFZRJ-PXJZQJOASA-N	424.563	6.211	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cnc([C@H]2CCCO2)s1	963209829	YATUITGORUFIFK-MQSCRBSSSA-N	401.535	5.207	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@@]3(C)CC[C@]12C	2356385218	JVOHCYFGOJEZJP-IKGGWLJESA-N	412.614	5.955	30	1	HKEF	
COC(=O)CCCC#CC=CCCCCC=C(Br)C=CBr	2356732049	UWBYQKWMZGTEIS-UHFFFAOYSA-N	418.169	5.637	30	1	HKEF	
CCCCCCC=CCCCCC[C@H](O)CC(=O)N[C@H](Cc1ccccc1)C(=O)O	2356852772	QTGKGDHYIXMOSD-XZOQPEGZSA-N	417.590	5.027	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=NC[C@H](C)CC)C=C(N)C1=O	2356855002	QYFYTPSYNGJQKG-RUPHHHQSSA-N	412.618	5.900	30	1	HKEF	
O=C(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1)C(F)(F)F	28768442	RUDHABLOJWIPEC-UHFFFAOYSA-N	402.269	5.442	30	1	HKEF	
C=C1CCCC[C@H]1[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	29415687	NZPCXKZTDCQMHF-DWXRJYCRSA-N	401.550	7.150	30	1	HKEF	
CC1(C)CC(=O)C(C(=S)SCCO)=C(Nc2ccc(Cl)cc2Cl)C1	84652316	SBSHDUFXMMGVSS-UHFFFAOYSA-N	404.384	5.101	30	1	HKEF	
CCCCCCCN(N=O)c1cccc(N(CCCCCCC)N=O)c1[N+](=O)[O-]	95601127	POPPUAMZBLDTGX-UHFFFAOYSA-N	407.515	6.511	30	1	HKEF	
N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1	101182338	UKWSMBRBDLPKHS-MEMLXQNLSA-N	423.564	5.369	30	1	HKEF	
CCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370419	DXPFPAOVLUSNDZ-DBNLPEIZSA-N	402.575	5.118	30	1	HKEF	
CCCCCO/N=C/[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	195048194	CKVMCXLRJDOBNO-PHIGRARGSA-N	415.574	5.104	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O	238775901	PQYMEPFNTXBFEQ-AOMKIAJQSA-N	424.493	5.535	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587726492	JBYDAFKKQJLJTL-QAJFTPDKSA-N	405.286	5.055	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2cccc(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587728562	FJNHHOMCUFAPIY-KQHSUYLTSA-N	405.286	5.055	30	1	HKEF	
COc1cccc(/C=C2\CC(C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl	653730290	SQYVMMZDPPVSLB-PWDIZTEBSA-N	417.332	6.477	30	1	HKEF	
FC(F)(F)[C@@]1(C#CC2CC2)NC(=Nc2cccc(Cl)c2)Nc2ccc(Cl)cc21	1857583429	OUVUTWOCKMMSAR-IBGZPJMESA-N	424.253	5.867	30	1	HKEF	
O=C(/C=C/c1ccccc1Br)c1ccn2cc(-c3ccccc3)ncc12	1857609685	KQZAORQKEOQLEJ-ZHACJKMWSA-N	403.279	5.660	30	1	HKEF	
CC(C)=CCCC(C)=CCc1c(O)cc(O)c(C(=O)C=Cc2ccc(O)cc2)c1O	2356389754	GVXVZXDPRNGAOE-UHFFFAOYSA-N	408.494	5.640	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1CC3)C(C)C	2356432448	AYSIOTAFSDKQCL-CDCWVOETSA-N	424.669	7.332	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CC	2356484655	CSTHWUUMHMZMTM-KIFAEVKSSA-N	412.702	7.945	30	1	HKEF	
C=C(C)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	2356588232	MGPHSIOKSASPFS-PERCSONFSA-N	400.695	6.429	30	1	HKEF	
C=C(C)[C@H](C)CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C	2356628972	NGCREPNVQWYIIF-IYBWQYGVSA-N	424.757	9.610	30	1	HKEF	
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCOCc2ccsc2)c1	13589235	GFWUTLUENDCIAC-SOFGYWHQSA-N	411.611	5.771	30	1	HKEF	
Cc1cc(C)cc(C#C[C@@H]2C=C[C@H](Oc3ccc(C4CCCC4)cc3)[C@@H](CO)O2)c1	13783141	WSIDFNOVPKYHDY-FXVJXKIMSA-N	402.534	5.076	30	1	HKEF	
CN/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@H]2Cc1cccc2ccccc12	26574169	OXYGHOVOFMKTCH-CGKHLXHRSA-N	412.512	5.381	30	1	HKEF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc(C)c(C#N)c(C)c1)C(F)(F)F	28862555	ALDWINSGSURGLP-QFIPXVFZSA-N	423.450	5.527	30	1	HKEF	
CCS/C(=N\C1CC(C)(C)NC(C)(C)C1)N(Cc1ccccc1)Cc1ccccc1	82052374	KBGMOTPOLGSMDD-PNHLSOANSA-N	423.670	6.107	30	1	HKEF	
C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H](O)/C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O	100782896	JPXAXNVNJAVGLE-HTYMJYDWSA-N	412.614	5.733	30	1	HKEF	endogenous,in-man
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	101999080	ACOQUBGHQYPJFN-DVBYZVISSA-N	413.602	5.659	30	1	HKEF	
Cc1ccc(SC2=C3CC[C@H]4[C@@H](CC[C@@]5(C)C(=O)CC[C@H]45)[C@]3(C)CCC2=O)cc1	253637680	JLEXTQOAGDZHGF-QFCPRUNTSA-N	408.607	6.516	30	1	HKEF	
CCN(CC)c1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC	299828435	RDUBKGAGCFIOEK-FMIVXFBMSA-N	421.537	5.630	30	1	HKEF	
O=C(/C=C/c1cccc(F)c1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1	473086964	DMRLGXPQIUTROV-JXMROGBWSA-N	402.856	6.667	30	1	HKEF	
N#Cc1nc(Cl)cc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159410	OVSLLBYBKNAEFL-LJQANCHMSA-N	413.239	5.444	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@H]3CC[C@@]21C)CC7	587215512	ISZSNFKASQDDEP-QCKPSRRWSA-N	409.573	5.490	30	1	HKEF	
C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CC=C	587599437	XJDFJPOYKCXCHP-JYFHCDHNSA-N	414.457	5.388	30	1	HKEF	
N#Cc1ccc([C@@]2(c3ccc(F)cc3)c3ccsc3CCN2Cc2ccco2)cc1	962707737	OCBNLXHGAFEQOX-RUZDIDTESA-N	414.505	5.702	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(=O)[C@H](C)CC	2356475953	WMSWIRUSDBIJAR-OALHLCOBSA-N	404.591	6.166	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	2356601232	ONLWBSUVTLKLAP-UEGYYYCOSA-N	422.697	8.153	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]12C	2356630268	IYPOYTOMWGNYHY-SHOCMLDASA-N	414.630	5.747	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3	2356665080	SGXIARVAFULGHK-RQOXBRESSA-N	424.713	8.543	30	1	HKEF	
CCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CC)O1	2356715943	XTJJTQLRWAFCJL-XDBZFTIUSA-N	416.495	6.306	30	1	HKEF	
CC(C)CC[C@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@@H]1C	2356753142	WWYHRXFSXFZAEV-VIAIUCRBSA-N	412.614	5.680	30	1	HKEF	
CCCCCCC1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCC#N	4213930	KGUJRMZGKMMZBA-DNQXCXABSA-N	403.526	5.397	30	1	HKEF	
CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O	36425352	AVOJMEPPTDIWFH-AVRWGWEMSA-N	416.558	5.119	30	1	HKEF	biogenic
C=CCN(CC=C)Cc1c(-c2ccccc2)sc(N)c1C(=O)c1ccc(Cl)cc1	96913300	DIVHQVKDDUGIRZ-UHFFFAOYSA-N	422.981	6.056	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H](c2ccc(C)o2)/C1=C(\O)OC(C)C	103875768	ACEUXDICEGVHMM-BIDKDQBUSA-N	411.523	5.803	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](C4CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1	141019935	QDWNFUXIAXDNBR-YXTRWDADSA-N	405.557	6.382	30	1	HKEF	
O/N=C1/C(c2c[nH]c3ccc(Br)cc23)=Nc2ccc(Br)cc21	299858317	GIDIVPPHBHRPCC-LTGZKZEYSA-N	419.076	5.006	30	1	HKEF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587233269	KZZWCBWPEBWNTF-TZMCWYRMSA-N	408.424	5.004	30	1	HKEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(C)C	587797801	XDLDCAUAUVDKJX-JLCFBVMHSA-N	418.350	5.728	30	1	HKEF	
CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@H](C(C)C)C[C@@]3(C(=O)C(C(=O)CC(C)C)=C1O)C2=O	1642676555	LYERNSNKXHJAHG-IPFQZCJUSA-N	414.586	5.617	30	1	HKEF	
CCCCCCCCn1c(-c2cc(-c3ccc(C)cc3)[nH]c(=N)n2)nc2ccccc21	1857770837	XNXLKLCERDICFC-UHFFFAOYSA-N	413.569	6.242	30	1	HKEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5C=C(O)C(=O)C5)CC[C@]4(C)C3=CC[C@@H]12	2356440917	WICFSLQGORBGEU-DMDCJPNOSA-N	412.614	5.983	30	1	HKEF	
O=C(O)COc1cccc(CCC/C=N/OC(c2ccccc2)c2ccccc2)c1	3931945	KXZPCBWWZYKPAF-YZSQISJMSA-N	403.478	5.265	30	1	HKEF	
N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1	38141179	NTOPOHYVAZXHQE-IDUDEYGOSA-N	414.553	5.035	30	1	HKEF	
CCCCCCCC(=O)OCCC[C@@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	38156358	MLYWUDPUFFMOQV-WSLHLDTKSA-N	424.622	5.593	30	1	HKEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C3(C)CCN(C)CC3)cc2)c1	82064272	USGBSBYHRWGZTJ-RUZDIDTESA-N	417.597	5.106	30	1	HKEF	
CCCCCCCCCCNc1cncc(Oc2cccc(N3CCOCC3)c2)n1	104932051	WKUZPAMOQPFWFA-UHFFFAOYSA-N	412.578	5.658	30	1	HKEF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(C#N)cc3)c2cn1)c1cccc(Cl)c1	205430630	MDJKWYHHHSOUKB-CYBMUJFWSA-N	416.872	5.033	30	1	HKEF	
CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C\Cl)C1=CCCCC1=O)OC	212972624	MFDHYPQDDSVRFS-SXGXLIHZSA-N	424.025	6.007	30	1	HKEF	
CCCCCCCC/C=C/CCCCCC/C=C/CC/C=C\CCCC(=O)OC	238787647	BFSRMICRNUJLCQ-TYMGVEPRSA-N	404.679	8.870	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443202	PJRSPFCMYCBLRG-YIXXDRMTSA-N	414.630	7.683	30	1	HKEF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F	587645394	UCJJUCLMUFHERA-UHFFFAOYSA-N	414.277	5.389	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NCc2ccccc2)c1	587882414	YTQBRWWTVFLOJW-UHFFFAOYSA-N	423.343	5.316	30	1	HKEF	
CC(C)=CCC[C@](C)(O)CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356450613	BQRLJINJRBLFJV-VWLOTQADSA-N	410.510	5.130	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)N2C[C@H](C)C[C@@H]3O[C@]312	2356489457	ZHQLRICLESKKLJ-BXTNEZKVSA-N	409.614	5.200	30	1	HKEF	
CC(=O)OC=C[C@@](C=O)(CCC=C(C)CCC=C(C)CCC=C(C)C)OC(C)=O	2356580775	YVVTVCSKOONIRE-XMMPIXPASA-N	404.547	5.763	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]12O[C@]1(CC=C(C)C)C(=O)c1c(O)cc(O)cc1C2=O	2356611039	HKGKESKEIDMUJE-LOSJGSFVSA-N	410.510	5.424	30	1	HKEF	
CCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=C(C)CC[C@@H](C)C1=O)OC	2356693912	QZTCGQDWMBSYHN-TZIWHRDSSA-N	424.025	5.863	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@@]2(C)[C@]2(C=CC(C)(C)O2)C1	2356811395	BOEBQMVUQPUSKK-IARZGTGTSA-N	420.593	6.368	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)CCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O	3960569	NATTYVAFGUNUKP-FUXKBGLRSA-N	414.630	5.625	30	1	HKEF	
O=C(Nc1ccccc1)Nc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1	13644542	XAMKBWQCVSBXPZ-SDNWHVSQSA-N	421.294	5.989	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	13896200	IMVVTJRFNWPNCQ-SBUREZEXSA-N	408.494	5.601	30	1	HKEF	biogenic
CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccccc3)cc2OC)C=C1	43284833	PGIBAWYBIZYOGX-GFMRDNFCSA-N	404.598	7.963	30	1	HKEF	
C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@@H](CCCCCCCC)[C@@]4(C)CC[C@H]32)OC1=O	43967607	HGNUUNGSZFJGMX-CJDAWWQKSA-N	400.647	7.468	30	1	HKEF	
CCCCCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	45318216	TZACYWJEYDRBSB-UHFFFAOYSA-N	423.582	5.824	30	1	HKEF	
CC(C)S(=O)(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	73162741	ZCKISBQZKCNCOP-UHFFFAOYSA-N	416.502	5.262	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H](CO)C1)[C@@H](N)C=O	85544962	YUNPGXVBXWDGIP-ZTRDJSCOSA-N	413.646	5.116	30	1	HKEF	biogenic,in-vitro
N#Cc1c(-c2ccccc2)c(/N=N/c2ccc(F)cc2)c(=O)n2c1[nH]c1ccccc12	102920439	LISSANPHEMECBU-ZQHSETAFSA-N	407.408	5.874	30	1	HKEF	
CC1(C)[C@H](/C=C/Cl)[C@@H]1CC(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	103216077	WBNNVLDSEZQIDR-HTQCGZCQSA-N	413.876	6.141	30	1	HKEF	
Fc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1Br	586911083	VHXXPWBNVHMQFG-SFHVURJKSA-N	423.326	5.114	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc3c(c2)CCCC3)N1	587733554	OOMGZJCDSRUZSK-FPTDNZKUSA-N	413.334	5.158	30	1	HKEF	
CC(C)C[C@@H]1C[C@@]2(CC[C@@]3(C)C[C@]2(C)C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C	1857744754	QSKVYWZICGTGEL-KKFZJUPQSA-N	414.630	6.502	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]32)C1=O	2356413728	JCVDOCLIEFORNI-XZYDSIFQSA-N	413.602	5.659	30	1	HKEF	
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356438753	RAICOBWSGUCLRY-AYFYVUBVSA-N	416.646	5.491	30	1	HKEF	
C=C[C@@]1(C)C[C@@H](C=C(C)CCC=C(C)C(=O)O)Oc2oc3cccc(C)c3c(=O)c21	2356511305	FYIXZNJCJVZKAH-CJAUYULYSA-N	408.494	5.454	30	1	HKEF	
CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356518817	DCHUFDLUIZXFQS-WKDDSVOISA-N	416.646	5.683	30	1	HKEF	
C=C(C)[C@H]1C[C@@H](c2c(O)cc3oc4c(O)c(N=O)ccc4c(=O)c3c2O)C(C)(C)C1	2356726486	NIUFEZJKXNOMNB-AAEUAGOBSA-N	409.438	5.557	30	1	HKEF	
CC1=CCC[C@](C)(CC[C@]2(C)C(C)=CCC[C@@H]2C)O[C@H]1[C@H](O)C1=CC(=O)C=CC1=O	2356796090	MUKSRTCAYFCPJK-WWCQIOBWSA-N	412.570	5.028	30	1	HKEF	
CCCCOc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1	27572180	OLHSSLBUDUWMQU-UHFFFAOYSA-N	404.510	5.054	30	1	HKEF	
CC(C)c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1	28262680	BLFGKJIXQUHDSP-WYPLPRCISA-N	410.485	5.343	30	1	HKEF	
CC1(C)CCC2=C(C1)C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2=O	33832408	YBMSCCGVVSSARE-MJXUHYPSSA-N	424.669	7.022	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1	72120588	XKRRTZJLBBSLLX-UHFFFAOYSA-N	409.723	6.947	30	1	HKEF	
O/N=C(/c1cccnc1Oc1ccc2oc3ccccc3c2c1)N1CCCCCC1	72186116	KCXIJBJTBMEBJZ-RWEWTDSWSA-N	401.466	5.785	30	1	HKEF	
C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	140259821	JUGXQEJPWDYOJV-YSQMORBQSA-N	400.647	6.568	30	1	HKEF	in-vitro
C=C1CC[C@H](O)[C@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	194887489	XJPACCVLRWWBGH-YRSVPVTBSA-N	416.646	5.705	30	1	HKEF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc(C#N)cc(Br)c2[nH]1	587073679	JQUVCDOEOFLIBE-UHFFFAOYSA-N	422.713	6.493	30	1	HKEF	
FC(F)(F)Oc1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12	587089839	CQLQVHBNWXXZLB-UHFFFAOYSA-N	420.153	5.386	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1	587090178	MQIURXKOYDDIHY-UHFFFAOYSA-N	422.144	5.646	30	1	HKEF	
C=CCc1cccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12	587161200	MXWLKGRFCMJLPJ-UHFFFAOYSA-N	424.273	6.047	30	1	HKEF	
CCCCCCCCOc1cc2nc(CC3CC(N)C3)[nH]c2cc1Br	587255809	XTXMHUDOKZAPHU-UHFFFAOYSA-N	408.384	5.345	30	1	HKEF	
N#Cc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571505	LJFYBMFUINFADM-RPLLCQBOSA-N	419.436	5.169	30	1	HKEF	
O=CCCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccc(F)cc1	587622653	QQJAYKAAUQKBTF-UHFFFAOYSA-N	400.251	5.134	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)c3ccccc23)N1	587757097	MTYMXCWFUXOTJS-LRTDBIEQSA-N	412.306	5.080	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](C)CC[C@@H]2C(C)(C)S)N1	587845671	RUTDYLMNQBTLEX-CVGJEZRXSA-N	400.401	5.462	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1c(C(=O)c2ccccc2)oc2ccccc12	587898827	RQEFEPKKWMDMIW-UHFFFAOYSA-N	400.861	5.920	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cc(C(F)(F)F)cc1C(F)(F)F	587914067	VQABOEOXIVBFGB-UHFFFAOYSA-N	408.725	5.795	30	1	HKEF	
Cn1cccc1CN1CCc2sccc2[C@]1(CC#N)c1cccc(C(F)(F)F)c1	962378738	ZKSWVDPQHWICHU-NRFANRHFSA-N	415.484	5.321	30	1	HKEF	
C=CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3cccc(F)c3c2=O)c1	1857559766	ULFGCJKQAALWTQ-BUHFOSPRSA-N	423.447	5.132	30	1	HKEF	
CCCCCCCn1c(-c2cc(-c3ccc(F)cc3)[nH]c(=N)n2)nc2ccccc21	1857656061	AJJYNZOXBLZGMC-UHFFFAOYSA-N	403.505	5.682	30	1	HKEF	
CN[C@@H]1CC=C2C=C3CC[C@]4(C)[C@H]([C@H](C)N=C(C)C)CC[C@]4(C)[C@H]3CC[C@@H]2C1(C)C	2356426063	OGGMJUADVUDJGQ-ZPJLQHTNSA-N	410.690	6.969	30	1	HKEF	
C[C@@H](CC[C@H](C)[C@H]1C[C@H]1C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356638745	PEVBPRIVSRIENZ-QDEPUUGDSA-N	424.669	7.022	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356745347	UPVQGMIOQKFPCI-CCBKWNPCSA-N	412.658	6.590	30	1	HKEF	
Cc1cc(C)cc(C#C[C@H]2C=C[C@H](Oc3ccc(C4CCCC4)cc3)[C@@H](CO)O2)c1	13783140	WSIDFNOVPKYHDY-DOEKTCAHSA-N	402.534	5.076	30	1	HKEF	
Clc1cc2nc(NCCc3ccc(/N=C4\NCCS4)cc3)sc2cc1Cl	49068308	YLBSYBPVZUQWOD-UHFFFAOYSA-N	423.394	5.582	30	1	HKEF	
N#Cc1ccc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1	58592082	DKCXLTGSIMXULN-UHFFFAOYSA-N	413.908	5.786	30	1	HKEF	
CC(C)Oc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1	82230192	VZVNWTYXKQCBMN-JOCHJYFZSA-N	407.554	6.287	30	1	HKEF	
CCCCCCCC[C@H](/C=C/c1ccccc1)CCC/C(=C/C(=O)O)CN=C(N)N	85510390	QSOBAZKJFHGXJX-LKXOAANMSA-N	413.606	5.521	30	1	HKEF	biogenic,in-vitro
CCCCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	102965561	DVYOACVPIRTUFQ-UTOWWEERSA-N	415.645	6.854	30	1	HKEF	
CCCCCCC(=O)N1CC(=O)/C(=C(\CCCCCC)NC2CCCCC2)C1=O	169310890	IQSURTFAYCWETI-ATJXCDBQSA-N	404.595	5.042	30	1	HKEF	
CCN(CC)CCO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	299816724	NUFNKKADZZCMSV-YVDYKHFESA-N	416.650	5.415	30	1	HKEF	
CCOc1cc(CC#N)cc(C#Cc2cc(Cl)ccc2OC)c1OCC(F)(F)F	587912242	DGTSRMSJVQOLEV-UHFFFAOYSA-N	423.818	5.154	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc([N+](=O)[O-])c1OCc1ccccc1	587916735	QBKSMYMEACSEAG-UHFFFAOYSA-N	411.816	5.375	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(-c2cccs2)sc1-c1cccs1	587919099	RWTXIDUMNWZICI-UHFFFAOYSA-N	412.988	7.267	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356312985	PFYSCHOSLLQDDN-ALIJYBHXSA-N	424.669	7.332	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H]1C[C@H](O)C2=C(CCCC2=O)O1	2356505495	GITXXYYJVGRWNH-UPVQGACJSA-N	406.651	7.405	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CCC(=O)C=C3[C@H](O)C[C@@H]12)C(C)C	2356548813	GGBLTSFYLCGVAG-MTSDNVHYSA-N	400.647	6.424	30	1	HKEF	
C=C(C)[C@@H]1CCC(=CCCC(C)=CCCC(C)=CCC2=CC(=O)C=C(C)C2=O)C(=O)O1	2356657006	QLPPFXAWHWHPOA-VWLOTQADSA-N	422.565	6.062	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC(C)=CC(=O)O	2356774134	RFGKNIQKUIOMJZ-CLCBZUSPSA-N	418.574	5.057	30	1	HKEF	
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](C=O)[C@@H]1CC3	40164330	ZLQSSFNCEUGGJF-IMMLWJFUSA-N	412.658	6.878	30	1	HKEF	in-vitro,metabolite
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)C1=C[C@](C)(OCCCC)NC1=O	49070435	GWCZUVDYXOILJA-LTWNWVHTSA-N	413.602	5.211	30	1	HKEF	
CC[C@H](C)c1cc(F)c(Cc2cnc(Nc3ccc(C#N)c(Cl)c3)o2)c(F)c1	95584389	UHXOTJQLBKUTCI-LBPRGKRZSA-N	401.844	6.326	30	1	HKEF	
O=C1CCCCCCCCCC/C(=N/OCc2c(F)cccc2Cl)CCCO1	103200898	JGPANZQJHGFBIL-BWAHOGKJSA-N	411.945	6.590	30	1	HKEF	
C/C(=N\c1ccc(C(C)(C)C)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2	169727440	SYFDLEQHBMSTJP-PLSKTMPKSA-N	424.610	5.503	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H](O)[C@]23CC[C@]45C(=O)O[C@]12[C@]34CC[C@H]1[C@@]2(C)C=CC(C)(C)[C@H]2CC[C@]15C	255202017	CGJBZZJDYHXUIM-NJFDHEJTSA-N	422.609	5.434	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326618	CPWWRGFXXJYMCF-NGYIFUPDSA-N	421.855	5.610	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587773284	QDTPXEJKVRHLKI-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1cc(Br)cc(Br)c1	587898460	KNVXLSBETPJYOH-UHFFFAOYSA-N	414.524	5.468	30	1	HKEF	
CCOc1cc(C(=O)O)cc(C#Cc2cc(Cl)ccc2OC)c1OCCC(C)C	587900742	UNHKTNSKZBCTBT-UHFFFAOYSA-N	416.901	5.270	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2cc(Br)c(O)cc2cc1O	587907312	JYPVTKZHPZAILB-UHFFFAOYSA-N	403.659	5.075	30	1	HKEF	
CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCc2cccnc2)cc1	1857576377	KRYQXDZSCKMJRH-VSGBNLITSA-N	422.657	6.470	30	1	HKEF	
C=C1C=C2[C@]3(CC[C@H](C4CCCCC4)[C@]2(C)[C@@H]2[C@H]1C2(C)C)CCC1(CCCC1)[C@@H]3CO	2356488192	CAEPUEHTCHMZGE-XZYPXQQQSA-N	422.697	7.701	30	1	HKEF	
C=C(C)C=CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]2CCC(CO)=CC1	2356655963	CZECWCCJJGKHQY-TVYALGDOSA-N	400.559	5.209	30	1	HKEF	
CCCCCCC=CCCCCC[C@@H](O)CC(=O)N[C@H](Cc1ccccc1)C(=O)O	2356852769	QTGKGDHYIXMOSD-DHIUTWEWSA-N	417.590	5.027	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H]3[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@@H]12	13549826	WZKZWFVXLFHXFB-OODYEAGWSA-N	412.702	7.635	30	1	HKEF	
COC(=O)CSc1cccc2c(C#N)c(-c3ccccc3)c(NC3CCCCC3)n12	40567232	UKVHMOUZGVUXKJ-UHFFFAOYSA-N	419.550	5.488	30	1	HKEF	
CCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	59215790	VLOROCIZUALJRS-UHFFFAOYSA-N	404.591	7.413	30	1	HKEF	
N#CCc1ccc([C@]2(c3ccccc3F)CC(=O)c3ccc4c(c3O2)CCCC4)s1	587507134	ULDYAGRNZPAMJS-RUZDIDTESA-N	417.505	5.741	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC[C@H]2c1ccc(Cl)cc1	963195100	OLLGBGVVTQVTNK-VJGNERBWSA-N	412.964	6.626	30	1	HKEF	
CCCCCCC=CCCCCCCCCC=CCCCCCCCC(=O)OC	2356448317	YUWANOAKLVPZPZ-UHFFFAOYSA-N	406.695	9.094	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)CC	2356500696	ZQGUFZGRZKDSPC-LJOJMLRBSA-N	408.670	7.641	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(OC)cc1O	2356574069	MCCOHOMYYHZPDM-UHFFFAOYSA-N	418.618	7.439	30	1	HKEF	
C=C(C)[C@H]1CC=C(C)[C@@H]2[C@@H](C(=O)OCC)O[C@@H](c3ccccc3Br)[C@H]12	49110732	GHODPSCHKOVGJM-CKMGUBGDSA-N	405.332	5.227	30	1	HKEF	
CC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@@H]2c1ccc(-c2ccccc2)cc1	95576906	CFGVSMCXBNOUBB-OSPHWJPCSA-N	401.506	5.131	30	1	HKEF	
COc1ccc(/N=C\c2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)cc1	96907243	YTAQQBAFBYQUTQ-YSMPRRRNSA-N	417.896	5.961	30	1	HKEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C/C=C/CCCC(=O)OC	136512815	BNXCVOWNZJJUQP-IFOWTQMNSA-N	422.949	5.346	30	1	HKEF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1	587147567	UFAIVXIZSQBTJI-UHFFFAOYSA-N	421.815	5.268	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O	587400768	OELBGCVBVQCTIL-BWKNWUBXSA-N	406.526	5.162	30	1	HKEF	
CCCCCCCCCc1nc2nc(O)nc(O)c2cc1CCCCCCCC	587561060	KSUCFMVUKQPYBE-UHFFFAOYSA-N	401.595	6.632	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccc2)c(F)c1	587894683	VPHVLFPZFLBTDC-UHFFFAOYSA-N	412.291	5.510	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2c(s1)-c1sc(Br)cc1C2	587920118	AKOJDJFQBPBHFU-UHFFFAOYSA-N	421.768	6.205	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3csc4ccc(NC)cc34)cc2=O)C(CC)(CC)C1=O	1772643048	YDGCQWZHBNXMSU-UHFFFAOYSA-N	423.534	5.883	30	1	HKEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCCO4)[C@@H]21	2356433877	XKCGICBTWRNUCL-NNCNDFJQSA-N	402.600	5.326	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356468333	XRXZKBAAJAKIMB-YLIDHPHLSA-N	408.626	6.430	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC=C(C)CCC=C(C)CCC=C(C)C	2356707156	IPRRCLUFQNXFGA-QVKOCQLISA-N	410.730	9.985	30	1	HKEF	
O/C(=N\c1cccc(Cl)c1)Nc1ccc2nc(-c3ccc(F)c(Cl)c3)nn2c1	82082531	AEUONEVKQHECDM-UHFFFAOYSA-N	416.243	5.500	30	3	HKEF	
C(=C/Nc1ccc(Oc2ccccc2)cc1)\C=N\c1ccc(Oc2ccccc2)cc1	18126768	RKUPVTUQRHNILN-GGUAGVTFSA-N	406.485	7.599	30	1	HKEF	
C[C@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1ncc[nH]1	28953040	WGQYNYUTGUIVPO-MRXNPFEDSA-N	402.479	5.303	30	1	HKEF	
CCCCCCCCCCCC[P@](=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C	42850932	VZXZHBVWVCMVBS-MUUNZHRXSA-N	413.495	7.513	30	1	HKEF	in-vivo
O=C1C(O)=C([C@H](Sc2ccc3ccccc3c2)c2ccccc2)C(=O)c2ccccc21	95595791	GKRGEYGZZGSWRN-HHHXNRCGSA-N	422.505	6.565	30	1	HKEF	
CC(=O)Oc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2	169311862	SVOVJCRYNGJTAK-RMKNXTFCSA-N	401.462	5.184	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)[C@H](C)C1=O	238777585	CLKKJHWIJFQRRW-UUFAEXRQSA-N	422.606	5.345	30	1	HKEF	
CCC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]3(O)CCC(=O)O)[C@@H]12	256979580	DNHCHRGCTVRAFT-CRYCGNFUSA-N	402.575	5.140	30	1	HKEF	
N#Cc1cc2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)[nH]c2cc1C#N	587057078	SDFALNQUKBLMJT-UHFFFAOYSA-N	409.232	5.452	30	1	HKEF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587110319	ZANAMPGPGKOVGH-UHFFFAOYSA-N	407.245	5.239	30	1	HKEF	
CCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587491333	WTTQGVACBXWBLS-MHZLTWQESA-N	416.646	8.160	30	1	HKEF	
Cn1c2ccccc2c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587884253	HFLAHCIYGJUWFA-UHFFFAOYSA-N	421.327	5.349	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C[C@@H](O)C(=C)[C@@H]1O	653786552	SIZJSURQNFOXQM-LKTYXJFLSA-N	412.658	6.756	30	1	HKEF	
N#CCCCCCC[C@@H]1CCC[C@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1	962701819	HBUXOYMDOXEVCM-CZSZKKDXSA-N	414.634	6.439	30	1	HKEF	
C=C(C)[C@@H]1C[C@]23C(=O)C(C(=O)[C@@H](C)CC)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O	1642676761	YXDKLGOZAYTTHF-VYTDPBQMSA-N	412.570	5.537	30	1	HKEF	
CCCCCCCCCCCCNC(=O)[C@@H]1Sc2ccccc2N(CC)C1=O	1772575637	LCCGUZDAJGGKET-NRFANRHFSA-N	404.620	5.551	30	1	HKEF	
C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)CCC2=C[C@@H]1OC2=O	1857566692	QLADCLGQIYHEKF-ZCNNSNEGSA-N	420.427	5.405	30	1	HKEF	
COc1ccccc1[C@H]1c2c(ccc3ccccc23)OC(=N)[C@@]1(Br)C#N	1857598619	ODEOVAQBDFFGJM-PZJWPPBQSA-N	407.267	5.007	30	1	HKEF	
CC[C@H](C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356462729	CERBNCOOEAIBFQ-APPJICDZSA-N	410.686	7.248	30	1	HKEF	
CCCCCCC[C@H]1C[C@H]1CCC(=O)OC=CC=C(Br)COC(C)=O	2356490428	IGWLQLNRNKKQCR-ZWKOTPCHSA-N	415.368	5.662	30	1	HKEF	
CC(C)=CC[C@@]12CC=C(C)COc3cccc(C=O)c3C(=O)C(=C(O)C=C1C)C2=O	2356511793	OXSBWGHCKJSELP-RUZDIDTESA-N	406.478	5.094	30	1	HKEF	
CCc1cccc(C(C)C)c1NC1=C([n+]2ccc(C)cc2)C(=O)c2ccccc2C1=O	1613939	XXNZBEKASJGEOF-UHFFFAOYSA-O	411.525	5.328	30	1	HKEF	
C=CC(C)(C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O	15121001	PCNCQAWYRGWMFH-QFIPXVFZSA-N	424.493	5.188	30	1	HKEF	biogenic
Cc1cc(C)cc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1	27652526	KKVUNMOPDLOPLN-UHFFFAOYSA-N	406.525	6.514	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1OC	36349432	XMZCDDBYDDSWML-VAWYXSNFSA-N	401.635	7.980	30	1	HKEF	
CCN/C(=N/c1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SC	40879880	MWNWFTCZJPOIMF-UHFFFAOYSA-N	403.551	5.834	30	1	HKEF	
C[C@@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2ccc(F)c(Cl)c2)CC(C)(C)C1	72180295	VSOREGYHYVEMLG-KGLIPLIRSA-N	405.901	5.607	30	1	HKEF	
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2ccccc2)cc1	73198787	USNHPRSQBVWIFZ-DSIBUQCCSA-N	400.474	5.779	30	1	HKEF	
C=CCn1c(=O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc2ccc(C)cc21	84707918	USSCHGIXZQWPJF-RUZDIDTESA-N	411.505	5.082	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(F)ccc1F	103889953	JLDCCXHYDIHURO-DNKPPEHPSA-N	415.461	5.401	30	1	HKEF	
CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(CC)CC)n1	104929515	DXGIZVAOLNPVNB-UHFFFAOYSA-N	401.555	5.291	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C/C(=N/N)CC[C@]4(C)[C@H]3CC[C@@]21C	238731851	INDAZZRSKVYYNR-VXJLXSRMSA-N	400.695	7.422	30	1	HKEF	
CCCCCCC(=O)OC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@]2(C)CCC1=O	299809907	UZEWWJQTFIVUHF-GRKQCONJSA-N	414.586	5.929	30	1	HKEF	
O=C1c2ccccc2-c2cc(C(F)(F)C(F)(F)C(F)(F)F)nc3ccc(O)c1c23	586985314	BWZAKGGAZNHVHF-UHFFFAOYSA-N	415.264	5.441	30	1	HKEF	
Fc1cccc(C2(F)CC(c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)C2)c1	587131464	JIHXRADQKHDCPE-UHFFFAOYSA-N	420.303	6.482	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587488701	KRFCXSSGARAQGJ-AREMUKBSSA-N	402.619	7.770	30	1	HKEF	
O=C(C#C[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587522509	IKGFISKMXCUYGS-MUUNZHRXSA-N	406.481	5.312	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(Cl)ccc2cccnc12	587876770	MBJLETSQCPLMQN-UHFFFAOYSA-N	417.723	5.100	30	1	HKEF	
Cn1nc(C(F)F)c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1Cl	963193719	LOBUUQNPTINFMZ-PXNSSMCTSA-N	412.871	5.223	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]4(C)[C@@H](O)CCC(C)(C)[C@H]4CC[C@]23C)[C@@H]1CNC(=N)N	2356761328	YFYZOMDKMZGTIY-ZGRSFXMUSA-N	415.666	5.072	30	1	HKEF	
Cc1nc2c(OCc3ccc(C#N)cc3)cccn2c1N(C)C(=O)CCC1CCCC1	61904620	JJCDFKLDKNRXTE-UHFFFAOYSA-N	416.525	5.027	30	3	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1	14191530	QGRRJJFZKZREIR-UHFFFAOYSA-N	421.537	5.891	30	1	HKEF	
CC(C)[C@@](C#N)(CCCN1CCN(CCCc2ccccc2)CC1)c1ccccc1	22927234	FZKDPASSLFFKGT-MHZLTWQESA-N	403.614	5.135	30	1	HKEF	
CCCCCCCCCCCC[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C	42850929	VZXZHBVWVCMVBS-NDEPHWFRSA-N	413.495	7.513	30	1	HKEF	in-vivo
Cn1c(N/N=C(/C=C/c2cccs2)c2ccc(Cl)cc2)nc2ccccc2c1=O	45498785	HUFCEAKJRIKLJE-GOBCUEOZSA-N	420.925	5.178	30	1	HKEF	
O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O	66098114	JHAFQPFJQQFPBQ-OWOJBTEDSA-N	406.048	5.600	30	1	HKEF	
O=C(Nc1ccc(F)c(Cl)c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574924	BZTHOKOIEMWIGC-UHFFFAOYSA-N	406.607	5.026	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	85831536	ZWDFZBUKKXMZLB-UHFFFAOYSA-N	408.711	9.137	30	1	HKEF	endogenous,in-man
CCCCCCCC(=O)N(CCCCCCC)Cc1ccc(N(CC)CC)cc1	95583987	XPFGOEHFNCRPLI-UHFFFAOYSA-N	402.667	7.192	30	1	HKEF	
C=C[C@H](C)[C@@H]1C[C@@H](CCCCCOCc2ccc(OC)cc2)O[P@](=O)(OC)O1	195485777	ISOZFUOBNQPUFC-KXDTYKTGSA-N	412.463	5.523	30	1	HKEF	
CCCCN(CCCC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1	299821844	GTRFZKVGZAEOAG-XMHGGMMESA-N	407.598	6.644	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)nc(Cl)c2[nH]1	587090320	QQMKLLJHVDAQLO-UHFFFAOYSA-N	406.035	5.189	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc2c3c(cccc3n1)CC2	587210901	YUQJQCDMSFVUNF-UHFFFAOYSA-N	423.225	5.893	30	1	HKEF	
N#Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587623701	LYKBXVBIBVWKEE-UHFFFAOYSA-N	420.314	5.336	30	1	HKEF	
CCCCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884137	GNYZGNHDNBMCQC-UHFFFAOYSA-N	402.365	5.827	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(-c3cccs3)s2)s1	587920577	IEXZOORTAMINOR-UHFFFAOYSA-N	412.988	7.267	30	1	HKEF	
CC(C)c1ccc([C@]2(CC#N)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963194526	NIVIWYNKXYTEGY-WUFINQPMSA-N	405.545	6.090	30	1	HKEF	
N/C(=N\C1CCC1)c1ccc(-c2ccc(-c3ccc(/C(N)=N/C4CCC4)cc3)o2)cc1	3606194	JOSNBTJJANFCBM-UHFFFAOYSA-N	412.537	5.129	30	1	HKEF	
CC(C)[C@H](/N=C1\C[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1O)C2(C)C)c1ccccc1	17211538	BKNBCHQJHMGYDF-AWIXRITBSA-N	404.554	5.995	30	1	HKEF	
N#CC(CCCN1CC[C@](O)(c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1	27523364	DRSVXYFLVLBMLM-HHHXNRCGSA-N	414.524	5.009	30	1	HKEF	
CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c(=O)ccoc12	36349904	WBJBFHGKIINNGU-UHFFFAOYSA-N	401.547	6.297	30	1	HKEF	
CC1=C(O)C(=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@H]3C(=O)C[C@]21C	40380126	DDLHISCCNYFWOT-PSSYVLGHSA-N	424.625	6.582	30	1	HKEF	
CC1(C)C/C(=N/O)c2c(nc3ccc4ccccc4c3c2-c2ccc(Cl)cc2)C1	102948359	DJZIQNCBCYLQKY-HFTWOUSFSA-N	400.909	6.859	30	1	HKEF	
CCCCCCCCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC	147415863	RGGBCIXXCKHJON-UHFFFAOYSA-N	419.653	8.418	30	1	HKEF	
CCCCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)(O)OCCC	299866578	PBCPNMKIXBTQGB-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
C=CCSC(=S)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1	474608423	LOVDDXFBVJHARX-UHFFFAOYSA-N	419.575	5.685	30	1	HKEF	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(C#Cc3ccccc3)[nH]c12	587953622	NTPVVVLDLCRMHO-UHFFFAOYSA-N	405.379	5.234	30	1	HKEF	
N#Cc1cccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)c1	653842831	HQXIDABHEQVSPS-UHFFFAOYSA-N	423.516	5.579	30	1	HKEF	
C=CCOc1c(Cl)cc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1Cl	962635399	RNNMLTLEPQEELS-ASSNKEHSSA-N	422.352	5.541	30	1	HKEF	
Cc1nc(-c2ccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)no1	963188936	BLHCLDQSNIGDQR-LOSJGSFVSA-N	406.489	5.257	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(CC[C@H](OC(=O)C(C)=CC)[C@]4(C)C(=O)OC)[C@H]2CC[C@H]1C3	2356680053	SEMFQYKCRSWLHK-FUZLBHJSSA-N	414.586	5.616	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356786434	ARJDLUBVKZUQAV-LVBIEINPSA-N	422.653	6.942	30	1	HKEF	
Cc1cccc(C(=O)Nc2ccc(C3(/C(O)=N/CCC(C)C)CCCCC3)cc2)c1	13350291	FPSUBWQGLGSFBV-UHFFFAOYSA-N	406.570	6.452	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1	102026866	YPVWFQMZTZDAHH-IEHNIMGDSA-N	403.353	6.188	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936906	RCXORQWZHHYMBR-GZYHADAVSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586969370	QSXDELMKLWRDLH-UHFFFAOYSA-N	420.416	5.777	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCCC(=O)c1coc2ccc(Cl)cc12	587275974	IPWMYDCUJIETTK-BQYQJAHWSA-N	417.033	9.306	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[nH]c1cc(Br)ccc12	587906987	BKJPSNCSIKGOFU-UHFFFAOYSA-N	410.698	6.145	30	1	HKEF	
Cc1c(F)ccc2c1[C@]1(NCC2)/C(=C\c2cc(Cl)ccc2O)C(=O)c2ccccc21	962369819	BHHURJJTGPIZGL-RFAVJAEMSA-N	419.883	5.162	30	1	HKEF	
Cc1ccc(/C=C2\CN(Cc3cccc(C)c3)C/C(=C\c3ccc(C)cc3)C2=O)cc1	1772613510	WMGXBRTXVLFOJR-ODBZBXGJSA-N	407.557	6.164	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2c(OC)cccc21	1772650881	JQMUCFOULSVWER-UHFFFAOYSA-N	414.590	5.349	30	1	HKEF	
C=C[C@](C)(CCC=C(C)C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	1857569705	NNMKAZLRUDEVCJ-NBGIEHNGSA-N	424.493	5.406	30	1	HKEF	
O=[N+]([O-])c1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@H](CN23)[C@@H]45)c2ccccc12	1857767114	XBXGRPFZGDRQJS-VCQJRCLSSA-N	418.541	5.137	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356602672	IKLFFDNEMXEQRX-AVAMRJQESA-N	424.713	7.945	30	1	HKEF	
CCCCCCCC[C@@H](C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C	14263826	USMQNIYTZPKOQP-LJQANCHMSA-N	424.651	6.524	30	1	HKEF	
CCOC(=O)/C(=C\Nc1ccc(F)cc1)C(=O)c1cc(F)c(Cl)cc1Cl	28701939	IKWSCIPOXSMNLO-LCYFTJDESA-N	400.208	5.013	30	1	HKEF	
Cn1cc(-c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)cn1	28903076	ZMQCBXIINVZMFN-UHFFFAOYSA-N	405.288	5.995	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccc2)co1	34803534	KOOKQMBHKMEODJ-KTKRTIGZSA-N	409.614	8.562	30	1	HKEF	in-vivo
CCCCCCCCCCCCC(=O)Nc1ccc2nccnc2c1Br	43511345	DPNMEJMXCLGYRG-UHFFFAOYSA-N	420.395	6.642	30	1	HKEF	
CC(=O)Nc1sc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N	72119022	ZWYVNYTUATUSIT-UHFFFAOYSA-N	403.307	5.154	30	1	HKEF	
N#Cc1c(NC(=O)c2cc(OCc3ccccc3)ccc2Cl)sc2c1CCCC2	103264047	LTAUZWCOGWSIHD-UHFFFAOYSA-N	422.937	5.983	30	1	HKEF	
C=C1CC[C@@H]2[C@@](C)(C1)[C@@H](Cc1c[nH]c3ccccc13)C[C@@H]1O[C@H](C(C)(C)O)CC[C@]12C	238746694	VSKJPNTYTZAPQW-TYCCIHQKSA-N	421.625	6.418	30	1	HKEF	
COc1cccc(N2C(=O)CS/C2=N\c2csc(-c3ccc(Cl)cc3)c2)c1	299866245	VNPMKHWYBPBGPW-XDOYNYLZSA-N	414.939	5.845	30	1	HKEF	
O=C1C[C@H](c2c(Cl)cccc2Cl)CC(O)=C1Sc1cc(O)ccc1Cl	473128434	ZQLWKGJFVVDOLI-SECBINFHSA-N	415.725	6.361	30	1	HKEF	
CCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1	587489742	PPXLFNGNJLWZOK-HHHXNRCGSA-N	408.582	7.346	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OCCC	587523702	OOMYKLLEBDCZAO-DEOSSOPVSA-N	420.549	6.188	30	1	HKEF	
N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3cc(Cl)c(F)cc23)cc1	587629598	DCNIDPLPSBEQGO-UHFFFAOYSA-N	414.789	7.185	30	1	HKEF	
COc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587880347	JQIMDBLJCVMJTA-UHFFFAOYSA-N	417.119	5.019	30	1	HKEF	
CCOC(=O)CCCCn1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc21	587908845	JMDGMRRHGLOIJR-UHFFFAOYSA-N	409.913	5.437	30	1	HKEF	
Cc1ccc([C@@]2(C3CCCC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963189672	LVZXSLTZODLBGS-WDYNHAJCSA-N	406.573	6.552	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@]3(O)[C@@H](O)C[C@@]21C	2356418319	GBAGTCNHJJTJIL-SERHLCLVSA-N	424.625	5.545	30	1	HKEF	
CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C	2356574950	UYRFYSXXHBUZRL-OTOHDBPVSA-N	424.581	5.847	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=CC=CC=C(C)CCCO	2356589347	FTNZYJHYERPLRL-ZRJLEYOISA-N	412.614	5.975	30	1	HKEF	
CC(=CCCC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)CC[C@@H]1OC1(C)C	2356802501	SIBISCWFRPVYIR-VWLOTQADSA-N	412.614	7.306	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(CN(CCC)CCC)cc4[C@H]3CC[C@@]21C	27636749	ODKXJQOIIFFADL-NVDNSKCLSA-N	409.614	5.235	30	1	HKEF	
C[C@@](C#N)(COc1c(Cl)cccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1	29044035	CPMHIXQBQAFCID-QGZVFWFLSA-N	417.214	5.103	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccncc2)o1	34803543	DHNUCJPFCCTQCL-KTKRTIGZSA-N	410.602	7.957	30	1	HKEF	
N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1F	95597612	WJVZSIOYUGYJGR-UHFFFAOYSA-N	422.872	5.023	30	1	HKEF	
N#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1	95898310	YWUOOJZCEOJKLU-HJOGWXRNSA-N	413.546	5.234	30	1	HKEF	
Cc1cnc(Nc2ccc(C#N)cc2)nc1Oc1ccc(C(=O)c2ccc(O)cc2)cc1	96928900	XIVYUXUNFOWIQV-UHFFFAOYSA-N	422.444	5.129	30	1	HKEF	
CCCCCCCN1[C@@H]2CC[C@@H]1CC(CCOc1ccnc3ccc(OC)cc13)C2	101782460	WLRHAGSSBMTVJT-FGZHOGPDSA-N	410.602	6.226	30	1	HKEF	
C=C(C)/C(=C\C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	153023274	DXWLKFLHFUNJDQ-IYGRKUFDSA-N	412.702	7.945	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](CO)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	238735074	UDZFBIDGNMQCJH-WKMBGUKTSA-N	400.691	7.492	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]12)C1=C3C(=O)CCC1=O	299839494	YKBXCDZBDOSBAC-PQYWHUKMSA-N	424.581	5.213	30	1	HKEF	
C=CCCOc1cc(Br)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587378326	UKXJPHJEDMAJAT-LJQANCHMSA-N	402.288	5.001	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(c3ccc(C#N)cc3)CC2)N1	587733552	ONYDZETYSYMOSG-KKXDOQTMSA-N	413.334	5.547	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(Br)ccn1	963192363	JDACRSKQLVDHMR-FGZHOGPDSA-N	404.311	5.056	30	1	HKEF	
COc1cc(Nc2ncccc2/N=C/c2nc3ccc(Cl)cc3s2)cc(OC)c1	1772623768	WKLUYSBNSGVXNC-WYMPLXKRSA-N	424.913	5.856	30	1	HKEF	
COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC2(N)CCCCC2)c1	61948081	GPLVGORVNKSHNF-UHFFFAOYSA-N	421.562	5.607	30	3	HKEF	
CCCCCCC[C@H]1C=C(Br)CCN1S(=O)(=O)c1ccc(C)cc1	44093647	SBQIVSORXLLMNX-SFHVURJKSA-N	414.409	5.397	30	1	HKEF	
C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)OCC)ccc2ccccc12	53243866	DRRAJTUISOOXML-UHFFFAOYSA-N	412.485	6.167	30	1	HKEF	
CCCCCCCN1CCc2c(c3cc(I)ccc3n2C)C1	71341469	YSDOXEPENXIYGO-UHFFFAOYSA-N	410.343	5.111	30	1	HKEF	
C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)=C1O	96142472	FWXMHRCIIMNBHH-FRFCEVEYSA-N	404.575	7.043	30	1	HKEF	
CCCCCO/N=C/[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100991268	CKVMCXLRJDOBNO-NQQKRFDSSA-N	415.574	5.104	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	118936928	UWHKELQKZGZXIE-FUKOYZEESA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@@H](c1ccc(/C=C\C(=O)c3ccccc3)o1)CC2=O	587486091	WWXJTBZTMGRPBO-XCJSZKDFSA-N	402.446	5.540	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C#Cc1ccccc1)c1ccccc1	587604801	YTZMPQDMBNKPGZ-LBNVMWSVSA-N	418.448	5.301	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)cnc2[nH]1	587965502	USLGGSFVUHHSKP-UONDXLLPSA-N	407.602	6.203	30	1	HKEF	
CC(C)(C)c1ccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)cc1	1857540079	LAAVRWRWFQBPSZ-SFQUDFHCSA-N	405.501	5.725	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356420250	UHHQPKKABSPLSY-XMAYVNOTSA-N	424.625	5.833	30	1	HKEF	
COC(=O)C(C)=CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356678136	UNYDIALNDIIQRC-XKSQJMOMSA-N	424.625	6.446	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=NC[C@@H](C)CC)C=C(N)C1=O	2356855003	QYFYTPSYNGJQKG-UHTFJDQWSA-N	412.618	5.900	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1[C@H]1C=C(C)CC[C@H]1C(C)C	5757705	HFZKMAAAZSRYAY-IALFWVKVSA-N	406.522	6.098	30	1	HKEF	
CCc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1	27652522	PAPUNTBXECRLNI-UHFFFAOYSA-N	406.525	6.460	30	1	HKEF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc(C)c(C#N)c(C)c1)C(F)(F)F	28862556	ALDWINSGSURGLP-JOCHJYFZSA-N	423.450	5.527	30	1	HKEF	
CN(C)C12C/C(=N\O)C([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2	40753590	AGVITXYHTDRRPE-STJKNQGRSA-N	403.353	5.805	30	1	HKEF	
COc1ccc(/C(=N/C2CCCCC2)c2ccc(=O)n(C3CCCCC3)c2)c(O)c1	45245491	NCTVCYDOQDYHAP-OCEACIFDSA-N	408.542	5.238	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)c(C=O)c3)c2O)O1	95590173	GZSWKPGWWYFCLK-ZRFNAWPJSA-N	418.489	5.717	30	1	HKEF	
CCCCCCCCCSc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1	98081927	QRCUSVPWCOLDTL-JOCHJYFZSA-N	417.565	7.326	30	1	HKEF	
CCCCCCCCCC/C=C/C=C/C(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C	103262676	QBVQZVWWQNUCSW-PQYGERMHSA-N	421.622	6.571	30	1	HKEF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](SCc1ccccc1)CC1=CC(=O)CC[C@@]13C	118933946	JRMDCZYZYPIPIQ-BIUJGKDFSA-N	408.607	5.999	30	1	HKEF	
CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(F)cc3)C[C@@]21C	253634707	JCMAWWASNQCEHD-DKJSDLLJSA-N	404.525	5.480	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1	587230071	HEVLRKZKSABWLL-UHFFFAOYSA-N	411.362	5.267	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)c1	587573880	UYNSBZFYRFOZLK-RCZVLFRGSA-N	409.397	5.227	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ccccc1F	587625379	GVESHECUKFCRBU-UHFFFAOYSA-N	404.285	5.905	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587736259	ZONOUJXMSKZLMQ-FATZIPQQSA-N	421.313	5.750	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC(=O)C(F)F)c1cccs1	963199825	ZIABMMRBQOHPGG-GBXCKJPGSA-N	422.500	5.339	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356527832	OIBDKISTMGYAJC-GWNSPJCJSA-N	414.674	6.526	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOCC[N+](C)(C)C[C@H](O)CO	38143167	NKTMULHSCQCMGG-VWLOTQADSA-N	416.711	5.694	30	1	HKEF	
CCn1cc(C#N)c(=O)c2cc(F)c(Oc3ccccc3)c(Oc3ccccc3)c21	40404103	QYUITRDIQGXQHL-UHFFFAOYSA-N	400.409	5.617	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1	43284932	OCMMLDHYYXXRRJ-HJWRWDBZSA-N	403.607	6.317	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@@H]1CC[C@H](COP(=O)(O)O)O1	43504097	FBLVGOZJTFGDMJ-CXNSYNGHSA-N	418.555	6.681	30	1	HKEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3C[C@H]12	82052830	KRIJJJPVKTUTFZ-CXTGUETESA-N	407.598	5.255	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(=O)NC2CCCCC2)c1Br	103275571	MHVSEGNRAGUMIV-UHFFFAOYSA-N	406.711	5.032	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCC	140480266	FYMIJBHMWWKGQK-MUUNZHRXSA-N	410.771	10.140	30	1	HKEF	
C=C(CCC[C@H](C)CO)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)CC[C@]45C[C@]35CC[C@@]12C	257472782	LHQZNTIWWWUEJH-NFZPQGKFSA-N	414.630	5.150	30	1	HKEF	endogenous,in-man
O=c1oc2ccc(Cl)cc2cc1-c1csc(N/N=C/c2c[nH]c3ccccc23)n1	473165387	BNAFZISBCQPOHK-YSURURNPSA-N	420.881	5.497	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775353	ZJHAZESEEDVOKN-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(O)c2[nH]1	587964699	GPKBGZCDLPYTHZ-WKKYHVCESA-N	408.586	6.205	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C#N)(c2c3ccccc3cc3ccccc23)N1	962943885	DIGJUJWSEDUWAY-MMTVBGGISA-N	401.513	6.166	30	1	HKEF	
COc1ccc([C@]2(/C=C\N(C)C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963194221	TXCILZSVQNRDBU-GMRHUXAVSA-N	423.560	5.137	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\CCC(=O)NCCCO	1857630128	BGSMYQXGSBZQKC-BMFJYZKMSA-N	401.591	5.174	30	1	HKEF	
COc1ccccc1-c1cc(C)c(N=c2ccnc(Nc3ccc(C#N)cc3)[nH]2)c(C)c1	1857634865	AFUGPLVMIXYSOF-UHFFFAOYSA-N	421.504	5.550	30	1	HKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356443270	GPZYVBVOQWNBFG-RAEHSWMISA-N	402.575	5.306	30	1	HKEF	
C=C[C@@H](C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356761933	NIWINMARCLDUPJ-DGMNRHSNSA-N	412.702	7.801	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@]5(CCCO)CC[C@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356768175	MUCSMWHRTAMSDE-MWOZYPJGSA-N	421.669	6.635	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(C(=O)OC)c(O)c(OC)c1O	2356798330	PEALHNTTZWPAQZ-PQKADMFESA-N	402.531	5.234	30	1	HKEF	
Cc1ccccc1-c1cc([C@H](OCc2cccc(F)c2)c2cncn2C)ccc1C#N	28339428	NZLTYOOHOYIKOG-SANMLTNESA-N	411.480	5.713	30	1	HKEF	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	59096393	HUTHJKJCAXGZKP-FOKLQQMPSA-N	411.870	5.744	30	1	HKEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)C1	71281221	XNASBJNLSIWJAM-CCSWOSDBSA-N	422.609	6.199	30	1	HKEF	in-vitro
CC(=O)[C@@H](C#N)C(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12	100855565	ADYLHMBBHPJDCY-OAQYLSRUSA-N	424.422	5.163	30	1	HKEF	
CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1	103993598	QFJCJORYCUGNMW-JDSGXEOOSA-N	411.542	5.273	30	1	HKEF	
CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccccc2C(F)(F)F)/C1=C(\O)OCC(C)C	104005563	DXMIXPDOKZBGAL-PMIVHWTLSA-N	407.432	5.713	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](C/C=C(/C)CC/C=C(/C)C/C=C/C(C)(C)OC)[C@@H](C)C1=O	238768581	KHLSTGAGUBFXRF-MBVHBBPGSA-N	420.590	5.121	30	1	HKEF	
O=C1CCCC2=C1[C@H]([C@H]1C(=O)CCc3c1nc1cccc4c1c3CC4)c1ccccc1O2	587217547	XBKYDHZJBODFGT-XNMGPUDCSA-N	421.496	5.116	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccccc2C#N)N1	587728402	AJWDRISVEHCXCQ-IQMFZBJNSA-N	421.313	5.286	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cncnc2[nH]1	587961385	SPQGVGDCATVQDQ-KTKRTIGZSA-N	412.666	8.103	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C#N)(c2c3ccccc3cc3ccccc23)N1	962943900	DIGJUJWSEDUWAY-WTYVLRPYSA-N	401.513	6.166	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCC(=O)/C2=C\Nc2cccc(OC)c2)N1	962946710	AGLBJAKGMXVIJS-MYTHXJKISA-N	415.537	5.045	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)O)c1ccccc1Cl	963196808	RKMGGQBIUHTKPB-ZCYQVOJMSA-N	416.908	5.181	30	1	HKEF	
O=C(O)c1ccc(/C=C2\Oc3cc(OCc4cccc5ccccc45)ccc3C2=O)cc1	1772642886	NQIMDXPAAXIWPN-QFEZKATASA-N	422.436	5.733	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@](C)(O)CCCC(C)(C)O	2356342588	AXQUXCALTGAWTH-KZDJQDIGSA-N	416.646	5.849	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356416758	FGDZNQRIWYSFIL-NNMWKRIRSA-N	414.630	5.459	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@H](CC(C)=CC(=O)C1)N(CCc1ccccc1)C3=O)C2(C)C	2356728616	PHUAYLJMFGOQPC-DHLKQENFSA-N	417.593	5.818	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3ccc(Br)c4ccccc34)C2)cc1	61948797	WXRJOUGSWIXNLR-MRXNPFEDSA-N	407.307	6.141	30	3	HKEF	
Cc1ccc(C[C@H](/C(=N/OCCCCC(=O)O)C2CCCCC2)n2ccnc2)cc1	11686834	BYSGUPLQHXMDFG-GLOZLRHISA-N	411.546	5.183	30	1	HKEF	
O=C1C[C@](CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1	13766456	SXCDIFLDGHLIJH-RUZDIDTESA-N	402.515	6.024	30	1	HKEF	
CCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O	85856232	CHDNELKYCOHVFT-QXZHCCGNSA-N	401.429	7.777	30	1	HKEF	
CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)c1ccc(N(C)C)cc1	95584776	ZEVLRRWOMZYXIY-UHFFFAOYSA-N	423.645	6.212	30	1	HKEF	
CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	96085619	GEYCTESILRJHOA-RBNQBTAKSA-N	416.646	5.827	30	1	HKEF	in-vitro
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(F)ccc1F	103889959	JLDCCXHYDIHURO-HRAJPIMLSA-N	415.461	5.401	30	1	HKEF	
C=C(CC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137552429	NMDBQRLBLJHPJR-QWDJEJJDSA-N	414.674	6.527	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	137936713	ZBDCBYOOVMXUHB-WVOOIZFRSA-N	424.625	6.650	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC	169622693	QVGGKRPICGQKFP-JBOQNHBVSA-N	422.826	11.517	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)CCCC(C)(C)O)CC[C@@H]12	223935653	AXQUXCALTGAWTH-JOLZSRLISA-N	416.646	5.849	30	1	HKEF	in-vitro
CC1(C)C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321	255220988	JGJQSOSULPIILA-BWLMZZBKSA-N	424.537	5.117	30	1	HKEF	
C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257376003	AHDMISQCUPMDFN-LWEDJEFBSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
Cc1ccccc1OCC(=O)ON=C1CCCCCCCCCCC(=O)OCCC1	472780746	OHTXPRWOKBEBDV-UHFFFAOYSA-N	417.546	5.511	30	1	HKEF	
CCCCCCCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1CC3	587213563	KBVQXTDEKUPICQ-UHFFFAOYSA-N	413.649	8.854	30	1	HKEF	
Cc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587877246	AFZOIKJJMNBASC-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
C#CCNc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl	653676018	CZRYCOXBPLDLRD-OAQYLSRUSA-N	402.929	5.640	30	1	HKEF	
N#Cc1ccc([C@]2(c3cnc4ccccc4c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963104862	IMXRFHGAFWBREC-LSYYVWMOSA-N	419.503	5.558	30	1	HKEF	
Cc1ccc(CN(Cc2ccccc2[N+](=O)[O-])C(=O)/C=C/c2ccc(C#N)cc2)cc1	1911573143	YKYYJXMJUPARIJ-CCEZHUSRSA-N	411.461	5.017	30	1	HKEF	
COC1=CC(=O)C(O)=C(CCCCCCCC=CCCCCCCCC(=O)O)C1=O	2356394456	ADECHVGDPIBMSZ-UHFFFAOYSA-N	420.546	5.583	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C)C(C)C	2356601535	YTSVAFZAKQPEGC-BBMVDTDKSA-N	412.658	6.686	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O	2356793009	KERIGWGQSDLUFJ-FCHUYYIVSA-N	411.627	5.431	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(O)cc(-c2cccnc2O)c1O	2356803803	XLBJKJYFRHUHQH-RNKGKRHBSA-N	407.554	6.207	30	1	HKEF	
C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c([C@H]2C=C(C)CC[C@@H]2C(C)C)c1	14658179	YOVASQUIMPDASA-NOZRDPDXSA-N	402.578	7.318	30	1	HKEF	biogenic
Cc1ccc(C/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)cc1	34860409	YGQAUNJUMTVZJI-LOSJGSFVSA-N	423.516	5.544	30	1	HKEF	
O=C(/C(=C\c1ccc(Cl)cc1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1	64521412	VOYXKZLFAGEDNY-DEDYPNTBSA-N	419.760	7.663	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1	85910162	YRQYLKDMROZUFV-UHFFFAOYSA-N	404.635	7.739	30	1	HKEF	
C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H](O)/C=C1/C(C)(C)C[C@@H](O)C[C@@]1(C)O	95620046	JPXAXNVNJAVGLE-HBRVIYFBSA-N	412.614	5.733	30	1	HKEF	endogenous,in-man
CCCCCCCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	118920061	HVVJNCKRHAIERU-KGURPWLMSA-N	402.663	7.080	30	1	HKEF	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2SCc1ccccc1	253688144	PIFNKFZPXSBBRA-KAGOGRAWSA-N	406.591	5.775	30	1	HKEF	
Fc1c(F)c(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c(F)c(F)c1S	587134205	KIXHUTRHEWCAKK-UHFFFAOYSA-N	400.706	5.747	30	1	HKEF	
COc1ccc([C@]2(CCC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587332938	FALZFJHLXQVXQY-NOZRDPDXSA-N	417.436	5.098	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)c1	587573646	UBZMOSTVWHIINO-SQHAQQRYSA-N	419.436	5.634	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1I	587917370	IHUZUZKNPFEILK-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
COc1cccc([C@@H]2c3c(ccc4ccccc34)OC(=N)[C@]2(Br)C#N)c1	1857588859	WEWQXDSJRKNOQS-CTNGQTDRSA-N	407.267	5.007	30	1	HKEF	
CCOc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2Cl)c1C#N	1857643840	XASFFOPAZHQKHU-UHFFFAOYSA-N	403.696	6.646	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC(=O)O)=C2c1ccccc1	1857656753	GLVHVHUJRHSGPG-OARDWFSCSA-N	416.561	6.350	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@](C)(O)CCCC(C)(C)O	2356342584	AXQUXCALTGAWTH-DYEJEPNJSA-N	416.646	5.849	30	1	HKEF	
C=C(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356576349	WYSHMFALCILQPO-RVFCQSAGSA-N	424.669	7.188	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356628819	GSBYEIUAPCFQST-DKDMAXJASA-N	416.646	5.540	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3O)cc(O)c2O1	2356739357	TWPVTOUKFXVBKI-VWLOTQADSA-N	406.478	5.610	30	1	HKEF	
Cc1ccc(C(=O)C2=C(N)OC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2Cl)cc1	6190135	BNHKMZTXPDTHNG-FQEVSTJZSA-N	421.924	5.459	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccccc2C)c(Oc2cc(Cl)ccc2Cl)n1	72186475	FOEBDXSQHBDPQR-UHFFFAOYSA-N	416.308	5.723	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#C/C=C/CCCC/C=C\C=C/Br)O1	137095493	SIGCVFNQCARPAM-CZLSBWNSSA-N	409.364	5.462	30	1	HKEF	
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccc(C#N)cc2[nH]1	587121820	MFFOGSGTYAEPDG-UHFFFAOYSA-N	400.385	5.432	30	1	HKEF	
N#CC[C@]1(c2cc3ccccc3s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587619072	QOKCFTVNQHDYRR-ZJSXRUAMSA-N	413.454	5.378	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587736260	ZONOUJXMSKZLMQ-LFVRLGFBSA-N	421.313	5.750	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CC=C	587802736	UKSYAPZJGFIOKS-RCDICMHDSA-N	416.334	5.505	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc3ccccc3s2)N1	587858073	OUZJDESTHCFBEY-FKIZINRSSA-N	415.331	5.494	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1O[C@@H](C(=O)O)c1ccccc1	587916492	LELRUMPINDJEDD-JOCHJYFZSA-N	410.828	5.092	30	1	HKEF	
CCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl	653895442	MABXOIXFVQECPN-GOSISDBHSA-N	404.293	5.316	30	1	HKEF	
Cc1cccc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)c1	1857571578	WAHVANCBELJIGF-FQEVSTJZSA-N	403.835	5.522	30	1	HKEF	
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H]1CO[P@](=O)(O)C1	1857603343	PUPWWTUVIZOPTB-NRFANRHFSA-N	416.539	6.399	30	1	HKEF	
CCCCCCC=CCCC[C@@H](CNC)C[C@H](CCc1ccccc1)CC(=O)O	2356360645	KPZHKUISZVYTHC-LOSJGSFVSA-N	401.635	6.633	30	1	HKEF	
C=C(C)C=CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CCC(CO)=CC1	2356655964	CZECWCCJJGKHQY-TWVZQSRDSA-N	400.559	5.209	30	1	HKEF	
CCC[C@@H]1CC[C@](C)(O)[C@@H]2Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(OC)c3[C@H]12	2356788587	XIYYPYFGGHPNHU-DHGXCEOKSA-N	422.521	5.103	30	1	HKEF	
C#CC=CCCCCCCCCCCC=CCC#CCCCCCCC=C[C@H](O)C#C	2356797867	ONWOPHPGISKFSQ-SSEXGKCCSA-N	420.681	7.917	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	13547638	CFQLCJUNVVCTKA-WHIWJMKWSA-N	412.702	7.945	30	1	HKEF	
C=CCN1CCC([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1	13803495	RHYWHKHIJBSRSK-SANMLTNESA-N	420.597	5.207	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C\C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O	14691493	NESKDGGRNAMQOK-REACRFRISA-N	410.598	7.273	30	1	HKEF	
Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN(C)C)ccc3o2)ccc2[nH]ccc12	45284948	SPKAGPPMKYJUPF-UHFFFAOYSA-N	421.504	5.961	30	1	HKEF	
N#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1	95898313	YWUOOJZCEOJKLU-WXFUMESZSA-N	413.546	5.234	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118915250	NFRXSIOHGADFRG-VPXREVCBSA-N	424.713	8.233	30	1	HKEF	in-vitro
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(=O)/C(C)=C\C	238783614	SFTHOMYEOSTHOE-QRUWHZHHSA-N	400.559	5.528	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2c1	587028700	ZHVYEUYZMPXVNY-SNRMKQJTSA-N	424.957	5.224	30	1	HKEF	
CCCc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587338994	QWRJHFOQIXIDIQ-RSXGOPAZSA-N	415.464	5.652	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(CC)CC(=O)c2ccc(O)c(CCC)c2O1	587491724	YUPLOJNERACRFB-HHHXNRCGSA-N	416.646	8.160	30	1	HKEF	
CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=NCCCCCCCC#N)c3[C@H](C1)C2	1772649565	BFKQHBLURGEEBH-RBUKOAKNSA-N	407.989	6.582	30	1	HKEF	
COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)C[C@@H](C)C4)cc12	1857569785	HFAPATLFBWZATN-PBHICJAKSA-N	416.912	5.737	30	1	HKEF	
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1/C=C/C(=O)c1ccc(C)cc1	1857653955	NTYJQGXNDUSAGG-FOCLMDBBSA-N	400.430	5.036	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]1(C)CC[C@@H]1C(=O)C=CC2=CC(=O)CC[C@@]21C	2356466024	OWVDUMPVSFNJOO-FVXINIMPSA-N	424.625	6.287	30	1	HKEF	
C=C[C@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@H]1C5	40656310	NYUYVIKMHKPBCR-DOJHKOAXSA-N	412.533	5.183	30	1	HKEF	
Cc1cccc(/N=C2/CSc3nnc(-c4cc(F)c(Cl)cc4Cl)n3N2)c1C	40847381	ZIMLRRGGHIHKDJ-UHFFFAOYSA-N	422.316	5.387	30	1	HKEF	
N#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1	95898312	YWUOOJZCEOJKLU-TZRRMPRUSA-N	413.546	5.234	30	1	HKEF	
C/C1=C/C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1	169346212	UTGBBPSEQPITLF-QODWPSMKSA-N	402.575	5.186	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@H](COC(C)=O)OC1=O	204474846	KSVVYWFYWZBJDR-FQEVSTJZSA-N	410.551	5.337	30	1	HKEF	
CC(C)[C@@H](C)/C=C\[C@](C)(O)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	255219598	IIXXOXSSWTZBTQ-QFVLODOUSA-N	408.626	6.574	30	1	HKEF	
Cc1ccc2nc(Cl)c(/C=N/n3cc(-c4ccc5ccccc5c4)nc3N)cc2c1	299832895	GWZBUJUWECJPBO-UVHMKAGCSA-N	411.896	5.678	30	1	HKEF	
Oc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626598	XQHDKVQVEACURS-UHFFFAOYSA-N	413.239	6.597	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587736262	ZONOUJXMSKZLMQ-QKFKETGDSA-N	421.313	5.750	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(F)cc2[nH]1	587962911	KQOLHKKCKJIJBI-HHZLVXLISA-N	424.604	6.947	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(CO)cc2[nH]1	587965762	XAHBCBALBFJYQR-RIVHDMPDSA-N	422.613	5.992	30	1	HKEF	
CN(CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1	1857653006	QVELNLCJWCLPHZ-PTGBLXJZSA-N	413.517	5.246	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCC(=O)O)=C2c1ccccc1	1857772521	QSFVLYWNHLRFQX-XFAFFCHDSA-N	402.534	5.960	30	1	HKEF	
C=C(CCC1=C(C)CCCC1(C)C)[C@H](O)CCC(C)=CCCC1=CC(=O)O[C@H]1O	2356541511	JXCLIVLCZCUOJG-ISKFKSNPSA-N	402.575	5.519	30	1	HKEF	
CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)C1CCCCC1	2356604168	PPMDINGCELSIQP-DHIUTWEWSA-N	402.623	7.163	30	1	HKEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2[C@H]1O	15151823	UAGOXGIYOPSKFF-HJPURHCSSA-N	406.478	5.087	30	1	HKEF	biogenic
Cc1ccccc1Oc1cn(Cc2ccccc2)c(=O)c(Nc2ccc(C#N)cc2)n1	28099590	CIRABEDSIWTJQV-UHFFFAOYSA-N	408.461	5.008	30	1	HKEF	
O=C1/C(=C/c2ccccc2C(F)(F)F)CCC/C1=C\c1ccccc1C(F)(F)F	40918835	UIVNNNYUCIGYPV-UNZYHPAISA-N	410.357	6.944	30	1	HKEF	
C/C1=C\CC/C(C)=C/CC2=C(O)C(=O)C3=C(OC(C)(C)[C@H]3CC/C(C)=C/CC1)C2=O	85603917	HNZJHYHUUDPPHQ-YAYCPBPMSA-N	410.554	6.213	30	1	HKEF	
COc1ccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1	95593912	CQHSOJGYNKFETF-XMMPIXPASA-N	402.471	5.420	30	1	HKEF	
Cc1ccc([C@@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Cl)cc4)c3S2)cc1	95605633	PACYCYYSCXDDQF-FQEVSTJZSA-N	401.922	6.030	30	1	HKEF	
CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2	100713423	SSPWSCFMVXPMNL-QFUIWUJGSA-N	402.321	5.087	30	1	HKEF	
Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccc(I)cc1	169686838	BRANNDAKKLBYGV-YBFXNURJSA-N	419.291	5.199	30	1	HKEF	
COc1ccc(C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)CC2CCCCC2)cc1	299864979	SJBHVKJYNTVMTI-CAPFRKAQSA-N	402.456	6.951	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(COc3ccc(C#N)cc3)o1)CC2=O	587468633	JHIJTASPZNKKQU-HSZRJFAPSA-N	403.434	5.095	30	1	HKEF	
Fc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-n2ccnc2)c1	587626328	SGOPIJDIKQQJFG-UHFFFAOYSA-N	413.296	6.197	30	1	HKEF	
CCCCCCC[C@@H]1C[C@]2(C=C(C)[C@@H]1C(=O)OCC)NCCc1c2sc(C)c1C	963011204	OKRZURDTJSGRMY-KJWPAHLWSA-N	417.659	6.212	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCC(=O)O)c1cccs1	963188181	AFASTKSQROZOPB-RDGATRHJSA-N	416.546	5.370	30	1	HKEF	
COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2ccc3ncccc3c2)cc1	1857649310	NZNZUWPHHGVNPI-SQFISAMPSA-N	420.472	5.367	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@]12C	2356339471	NEAWXZAJJSEFKS-IHCHCWGASA-N	400.647	6.569	30	1	HKEF	
CC[C@@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1C(C)C	2356460719	GUPCIJISTUEQPS-PQVBZSPFSA-N	410.686	7.699	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356461638	OEOLDTQRMYBAKN-MNTNTIDOSA-N	414.630	5.459	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C)C(C)C	2356490419	HUHVQOIQUCPRHD-VEZWBVELSA-N	400.647	6.280	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356546156	BSQFDRHCLGWIGE-BQFCYCMXSA-N	414.586	6.536	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CCC=CC[C@H]1COC(=O)C(=O)O1	2356578898	KKLIWBRQYWFBNJ-DEOSSOPVSA-N	420.634	7.219	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356628857	IGBSLGDQPHOZBX-SDLILUQASA-N	412.614	5.634	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)C(C)=CC	2356746919	ZZCFLOJAMNYAGH-VHVOOVQOSA-N	414.586	5.616	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1	36160395	NRUGKMDIVRUMMT-QFIPXVFZSA-N	424.695	5.992	30	1	HKEF	
CCCCCCCN(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	49792509	NLFGKFYJKFIZBY-QJDMKIOZSA-N	416.694	6.121	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3C(F)(F)F)C2=C(O)C1	82230734	PXKMPCCUKFTCPM-LJQANCHMSA-N	417.471	6.519	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccc(Cl)c(C(F)(F)F)c1	98083560	WIAIUNNGCXSVBN-QWRGUYRKSA-N	423.862	5.552	30	1	HKEF	
C=C[C@@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCC=C(C)C	102191794	JCWJDRJIYCBBNM-WXBDPAAPSA-N	410.730	10.317	30	1	HKEF	
CCOC(=O)C1=C(C)N=C(C)[C@@H](C#N)[C@@H]1c1cnccc1-c1cccc2ccccc12	169721753	QGMBGQIXMACLTC-RCZVLFRGSA-N	409.489	5.437	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	238731396	SEMFQYKCRSWLHK-OMJDNHFESA-N	414.586	5.616	30	1	HKEF	
O=C(O)c1cc(F)cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587109848	KKPQKNJJBFYQTQ-UHFFFAOYSA-N	406.257	5.029	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1	1772614385	VGSMLJOBSDXPOF-NTEUORMPSA-N	402.925	5.563	30	1	HKEF	
CCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Cl)c2ccccc21	1857617745	ANCDLQKPVSSDHS-LQDNNDEMSA-N	407.941	5.200	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OCC(=O)C=CC)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	2356379463	VRLOJQDQMKVFFF-WKICABRMSA-N	400.559	5.180	30	1	HKEF	
CCCCC=CCCCCCCCCCC1=C(OC)C(=O)C(C)=C(OC(C)=O)C1=O	2356655476	GQGSZVZNLTULMP-UHFFFAOYSA-N	418.574	6.133	30	1	HKEF	
CC(=CCCc1ccoc1)CCC=C(C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C(=O)O	2356661353	YQEFIUHWMIOLQP-ZCYQVOJMSA-N	400.559	6.634	30	1	HKEF	
N#Cc1ccc(CSC2=NN/C(=C3\C=Nc4ccccc43)N2c2ccccc2)cc1	103813245	CDHZNGRMKYUFGG-LNVKXUELSA-N	407.502	5.257	30	3	HKEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(OC)cc12	4661227	DVNBDXQSZYGJPC-LKSLQULUSA-N	414.549	5.398	30	1	HKEF	
CC[C@@H](C1=C(O)OC(Cc2ccccc2)(Cc2ccccc2)CC1=O)c1ccccc1	6424521	CZICDAFISVLSNA-XMMPIXPASA-N	412.529	6.163	30	1	HKEF	
Clc1ccc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)cc1	40394778	HHAARHVHSULJOQ-QPSGOUHRSA-N	417.148	6.870	30	1	HKEF	
O=C(NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F)OCc1ccc(F)cc1	68574989	UQWPQWUWOSZIDP-UHFFFAOYSA-N	409.301	5.158	30	1	HKEF	biogenic
N#C[C@H](c1cc(F)ccc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73406594	QMWSXDHPWGITFD-LJQANCHMSA-N	421.834	5.032	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C(CC[C@H](O)C4)[C@H]3CC[C@@]21C)C(C)C	238756843	HUHVQOIQUCPRHD-KNWHMHIDSA-N	400.647	6.280	30	1	HKEF	
C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257376005	AHDMISQCUPMDFN-QRXSMPJVSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587497125	HGEORRWVSRIJGR-NRFANRHFSA-N	412.913	5.889	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccccc2C#N)N1	587730568	FWLMQRUDJUAROX-CMJOXMDJSA-N	421.313	5.286	30	1	HKEF	
CC(C)c1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1	653707385	AZABKNPQUWPKTM-UHFFFAOYSA-N	411.549	5.789	30	1	HKEF	
N#Cc1ccc2cc(-c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)[nH]c2c1	1857572405	IRHFDODITIAWMC-INIZCTEOSA-N	407.399	5.243	30	1	HKEF	
C=C(C=C[C@H](CC)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356446673	NNNKVIHXBGJMHK-SWVCTWRHSA-N	408.670	7.929	30	1	HKEF	
CCCCCCCCCCC[C@@H](Cc1cc(OC)cc(OC(C)=O)c1)OC(C)=O	2356478661	MHZQWURJCHPQMR-QFIPXVFZSA-N	406.563	6.016	30	1	HKEF	
CC(=O)C=CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356643428	SRSDDLZWQZWBBZ-JSEHAXJRSA-N	424.669	7.166	30	1	HKEF	
O=C1C[C@@](COc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1	6580327	KISLNTMLSCMPHF-RUZDIDTESA-N	418.514	5.611	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)OC)cc1	43599080	PLRNYFSJDWAWPC-UHFFFAOYSA-N	417.634	7.326	30	1	HKEF	
Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)ccn2)c1	72101788	GDTUSTOALMVNMF-UYAOXDASSA-N	409.574	6.246	30	1	HKEF	
C=CC/N=C(/SCc1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1	82052176	HFVBZGZFRLFGTO-PLFNIDSXSA-N	400.591	6.725	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCCC(C)C	85771834	BNYPZWFLESHHNE-OGKJOVLOSA-N	412.746	10.397	30	1	HKEF	
Clc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2	96915073	OQGBDGKLPFIFSH-ZMOGYAJESA-N	408.979	7.308	30	1	HKEF	
COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc2ccccc12	103543875	XEPKXXIFUSUQAU-DYDJWCHCSA-N	419.521	5.474	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936842	NFRXSIOHGADFRG-HWKHPVIYSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C=C[C@H](C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137542422	NIWINMARCLDUPJ-VMQVIPOFSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCCCCCCCCCCC/C=C/CCCCCCCC(C)=O	169622793	LONCPMWQIIGJTP-QZQOTICOSA-N	420.766	10.514	30	1	HKEF	
CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)[C@H](C#N)[C@@H]1c1ccccc1Cl	169724046	KRKBDXPLIZQKNC-HKUYNNGSSA-N	413.304	5.666	30	1	HKEF	
COc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C#N)cc4)cc32)c1	208321455	WHZNMFZHYFFFQG-SSOJOUAXSA-N	411.505	5.532	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326621	CPWWRGFXXJYMCF-ZFJSRUIDSA-N	421.855	5.610	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	685935273	BNJAEYBJKIOONR-BBKVORAJSA-N	424.713	7.801	30	1	HKEF	biogenic,in-vitro
Cc1nc(-c2ccc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2)no1	963188934	BLHCLDQSNIGDQR-JWQCQUIFSA-N	406.489	5.257	30	1	HKEF	
CC(C)(C)[C@@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198807	WTIBAIWYXRJDMK-XNMGPUDCSA-N	414.980	6.753	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@@H]1O	2356333821	WSLKVXXQIATOBK-HVCNVCAESA-N	408.623	5.396	30	1	HKEF	
C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	2356343683	UHMPCVGLSKFXHR-XBWNBGQZSA-N	416.646	5.705	30	1	HKEF	
C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1	2356376104	PEGSMXNXCHMFEB-DXBVXKBHSA-N	412.614	6.644	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@H]5CC[C@@](CCCO)(CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356439739	BLFZCMUOXCMILN-ZCPNZWLTSA-N	423.685	6.859	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	25990582	GMRQFYUYWCNGIN-KVGWCPFHSA-N	416.646	5.705	30	1	HKEF	
CCN1C2=CC=C(Cl)C[C@H]2C(=O)C2=C1C[C@H](c1ccc(C(F)(F)F)cc1)CC2=O	27086450	HRYLXMPQJRQJAL-XJKSGUPXSA-N	421.846	5.337	30	1	HKEF	
CCCCCCCCC/C=C1/C[C@](CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O	34800438	CNIXVXXLFHNKNC-TYYSXUNWSA-N	424.622	5.593	30	1	HKEF	
Clc1ccc2c(c1)N/C(=N\C1CCN(Cc3ccccc3)CC1)c1cccnc1O2	84616991	JIXGNLVXUHTAKO-UHFFFAOYSA-N	418.928	5.364	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@@H]1O	100218081	GMRQFYUYWCNGIN-UMDXYUILSA-N	416.646	5.705	30	1	HKEF	
CN(C)/C=N/c1ccc(OCCCCCCOc2ccc(/N=C/N(C)C)cc2)cc1	101772809	XNGRNGZXMSBJTO-FQHZWJPGSA-N	410.562	5.148	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714091	IDWRMYVPCOWPKN-JDEZSJHZSA-N	413.646	6.579	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(/C=C\c3ccc(-c4ccc(Br)cc4)o3)nc2c1	586997830	DZXDHWRMPCCFND-VURMDHGXSA-N	424.685	6.281	30	1	HKEF	
O=C1C[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)Oc2c1ccc1c2CCCC1	587499085	KYHFYXDQJJWFMO-LBPRGKRZSA-N	402.281	5.070	30	1	HKEF	
CCCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602679	KWKBVWXDEGLKAE-VWNXMTODSA-N	410.554	7.033	30	1	HKEF	
Cc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C)n1-c1ccc(OC(F)F)cc1	587646284	NBYTWPGQSDIFAU-UHFFFAOYSA-N	422.391	5.624	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775075	YSTHHLCPHHEASN-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CCC(F)(F)F)cc1	587892880	OLSJUWOGGNPQPA-UHFFFAOYSA-N	414.254	5.199	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(OCc2ccccc2)cccc1C(F)(F)F	587914088	WTXYDJZHDOTDDJ-UHFFFAOYSA-N	416.826	6.346	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=CC(=O)C(c3ccc(C(C)(C)C)cc3)=C2)N1	962956871	YZVGLOICSFPCRK-MMTVBGGISA-N	410.561	5.808	30	1	HKEF	
O=C1C=C[C@]2(C(c3ccc(C(F)(F)F)cc3)=C1)c1c(F)cccc1C[C@@H]1CCCN12	963095846	DIRQUPZEJDGAGS-MBSDFSHPSA-N	413.414	5.283	30	1	HKEF	
CCCCC(/C=N/NC(=N)C[C@H](O)c1cc2ccccc2c2ccccc12)CCCC	1772642189	YDGGXLZRCCYLNC-QICHVEDASA-N	417.597	6.966	30	1	HKEF	
C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356416759	FGDZNQRIWYSFIL-UCVOTTNDSA-N	414.630	5.459	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=CC=CC=CC(C)=CCO	2356465293	NBWFMUXMPATXOY-FXVJXKIMSA-N	410.598	5.751	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C	2356508257	SPODLYSXZZULAJ-UYHNEDBSSA-N	416.646	5.779	30	1	HKEF	
CC=C(C)[C@]1(OC)C[C@@H]2C3=COC(C=C[C@H](C)CC)=CC3=C(Cl)C(=O)[C@]2(C)O1	2356690774	KFQCGBJJOYTCQU-CAIJCGSQSA-N	404.934	5.566	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC=C(C)CCC=C(C)CCC=C(C)C	2356707155	IPRRCLUFQNXFGA-PKZQBKLLSA-N	410.730	9.985	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/CCO)C[C@@H](O)C[C@@H]1O	3925434	XLVDCYSDODCPIR-QJQWSQMNSA-N	412.614	5.258	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@H](C)CCCCC#N)CC[C@@]21C	13862224	HBOGBIAZEPOTOR-JBMCAVHISA-N	417.678	7.702	30	1	HKEF	
C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	27420221	JEWYYHKAARSEJX-UFUYJYFMSA-N	408.582	5.747	30	1	HKEF	
C=C(C)CCC[C@]1(C)C2=CCC[C@](C)(C[C@@H](O)C3=CC(=O)O[C@@H]3O)[C@H]2CC[C@H]1C	28826862	DHXYKYMKHPSUTA-TVKCTJTASA-N	402.575	5.064	30	1	HKEF	
CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C(C)C	44281136	XXPZUGQEWZCTSC-OAQYLSRUSA-N	400.624	5.115	30	1	HKEF	
CCCCCC[P+](N(CCC)CCC)(N(CCC)CCC)N(CCC)CCC	45303278	ACRRLCHKHAQPSB-UHFFFAOYSA-N	416.699	7.695	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H](C)[C@H](OC(C)=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1	95597140	PNHZFSKZAUPBFM-WJIZFOCZSA-N	408.579	5.264	30	1	HKEF	
CCCCCCCCCCOc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1	98083006	KXDDPMPHGLXVPA-HSZRJFAPSA-N	415.524	7.002	30	1	HKEF	
COc1c(C(=O)OC[C@H](C)CC2=CC(=O)c3ccccc3C2=O)ccc2ccccc12	101020633	VTUOQDRGGAGXRX-MRXNPFEDSA-N	414.457	5.037	30	1	HKEF	
Cc1ccc([C@@H]2C3=C(Nc4[nH]nc(-c5ccccc5)c42)c2ccccc2C(=O)C3=O)cc1	103266841	SRTDRVXZUHIWTA-HXUWFJFHSA-N	417.468	5.119	30	1	HKEF	
CCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370326	POYSCMLGQBFZGD-BZJWBZMDSA-N	416.602	5.508	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@]21C)(CC)CC	299807274	MFINEIJGUPALCZ-UDEADWOUSA-N	408.658	6.111	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@H]1[C@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl	299811582	HUUQWXSFHOENTK-FNVYCAHHSA-N	403.353	6.044	30	1	HKEF	
Cn1c(-c2ccc3ccccc3c2)c([C@@H](C(=O)NO)c2cccc(F)c2)c2ccccc21	299862502	NDZGJXIBTGXBFB-DEOSSOPVSA-N	424.475	5.775	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(OCC(C)C)c(Br)cc2[nH]1	587067363	WFFAPSHVTPZPMX-UHFFFAOYSA-N	417.734	5.722	30	1	HKEF	
C=CCc1cccc2nc(/C=C/c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)[nH]c12	587087452	QYHHDHIOKXOVOA-OUKQBFOZSA-N	423.347	6.322	30	1	HKEF	
FC(F)(F)c1cc(Cc2nc3cccc(C(F)(F)F)c3[nH]2)cc(C(F)(F)F)c1	587109258	FBJIITGCTBEVTQ-UHFFFAOYSA-N	412.255	6.210	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OCCCC	587524448	QQMZCCSGIKRWMX-XMMPIXPASA-N	420.549	6.188	30	1	HKEF	
CCCCCCCCCCC[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	1772655133	IEYGVJNQNBQOBB-QFIPXVFZSA-N	406.566	7.551	30	1	HKEF	
CC1(C)CC[C@]2(C=O)CC=C3[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]34C)[C@@H]2C1	2356727091	GQIMQGLPKQDCDW-GLYJAQLUSA-N	424.669	7.166	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@@]1(C(=O)OC)CO1	43242178	FDBHWGLDXZMKBX-SANMLTNESA-N	410.683	8.140	30	1	HKEF	
CCN(CC)CN1C(=O)/C(=N\c2nc3ccc(C)cc3s2)c2c(Cl)cccc21	45384816	XSBXOIZKPLVBGH-CLCOLTQESA-N	412.946	5.025	30	1	HKEF	
CCCCCCCC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1	58506569	JWOWBAHFWMZAHX-UHFFFAOYSA-N	416.626	5.815	30	1	HKEF	
CCCCc1c(OS(=O)(=O)c2ccc(C)cc2)c2cc(C#N)ccn2c1CCCC	73163146	OLMMGHPBUBMCEB-UHFFFAOYSA-N	424.566	5.572	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCC	138515634	GKFDFPQEEBHPAD-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
C[C@@]12CCC(=O)C(OC(=O)c3ccccc3)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253693049	XSTJMWXLFJJPNE-HQVLYOBFSA-N	406.522	5.272	30	1	HKEF	
C=CCc1cccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)cc4F)c3)[nH]c12	587144160	SFPDRHVVXCNHHM-UHFFFAOYSA-N	402.425	5.471	30	1	HKEF	
C=CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Br	587455716	FGSZNDKSKFWSEU-HXUWFJFHSA-N	417.299	5.379	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C2CC(NC(=O)OC(C)(C)C)C2)cc1	587906618	NXGMWUQFKGBLEW-UHFFFAOYSA-N	411.929	5.519	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@H]3C[C@](C)(O)CC[C@@H]3C(C)C)c2O)c1	653792913	MFTVKFYJAGKVOR-AHCMPFEKSA-N	420.593	6.513	30	1	HKEF	
COc1ccc2c(c1)[C@](c1ccccc1)(c1cc3cc(C#N)ccc3o1)N(C(C)C)CC2	962093830	QEAIKPIVJAFYDC-MUUNZHRXSA-N	422.528	5.871	30	1	HKEF	
C=CCO[C@@H]1[C@@H]2c3ccccc3N(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@@H]2C[C@H]1N=[N+]=[N-]	1857761891	PRODMJGMFITXOZ-WMAOBNEYSA-N	422.916	5.801	30	1	HKEF	
COc1cc([C@@H](c2c[nH]c3cc(C#N)ccc23)c2c[nH]c3ccc(C#N)cc23)ccc1O	1911572935	HBLAWMJJVYUUCQ-SANMLTNESA-N	418.456	5.287	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1	2356470379	YOBDLCSLLGWPFE-PKJXEIAISA-N	402.575	5.685	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@H](OC)C(=C)C=C(C)CC=C(C)N=C)OC)OC)OC	2356560699	BNWWMIVGZDLKTC-YCAMKHIRSA-N	407.595	5.290	30	1	HKEF	
CCCCCCCCCCCCCCCC=CC(=O)CCOc1ccc(O)cc1	2356568555	MYBKZIBSVCJNBI-UHFFFAOYSA-N	402.619	7.768	30	1	HKEF	
CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356604763	GBZJQQUISHXMFL-HKUYNNGSSA-N	421.537	6.179	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@@]4(C)C3=CC[C@@]12C	2356624652	JABICPUHELULCU-SGGUVNFKSA-N	422.609	5.753	30	1	HKEF	
CC(C)(C)SCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356664984	QAUWKRBHRKSCQO-DHOAVMNKSA-N	418.643	5.350	30	1	HKEF	
C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1	8691900	FFYNZXGFBYJWEA-UHFFFAOYSA-N	404.948	5.877	30	3	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@H](C)C[C@H]4[C@]3(C)CC[C@@]21C	5760627	WSTYNZDAOAEEKG-GWJSGULQSA-N	420.593	6.422	30	1	HKEF	biogenic,in-vivo
O=C(O)c1cccc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O	26023023	HXALHRWESQWBPV-MHMBTURYSA-N	421.452	5.705	30	1	HKEF	
CCCCCCCCCCCC(=O)CC(=O)Nc1c(OC)cc(OC)cc1OC	38150915	BVIOGTLXOGHMNX-UHFFFAOYSA-N	407.551	5.531	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[P@H](=O)OCc1ccccc1	44181794	IXCVHMZMQCRQND-UHFFFAOYSA-N	408.607	8.939	30	1	HKEF	
C=CCCCC[N+]1(C)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	101505028	CCXOXKSAHHQWSK-ZFRFAFDLSA-N	413.629	6.630	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc(F)cc1C(F)(F)F	103276870	DTWSMFKTCNZWLX-GHMZBOCLSA-N	407.407	5.038	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1	104082337	MZFJAXDNQNBXGS-ZMESVYRVSA-N	405.585	5.489	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	118936912	NEYDVBKPEQZSBX-ONXZTDNCSA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
Cc1nc(N[C@H](C)c2cccc(OCC#N)c2)cc(-c2ccc3ncsc3c2)n1	142085224	FGJLERIXFLUNCM-CQSZACIVSA-N	401.495	5.137	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCC/C=C/CC/C=C\CCCC(=O)OC	238789372	QUSRYXPIYOVNID-HXEJBWCESA-N	418.706	9.260	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2c1	587124879	MTLCOYDHEXDEQC-UTCJRWHESA-N	406.326	6.503	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OCCCC	587524447	QQMZCCSGIKRWMX-DEOSSOPVSA-N	420.549	6.188	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CSc1ccc(F)cc1	587625254	DOQZINGKLNIFGO-UHFFFAOYSA-N	407.354	6.945	30	1	HKEF	
CCCn1c(C)cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587752095	QEZZPYIBMUHMQA-ZSEKCTLFSA-N	418.354	5.108	30	1	HKEF	
COc1ccc(C(=Cc2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	1857621598	MADVTRIUWXKZMN-UHFFFAOYSA-N	404.462	5.145	30	1	HKEF	
CCCCCCC=CC[C@@H](CCc1ccccc1)CC[C@@H](CCN)CCC(=O)O	2356329909	CDRLCYYCAGZCRV-LOSJGSFVSA-N	401.635	6.762	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@@H]3CC[C@]12C	2356387422	SRZGQWOHBSWCAT-JAUXWZHPSA-N	424.713	8.399	30	1	HKEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@H](Cc1cccc(F)c1)n1ccnc1	3922268	PAMPZFDGHIGNHW-QLZSYIJGSA-N	415.509	5.014	30	1	HKEF	
CC(C)=CC(=O)c1cc([C@H](C)O[C@@H](C)c2ccc(O)c(C(=O)C=C(C)C)c2)ccc1O	14635095	SHQGDKOMNRCQEQ-ROUUACIJSA-N	422.521	6.234	30	1	HKEF	biogenic,in-vitro
C=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1OC)CC2=O	14813212	VRMRECOMNBQHJO-CRICUBBOSA-N	422.521	5.904	30	1	HKEF	biogenic
CCCCCCCCCC[C@@H](C)CCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO	34799952	BVVSZNDPNVFIIF-VSKRKVRLSA-N	412.611	5.714	30	1	HKEF	
N#C[C@H](CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)[C@H](O)c1ccccc1	40566953	IZFFPTDXHXKHAO-NFBKMPQASA-N	419.912	5.247	30	1	HKEF	
CCCCCCCCN1CCC2(CC1)O[C@H](OC)Cc1c2cnn1-c1ccccc1	72118306	KAOJXFGRVRYMTH-DEOSSOPVSA-N	411.590	5.069	30	1	HKEF	
CCCCCCC[C@@]1(c2cccc(Cl)c2)NC(=O)N(Cc2cccc(F)c2)C1=O	84671811	VMFDWKXVCIWHOM-QHCPKHFHSA-N	416.924	5.787	30	1	HKEF	
CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](c2ccccc2)C2CCCC2)=C(O)O1	100785460	QKVWTWLJNKCOBQ-NAKRPHOHSA-N	418.577	6.891	30	1	HKEF	
O=C1CCCCCCCCCC[C@@]2(CCCN1)N=N/C(=N/c1ccccc1)S2	103212520	ICVWFPIWAUPKLR-KEPZKYLNSA-N	400.592	6.380	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@@H]4[C@](C)(CC(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238731468	VSTMJKBVMSMNJX-BGFBWKNWSA-N	414.586	5.918	30	1	HKEF	
C=C1CC[C@@H]2[C@@](C)(COC(=O)/C(C)=C\C)[C@H](O)CC[C@@]2(C)[C@@H]1CCc1ccoc1	238761514	LPOCEICDLOVGPQ-SOKBWVMISA-N	400.559	5.471	30	1	HKEF	
CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C	255261975	RAICOBWSGUCLRY-IYNFVOCFSA-N	416.646	5.491	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H](N)[C@@H](C)F)[nH]c2cc1Br	587125068	QHUWJGREFVHXLM-PXAZEXFGSA-N	400.336	5.423	30	1	HKEF	
N#Cc1cccc(COc2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2)c1	587507017	QDHLLHQRTIGHDX-SANMLTNESA-N	409.485	5.723	30	1	HKEF	
O=C(c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F	587629550	BFHCNQQQVOQYJW-UHFFFAOYSA-N	409.688	6.391	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587726490	JBYDAFKKQJLJTL-KQHSUYLTSA-N	405.286	5.055	30	1	HKEF	
Cc1cc(Cl)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1	587886552	LADQMOWCPIWACZ-UHFFFAOYSA-N	417.723	5.214	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c3ccccc3n(-c3ccccc3)c2c1	587907640	QDGHVBBLFIDKAL-UHFFFAOYSA-N	407.900	6.846	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCCCC(C)C)C(=O)[C@@H](C)CC1	2356451503	IBDKIMFTQKVVHK-SRNFOCHHSA-N	404.723	9.157	30	1	HKEF	
C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356451926	WOSUNSZZPJJEJE-LAWTUVKMSA-N	409.614	5.271	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356599471	AZXZUBZBLNFUPF-CTKAKYENSA-N	412.614	5.922	30	1	HKEF	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C)cc1)c1ccnc2ccccc12	4661257	IJEDEOROYPBLGO-VTJBORKSSA-N	412.533	5.338	30	1	HKEF	
N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c([C@@H](O)c3ccccc3)c2c1	6582430	DQBDSXRCYBPWIB-NDEPHWFRSA-N	400.481	6.227	30	1	HKEF	
CCOc1ccc2/c(=N\N=C\c3c4ccccc4cc4ccccc34)cc(C)[nH]c2c1	38889833	AXNKNEIXZRBGBW-OGLMXYFKSA-N	405.501	6.116	30	1	HKEF	
CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)c1ccc2ccccc2c1	43552969	UALFDBHDRMNMCP-LOSJGSFVSA-N	413.602	5.602	30	1	HKEF	
Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1	49110267	ZKDXRRPJVSHVTP-FOCLMDBBSA-N	423.516	5.287	30	1	HKEF	
CCCC/C=C\C/C=C\CCCCCCCCC(=O)O/N=C\c1ccc(F)c(F)c1	84742605	JDGDRTBDFSNORN-RDTRASIHSA-N	419.556	7.655	30	1	HKEF	
CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)c(Cl)c1	103180457	DTPAKZKQFFMMND-XQFHSGSXSA-N	416.308	5.869	30	1	HKEF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](SC1CCCCC1)CC1=CC(=O)CC[C@@]13C	118934078	SXPPYRVPPHPDGD-RGJWXQDMSA-N	400.628	6.132	30	1	HKEF	
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118937308	XWHBTBBUPBKDBB-MXPBWZGVSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)/C2=N\N=C(N)N	138786601	PLLJUDNZHBLCKG-RAZZHQGOSA-N	402.671	6.533	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370327	POYSCMLGQBFZGD-WPCIKYBXSA-N	416.602	5.508	30	1	HKEF	
CCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1	204757893	BRXHKUKMMZTVRE-HSZRJFAPSA-N	424.504	5.810	30	1	HKEF	
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(OC)cc(O)cc1-c1cc2ccc(O)cc2o1	238787148	UHTXESBLUFHPBI-AHPDCTIBSA-N	408.494	5.726	30	1	HKEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(Br)ccc(Br)c2[nH]1	587191012	MJINUJPODBLUAI-SECBINFHSA-N	421.092	5.100	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@]34O[C@@H]3C[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C	2356340201	JUEGMZBKIWIYAP-TXFFAGJQSA-N	402.663	6.600	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCn1c2cccc(=O)c-2nc2ccccc21	2356689833	APNRZHLOPQFNMR-OAQYLSRUSA-N	400.566	6.610	30	1	HKEF	
CCc1ccc(/C=C/C(=O)[C@@H]2CN(CC)CC[C@@]2(O)/C=C/c2ccc(CC)cc2)cc1	1647715	ANTRIORPDGPDGN-CUQCKDPZSA-N	417.593	5.180	30	1	HKEF	
CCN1CCC[C@H]1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1	36177436	FVKSRWYJQXCQTC-SFHVURJKSA-N	423.923	5.539	30	1	HKEF	
COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(F)cc2)c(OC)c1	40936912	GKUSWJBFDJZBGE-UHFFFAOYSA-N	419.481	5.224	30	1	HKEF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1	43077187	VDBGEUWGVDZUOW-OPQYHKBDSA-N	412.577	6.534	30	1	HKEF	
CCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	98083210	OIAUZMKVQKVPGF-BJWOPKJYSA-N	416.650	5.210	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)cc1	103541491	LRFDIDYTTLVFLZ-QFGIDJEJSA-N	410.267	5.031	30	1	HKEF	
O=C(/C=C/c1ccc(O)cc1)c1c(O)cccc1OCC12CC3CC(CC(C3)C1)C2	169353923	FYODWTASMOUNKM-RMKNXTFCSA-N	404.506	5.589	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4C[C@@](Cl)(C#N)[C@]3(C=C4C(C)C)CC[C@H]21	195413964	XIKQGVFXBDQCPL-WBXURGEKSA-N	403.994	5.876	30	1	HKEF	
C=C(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255213552	GRBHNQFQFHLCHO-YKVDSKCASA-N	424.713	8.233	30	1	HKEF	
Cc1ccc(/C=C2\S/C(=N\c3csc(-c4ccc(Cl)cc4)c3)NC2=O)cc1	299863893	QBZOOMSKFCMEJA-GRSHGNNSSA-N	410.951	6.269	30	1	HKEF	
CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cccc(C#N)c2[nH]1	587018926	RGHKOSOZQOPRHC-UHFFFAOYSA-N	413.333	6.191	30	1	HKEF	
O=C(CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)Nc1cccc(F)c1	587163141	MZRIKDGCJGGHBR-UHFFFAOYSA-N	419.300	5.311	30	1	HKEF	
N#Cc1cc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2cc1C(F)(F)F	587192841	GJQYXVZOBYLYDX-UHFFFAOYSA-N	406.411	5.660	30	1	HKEF	
C=CCOc1cc(Br)ccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587456991	DETDDCDYNATSOS-FQEVSTJZSA-N	417.299	5.379	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OCc1cccc(F)c1	587916319	HIIDJGNKKIVFKV-UHFFFAOYSA-N	424.855	5.288	30	1	HKEF	
Cc1ccc(C(=O)/C=C\c2nc3c(Br)ccc(Br)c3[nH]2)cc1	587967612	OXPVBJLXLADJLV-HJWRWDBZSA-N	420.104	5.292	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(CCC)[C@H](c1ccccc1)N2C	653735457	JUFKVGQVYYEUTE-RUZDIDTESA-N	423.601	6.106	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCC(=O)/C2=C/Nc2cccc(OC)c2)N1	962946712	AGLBJAKGMXVIJS-WZQZHLFOSA-N	415.537	5.045	30	1	HKEF	
COc1cc(-c2nnc(/N=C/c3ccc(O)cc3)s2)ccc1OCc1ccccc1	1857621439	USXJTZAJKULEOT-ZVHZXABRSA-N	417.490	5.249	30	1	HKEF	
CC1=CC(=CC=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)N1CCCCCc1cnc[nH]1	1911578273	JECYYTFAWYJNHN-UHFFFAOYSA-N	415.605	5.494	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	2356316945	FADCOUQPHXGWQS-QEHXCCHSSA-N	416.646	5.683	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356473661	MLAIIMMDMSUHSS-MQUJQZASSA-N	412.658	6.590	30	1	HKEF	
C=C[C@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)CCCC(C)C	2356504703	BNYPZWFLESHHNE-LITSAYRRSA-N	412.746	10.397	30	1	HKEF	
CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@@H](C)CC	2356553197	RFZOBDFTTBXWAM-OYUWMTPXSA-N	424.754	9.500	30	1	HKEF	
C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c([C@@H]2C=C(C)CC[C@H]2C(C)C)c1	14658182	YOVASQUIMPDASA-UKILVPOCSA-N	402.578	7.318	30	1	HKEF	biogenic,in-vitro
C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1ccnc1	66100759	DNNDXTAMCXBGBD-DKBQIXTISA-N	402.281	5.133	30	1	HKEF	
O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2cccc(Cl)c2)cc1	72177190	NTTQJPCWRAXJHH-AWNIVKPZSA-N	415.880	5.396	30	1	HKEF	
C[C@H]1C[C@@H](Nc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)CC(C)(C)C1	82068819	BGOMHBGCFVIXGU-PGRDOPGGSA-N	412.537	6.434	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl	103522664	QLHUNSCIBCVCIV-DTBMRADHSA-N	422.352	6.391	30	1	HKEF	
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O	169345598	POYSCMLGQBFZGD-DNRFJBOVSA-N	416.602	5.508	30	1	HKEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)/C(C(C)C)=C\C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@]21C	195304033	SLZFGKPBZNIZNQ-OOAYJOHPSA-N	404.547	5.056	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@H](O)CCCC(C)(C)O)CC[C@@H]12	238736880	OWABKLJLXHICIK-KIRTUSGVSA-N	402.619	5.459	30	1	HKEF	
Cc1ccc2[nH]c(-c3ccc4ccccc4c3)c([C@H](C(=O)NO)c3ccccc3)c2c1	299855883	BUYMMGBXTFJWFX-XMMPIXPASA-N	406.485	5.934	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3nc(C#Cc4ccccc4)ccc31)CC2=O	587487417	FOXODUUATOHDEI-NDEPHWFRSA-N	423.512	5.337	30	1	HKEF	
C=CCC[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510661	WZQKQYIGIUTGGZ-HSZRJFAPSA-N	400.440	6.411	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(N)c2-c2ccc(F)cc2)s1	587917032	XLTJHOJFHQIYDX-UHFFFAOYSA-N	424.884	5.853	30	1	HKEF	
Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cccc(Br)c2)cc1	653692021	ISIUGKLDISLZQW-ZMOGYAJESA-N	408.274	6.183	30	1	HKEF	
CCCCCCCCCC(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C	1857630087	OFEMITCUPGZWBO-LTGZKZEYSA-N	416.602	7.493	30	1	HKEF	
CC1=C[C@H](CNCc2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356300304	GUHGIPZJKXPPJT-ZRBLBEILSA-N	420.601	5.426	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356309060	VHVYGWHTXBBBLX-YPCDYVTLSA-N	422.641	5.960	30	1	HKEF	
CCCCC=CCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(OC)C1=O	2356444645	BYLDTQOHQOUHQH-UHFFFAOYSA-N	418.574	6.133	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356457077	BWMVLQMRYYGFHI-UFIDPTRJSA-N	414.630	5.459	30	1	HKEF	
N#Cc1ccc(C(F)(F)F)cc1N/N=N\c1cc(C(F)(F)F)ccc1C(=O)O	27993988	PALSDAPMKSTAQA-UHFFFAOYSA-N	402.254	5.405	30	1	HKEF	
Cc1ccccc1-c1cc([C@H](OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N	28358709	LNNBTFQWNBDZFR-MHZLTWQESA-N	418.500	5.445	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cocn2)o1	34803608	ZLUVMRAYRURAEL-KTKRTIGZSA-N	400.563	7.550	30	1	HKEF	
C=C1C[C@H](O)[C@]23CC[C@H]1[C@@H]2CC[C@]1(C)[C@@H]3CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	36444477	SOKBFLQIACLNGG-BVOVACBGSA-N	424.713	7.779	30	1	HKEF	
O=C1/C(=C/c2ccc(O)c(Cl)c2)S/C(=N\C2CCCCC2)N1c1ccccc1	49069746	IRTZZRFAZYXNLS-NJMAKWBESA-N	412.942	5.855	30	1	HKEF	
CCCCCCCCn1cc(CN2CCCC2)c2cc(-c3cccc(C)c3)ccc21	64539952	CPBXFDZJSXDWTE-UHFFFAOYSA-N	402.626	7.573	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1c(F)cccc1C(F)(F)F	98083573	KODAFJXIHJHPLL-GHMZBOCLSA-N	407.407	5.038	30	1	HKEF	
CO/N=C(\c1ccc(F)cc1)c1cccc(COc2ccc(C(F)(F)F)cc2)c1	103278901	XJISKRBBTTZWDT-SZXQPVLSSA-N	403.375	5.822	30	1	HKEF	
Cc1ccc(SC2=C3CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]4[C@@]3(C)CCC2=O)cc1	253637685	JLEXTQOAGDZHGF-VOMGOHKESA-N	408.607	6.516	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)c1c(F)cccc1F	253708581	VMHSXXYBIGKEMM-AGYNVLEKSA-N	413.508	5.063	30	1	HKEF	
N#Cc1cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)ccc1N	587249223	KKJGDRJRVJALFF-UHFFFAOYSA-N	419.282	5.025	30	1	HKEF	
C=CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587346349	BKHHGCVQBKIOEU-NOZRDPDXSA-N	404.437	5.370	30	1	HKEF	
O=C(c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)F	587626188	RBGILWGQXJADAZ-UHFFFAOYSA-N	407.260	6.320	30	1	HKEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587630281	XQUOOVNJAWCTEH-UHFFFAOYSA-N	409.660	5.427	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587702098	CXSLVAZKIDRHTP-WPPNPWJKSA-N	420.166	5.389	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccnc3C#N)cc2)N1	587773342	QSCCVZKOAAOOGB-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
COc1ccc([C@@H](C#N)[C@]2(C)NCCc3cc(-c4ccccc4)ccc32)c(Cl)c1	962668677	NVKQXYPTLAHBAT-ILBGXUMGSA-N	402.925	5.684	30	1	HKEF	
COc1ccc(CC[C@]2(c3ccccc3C#N)NCCc3cc(Cl)ccc32)cc1	963391240	QSSUJKHUXGICFH-RUZDIDTESA-N	402.925	5.242	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3cc(Cl)cc(Cl)c3)C2=O)c1OC	1857774253	FFCREYVOBLBTRR-WFWBVLJZSA-N	403.305	6.231	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)Cc1ccccc1	2356331941	WIJSFCWRMNIREB-AROXNORKSA-N	406.566	5.673	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@]2(CC[C@@H]4CCC[C@@]45CCC[C@]25O)C3)C1	2356359639	PICKXHSOOYKZFV-JEPITQRTSA-N	420.681	7.907	30	1	HKEF	
CC(C)C[C@H]1O[C@H]1[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356645401	OTLGIMRBKLQCNY-VOXXZHRMSA-N	416.646	5.491	30	1	HKEF	
CCC/C(C#Cc1cc(OC)cc(OC)c1)=C1/c2ccccc2C(=O)N1c1ccccc1	61969088	KPZUYRIZDZZYTQ-SZXQPVLSSA-N	423.512	5.927	30	3	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@H](C)N(C)CCCCc2ccccc2)c1	27711284	BQCIEAONRZBNCK-DEOSSOPVSA-N	411.589	5.981	30	1	HKEF	
O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1cccc(-c2ccccc2)c1	28457344	RAPSBRSLJYPUQC-UHFFFAOYSA-N	406.290	5.354	30	1	HKEF	
C/C1=C/C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(/C)[C@@H](O)CC/C(C)=C\CC1	33955769	UTGBBPSEQPITLF-QMDQJFAJSA-N	402.575	5.186	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccc(-n2ccnc2)cc1	72181222	LWPXYUCYIOCMAE-AWNIVKPZSA-N	414.892	6.001	30	1	HKEF	
CC(C)(C)c1ccc(-c2cccc3cc(-c4ccccc4CN=C(N)N)ccc23)cc1	95605892	CIEWTUCXCSXSCI-UHFFFAOYSA-N	407.561	6.245	30	1	HKEF	
COc1ccc(-c2nc(/N=C/c3ccc(F)cc3)sc2Cc2ccccc2)cc1	299831720	QSOPLQLQSLVVBT-WGOQTCKBSA-N	402.494	6.299	30	1	HKEF	
CCNC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	299857387	CSOZKSUGZTXMKP-XMMPIXPASA-N	414.549	5.094	30	1	HKEF	
O=C1CCCC2=C1[C@@H](c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2	299869069	TYGGXVLXMOVTBS-HXUWFJFHSA-N	402.479	5.200	30	1	HKEF	
N#CC[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343535	CMXQILQYOVOVGT-ILBGXUMGSA-N	412.420	5.181	30	1	HKEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C#N)c(C(F)(F)F)c1	587861307	RSKDWJDJSMXNDW-UHFFFAOYSA-N	411.305	5.457	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C#N)c2[nH]1	587965114	NVRBJRGIONCIDF-RIVHDMPDSA-N	417.597	6.371	30	1	HKEF	
C=CCOc1cc(Cl)c([C@H]2c3ccsc3CCN2Cc2ccco2)cc1OC	962711649	UKGLCENQWHACOT-JOCHJYFZSA-N	415.942	5.716	30	1	HKEF	
C=CCCCC=C(C)[C@H](OCc1ccc(OC)cc1)[C@H](CCC=C(C)C(N)=O)OC	1857623240	YWGOIDINQSMEMC-ZEQRLZLVSA-N	415.574	5.110	30	1	HKEF	
C=C1CC[C@H](O)C(C)(C)[C@H]1CCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1	2356376105	PEGSMXNXCHMFEB-NLJOTIRTSA-N	412.614	6.644	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)O)[C@H]1CCc1ccoc1	2356573540	REEAMKRJVSFATG-KZTDQWPFSA-N	402.531	5.399	30	1	HKEF	
Cc1ccnc(/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)c1	4794432	YOBUPGYTSUIAFH-DHIUTWEWSA-N	410.477	5.070	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C(/C=N/c3ccc(Br)cc3)=C(O)C2)cc1	18046521	FZXVKWSPCVZCCG-LVCXCXRVSA-N	400.272	5.119	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1	28478210	JHFIDUJGWHGADP-SYZQJQIISA-N	406.869	5.889	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@H]2C(C)(C)CCC[C@]32C)C1	70451157	RCKVQCIIGWDRSO-GAUSYYEPSA-N	410.730	9.364	30	1	HKEF	biogenic,in-vitro
CC1=C2C[C@]34CC[C@@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@H]1CCC[C@@]12CN2C4	85548243	XQRWIFURTZPZGW-QZROAQNASA-N	417.681	7.122	30	1	HKEF	biogenic,in-vitro
CC(C)=CCC[C@@]1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3cc(C=O)ccc3O)c2O1	95588772	LLUHOVCKCCAJFW-MLYOZINFSA-N	418.489	5.717	30	1	HKEF	
COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1	95595028	MYIPOHHXEPNRPY-CCEZHUSRSA-N	410.429	5.715	30	1	HKEF	
C=C[C@H](OC(=O)[C@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OCC)c(OC)c1	103213790	HYEMTLHOPGZMHJ-UGKGYDQZSA-N	402.918	5.957	30	1	HKEF	
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3cccc([C@H](O)CCO)c3)CCC[C@@]21C	299834074	TVRMNDZKYAHLGM-WXAYRWFESA-N	424.625	5.503	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Cl)c(Cl)cnc2[nH]1	587090275	OYAODPDUHQSMMA-UHFFFAOYSA-N	406.035	5.189	30	1	HKEF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587121868	OHQGHBAXGFALOL-UHFFFAOYSA-N	415.268	5.542	30	1	HKEF	
O=C(CCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)c1ccc(F)cc1	587162319	JEGGOOOSLHPFAH-UHFFFAOYSA-N	404.285	5.555	30	1	HKEF	
Cc1cccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587339555	SDWOJQYEVHRIKO-ILBGXUMGSA-N	401.437	5.316	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438884	IVBBKBSQCHTYGG-BORKOYIJSA-N	419.521	5.219	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587733584	OTODAWLVMISJOI-QKVFXAPYSA-N	411.274	5.343	30	1	HKEF	
CC1=C(C(=O)Nc2ccccc2C)[C@H](CC(C)C)C(C(=O)c2ccccc2)=C(C)N1	1857610071	SCPYAWHERQAZGP-OAQYLSRUSA-N	402.538	5.630	30	1	HKEF	
CC(C)=CCC/C(=C\CC/C(C)=C/CCc1ccc2c(c1)C(=O)C(C)=CC2=O)C(=O)O	13385253	UQVKETMBFLZESD-ZEGMUUQVSA-N	420.549	6.428	30	1	HKEF	
CC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(=C/C(=O)O)C(=O)O)C(C)(C)CCC1=O	14685488	LMALXPWBVHRNPU-WBXALHDZSA-N	416.558	6.021	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)CCCN2C	19911077	WDKMRWHYOASBJV-OMSIWZRRSA-N	408.542	5.076	30	1	HKEF	
CC(C)C[C@@H]1O[C@H]1[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	40875660	OTLGIMRBKLQCNY-QKFQEXBKSA-N	416.646	5.491	30	1	HKEF	
CCCCCCCCCCCCCCC(SCCC(=O)O)SCCC(=O)O	43706108	BVBNGSFCKSCEPA-UHFFFAOYSA-N	420.681	6.820	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccc(C)cc1C	44323187	MGWLQVMZFSQYRJ-QXMHVHEDSA-N	414.678	8.462	30	1	HKEF	
CC(C)CN1C(=O)/C(=C/c2ccccc2C(F)(F)F)S/C1=N\c1ccccc1	84670733	PDYIPPDYKFVURV-NQMSZFHHSA-N	404.457	5.965	30	1	HKEF	
CN1c2ccccc2C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2ccc(C#N)cc2)s1	95584313	SPFJDFRPFTWOKP-RUZDIDTESA-N	421.525	6.082	30	1	HKEF	
CC(C)=CCCc1c(C)cc(O)c2c(O)c3c(cc12)[C@@H](CCC=C(C)C)C(O)=CC3=O	100003106	NEUVNIXYCJBWMR-LJQANCHMSA-N	420.549	6.926	30	1	HKEF	biogenic,in-vitro
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	103867942	RAAQGUJDMJRBDG-XHVJSJAKSA-N	417.505	5.460	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccc(O)cc2)/C1=C(/O)OC(C)C	103895207	HQCGMYKLHOADSF-XHVJSJAKSA-N	417.505	5.546	30	1	HKEF	
CCCCN(C)CCCO/N=C(\c1ccc(SC)cc1)c1cccc2ccccc12	299825050	VHCMQTAUACBIDO-CYYJNZCTSA-N	420.622	6.453	30	1	HKEF	
CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2cc(F)ccc12	587635441	LQISNXKMIWPOJL-FQEVSTJZSA-N	400.538	5.380	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCC=O)(Cc2ccc(F)cc2)N1	587728263	AHAJGUVLCQLTEL-SZNDQCEHSA-N	422.313	5.069	30	1	HKEF	
CCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587821366	UJYYDAQPXLTKQG-HTAPYJJXSA-N	412.431	7.475	30	1	HKEF	
CCOC(=O)/C=C\c1cc(C(F)(F)F)ccc1C#Cc1cc(Cl)ccc1OC	587914072	VWERFQRSDDSOCZ-XFFZJAGNSA-N	408.803	5.344	30	1	HKEF	
CC(C)c1cccc2c1OCC[C@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963190340	MSZODZLAJDIGHF-XCZPVHLTSA-N	408.545	5.959	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@](C)(O)CC[C@H](O)C(C)C	2356343835	VKWNWFUXGYTMCJ-NOIWARKYSA-N	416.646	5.705	30	1	HKEF	
C=C(C)[C@H]1CCC2=C1[C@@H]1CC[C@@H]3[C@](C)(CC[C@]4(C)C(C)(C)CC[C@@]34C)[C@]13C[C@H]2OC3=O	2356586213	PUTPRDKAFYOJSP-DCNYBVMUSA-N	422.653	7.244	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC(C)(C)O2	2356687490	RRKLBKSPTQQBOO-IXLJKKMASA-N	412.614	5.921	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)C=Cc3ccc(O)c(O)c3)c2O)O1	2356713773	RLIKGFCYNRYDFJ-RUZDIDTESA-N	406.478	5.610	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@@]5(CCCO)CC[C@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356768173	MUCSMWHRTAMSDE-DTMGYKPJSA-N	421.669	6.635	30	1	HKEF	
CCCCCCCCCC=CCCCCCCCCCCCc1ccc(C=O)[nH]1	2356792123	JIRRHGZFMXJWTH-UHFFFAOYSA-N	401.679	8.968	30	1	HKEF	
CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC(C)C)C=C1	43279049	NGOYICCDYMEFBZ-NMWGTECJSA-N	421.629	8.070	30	1	HKEF	
CCCCCCCSc1ccc(C[C@@H](C)NC[C@@H](O)c2cccc(Cl)c2)cc1	49723111	RBNSCXDJSDGRHH-NTKDMRAZSA-N	420.062	6.657	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCc3ccccc32)cc1C	72100850	WEFASNWSTFGPKZ-RWEWTDSWSA-N	419.550	5.801	30	1	HKEF	
CCCCCCCCCCCCOc1ccc([C@]2(O)NC(=O)c3cnccc32)cc1	73156516	AOLYNRRXNQJSAL-RUZDIDTESA-N	410.558	5.318	30	1	HKEF	
C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C	255221356	JMMXUZHDCKJTTI-AGZYVWAFSA-N	424.713	8.543	30	1	HKEF	
Nc1c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cnc2c(F)cccc12	587176978	XYORFRBSCQEOGA-UHFFFAOYSA-N	414.284	5.537	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2ccc(Cl)cc2)N1	587701630	OBTNPSQCZPCWIK-XNPNBVRTSA-N	407.714	5.298	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(OCCCCC)c(Br)cc2[nH]1	587957214	SWUVRAUCJLIILZ-UHFFFAOYSA-N	419.407	6.801	30	1	HKEF	
CC[C@@H](C)C(=O)C1=C(O)[C@@]2(CC=C(C)C)C[C@H]3C(C)(C)[C@H](C(C)C)C[C@@]3(C1=O)C2=O	1642676705	ROLZWAHEARSTTL-YGXRZNAGSA-N	414.586	5.617	30	1	HKEF	
C[C@@H](CCC[C@@H](C)CO)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356417508	CXUORUGFOXGJNY-LOXXXEOTSA-N	400.647	6.569	30	1	HKEF	
CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O	2356616184	SLZFGKPBZNIZNQ-KEZOAJOQSA-N	404.547	5.056	30	1	HKEF	
CC(C)CC(=O)C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356799952	PMUAVWSVFAHDMD-QVENUUJLSA-N	424.669	7.022	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c(C(=O)/C=C/c3cc(O)ccc3O)c2O)O1	14713350	XCEZBQHYBPOJIV-UVXPNCNTSA-N	422.477	5.316	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(C(F)(F)F)cc1	28822607	QUYQGWYDVFNKMH-JCMHNJIXSA-N	418.575	6.340	30	1	HKEF	
CCCN/C(Cc1ccccc1)=N\P(=O)(Oc1ccccc1)Oc1ccccc1	53199660	HIWQEICQGBWLKD-UHFFFAOYSA-N	408.438	5.893	30	1	HKEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1N(C)C	71341524	OGDYRHDFLXPNOS-JKFKMHIGSA-N	405.563	5.392	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC	86050741	XIHNOSKPPDYAGE-UHFFFAOYSA-N	422.738	9.527	30	1	HKEF	endogenous,in-man
C/C(=N\OCc1ccc(-c2ccc(C)cc2)cc1)c1ccc(CNCCC(=O)O)cc1	95586293	VEWDGZQLMCPMCZ-VFCFBJKWSA-N	416.521	5.167	30	1	HKEF	
CS/C(=C/C(=O)c1ccc(Br)cc1)Nc1nc2ccccc2s1	95595490	KSNBZPZTEISNGV-MHWRWJLKSA-N	405.342	5.558	30	1	HKEF	
CCCCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1	96922627	KELCQTYJEGNJNT-UHFFFAOYSA-N	405.630	7.799	30	1	HKEF	
O=C1C[C@@](CCc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1	101478719	RTSWJHRJNZRTNN-SANMLTNESA-N	416.542	6.165	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccc(C(F)(F)F)cc3)cc2=O)C(CC)(CC)C1=O	102236065	JEHCEWLZOCXTNB-UHFFFAOYSA-N	406.400	5.645	30	1	HKEF	
CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1	141891373	GPRPTXOCOSUDRD-QFIPXVFZSA-N	401.595	5.501	30	1	HKEF	
CCCCCCCCCCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1	238769472	ROWLKXBPIKJZHS-UHFFFAOYSA-N	404.591	7.171	30	1	HKEF	
C=C(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255224083	KUBUYQLXGHBHRJ-ZZOQNIIDSA-N	424.713	8.377	30	1	HKEF	
CCc1cccc2c(C(=O)c3coc4cc(C#N)ccc34)cc(-c3ccc(C)cc3)nc12	587277936	ILXBQOGPJXTSRO-UHFFFAOYSA-N	416.480	6.622	30	1	HKEF	
N#CC[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343536	CMXQILQYOVOVGT-NOZRDPDXSA-N	412.420	5.181	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(Br)cc1F)CC2=O	587466138	KAQXGHLFZSRHIZ-HXUWFJFHSA-N	418.262	5.021	30	1	HKEF	
N#Cc1cccc(-c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587570522	JEMXFBBKTSPAOV-RPLLCQBOSA-N	419.436	5.634	30	1	HKEF	
N#Cc1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)nc1	587589595	VWLQHQKEKXRASZ-OZXSUGGESA-N	420.424	5.029	30	1	HKEF	
CCOc1nc(-c2cc3ccccc3o2)cc(-c2cc(OC)ccc2OC)c1C#N	653711412	IWKQBFCRFNWPGD-UHFFFAOYSA-N	400.434	5.449	30	1	HKEF	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)C=CC=C(C)[C@@H]1O[C@H](CC(=O)O)CC[C@H]1C	2356340120	HRBJWKYIBBNOQT-WFLSTNPRSA-N	422.606	5.392	30	1	HKEF	
C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	2356343682	UHMPCVGLSKFXHR-PGJDGMOSSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCCCCCC[C@H](O)Cc1cc(OC(C)=O)cc(OC)c1O	2356619915	YKXUUJSTATYRSH-NRFANRHFSA-N	408.579	5.931	30	1	HKEF	
C=C(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356805994	ZYTBXNAKIWUFKQ-GIVCPPJMSA-N	424.713	7.801	30	1	HKEF	
C=C1CC[C@]2(CO)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1	13485195	BWCNPEZRVXBNNU-AGKKLSPRSA-N	420.593	6.135	30	1	HKEF	biogenic
CC(=O)C1=C(C(C)=O)[C@@H](C(C)=O)C=C2O[C@H]3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@@H]3C=C21	27709776	BHHFPYMJMBRAOG-BSNGMIMQSA-N	424.581	5.522	30	1	HKEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccc(F)cc2)cc1Cl	58581354	BAUZWUSZPXPFMT-QFIPXVFZSA-N	419.843	5.405	30	1	HKEF	
C[C@@H]1C(=NNC(N)=S)[C@@H](C)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1	71330706	GDRPHQFFSPPTJP-NEYQJUBMSA-N	422.381	5.267	30	1	HKEF	
C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O	95576412	HYAJCCILTGTYOE-WWPVKYPJSA-N	414.376	6.653	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137555171	CGPZMGRJXFVBDD-LTOXSCOASA-N	412.658	6.734	30	1	HKEF	
C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	257376002	AHDMISQCUPMDFN-BYIYKQRKSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
COc1cc(O)c(C(=O)/C=C/c2ccc(Br)cc2)cc1CC=C(C)C	299827435	JINPDIMDRZSJRW-YRNVUSSQSA-N	401.300	5.568	30	1	HKEF	
O=C1N/C(=N/c2csc(-c3ccc(Cl)cc3)c2)S/C1=C\c1ccc(O)cc1	299855870	BTIKNNVVDHIIIU-NVMNQCDNSA-N	412.923	5.666	30	1	HKEF	
CN(C)CCCN/C(=N\c1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1	299861196	KUIXZTNQCZIRPU-UHFFFAOYSA-N	401.341	5.161	30	1	HKEF	
CCCCCCCCCCCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O	587099850	VSDFYXUBNHWBAZ-UHFFFAOYSA-N	413.605	8.218	30	1	HKEF	
Cc1cc(Cl)cc2c(C#N)c(-c3cc(C)n(Cc4ccccc4Cl)c3C)[nH]c12	587623331	FNNJGDCWUBAQTM-UHFFFAOYSA-N	408.332	6.788	30	1	HKEF	
Cc1ccc2c([C@]3(CC#N)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587800585	BUDRQADIBPFRCS-LRTDBIEQSA-N	412.306	5.069	30	1	HKEF	
N#CCC[C@@]1(c2c(F)cc(C(F)(F)F)cc2F)c2c(F)cccc2C[C@@H]2CCCN21	963095858	DIUZVYRZDZCSQT-BTYIYWSLSA-N	424.388	5.691	30	1	HKEF	
COc1cccc(C#N)c1-c1cc(Cl)cc([C@@H](CC(=O)O)c2ncc(C)s2)c1	1772616286	KSAXOEFQJXZGAX-QGZVFWFLSA-N	412.898	5.259	30	1	HKEF	
C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1	1857646296	LVOFOVRHOKKPEB-ZDUSSCGKSA-N	419.387	5.051	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@@H](NC)C1	2356364176	UXTJCEHLGPWUQL-OLLYTBDOSA-N	412.662	5.096	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356402397	GHGKPLPBPGYSOO-VPUBHVLGSA-N	412.702	7.945	30	1	HKEF	
C=C(CCC(C)C)[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356489490	ZWMAEMUAWWUYFO-YHQCYXLESA-N	424.713	8.233	30	1	HKEF	
CC=C(C)CCC=C(C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O	2356506540	FJJLEZNYBRUPKT-FQEVSTJZSA-N	408.494	5.123	30	1	HKEF	
C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C#N)c4)cn3)[C@H]12	13673175	HKJJUDYGFHEZIG-XRFCILSCSA-N	412.533	5.637	30	1	HKEF	
C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	42852770	UUHVMJGTJKDDFG-LEOBWYFPSA-N	424.625	6.314	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCCCN[C@@H]1CCc2cccc(O)c2C1	42923498	MMWNIKUJEAMGJD-AREMUKBSSA-N	415.706	8.101	30	1	HKEF	
Cc1cc(C#CC2CC2)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1	66259656	YHKYXESJKJFVCH-UHFFFAOYSA-N	424.460	5.776	30	1	HKEF	
CCCCCN(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(/C=C/C(=O)NO)o1	96915092	DBQQZBFNABHUHE-WUKNDPDISA-N	418.537	5.658	30	1	HKEF	
CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@H](C)[C@@H](O)C[C@]2(C)C1	164795670	BPKSFYCMZKFDCC-GRHNLISSSA-N	420.593	6.134	30	1	HKEF	
COc1cccc2c(Nc3ccc(/C(C)=N/O)cc3)cc(/C=C/c3ccccc3)nc12	210543200	ISEKIWGEFKIBPW-YKBJUUEESA-N	409.489	6.356	30	1	HKEF	
CCCCCCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCCCCCC	473119810	MPLITDPQVVOAQE-WXUKJITCSA-N	410.606	6.316	30	1	HKEF	
CCCCN(C(=O)OC(C)(C)C)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587908293	PMVOUWFVAZWZAJ-UHFFFAOYSA-N	414.933	5.685	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)nc2c(C)c(Cl)ccc12	587914411	FHDRLAHWGSEXKM-UHFFFAOYSA-N	410.222	6.277	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(Cl)c1I	587917144	CCVRSZGYUAVFQQ-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
COc1ccc([C@@]2(c3ncco3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963199650	CNJJVMVQZVVCHC-BDYUSTAISA-N	421.500	5.098	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C	2356432449	AYSIOTAFSDKQCL-NJKQFTIASA-N	424.669	7.332	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)CC(C)C	2356491856	REIKWQJSNFFARX-OIULPLSMSA-N	416.602	5.696	30	1	HKEF	
CC(C)c1ccc(-c2csc(/N=C(\O)c3cccc(Br)c3)n2)cc1	1511839	CRCZXCFRPOOVTM-UHFFFAOYSA-N	401.329	6.332	30	1	HKEF	
CCc1ccc(/C=C/C(=O)[C@H]2CN(CC)CC[C@]2(O)/C=C/c2ccc(CC)cc2)cc1	5542411	ANTRIORPDGPDGN-XIAFXOFGSA-N	417.593	5.180	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(O)c(OC)c3)C[C@@H]12	6004525	CCLHRIFGBTYDNG-KDRPZWMYSA-N	418.533	5.528	30	1	HKEF	
CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@]3(C)[C@@H]2C(=O)C1=O	13480800	AMNIHONGCLKGSD-BERHBOFZSA-N	418.533	5.255	30	1	HKEF	biogenic,in-vitro
CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2cc(O)c3c(c2)C=CC(C)(C)O3)c1O	32050001	DYPJOHFWCNIBKZ-TWGQIWQCSA-N	406.478	5.392	30	1	HKEF	
CCCCCCCC[C@H](O)CCc1cccc(C[C@H](O)c2cccc(C(=O)O)c2)n1	36189795	GDESJWQAEUKLKR-ZEQRLZLVSA-N	413.558	5.100	30	1	HKEF	
CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2cccc(C(F)(F)F)c2)=C(C)C1=O	43799413	LXTZBCRPOMDYLY-SFHVURJKSA-N	422.443	5.629	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCC=C(C)C	85771825	JCWJDRJIYCBBNM-FTTOJWHMSA-N	410.730	10.317	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)OC	85836311	DSHNRPQXKAVSOK-ZHACJKMWSA-N	408.711	9.318	30	1	HKEF	
C[S@+](O)c1ccc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1	95862962	ANMPJJNVRCURIU-GDLZYMKVSA-N	424.546	5.650	30	1	HKEF	
C=C(CO)/C(=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O)CCO	102195004	PDCWVQZLMVLGLG-YQRSRUBMSA-N	404.635	5.564	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F	104075805	GYOLHWJMBKAOLI-QWODIWHTSA-N	417.546	5.566	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CC	137798491	DHYHZNDBOUPDGR-CDBQSEQJSA-N	410.686	8.153	30	1	HKEF	
COc1cccc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)c1O	169306797	XCDNNUDBWBYSLR-UHFFFAOYSA-N	418.456	5.287	30	1	HKEF	
Fc1cc2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2cc1C(F)(F)F	587124124	ILQBGKUSHGWPSJ-ZZXKWVIFSA-N	406.326	6.503	30	1	HKEF	
C[C@]1([C@H](C#N)c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336456	QIJUIKPSQNZTTJ-JCTONOIOSA-N	405.400	5.095	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)oc1ccccc12	587885516	MHHSJEVPHYRRRL-UHFFFAOYSA-N	408.284	5.603	30	1	HKEF	
COc1ccc2cc([C@@H](C)c3nc4cc(C#N)cc(Br)c4[nH]3)ccc2c1	587934859	GYPBQWKIOKHKAX-GFCCVEGCSA-N	406.283	5.511	30	1	HKEF	
Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(NCC#N)c2)n1	653765581	FRPOUGHYIOSFLU-HXUWFJFHSA-N	403.917	5.530	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@@](CCCCCC#N)(c1cccc(F)c1)NCC3	963062932	YFUIBDYCXXJOMJ-RUZDIDTESA-N	403.501	5.246	30	1	HKEF	
C#Cc1ccc2c(c1)C1=C(C2=O)[C@@H](c2cc(O)cc(N=[N+]=[N-])c2)Sc2ccccc2N1	1857616941	PCIMXOFNTLQAGA-XMMPIXPASA-N	422.469	6.182	30	1	HKEF	
O=C(O)[C@H]1CCCN(CCC#Cc2cccc(N=Nc3cccc4ccccc34)c2)C1	1857636568	KAZIDTOHSJUEBD-QFIPXVFZSA-N	411.505	5.793	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]2CCC(CO)=CC1	1911586456	FUGMARDYCOVINL-SDZTWWDVSA-N	402.575	5.433	30	1	HKEF	
CCCCCCCCCCCCCCCCCC=C(C)C(=O)N[C@H](C)COC(C)=O	2356557786	BWYMSFLJEASKMU-XMMPIXPASA-N	423.682	7.262	30	1	HKEF	
Cc1cc2nc3c(C#N)c(-c4ccccc4)cc(Nc4ccc(F)cc4)n3c2cc1C	1654901	DSLRJCZNJKKBEK-UHFFFAOYSA-N	406.464	6.526	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccco2)c(Oc2ccc3oc4ccccc4c3c2)n1	72180580	HNUBGOHOCRJQMZ-UHFFFAOYSA-N	413.433	5.600	30	1	HKEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2SCc1ccccc1	253686137	NWMGPUGOYGLKPO-KSPBMBKWSA-N	408.607	5.567	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)c(Cl)c2)N1	587713911	DHXHIARSAVUBAI-MLCYQJTMSA-N	411.677	5.072	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(C(F)(F)F)c1	587891819	PDYIJEWTZGZMMM-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
C=CCOc1ccc(-c2cc(OC)c(-c3ccc(OCC=C)cc3)c(O)c2OC)cc1	1857642929	OCZGNIXSFJPCMA-UHFFFAOYSA-N	418.489	5.873	30	1	HKEF	
C=C(CC[C@@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356484955	NMDBQRLBLJHPJR-UGAHOBSISA-N	414.674	6.527	30	1	HKEF	
C=C(C)[C@@H](O)CCC(C)=CCc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356497452	NYGYGFOLOACYGB-QHCPKHFHSA-N	422.521	5.209	30	1	HKEF	
C=C[C@]1(C)CC[C@H](C(C)=CCCC(C)C)[C@@H]1C=C(C)CCC[C@@H](C)CCCC(C)C	2356569374	LNFAKRZKBWNLDS-WENKOVQDSA-N	414.762	10.166	30	1	HKEF	
FC(F)(F)c1ccccc1[C@H](C#Cc1ccccc1)NCc1ccc2c(c1)OCO2	203471815	DDMFOUGNCXTXRE-NRFANRHFSA-N	409.407	5.317	30	3	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	4789728	AUXHOSNBFNGFED-BQXVGYHGSA-N	402.619	5.459	30	1	HKEF	
C=C(C)/C=C/c1c(O)c2c(c3c(=O)c(-c4ccc(O)cc4)coc13)OC(C)(C)C=C2	14618566	CDVZEGRSSXSTSI-BJMVGYQFSA-N	402.446	5.645	30	1	HKEF	
N#C[C@H](Cc1ccccc1)N(CCC1=CCCCC1)C(c1ccccc1)c1ccccc1	31898068	DSERYKOZATXRRZ-LJAQVGFWSA-N	420.600	7.103	30	1	HKEF	
N#CCCCCCCCCCCCCC/C=C\CCCCCCc1ccc(C=O)[nH]1	49036046	OMUFOUSKDXRYEB-CLFYSBASSA-N	412.662	8.471	30	1	HKEF	
O=C(/C=C/c1ccc(N2CCCCC2)cc1)/C=C/c1ccc(N2CCCCC2)cc1	66251970	QUNCZUKQRDHJJR-JYFOCSDGSA-N	400.566	5.963	30	1	HKEF	
CC(C)(C)c1ccc(OC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	68573510	TWYUKENLUAEHLR-UHFFFAOYSA-N	411.264	5.498	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC	138491494	QCOWNEUAMDSCFW-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC	169622342	OILPRINWWZWKFE-UHFFFAOYSA-N	424.754	9.932	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1	238736559	RONCAXWVTXWPAM-SANMLTNESA-N	408.711	9.294	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(/C)C/C=C\C(C)(C)OC)[C@@H](C)C1=O	238785950	KHLSTGAGUBFXRF-QIKQEPLHSA-N	420.590	5.121	30	1	HKEF	
CCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522188	HUQCVFXBRVDPEB-NDEPHWFRSA-N	412.658	8.381	30	1	HKEF	
COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1OC	587626187	QMRFEOGDJMNUKQ-UHFFFAOYSA-N	414.305	5.761	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1	587906580	LZRCKVLAKYWXLT-UHFFFAOYSA-N	421.283	6.119	30	1	HKEF	
CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@@H](C(C)C)C[C@@]3(C(=O)C(C(=O)C(C)C)=C1O)C2=O	1642676432	FWQWMNGULZUTHN-AXNGDHQNSA-N	400.559	5.227	30	1	HKEF	
C[C@@]1(Cc2cccc(C#N)c2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21	61898754	LKPSRIPMCUPRPL-QHCPKHFHSA-N	406.407	5.697	30	3	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCC[C@](C)(O)CO)C1	12495137	WWGCQHXFACVYPT-LJAUWDMASA-N	416.646	5.706	30	1	HKEF	endogenous,in-man
C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	14720245	ZYOCVAPRXVCQQR-PUTJVUFMSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C\C(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O	38791647	DRNWXIXKGVAGPM-RMJAMEDKSA-N	412.614	5.401	30	1	HKEF	
CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(OCC)c3)ccc21	43574865	JHFMGDBCTFJFDM-UHFFFAOYSA-N	406.570	6.095	30	1	HKEF	
CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1	43620440	LHFJXVHGDFPEOY-UHFFFAOYSA-N	412.486	5.876	30	1	HKEF	investigational
C1#Cc2ccc[n+](c2)CCCCCC[n+]2cccc(c2)C#CCCCCCCCC1	45357588	BPNIOAJIHQBOHE-UHFFFAOYSA-N	400.610	5.360	30	1	HKEF	
CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1	85630114	SHMAYONZZZQIOO-LNYGYFNRSA-N	400.603	7.158	30	1	HKEF	biogenic,in-vitro
CCCCCCCCc1ccc(OCC(=O)c2nc(CC(=O)OCC)cs2)cc1	299832343	UYNBUEWILWDKCF-UHFFFAOYSA-N	417.571	5.413	30	1	HKEF	
C=C[C@H]1OCc2cc3cc(OC)c(O)cc3c(C#C[C@@H](O)/C=C\CCCCCCC)c21	299836601	NQXRXJUTUMEEQI-VPXVCDLISA-N	420.549	5.940	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1O	587792794	CYQBCCVFTGDQLN-YUNKPMOVSA-N	420.322	5.045	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(F)cc1C(F)(F)F	587893140	UQCXJPUIDBGFKA-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
CCN(CC)c1ccc(N=Nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587906611	NRXPPARXFDLZPR-UHFFFAOYSA-N	417.940	7.010	30	1	HKEF	
CSc1ccc(N/C=C2\C(=O)CC(C)(C)C[C@@]23NCCc2ccc(F)c(C)c23)cc1	962372651	HPDOGRVFERXFED-FECOFQHFSA-N	424.585	5.582	30	1	HKEF	
C=C(C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)C(C)C	2356312918	MWHOVZWWDCJZFC-ZDUJNYJPSA-N	414.718	7.881	30	1	HKEF	
C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356417509	CXUORUGFOXGJNY-UCDQJVAXSA-N	400.647	6.569	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C=C(C)C	2356610728	WDKAHRJFGRACDV-JNQJJTOFSA-N	414.586	5.616	30	1	HKEF	
C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@H]1C	2356638746	PEVBPRIVSRIENZ-SYXFFRAASA-N	424.669	7.022	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C	2356743845	HKMNNTWBKGKUAB-YDEJANJOSA-N	410.730	9.674	30	1	HKEF	
CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C	28569380	IZSBINCACOJSPI-UHFFFAOYSA-N	412.449	5.227	30	1	HKEF	
CCCCCCC[C@]1(c2cccc(Cl)c2)NC(=O)N(CCc2ccccc2)C1=O	84704171	CJXZJAQWFWGBOC-XMMPIXPASA-N	412.961	5.690	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(N(C)C)cc1	103920899	ZNTUUKWDEZDUKR-VMIHDLIBSA-N	422.550	5.189	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC[C@@H](CC)C(C)C	230100891	RMDJVOZETBHEAR-IUTQXWPGSA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
CC[C@@H]1S/C(=N/N=C(\C)c2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O	473145895	BSCOAHREYLAFNE-NTMUKNCKSA-N	406.338	5.632	30	1	HKEF	
CCCCCCOc1ccc(Br)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	586980955	BXIFNLOQTMKQNE-UHFFFAOYSA-N	423.314	5.695	30	1	HKEF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	587240593	LDQMLGLOTDHRBD-UHFFFAOYSA-N	418.375	5.173	30	1	HKEF	
C=CCCOc1cc(Br)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587378325	UKXJPHJEDMAJAT-IBGZPJMESA-N	402.288	5.001	30	1	HKEF	
N#CC[C@@]1(c2cc3ccccc3s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587619060	QOKCFTVNQHDYRR-QPPBQGQZSA-N	413.454	5.378	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(Cl)cc1Cl	587877686	FLHFMNWEVXFQQU-UHFFFAOYSA-N	421.538	5.664	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2nc(Cl)ccc2c1	587895101	CIGSIVVLUDFMGL-UHFFFAOYSA-N	421.686	5.045	30	1	HKEF	
C[C@@]1(c2c[nH]c3ccc(Cl)cc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963186067	FYYNNCZGOIDSPP-FTJBHMTQSA-N	411.936	6.208	30	1	HKEF	
CCC1=C(OC)C(CC)(CC)c2oc(-c3csc4ccccc34)cc(=O)c2C1=O	1772576509	CWYISYFROBMRAD-UHFFFAOYSA-N	408.519	6.086	30	1	HKEF	
CCCCC(CCCC)=NNC(=N)C[C@H](O)c1cc2ccccc2c2ccccc12	1772604705	AFBICAMPDMFQSG-VWLOTQADSA-N	403.570	6.720	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3[C@@H]4C=CC(O)=C[C@@H]4CC34CCCC4)s2)s1	2356374494	XRZSJKTVNHDKOE-HFXUHXBXSA-N	420.599	6.855	30	1	HKEF	
CC(C)=CCC(=O)[C@@]1(C)CCC[C@@]1(C)CC(=O)CC(C)=CCC1=CC(=O)C=C(C)C1=O	2356387351	PYQORNOSHCRDAA-RRPNLBNLSA-N	424.581	5.819	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]43C)(C2)[C@H]1OC(=O)C(C)C	2356563318	XPIDVBXWDCTCDE-DKRXLKKDSA-N	402.575	5.306	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	2356564069	SPMYJZJNYRWSFW-QYDDQGQXSA-N	422.697	8.319	30	1	HKEF	
CC(C)=CC(=O)C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356786435	ARJDLUBVKZUQAV-QVENUUJLSA-N	422.653	6.942	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(OCc2cc3ccccc3s2)cc1)C1CCCCC1	13557853	HNRTVMSWWYJMNR-SFFGGSCWSA-N	423.534	6.189	30	1	HKEF	
C#C[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C#C	26189978	KLCLKOLLZKAMSI-SOMXJEHOSA-N	410.642	6.661	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(O[C@H]2CCc3cc(-c4cccs4)ccc32)cc1	40900214	GACFCDNPNJHHBZ-MBSDFSHPSA-N	402.515	6.063	30	1	HKEF	
O=C(Nc1ccc(F)c(Cl)c1)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F	68574860	VQYPRVOVEGYIGR-UHFFFAOYSA-N	413.720	5.771	30	1	HKEF	biogenic
C=C[C@@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCCC(C)C	85771840	BNYPZWFLESHHNE-BIRWUFGNSA-N	412.746	10.397	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3[C@H]1N2C	95574810	NRSCUZWEMZYPRV-DEOSSOPVSA-N	407.558	5.252	30	1	HKEF	
COc1ccc(C(=O)c2ccccc2)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1	96923773	ZWRWCKHSIUQCQR-UHFFFAOYSA-N	422.444	5.124	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)/C=C/C[C@H]1CC=CC(=O)O1	103255898	PIGXNNMTUBQMIK-UDCSUEKTSA-N	402.619	7.411	30	1	HKEF	
CO/N=C(/c1ccc(F)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103276100	VGIZGJIXBRDVOX-OOAXWGSJSA-N	404.363	5.217	30	1	HKEF	
COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1	104046517	RUABTFMYWALPQR-VZFXBBDVSA-N	415.555	5.042	30	1	HKEF	
C/C(=C/CC[C@@H](C)/C=C1\OC(=O)[C@H](C)C1=O)CCCc1coc(Cc2ccoc2)c1	169729473	LNDMURLDCJJLHT-AYVHBNIASA-N	410.510	5.795	30	1	HKEF	
Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccccc2Br)cc1	653692057	RWBVFZNPTPQWIT-ZMOGYAJESA-N	408.274	6.183	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@H](c4ccccc4)C4=CC(=O)CC[C@@]43C)C1=CC=C2c1cccnc1	1772646923	RJUWDMZQCCRHJY-JHVBRXDOSA-N	421.584	6.921	30	1	HKEF	
CSc1ccc(C(=O)/C(=C/c2cccnc2)c2ccc(Cl)c(Cl)c2)cc1	1857557915	DGOVEHNQDREHIK-WOJGMQOQSA-N	400.330	6.534	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12	2356533713	QGLZZXBNAZUHDF-PEQFDBMVSA-N	412.702	7.635	30	1	HKEF	
CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccccc1	2356626893	NRBHIAVGJGXTDR-DNQXCXABSA-N	409.594	6.033	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)Cc1cccc(O)c1	33821377	FUULLJKQLABNSA-YPMWTJJSSA-N	406.610	6.741	30	1	HKEF	in-vitro
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCCC1	45194937	VDXTYYRBWQXILY-UHFFFAOYSA-N	411.505	5.082	30	1	HKEF	
COc1cc(-c2ccc(C(C)(C)C)cc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1	45290669	AOJOORYEHDDWCH-MRXNPFEDSA-N	414.553	5.078	30	1	HKEF	
Cc1ccc(S/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1	64532311	ZUKADOXDYKULIZ-XQNSMLJCSA-N	407.966	6.731	30	1	HKEF	
C[C@H]1C[C@H](Nc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)CC(C)(C)C1	82068817	BGOMHBGCFVIXGU-AVRDEDQJSA-N	412.537	6.434	30	1	HKEF	
CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	169327721	NHQLMOHADVCXBU-NPTSLVBXSA-N	403.353	6.188	30	1	HKEF	
N#CC[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335438	WUMIHKDOHVAXEV-GGAORHGYSA-N	407.828	5.353	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(Br)c2cccnc12	587911297	DBNJQILXIHKWJT-UHFFFAOYSA-N	402.675	5.068	30	1	HKEF	
COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1OC	1857608587	XVUFGPDMXLTAQO-XJLXESQPSA-N	424.482	5.237	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=NN)CC[C@]4(C)[C@H]3CC[C@@]21C	2356549900	INDAZZRSKVYYNR-OTXLFJBLSA-N	400.695	7.422	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@]34C)[C@H]12	2356561074	ORWDIKPREPLUKY-UFMHMSNJSA-N	410.686	7.555	30	1	HKEF	
CC(C)[C@@H](C)[C@H]1O[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356594783	ZPODYVOEXOEZAC-WTYUDUTFSA-N	414.674	6.622	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1O)CC2=O	6186059	JUKXEUCJMRWMTL-UPCLLVRISA-N	408.494	5.601	30	1	HKEF	biogenic
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=O)ccc32)cc1	36310611	SPULLVSMHOMOCO-UHFFFAOYSA-N	405.538	6.005	30	1	HKEF	
COc1ccc([C@@](C#N)(CCCN(C)CCCc2ccc(O)cc2)C(C)C)cc1OC	58592465	YMYZOCBBTKXUKN-AREMUKBSSA-N	424.585	5.172	30	1	HKEF	
CCOP(=O)(OCC)[C@](c1c(C)[nH]c2ccccc12)(C(C#N)C#N)C(F)(F)F	82053264	AGMOJFGBKDEKMB-KRWDZBQOSA-N	413.336	5.163	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)/C=C(\C)C(=O)O	85972846	SJZUAPDAKBPNQS-YXHWOGLFSA-N	408.711	9.331	30	1	HKEF	in-vitro
C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(OCCCC)C1=O	86036677	SNRIAYKUIORQGQ-FFGWGYDLSA-N	400.559	6.150	30	1	HKEF	
C=C[C@@H](C)[C@@H]1C[C@@H](CCCCCOCc2ccc(OC)cc2)O[P@@](=O)(OC)O1	169356176	ISOZFUOBNQPUFC-UKECNAQKSA-N	412.463	5.523	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(C)C	238730622	YDFUIKXPQJHZDQ-AXYOXNHISA-N	412.702	7.945	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C/c1ccc(O)cc1	238781402	KOGAYLRKEMJALJ-BXEWQBESSA-N	414.630	7.986	30	1	HKEF	
C[C@@]12CC[C@@H]3[C@H](C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	253634920	WBRDFWVUFXXXKI-ZGYMVXQNSA-N	419.521	5.385	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3cc(C(F)(F)F)c(C#N)cc13)CC2=O	587464773	YAVGQUOQJDSGJU-FQEVSTJZSA-N	414.383	5.423	30	1	HKEF	
Cc1cc(-c2ccc(C#N)cc2)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1	1857574811	GRJOAOUKNDQSQZ-UHFFFAOYSA-N	403.445	5.731	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]1(C)CC[C@H]1C(=O)C=CC2=CC(=O)CC[C@@]21C	2356466026	OWVDUMPVSFNJOO-ZEKNWTOMSA-N	424.625	6.287	30	1	HKEF	
CCCC(CCC)N1CCc2cn(-c3ccc(C#N)cc3Cl)c3nc(C)cc1c23	13645738	ISFGEJZQCUTQBZ-UHFFFAOYSA-N	406.961	6.190	30	1	HKEF	
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1	40380073	DFKSUOYAFXDDPT-QHCPKHFHSA-N	400.540	5.094	30	1	HKEF	
CCC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC)[C@H]2c1ccc(C(C)(C)C)cc1	95577044	PFFYWZYGIPXODD-GAJHUEQPSA-N	409.570	5.541	30	1	HKEF	
CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)cc1Cl	103171025	UZKHASGTFIAKOX-HKCAPPADSA-N	416.308	5.869	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2coc3ccccc3c2=O)/C1=C(\O)OC(C)C	103997493	HACSNDQGXVDIMC-KWLPWJRRSA-N	421.493	5.189	30	1	HKEF	
CC(/C=C/C(=O)O)=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	145294217	UYRFYSXXHBUZRL-SKIMVBBQSA-N	424.581	5.847	30	1	HKEF	
CCCCCCCCOc1cccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)c1	261132816	LNTLYGWYLAVRON-UHFFFAOYSA-N	405.441	5.655	30	1	HKEF	
N#Cc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2cc1C(F)(F)F	587006443	NPWXUOIOBKNZNV-UHFFFAOYSA-N	405.177	5.136	30	1	HKEF	
Fc1cnc(Cl)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12	587110703	ICTOVMDWTNQGJF-UHFFFAOYSA-N	411.708	5.573	30	1	HKEF	
N#Cc1cc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2cc1C(F)(F)F	587159039	LJPCEAAMDMQZGA-UHFFFAOYSA-N	421.357	5.598	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](C)CC[C@@H]2C(C)(C)S)N1	587845676	RUTDYLMNQBTLEX-NZMVCBSFSA-N	400.401	5.462	30	1	HKEF	
CC(C)Oc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879391	CMKVWXGFONKKGH-UHFFFAOYSA-N	410.728	5.144	30	1	HKEF	
COc1cncc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c12	587965485	UKSUGXLFWONFFI-DEFJSTEDSA-N	423.601	5.903	30	1	HKEF	
Cc1cccc(NC(=O)CNc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1	653919264	JHLHYXFLENSUCD-UHFFFAOYSA-N	418.500	5.646	30	1	HKEF	
CCC(C)(C)[C@@]1(CC#N)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963915709	OUBIJYFENVZFKM-HOYKHHGWSA-N	414.546	5.177	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356389163	KEAZWUZFBSXOMV-WFCVGYBNSA-N	410.686	8.009	30	1	HKEF	
CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356406020	KLUQJMMSZCPRPX-FWCABEFESA-N	414.630	5.747	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC(=O)C3=C4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]32C)NC1	2356466897	WHGOIMQNGLTRNW-PWYOOXKWSA-N	413.646	5.274	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)[C@H](C)CC)[C@@H]1OC(=O)[C@@H](C)CC	2356575178	DTILZURXFHKQKD-FKJBLHKWSA-N	420.590	5.120	30	1	HKEF	
C=C1C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C(=C)[C@H]1O	2356650780	QVMGGORUQUGORU-QIASBMQHSA-N	410.686	7.721	30	1	HKEF	
C=C1[C@H](O)CC[C@]2(C)C3=CC[C@]4(C)C(=CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@H]12	2356801497	ROFASVKEULJYHH-LLASXYSHSA-N	408.670	7.641	30	1	HKEF	
C/C(O)=N\c1cc(C(=O)N(C)Cc2ccccc2)ccc1Sc1ccc(C)cc1	3049147	YVLLDJFDMBEUJY-UHFFFAOYSA-N	404.535	6.026	30	1	HKEF	
COc1ccc(-c2cncc(C#N)c2Nc2cc(Cl)ccc2Cl)cc1OC	40955695	YMHGEQUXPPMXTJ-UHFFFAOYSA-N	400.265	5.688	30	1	HKEF	
Cc1nnc([C@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C	43014194	VKSMLNHYTWNWSP-ZDUSSCGKSA-N	400.313	5.070	30	1	HKEF	
CCCCCCCCCCCC(=O)c1ncc(CCCSCCCN(C)C)o1	73224724	AYJKXBQSDIOYEO-UHFFFAOYSA-N	410.668	6.396	30	1	HKEF	
CCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC)c(OC)c2)cc1OC	101409024	CIAVJAJDENAHCT-MGGXMRIGSA-N	424.493	5.239	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)cc1	103886194	YVILONWXJXALGN-IDSLFWRKSA-N	403.478	5.247	30	1	HKEF	
CCCCCCCCCCCCCCCC/C=C\CC/C=C\CC[C@@H](OC)C(=O)O	136512752	USCVSTUZLRXEMP-SKNYJXHQSA-N	422.694	8.630	30	1	HKEF	
C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C1/C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O	169308279	DQENVRIDXFEYAZ-CTKAUYRWSA-N	404.547	5.300	30	1	HKEF	
CC1=C(C(=O)CC(C)C)O[C@@H](c2c(O)c3c(C)cccc3oc2=O)[C@@H]2[C@@H](C)CC[C@H]12	238741078	UWXRCMAVCNSARG-QVUVVFHOSA-N	410.510	5.430	30	1	HKEF	
CC1(C)CC[C@]2(C)C(=O)C=C3[C@@](C)(CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1	238773839	GPCATANXBCPEGH-GWKPGGNQSA-N	424.713	8.377	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257440780	HYALICAWDSDCPS-HDFBBUFGSA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](Cc3ccccc3)c2)c1	299833131	OJNRPUHXPGCFEB-UHFFFAOYSA-N	416.653	6.898	30	1	HKEF	
N#Cc1cc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2cc1C(F)(F)F	587064076	ABCBEJYBXPOOJM-UHFFFAOYSA-N	417.774	5.946	30	1	HKEF	
N#Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587623046	XKKXJTBYZPEZFV-UHFFFAOYSA-N	405.177	5.364	30	1	HKEF	
CCCCC1CCC([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587731589	INUWUFUVUMGHRE-BFEXKZBDSA-N	421.398	6.228	30	1	HKEF	
Cc1ccc([C@@]2(CCCC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587731641	IWFBVXUCLSUQCE-QVKFZJNVSA-N	401.323	5.368	30	1	HKEF	
COC(=O)c1cccc(COc2ccccc2C#Cc2cc(Cl)ccc2OC)c1	587902533	GYIASJYIVYNKRA-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)ccnc2[nH]1	587964509	AIHIJFUSIHHTON-UONDXLLPSA-N	407.602	6.203	30	1	HKEF	
N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)c(Cl)c3)n2)cc1	1857598349	PPNLMLPMNJKTJA-UHFFFAOYSA-N	423.863	6.076	30	1	HKEF	
COc1ccc2c(O)c([C@H](C)C(C)=CCCC(C)=CC(=O)CC(C)C)c(=O)oc2c1	2356540462	YUOBFBRWMUVHBF-GOSISDBHSA-N	412.526	5.899	30	1	HKEF	
CC(C)=CC(=O)C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356594324	QCFRXSFGCJMQQW-QVENUUJLSA-N	424.669	7.166	30	1	HKEF	
Cc1ccc(Cc2c(-c3ccc(C#N)cc3)nc3ccc(Br)cn23)cc1	61921032	SBDUSDGSPQAZCB-UHFFFAOYSA-N	402.295	5.535	30	3	HKEF	
FC(F)(F)c1ccccc1[C@@H](C#Cc1ccccc1)NCc1ccc2c(c1)OCO2	203471818	DDMFOUGNCXTXRE-OAQYLSRUSA-N	409.407	5.317	30	3	HKEF	
C=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1	13981355	HEPNXVIVFIGYLC-UHFFFAOYSA-N	410.457	5.758	30	1	HKEF	
C=C(C)CCC[C@@]1(C)CCC[C@H]2C1=CC[C@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@@H]1O	27524395	JOYRNJIWPUZFBJ-LAXAASGQSA-N	402.575	5.064	30	1	HKEF	
Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc([C@@H](C)C#N)cc1	29127406	HFNJWNHCEQNJQQ-SFHVURJKSA-N	413.484	5.304	30	1	HKEF	
CCC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@H]2c1ccc(-c2ccccc2)cc1	95578646	SELHMJJKAWZPBV-AVRWGWEMSA-N	415.533	5.521	30	1	HKEF	
COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc2sccc2c1	96176622	FDTAEXLFHFFPBS-FQEVSTJZSA-N	407.491	5.035	30	1	HKEF	
CN1[C@H](c2ccccc2)[C@@H]2CCC[C@H](C2=NOCc2ccccc2)[C@@H]1c1ccccc1	102226599	VMOGHIXUNRFKBX-KECVVUEUSA-N	410.561	6.404	30	1	HKEF	
C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C\C=C\c1cccs1	169338329	NOVVYAANZLQECJ-JGJNBNKASA-N	401.560	6.217	30	1	HKEF	
CCCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O	169621898	SQYBLVIRHDYEKI-HSRFISPZSA-N	420.722	9.786	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@H](OC(=O)CC(C)C)C3	238768703	HEXCJAKURMTJDN-HTENYCCVSA-N	402.575	5.608	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccnc3C#N)cc2)N1	587773341	QSCCVZKOAAOOGB-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(CSc2ncccc2C(=O)O)cc1	587919812	XYDNLNIPWJGZCA-UHFFFAOYSA-N	409.894	5.134	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ncc[nH]c-2n1	587958131	AQNXMSRIFFEIHA-KTKRTIGZSA-N	412.666	8.055	30	1	HKEF	
CCCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1	653813291	GHHISFKAKMTKRD-UHFFFAOYSA-N	410.606	6.558	30	1	HKEF	
C=C(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356524362	BALNAVKTUKBYSD-YEUPTDBPSA-N	424.713	7.967	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]12O[C@@]1(CC=C(C)C)C(=O)c1c(O)cc(O)cc1C2=O	2356611040	HKGKESKEIDMUJE-RPBOFIJWSA-N	410.510	5.424	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O	27627315	ROIZTYQVPMCCRV-AHKSPXFHSA-N	400.603	6.112	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H]1O[C@@H](COP(=O)(O)O)CS1	43504246	LZHKSGZWRUZMON-RBUKOAKNSA-N	410.557	6.035	30	1	HKEF	
C=CC[N+](CC)(CC)CCN(C)C(=O)CCCCCCCCCCCCCCC	96906277	LAUINOZUIXKFGW-UHFFFAOYSA-N	409.723	6.969	30	1	HKEF	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\c1ccc(/N=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1	101479455	SCDLLHGZJNONCR-YKYGQOAYSA-N	404.554	5.882	30	1	HKEF	
N=c1c2c(ncn1/N=C/c1ccc(Cl)cc1)NC1=C(CCCC1)[C@@H]2c1ccccc1	103195039	BWWHPSLYDQQVQN-LJSVVUJMSA-N	415.928	5.284	30	1	HKEF	
C=C[C@@H](C)[C@H]1C[C@@H](CCCCCOCc2ccc(OC)cc2)O[P@@](=O)(OC)O1	169356179	ISOZFUOBNQPUFC-BCGPXRNMSA-N	412.463	5.523	30	1	HKEF	
CCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	299869669	VBRMCRAECYNZCE-SANMLTNESA-N	413.561	6.327	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2cc1Br	586916765	DDIYUMVXLZDELI-YWZLYKJASA-N	423.395	6.552	30	1	HKEF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587068595	BHRPXCXRNAQEBT-ZBFHTNGNSA-N	417.727	6.156	30	1	HKEF	
C=CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587497138	HGEORRWVSRIJGR-OAQYLSRUSA-N	412.913	5.889	30	1	HKEF	
C=CCOc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587501716	JRPAOHOSTGEKFX-NRFANRHFSA-N	413.311	5.599	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1	587571529	LQVYRBAABCZMMY-IGKIAQTJSA-N	419.436	5.634	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OC/C=C(/C)CCC=C(C)C)c1	587902435	URJBHNQVOIGAPQ-ZHZULCJRSA-N	422.952	6.632	30	1	HKEF	
CCN(CCC#N)c1ccc([C@@H]2c3cccc(Br)c3CCN2C)c(C)c1	963282865	ZHPADBRMBVOIAZ-JOCHJYFZSA-N	412.375	5.075	30	1	HKEF	
N#Cc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1	1857772851	OIRGFYRGQOQQBI-UHFFFAOYSA-N	406.533	5.071	30	1	HKEF	
CCCCCCCC(=O)OC[C@@]1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1	34800506	UJBGCVAQDSYQPK-NQDYMZAQSA-N	424.622	5.593	30	1	HKEF	
CCCCC/C=C/CCCCCCCCCCCCCCCCCCCCCC	62234006	SMJMXXKSNDPQLQ-ACCUITESSA-N	406.783	11.335	30	1	HKEF	in-vitro
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccccc2)/C1=C(/O)OCC(C)C	104008061	WMKAFYWMXYHSSC-VHKHDIPQSA-N	415.533	6.088	30	1	HKEF	
CC(C)COc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2	169311872	DMFNHQZHRIAALY-JXMROGBWSA-N	415.533	6.293	30	1	HKEF	
N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1	205091749	QCMCIGZJKCZNEG-UHFFFAOYSA-N	407.502	5.192	30	1	HKEF	
C=C(C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]12	255215445	HHXYJYBYNZMZKX-BNQXFYECSA-N	410.730	9.054	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OCc3cccc(C#N)c3)c1)CC2=O	587467122	CPOKEIFUACUKIU-RUZDIDTESA-N	413.473	5.502	30	1	HKEF	
O=C(c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F	587629572	CFROMOKQFNSSJK-UHFFFAOYSA-N	409.688	6.391	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1	587966508	IPIBKNQGOZNUFZ-VOTSOKGWSA-N	409.205	5.549	30	1	HKEF	
Cc1c([C@@H]2c3ccsc3CCN2Cc2cccn2C)c2ccccn2c1CCC#N	962370555	FTBGTIWERCCANK-VWLOTQADSA-N	414.578	5.252	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2C12CCC(OC1CCCCC1)CC2	963197802	TVDUZTSTHGRNPY-YVVHSEAESA-N	414.593	6.297	30	1	HKEF	
Fc1ccc(NC2=Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857616954	QTARJLCATZAMMG-IBGZPJMESA-N	407.798	5.353	30	1	HKEF	
CC(C)[C@@](C)(O)C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356324928	VCRVBLLMTMHOEY-FRBDFUQRSA-N	408.626	6.574	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)C=Cc1cc(O)cc(O)c1	2356386236	ABJSHYBCYOGNTN-UHFFFAOYSA-N	404.591	7.136	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCCC(C)C)[C@@H]1C=C(C)CC[C@H]1C(=C)C	2356586833	PLCJWBGFRGRJFS-CNTBMXMRSA-N	412.746	10.087	30	1	HKEF	
CC1=C2C(=NC3=C(C(=O)c4ccccc43)[C@@H]2c2ccccc2Cl)N(c2ccccn2)N1	104006884	HQICTVGZYICUKP-OAQYLSRUSA-N	424.891	5.137	30	3	HKEF	
O=C(/C=C1\c2cccc(Cl)c2C(=O)c2cccc(Cl)c21)c1ccc([N+](=O)[O-])cc1	101916575	CUOCNHXQSSXKHJ-LFIBNONCSA-N	424.239	5.761	30	1	HKEF	
CCCCCCCCCCCCCC1=C(O)C(=O)C=C(NCCCCCC)C1=O	103154914	RDUJVLYMCFQMEM-UHFFFAOYSA-N	405.623	6.705	30	1	HKEF	
COc1ccc([C@@H]2CC(=O)C(/C=N/c3ccc(Br)cc3)=C(O)C2)cc1	104703723	FZXVKWSPCVZCCG-OFJBCHTGSA-N	400.272	5.119	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936823	AIPIOTMFPXYEQS-GYZIFHTISA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
C[C@]12CC[C@@H]3[C@H](C=CC4=C(OC(=O)c5ccccc5)C(=O)CC[C@]43C)[C@H]1CCC2=O	253663493	JFHSFIQPXPMSFO-GRKQCONJSA-N	404.506	5.048	30	1	HKEF	
C[C@]1(c2cccc(CCC=O)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328243	BMPGDYCEGWVHGE-WIOPSUGQSA-N	422.427	5.076	30	1	HKEF	
CCCCCCCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587522298	KRGDSUKBKMXKOK-AREMUKBSSA-N	406.566	7.011	30	1	HKEF	
CC(C)(C)C(=O)/C=C(\CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(C)(C)C	587875229	PNASUBZUXFFYHH-SAPNQHFASA-N	422.396	5.633	30	1	HKEF	
Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1	653767888	AQKRWPXBZXWWOA-VULFUBBASA-N	422.315	6.397	30	1	HKEF	
Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccc(F)cc4)cs3)ccc21	1857579090	NIXQEAOXNCIHKO-DHRITJCHSA-N	400.482	6.040	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356589437	XVRFEJATNHSMCK-KSOGJZOHSA-N	414.630	5.459	30	1	HKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356606396	ODFZDCGIBPRSKS-WXDXSDFVSA-N	404.591	5.364	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356774632	AGPAIMHVURAKMU-OYORSITJSA-N	414.674	6.766	30	1	HKEF	
C[C@@H]1CCC[C@H](/N=C(\O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)[C@@H]1C	4671997	BYOGAURDVSULBX-CPUCHLNUSA-N	416.447	5.544	30	1	HKEF	
C=C(C)[C@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@H]1O	14697254	MXGMZMKTWCNKRS-ZHRRBRCNSA-N	406.478	5.087	30	1	HKEF	biogenic
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OCCC#N)CC[C@@]43C)[C@H]1CC/C2=N\OCCC#N	31829775	AGLFPKUPDNYHTN-WRNANMPBSA-N	409.574	5.534	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	40894459	FWBYBHVDDGVPDF-IAFKSKRFSA-N	422.697	8.009	30	1	HKEF	
CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(N=[N+]=[N-])cc1	56727901	NWPHEBPJAQQEFA-CZYKHXBRSA-N	424.932	5.634	30	1	HKEF	
CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c1	72181999	JTSHJAHWPMQQJC-MOPGFXCFSA-N	424.589	5.660	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H]1C/C1=C\CC/C=C\CCCC(=O)O	85643726	GNTJEDVVFIJAMK-ATQIRVMSSA-N	418.706	9.395	30	1	HKEF	
N#Cc1cc(Cl)cc(Oc2c(Cc3ccccc3)c[nH]c(=O)c2Br)c1	140008616	XWHQZDJOVBSUMN-UHFFFAOYSA-N	415.674	5.046	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O	257556110	UOHNARRKDSHFLD-PDYZMBFGSA-N	410.642	6.654	30	1	HKEF	endogenous,in-man
N#Cc1cc(Cl)c2[nH]c(-c3cc(I)ccc3Cl)nc2c1	587183353	UPISCDDTTQHKDX-UHFFFAOYSA-N	414.033	5.013	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O	587400769	OELBGCVBVQCTIL-OFVILXPXSA-N	406.526	5.162	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(-c3ccc(Cl)cc3)c(C=O)c2c1	587907912	XARVYDBDGYKEJA-UHFFFAOYSA-N	420.295	6.363	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(Br)c(Br)cc2[nH]1	587956439	BZJRIJIGCFIJPC-UHFFFAOYSA-N	412.169	5.994	30	1	HKEF	
CCCCCCCC(=O)CC[C@H]1[C@H](CC=CCCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O	2356331990	XXUPXHKCPIKWLR-NEWJYFPISA-N	424.622	5.122	30	1	HKEF	
CC(C)=CCCC(=CCCC(C)=CCCc1ccc2c(c1)C(=O)C(C)=CC2=O)C(=O)O	2356420262	UQVKETMBFLZESD-UHFFFAOYSA-N	420.549	6.428	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)C=CCO	2356518121	GMQZSQMIENYQEB-DOEKTCAHSA-N	410.598	5.751	30	1	HKEF	
C=C(C)C=CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356572364	ZFWLTWOZGSIECZ-XMODXQPJSA-N	422.697	8.153	30	1	HKEF	
CCCCCCCc1nccn1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1	36222215	RXDSHUZDOIJULQ-UHFFFAOYSA-N	419.525	5.395	30	1	HKEF	
CC(C)C/C=C/[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	137636317	PESIZHCXKUGULN-ORZRZLBHSA-N	414.630	5.316	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(Nc2ncnc3ccc(N)cc23)c1	587905513	XLWWLZZXCWUPSF-UHFFFAOYSA-N	400.869	5.017	30	1	HKEF	
N#CC[C@]1(c2cc(Cl)cc(Cl)c2)c2ccsc2CCN1Cc1ccco1	962711690	UOHMMYPFJWVCDG-FQEVSTJZSA-N	403.334	5.863	30	1	HKEF	
O=c1oc2ccccc2cc1-c1csc(N/N=C/c2cc3ccccc3s2)n1	1857590299	VPWVXXOAJAYZRM-SSDVNMTOSA-N	403.488	5.577	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356337952	IZEARVDHWBTRLQ-JOVQAONJSA-N	414.674	6.814	30	1	HKEF	
C=C(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356405817	FMTNXOIHNICEJZ-NWCVUAARSA-N	424.669	6.900	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=CC(C)=CCO	2356465292	NBWFMUXMPATXOY-DOEKTCAHSA-N	410.598	5.751	30	1	HKEF	
C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C1CCCC1	2356475933	VXRPJKGIDFYDRR-WVZWYIRJSA-N	412.658	6.666	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356565779	KULGJNLEWICRST-ZYMZAJNFSA-N	406.654	7.849	30	1	HKEF	
CCCCCC1(OC(=O)[C@]23O[C@]2(CC=C(C)C)C(=O)c2ccccc2C3=O)CCCC1	2356668595	VEYGIBPWFPPESO-FTJBHMTQSA-N	424.537	5.366	30	1	HKEF	
CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(OCC(=O)O)c1	3924967	ANQKJBMYDIXLBL-MDWZMJQESA-N	422.521	5.689	30	1	HKEF	investigational
Cn1cncc1[C@H](OCc1ccc(C#N)cc1CCC(C)(C)C)c1ccc(C#N)cc1	13554101	HPTPUWFOBXCUAN-RUZDIDTESA-N	412.537	5.448	30	1	HKEF	
C/C(CCCCCC/N=C\N1CCC(C(c2ccccc2)c2ccccc2)CC1)=N\O	28005625	YXVLSWZNPIIZNR-XWFWGDPBSA-N	419.613	6.359	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(Br)cc2)nc1N	33529765	RAQKWKYAZGAKAI-UHFFFAOYSA-N	419.109	5.939	30	1	HKEF	
C/C(=N\O)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1	45336622	NPJGMZVFAWIAGD-RASIFHRJSA-N	414.421	5.848	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC/C2=N\O	59082950	VBVHRCGLZZGHLT-BNZQIVHVSA-N	423.553	5.711	30	1	HKEF	
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCNC2CC2)C[C@H]1O	89469947	FLEHQRTTWKDNGI-VQBKLOBISA-N	413.646	5.296	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2cccnc2)/C1=C(/O)OC(C)C	103995519	IJDDNWKMMXKMAG-CIEWARILSA-N	402.494	5.235	30	1	HKEF	
CCOC(=O)[C@H](/C=N/c1ccc(C(C)C)cc1)c1ccc(OCc2ccccc2)cc1	169724990	TUXDUNOGNUPZFN-SECKTWPTSA-N	415.533	6.438	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	257532929	RMKUNHROPPZENV-VKMYXSIFSA-N	408.626	6.718	30	1	HKEF	endogenous,in-man
C=CCc1c(/C=C/[C@@H]2C(C)=CCCC2(C)C)nc2cccc3c2c1-c1ccccc1C3=O	587206506	NJKXBRKRZMOFBP-GQRCBVMOSA-N	419.568	7.570	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1	587231431	WWWUBDPGCLKRAP-UHFFFAOYSA-N	409.371	5.007	30	1	HKEF	
N#CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510020	VRHRJXQUPJRFFQ-OAQYLSRUSA-N	403.375	5.498	30	1	HKEF	
O=C(C#C[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587522512	IKGFISKMXCUYGS-NDEPHWFRSA-N	406.481	5.312	30	1	HKEF	
O=C(c1c(-c2cccs2)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)C(F)(F)F	587633331	AFADBCCMSSGEBC-UHFFFAOYSA-N	413.289	6.051	30	1	HKEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)C	587795661	SBJGJRGWOIOYHP-JLCFBVMHSA-N	418.350	5.728	30	1	HKEF	
CCCCCCC[C@H](C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)SC	587841598	RNTWFHPHKMIETM-KYJSFNMBSA-N	416.444	6.646	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2cccc(Cl)c2)n1	587903074	WAPOCXJICMIQRM-UHFFFAOYSA-N	421.283	6.119	30	1	HKEF	
CCCCCCC[C@@H]1C[C@@]2(C=C(C)[C@@H]1C(=O)OCC)NCCc1c2sc(C)c1C	963011199	OKRZURDTJSGRMY-JLRUASKGSA-N	417.659	6.212	30	1	HKEF	
C/C(=N\N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccn1	1772614068	BCXBPHIXAFEQGH-DDUHHROPSA-N	404.926	5.579	30	1	HKEF	
CC(C)=CCC(=O)[C@]1(C)CCC[C@@]1(C)CC(=O)CC(C)=CCC1=CC(=O)C=C(C)C1=O	2356387352	PYQORNOSHCRDAA-SVBPBHIXSA-N	424.581	5.819	30	1	HKEF	
CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356548930	KRYJYWWCGAVDMO-CCAWDYDNSA-N	408.670	7.929	30	1	HKEF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@@]32C)[C@@]1(C)CC=O	13374637	XQCDLUKPQQDOBO-AHFUOAOSSA-N	412.702	8.377	30	1	HKEF	biogenic
CCCCCCC[C@@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC	14294552	XDMWRCXTGNEYCP-VWLOTQADSA-N	411.630	6.588	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2oc(-c3ccc(O)cc3O)cc(=O)c2c1O	33832197	BEKAYYCNIPENDS-OAHLLOKOSA-N	422.477	5.374	30	1	HKEF	biogenic,in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(-c2ccccc2)c1	95577435	KSSJCZRUIAQQBT-HSZRJFAPSA-N	401.506	5.131	30	1	HKEF	
C=CCOc1ccc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1CC=C	962692415	BENRQFKLVFQSGI-CJFMBICVSA-N	409.570	5.572	30	1	HKEF	
CC(=O)[C@@H]1CCc2ccccc2[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963202026	HIAVAUVLFWVREZ-VCTRFXNDSA-N	406.529	5.205	30	1	HKEF	
CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1	1772574350	AJVDONLNCLCPPX-YACCPEJUSA-N	404.491	5.483	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)cc1OC	1857652829	OBXOASUQTOMKOE-NXGXIAAHSA-N	413.311	5.686	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	2356565776	KULGJNLEWICRST-TUGOVKRQSA-N	406.654	7.849	30	1	HKEF	
CC(C)=N[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H](N(C)C)C4(C)C)C=C3CC[C@@]12C	2356566816	VOCCEXYYFSFZJI-SJWZTOJTSA-N	424.717	7.311	30	1	HKEF	
O=C1C=C(c2ccc(Br)c3ccccc23)C[C@@H](c2ccc3c(c2)OCO3)C1	36389339	ZUZQHHZDESIJMJ-OAHLLOKOSA-N	421.290	5.861	30	3	HKEF	
COc1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	4015862	JWTYSLHPBJLQQM-ZJSXRUAMSA-N	408.457	6.035	30	1	HKEF	biogenic
O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1	13557718	AHNRLWWYFYDZRQ-IPACTHBOSA-N	418.493	5.522	30	1	HKEF	
Cc1cc(C(F)(F)F)nc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn12	28948261	PXXDDMJKRDUMGZ-UHFFFAOYSA-N	420.316	5.767	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@H]1CC[C@@H](COP(=O)(O)O)C1	43504356	FBFXHUQKYQJPBJ-LZTDBUPCSA-N	416.583	7.550	30	1	HKEF	
CCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2nncs2)c1	66157569	GYVFEDUVBKRIIL-UHFFFAOYSA-N	409.621	5.802	30	1	HKEF	
COc1ccc(C(=NNc2ccc(Br)cc2)c2ccc(OC)cc2)cc1	68581833	LCYNWNGSCSRUFI-UHFFFAOYSA-N	411.299	5.331	30	1	HKEF	biogenic
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2ccc(O)cc2)cc1	73199152	LPEZPAGTVYNNBE-LPTHAUBOSA-N	416.473	5.485	30	1	HKEF	
C/C(O)=N\c1ccc(-c2nnc3ccc(-c4cccc(OC(F)(F)F)c4)cn23)cc1	82082406	URITVBZZAVYERE-UHFFFAOYSA-N	412.371	5.570	30	1	HKEF	
CCCCCCCCCCCCCCC[S@](=O)C1=CC(=O)c2ccccc2C1=O	95588831	OCXKMZFUMUXSPO-GDLZYMKVSA-N	416.627	6.789	30	1	HKEF	
C=C(Cc1c[nH]c2ccccc12)Nc1ccc(OCCCCCCC(=O)NO)cc1	101063986	GJRCVGXQGFKECJ-UHFFFAOYSA-N	407.514	5.171	30	1	HKEF	
COc1ccccc1/N=C(S)\N=N/c1c(O)[nH]c2ccc(Br)cc12	102471915	TZTQLJNHTPYKHM-MRCUWXFGSA-N	405.277	5.346	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C	215400631	XBAJVKOPLNBYMB-FQIKLQBFSA-N	416.646	5.540	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257532926	RMKUNHROPPZENV-FJMNVBDPSA-N	408.626	6.718	30	1	HKEF	endogenous,in-man
C[C@@H](c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccccc1C(F)(F)F	587096776	BFXMVFRQMTVVGL-MRVPVSSYSA-N	409.280	5.783	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1Br	587901252	XPUHIUPEWVOZDN-UHFFFAOYSA-N	400.497	5.273	30	1	HKEF	
Cc1cc2c(cc1F)[C@](c1ccc(C#N)cc1)(c1cccc(Br)c1)NCC2	962142018	CZTSTFMQOMVZIO-QHCPKHFHSA-N	421.313	5.206	30	1	HKEF	
CCOP(=O)(Cc1ccc(/N=C/c2cc3cc(C)ccc3nc2O)cc1)OCC	1857655444	WPTIZRUBSKUNKN-OEAKJJBVSA-N	412.426	5.766	30	1	HKEF	
O=C(O)[C@@H]1CCCN(CC#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)C1	1857752505	QNHCYIIODUCINC-XMMPIXPASA-N	423.556	5.211	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]1(C)C(=O)C(CC=C(C)C)=C2O[C@@H](C)CC(O)=C2C1=O	2356361059	UCPJRAZQSDHPEC-SIBVEZHUSA-N	412.570	6.459	30	1	HKEF	
C=C(C)C(C)(C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356464793	CGUJNZGCCXPWEZ-XZNFPBLRSA-N	412.702	7.945	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C[C@@H](O)CC[C@]34C)[C@@H]2C1	2356486677	AAKOISDNEXEACD-WIUOCOCBSA-N	412.658	6.712	30	1	HKEF	
C[C@@H]1CC(=O)C[C@@]2(C)[C@@H]3CC=C4C5=C(CCC(C)(C)C5=O)CC[C@@]4(C)[C@]3(C)CC[C@H]12	2356756841	VBSWOTVEHPSJFE-UFUZNGCTSA-N	408.626	6.840	30	1	HKEF	
N#Cc1ccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1	605485	VXGPTRVARWWDQI-NSOVKSMOSA-N	408.545	5.370	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1ncn(-c3ccc(F)cc3)c1N2	5503621	YXHIWUDDHCFYPI-CYAFDCGGSA-N	419.544	5.470	30	1	HKEF	
C[C@@H]1CC[C@@H](C)N1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72181552	MTXKLRLUDRBGDG-UFFQQSBUSA-N	401.466	5.782	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1	85967052	JBDGMANPHCRIOU-MHZLTWQESA-N	422.738	9.684	30	1	HKEF	biogenic,in-vitro
COc1c2c(c(Br)c3occc13)O/C(=C\c1ccc(Cl)cc1)C2=O	169354119	BJZZGYNARYZJHI-WQLSENKSSA-N	405.631	5.474	30	1	HKEF	
CCCCCCC/C=C\CCC/C=C/CCC[C@@H](O)CCCCCCCCCC	220566120	OPWUCEKCDAHVRN-XVNDEJTASA-N	406.739	9.692	30	1	HKEF	
CCC(C)(C)COCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	238745080	HMMGIQJKGBDROU-JRZBRKEGSA-N	414.630	6.156	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255209863	FSEFAXVBEFFTJL-LMAYJXSQSA-N	412.702	7.801	30	1	HKEF	
C[C@]12CCC(=O)C=C1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348914	FJLQENWBQFLZJV-VJTSUQJLSA-N	406.453	5.109	30	1	HKEF	
CCCCCCCCc1c(C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1	587366082	QVHGOKGGNGKZMY-UHFFFAOYSA-N	401.550	7.868	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587733576	OTCPTYHACMDRPN-WIEQDCTASA-N	401.323	5.224	30	1	HKEF	
CCCn1c(C)cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587752093	QEZZPYIBMUHMQA-LRTDBIEQSA-N	418.354	5.108	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(Cl)c1Cl	587900244	MZNVOYQWCPRJCM-UHFFFAOYSA-N	405.506	5.400	30	1	HKEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1	587965597	NSJNPICUSGAKFF-HJWRWDBZSA-N	409.205	5.549	30	1	HKEF	
COc1ccc([C@H](C#N)[C@]2(C)NCCc3cc(-c4ccccc4)ccc32)c(Cl)c1	962668684	NVKQXYPTLAHBAT-UKILVPOCSA-N	402.925	5.684	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)OCCc1ccc(O)c(O)c1	1857639036	FQTYNWBLQDUSGW-UHFFFAOYSA-N	422.606	7.275	30	1	HKEF	
CCCCCCCCCC(=O)OCC=C(C)C(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@@]1(C)O	2356566148	WMOKHWUQKBOOIB-PXDATVDWSA-N	420.590	5.108	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@H]4[C@H]5C(=CC[C@@H]3[C@H]12)[C@@H](OC)O[C@@]5(OC)C[C@H]4C	2356618548	YYCGJHMXNRCONF-AIXWWGNXSA-N	414.630	6.349	30	1	HKEF	
Cc1cc2ccc([C@@](C)(C#N)Cc3cccc(C=Cc4ccccc4)c3)cc2nc1O	2356742476	XUEYYIWONVBVKB-MUUNZHRXSA-N	404.513	6.443	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O	2356799913	PKYJPPOQFRPJQK-NQXMHKHSSA-N	410.686	7.721	30	1	HKEF	
N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3cccc(Cl)c3)c2n1	40953791	IFEOEIUGSUDPPW-UHFFFAOYSA-N	407.304	5.443	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1Cc1c(C)ccc2c1C(=O)C=CC2=O	140938391	LNAHMPDYISECPW-CYDBCKOSSA-N	420.549	5.425	30	1	HKEF	
CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@@H]2/C(N)=N/O)cc1	141891598	GPRPTXOCOSUDRD-JOCHJYFZSA-N	401.595	5.501	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@H]3CC[C@]21C)(CC)CC	194986755	MDBZWIFPZRFQAJ-DNRSQYFGSA-N	406.642	6.175	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(S)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253636916	WSRREXJMEDWIHM-VEWWAGGTSA-N	403.632	5.307	30	1	HKEF	
C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C	255264350	SEXOMBPXHYAKHY-NSROEKOJSA-N	410.730	9.364	30	1	HKEF	
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(O)cc1	299821490	FOVLZGUYOFEILT-KDGYCNJKSA-N	415.618	7.000	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)O2	587409124	GRTKBQFVVIOJHN-JOCHJYFZSA-N	408.910	5.267	30	1	HKEF	
Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3	587532660	RKYJMBKMKDYJPX-VWLOTQADSA-N	416.546	5.809	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)n1ncc2ccc(Cl)cc2c1=O	587651501	ALDLPFMBVJOZNG-UHFFFAOYSA-N	419.009	7.171	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587817259	AYKGUUKMPGHKBU-JKSBSHDWSA-N	412.431	7.330	30	1	HKEF	
CCCCCCCCCCCCC[C@@]1(CCC)N[C@H](C(=O)O)Cc2cc(F)ccc21	962901969	UUTWUFHWLVGFMH-AZGAKELHSA-N	419.625	7.121	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\[C@@H](C)Cc3ccc4c(c3)OCO4)C2=O)c1OC	1857635230	HWXAUDFIIRMZCP-ZZLQUSKGSA-N	420.505	5.374	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(CO)=CC[C@@H]2[C@H]1C=CC=CC=CC(=O)O	2356497083	YSJJFYALBLUMAV-FDRQWWHQSA-N	412.570	5.080	30	1	HKEF	
C=C(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356530565	FSEFAXVBEFFTJL-IUMWASOSSA-N	412.702	7.801	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]21	2356609272	UCFODWZMIGVIHI-ZAACNKJCSA-N	412.702	7.635	30	1	HKEF	
CC(=Nc1cccc2ccccc12)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356834076	JZBQFBYZHDTOHB-UHFFFAOYSA-N	404.469	5.990	30	1	HKEF	
CC1(C)CC(=O)C(/C=N/c2ccc(/N=C/C3=C(O)CC(C)(C)CC3=O)c(O)c2)=C(O)C1	5175548	KROLANUYCVWKHZ-AAGZUKFUSA-N	424.497	5.199	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O)C(C)C	40938532	OIBDKISTMGYAJC-MBOCNQOASA-N	414.674	6.526	30	1	HKEF	
Cc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)s1	64746676	WFACDMIHMZUOBR-UDWIEESQSA-N	419.398	7.521	30	1	HKEF	
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1C	73294743	BCKFZUOXTURQGD-UHFFFAOYSA-N	408.479	5.673	30	1	HKEF	
C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C	85918068	ZYOCVAPRXVCQQR-AMKVNFJBSA-N	424.713	8.233	30	1	HKEF	in-man
C=C(CCC1=C(C)CCCC1(C)C)[C@H](O)CC/C(C)=C/CCC1=CC(=O)O[C@@H]1O	85998104	JXCLIVLCZCUOJG-GIOBQVNRSA-N	402.575	5.519	30	1	HKEF	
C=C(CCC1=C(C)CCCC1(C)C)[C@H](O)CC/C(C)=C/CCC1=CC(=O)O[C@H]1O	85998106	JXCLIVLCZCUOJG-CTNGCFFVSA-N	402.575	5.519	30	1	HKEF	
N#Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1	198404951	AJINFWMJEQOQHE-UHFFFAOYSA-N	404.395	5.799	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	255202708	CMQUSRGUOMCHOZ-FEXVKWHASA-N	412.702	7.945	30	1	HKEF	
CN(C)c1ccc(N=Nc2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)cc1	587196408	URHSNJIANREORA-UHFFFAOYSA-N	400.873	6.236	30	1	HKEF	
N#Cc1ncccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587589361	UZNMOEQCNCVRRF-ZEQKJWHPSA-N	420.424	5.029	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(C=O)cc2OC)cc1	587906156	SGFWRBDWVMOVJS-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
N#Cc1c(-c2ccccc2)[nH]c2nnc(-c3cccc(Cl)c3)c-2c1-c1ccccc1	1772641307	PGOKCBLTAMDEAS-UHFFFAOYSA-N	406.876	6.436	30	1	HKEF	
Cc1cc(-c2ccc(C#N)c(F)c2)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1	1857572707	UFFYEGDUCRGYIN-UHFFFAOYSA-N	421.435	5.870	30	1	HKEF	
COc1ccccc1-c1cc(COc2ccc(C(=O)/C=C/c3ccccc3)cc2)on1	1857582861	REEYDNDTZJDPLA-LFIBNONCSA-N	411.457	5.825	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#CC=CCCCCCCC=CBr)O1	2356467714	ATHZZRJFORDQAQ-WOJBJXKFSA-N	411.380	5.686	30	1	HKEF	
Cc1ccccc1CN1C(=O)CSc2ccc(/C(O)=N/[C@@H]3CCCC[C@H]3C)cc21	3638382	QFZQTIJDWXBSEN-YLJYHZDGSA-N	408.567	5.517	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(CC[C@@]3(C)CCn4cnc5ncnc(c54)N3O)[C@H](C)CC[C@@]12C	3941005	YUVFIHRLMIHDBO-BBDZFPCASA-N	423.605	5.763	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2c(C(=O)O)cc3ccccc32)cc1	14191526	JTBOONMBNMSTCO-UHFFFAOYSA-N	421.537	5.891	30	1	HKEF	
N#Cc1c(NC(=O)c2ccc(Cl)s2)sc2c1CCN(Cc1ccccc1)C2	19942274	CMBUAGVBRQUCCT-UHFFFAOYSA-N	413.955	5.145	30	1	HKEF	
CCOC(=O)c1c(C)noc1/C(C)=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	33682330	FDIMLUSOYRGCLU-PGGKNCGUSA-N	423.313	5.033	30	1	HKEF	
O=C(C[n+]1ccn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(F)cc1	96910402	GZBUSXGTOZBNBO-UHFFFAOYSA-N	411.456	5.259	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#C/C=C/CCCCCC/C=C\Br)O1	137095635	ATHZZRJFORDQAQ-FXBCZMGQSA-N	411.380	5.686	30	1	HKEF	
CCCCCCCCCCCCNC[C@@H](O)COc1cc(=O)oc2ccccc12	299866497	VYIPSIYJCNWHGK-HXUWFJFHSA-N	403.563	5.043	30	1	HKEF	
N#CC[C@@]1(c2ccc3ncccc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350812	YDBZDJJSGDXBFE-RSXGOPAZSA-N	424.431	5.248	30	1	HKEF	
N#CC[C@]1(c2ccccc2OC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3	587505669	MIQUUMHABJDTPY-OAQYLSRUSA-N	401.384	5.238	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc(Cl)c2Cl)N1	587696599	PYJCKALNRFPRFJ-XLFHBGCDSA-N	414.105	5.196	30	1	HKEF	
CCn1c(-c2ccccc2)c([C@]2(CC#N)NCCc3c(C)ccnc32)c2ccccc21	963084602	FMJOLLWWWNSIQZ-MHZLTWQESA-N	406.533	5.335	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OCCCC)C1=O	1772648462	XDSRFCZUAMKHLK-CMEURUHUSA-N	400.559	5.840	30	1	HKEF	
S=C(CN1CCCCC1)N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21	1857767995	FUQYMJMPQIUNGJ-XTCLZLMSSA-N	421.610	5.432	30	1	HKEF	
CCCCCCCCCCc1c(C)nc(C)c(CCCCCCCCCC)c1C	1911578498	HCOKKNKDXQDFNB-UHFFFAOYSA-N	401.723	9.373	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)C[C@@H](O)CC(C)(C)O	2356599008	JVBPQHSRTHJMLM-QVJNIVMYSA-N	416.646	5.705	30	1	HKEF	
COC(=O)CCC[C@@H]1C[C@@H]1[C@H](C)C=CC=C(C)CCC[C@H](C)CC#CBr	2356648823	QKSQHUJBUPFKLU-DXBBTUNJSA-N	423.435	6.657	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)=CC)C(=O)OC)[C@H]2CC[C@H]1C3	2356653272	HXFYEHBYHKANLS-DEUWXWQDSA-N	414.586	5.618	30	1	HKEF	
CCCCCCCCCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21	2356824374	AMDCDLUBVJQWME-UHFFFAOYSA-N	409.638	7.146	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@H]1Cc1cnn(-c3ccccc3)c1N2	5883702	WYALBWDKZKSLPP-FKWSDLRSSA-N	417.553	5.217	30	1	HKEF	
O=C1C[C@@](CC2CCCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1	6580325	OVKRRWCHHSRVPR-VWLOTQADSA-N	408.563	6.502	30	1	HKEF	
C=C1CC[C@H](O)C(F)(F)/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	38791672	AIWQAWSDAARVAO-KIPRZFIRSA-N	420.628	7.864	30	1	HKEF	
Cc1ncc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1	44280620	MKMMEIWOWMMZFC-UHFFFAOYSA-N	417.231	5.094	30	1	HKEF	
CC(C)c1ccc2c(c1)/C(=N/OCc1ccccc1)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O	64559265	MDEWDSMNUSWUQG-FOOCURJHSA-N	419.565	6.283	30	1	HKEF	
COc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1	73240238	AKAXISJQRDWLFH-QRVIBDJDSA-N	409.898	6.197	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)/C=C(\C)C(=O)O	85972844	SJZUAPDAKBPNQS-KMZHMHEASA-N	408.711	9.331	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1	169336654	UWNYFRSCIYWSBJ-UHFFFAOYSA-N	418.662	8.504	30	1	HKEF	
CC(C)C(C)(C)C#C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255261869	QYNJFMAOIGSDFO-OCFIBWRFSA-N	410.686	7.248	30	1	HKEF	
CCCCCCCCCc1[nH]c2cc(F)ccc2c1C(=O)N[C@H]1CCCCC1=O	587635972	VPMUZTNJRVLHRS-IBGZPJMESA-N	400.538	5.842	30	1	HKEF	
Cc1ccc(C[C@H](c2nc3ccccc3[nH]2)c2nc(-c3ccc(C#N)cc3)cs2)cc1	587921514	AXOLYDHFXGZELS-OAQYLSRUSA-N	420.541	6.241	30	1	HKEF	
O=C(/C=C/C=C/c1ccncc1)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	1857596487	ONDCLJLOTIRSMR-ZPUQHVIOSA-N	423.299	6.093	30	1	HKEF	
CCCCCCCCC[C@H](C)[C@H]1OCc2c(/C=C/C(C)=O)nc(C)c(O)c2CO1	1857655366	AXNZJCUMZUESBY-MWVLCFBMSA-N	403.563	5.848	30	1	HKEF	
Cc1oc2ccc(OCc3cccc(Cl)c3)cc2c1/C(O)=N/Cc1ccccc1	3048361	UWAOASPZJNQSBF-UHFFFAOYSA-N	405.881	6.478	30	1	HKEF	
CCCCC[C@@]1(c2ccccc2)CC(=O)C(Sc2ccccc2C(C)C)=C(O)O1	5973373	KRZNFWJIBYLXLE-VWLOTQADSA-N	410.579	7.094	30	1	HKEF	
CCCCCCCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	68600872	XRCUIQVCDMPDSH-UHFFFAOYSA-N	403.544	5.313	30	1	HKEF	biogenic
CCCCCCCCCCCCCC(=O)Nc1ccc([C@H](O)P(=O)(O)O)cc1	72105521	DBSHFRDFLFUONB-OAQYLSRUSA-N	413.495	5.495	30	1	HKEF	
N#C[C@@H](c1cc(F)ccc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73406590	QMWSXDHPWGITFD-IBGZPJMESA-N	421.834	5.032	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	85831544	SMZYJVMNHONWKX-UHFFFAOYSA-N	408.711	9.137	30	1	HKEF	endogenous,in-man
CC(C)CC[C@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]3[C@@H]1C	95595962	WWYHRXFSXFZAEV-DNMNOQSCSA-N	412.614	5.680	30	1	HKEF	
S=C(N/N=C/c1ccc(Oc2ccc3ccccc3c2)cc1)NC1CCCCC1	96922608	WRAWVWUCAMXRMF-KOEQRZSOSA-N	403.551	5.763	30	1	HKEF	
C=C1CC(=C)[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	150325505	AZNYOYSCSXVRJD-YBEZROAXSA-N	412.658	6.900	30	1	HKEF	
C=C(C)CC[C@@H]1[C@H](C(=C)CC/C=C/C(=O)NCc2ccc(O)c(OC)c2)CC1(C)C	169700547	DZGJGFLRZPMFPG-PCBIHFGQSA-N	411.586	5.928	30	1	HKEF	
C/C(=C\CC[C@@](C)(O)CCCc1ccoc1)CCC[C@H](C)/C=C1\OC(=O)[C@@H](C)C1=O	169723336	MGLGLKGUAHMDTB-VVUBQVTBSA-N	416.558	5.532	30	1	HKEF	
C=C(C)CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1OC	238736917	SGLHGLMFLIPION-DEOSSOPVSA-N	422.521	5.830	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc2c1	587113258	UTHRZLFZFZCDFL-UHFFFAOYSA-N	417.188	5.431	30	1	HKEF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cc2F)c1	587143477	UVCRMBDBOXOESE-UHFFFAOYSA-N	412.251	6.223	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1O	587795694	IXDISXRGQKWAFV-ODXCJYRJSA-N	420.322	5.045	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC	587802233	QIANBKSBMJTMJD-ASSNKEHSSA-N	404.323	5.339	30	1	HKEF	
CSc1ccc(N/C=C2/C(=O)CC(C)(C)C[C@@]23NCCc2ccc(F)c(C)c23)cc1	962372661	HPDOGRVFERXFED-POWJVNAZSA-N	424.585	5.582	30	1	HKEF	
N#CCCCC[C@@]1(c2ccc(C(F)(F)F)cc2)c2c(F)cccc2C[C@H]2CCCN21	963103259	KWKQCMTYVRGOEK-NFBKMPQASA-N	416.462	6.193	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2c(F)cccc21	1772580597	QVDIGZPVFCLLFU-UHFFFAOYSA-N	402.554	5.480	30	1	HKEF	
Cc1ccccc1-c1cc(C)c(N=c2ccnc(Nc3ccc(C#N)cc3)[nH]2)c(C)c1	1857750259	CCCFPQTVEOSXNO-UHFFFAOYSA-N	405.505	5.850	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(O)[C@@H]3CC[C@]12C)C(C)C	2356796757	NMVQMQPYIXUDDH-NPRSZIPDSA-N	400.647	6.280	30	1	HKEF	
CCCc1sc(N/N=C\c2ccccn2)nc1-c1ccc(Br)cc1	13151735	AWUBMIIAJHGFQS-MTJSOVHGSA-N	401.333	5.366	30	1	HKEF	
CCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCC	13862202	DJZYNWPPCYQNDL-UHFFFAOYSA-N	402.281	5.954	30	1	HKEF	
C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C(C)(C)CCCCC#N	33969604	WZQHSBKOWZOASP-QLZKPENWSA-N	414.634	6.159	30	1	HKEF	in-vitro
CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)N1	43574878	UJIOPOQTZVLCQG-CVDCTZTESA-N	420.619	5.156	30	1	HKEF	
Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C	49089474	IVHBUIFRGPJMGU-MMMRZKAQSA-N	400.931	5.548	30	1	HKEF	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@H]5CC[C@]43C)[C@H]2C1	59588111	PFOJFEVLTKXQKE-MJAWJLAASA-N	424.625	6.294	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1	72106584	CGGKWNOKEKEFAA-XMMPIXPASA-N	417.017	5.609	30	1	HKEF	
CCCCCCC[n+]1c(/C=C/c2ccc(N(CC)CC)cc2)sc2ccccc21	82152446	IOXMXZPZHGZVSI-UHFFFAOYSA-N	407.647	7.176	30	1	HKEF	
CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)O[C@@H]1CCOC1	84731493	FQRSOEWJEMJQMU-LJQANCHMSA-N	405.601	5.475	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3cccc4ccccc34)C2=C(O)C1	103889834	INVRZKNXBZQAAJ-HSZRJFAPSA-N	405.497	6.618	30	1	HKEF	
O=C(/C=C/c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)Nc1ccc(F)cc1	587166932	KIUXAZSWAPRHKH-AATRIKPKSA-N	417.284	5.392	30	1	HKEF	
Cc1ccc([C@@]2(CCCC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587331722	BUBGOYVTIMCORR-AZGAKELHSA-N	415.464	5.788	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(O)c(OC)c(Br)c2ccccc12	587910159	MGGKFJSNCPBTJD-UHFFFAOYSA-N	417.686	5.378	30	1	HKEF	
N#Cc1cccc(C[C@H]2CCC[C@@]3(C2)c2ccsc2CCN3Cc2ccco2)c1	962705013	FCSVYUYORGWAIK-CJFMBICVSA-N	402.563	5.899	30	1	HKEF	
N#CCCCC[C@]1(c2ccc(C(F)(F)F)cc2)c2c(F)cccc2C[C@@H]2CCCN21	963103264	KWKQCMTYVRGOEK-REWPJTCUSA-N	416.462	6.193	30	1	HKEF	
N#CCCC[C@@]1(c2cccc(Br)c2)NCCc2c(Cl)cc(Cl)cc21	963114202	XOSRYKWGRSSISW-IBGZPJMESA-N	424.169	5.839	30	1	HKEF	
C[C@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356343335	MHAIQEGJDLCDNU-ZJPULFILSA-N	416.646	5.539	30	1	HKEF	
CCCCCCC=CCCCCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O	2356546640	ORWVNZHLYFZXBY-ICDZXHCJSA-N	402.619	6.794	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@]12C	2356611448	XJIWHEYJSIWXQF-OGBYTVIASA-N	410.730	9.819	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@]2(C)[C@H](Cc3cc(C(=O)O)ccc3O)C(=C)CC[C@@H]21	2356638893	VTVMRXMYDVQASV-MDVLPONGSA-N	410.598	7.158	30	1	HKEF	
COc1ccc([C@@H]2CC(=O)C(c3cccc(Cl)c3)=CN2Cc2ccccc2)cc1	199716548	VILDATSWCSXBJI-DEOSSOPVSA-N	403.909	5.906	30	3	HKEF	
CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)CO)cc1	43422732	BACXRFPTXYECKW-KBDUWVRBSA-N	420.590	5.286	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)O	59299116	SEVRYJMBCDYSHN-VWLOTQADSA-N	412.699	8.424	30	1	HKEF	in-vitro
O=C(/C(=C\c1ccc(Cl)cc1)SCc1ccc(F)cc1)c1ccc(Cl)cc1	64516274	YIGMQRBRRPIFMU-FYJGNVAPSA-N	417.332	7.290	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccccc2F)c(Oc2ccc3ccccc3c2)n1	72101899	UEVOTSMRYQJRPX-UHFFFAOYSA-N	401.441	5.400	30	1	HKEF	
CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)OC1CCOCC1	84587303	BZIZJJOFFGWCRC-UHFFFAOYSA-N	419.628	5.865	30	1	HKEF	
CSc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cccnc2)cc1	103931050	QPVQGUISXBCBPS-OAQYLSRUSA-N	405.523	5.900	30	1	HKEF	
CCCCCCCCCCC[C@]1(CC(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	587400199	PCWRUWMEZYVRAU-XMMPIXPASA-N	403.563	5.765	30	1	HKEF	
Cc1ccc([C@@]2(CCCC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587736264	ZPUUAPRWUOUGQW-QVKFZJNVSA-N	401.323	5.368	30	1	HKEF	
CC(C)(C)c1ccc(Nc2ncccc2-c2nc(-c3ccc(C#N)cc3)cs2)cc1	587921707	TTXYQPHKYRHWBE-UHFFFAOYSA-N	410.546	6.785	30	1	HKEF	
C=C[C@@H](C)[C@H](CC)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512781	DPYKOZVWDOMMAH-OYIHUDEFSA-N	412.702	7.801	30	1	HKEF	
C=C(C(=O)O)[C@H]1CC[C@@H](CCCC(C)=CCCC(C)=CCCC(C)=CCO)CO1	2356665364	DDMJOFRBTNPRLF-DNQXCXABSA-N	404.591	5.984	30	1	HKEF	
C=C(C)C(C)(C)C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356770256	DVYXTXNYAJSGGQ-DJQGZLNPSA-N	408.670	7.168	30	1	HKEF	
CC(=CCC[C@@](C)(O)CCCc1ccoc1)CCC[C@@H](C)C=C1OC(O)=C(C)C1=O	2356791077	GJRJTHHASXUCLL-KBMIEXCESA-N	416.558	6.159	30	1	HKEF	
CCCCCCCC[C@@H](C)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1	14978542	YDRMRYPPHSNJNC-CQIJWSFUSA-N	415.665	8.882	30	1	HKEF	
C=C1C[C@H](CCCCCCCCCCc2cc3c(ccc4ccc(=O)oc43)o2)OC1=O	28754999	MWFDHTSNUIZNTO-FQEVSTJZSA-N	422.521	6.464	30	1	HKEF	
CCCCCCCCCC(=O)OC[C@@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800440	PKDPPGRNXLDXPE-TYYSXUNWSA-N	424.622	5.593	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNC(=O)C(=O)CCCCCC	43307956	FKUCCJPITQBLQW-YPKPFQOOSA-N	407.683	7.680	30	1	HKEF	
CN(C)CCCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n12	72107076	JZKVXPLQCQMKHT-UHFFFAOYSA-N	403.917	5.043	30	1	HKEF	
[N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1N=[N+]=[N-]	84714003	AIAQDSCJIHWTKR-UHFFFAOYSA-N	414.429	5.819	30	1	HKEF	
C[C@H](C[S@@](=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1	95579645	HDPLJSPCIXKOET-JSJNEVADSA-N	413.542	6.207	30	1	HKEF	
C=C1CC/C=C(\C)CC[C@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12	238733853	TVJNNVZCBNICJU-FVRUKNHYSA-N	402.531	5.387	30	1	HKEF	
O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1ccc(Br)cc1O	1772608583	KLEKOPMRYHQCNB-GQCTYLIASA-N	421.088	5.295	30	1	HKEF	
Cc1cc(-c2cccc(F)c2)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1	1857748141	IFXOKMOGQXWOAG-UHFFFAOYSA-N	409.468	5.680	30	1	HKEF	
C=CC[C@H](C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1	1857754597	LOSGDPAQADCXFX-KRWDZBQOSA-N	408.494	5.439	30	1	HKEF	
N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(CN2CCCCC2)cc1	1857762718	DFMCFJUTCGNAEN-LHLOQNFPSA-N	415.324	5.154	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCCC[C@H](OC)C(=O)O	2356615982	OMVQTFKWIOCMJQ-SANMLTNESA-N	424.710	8.854	30	1	HKEF	
C=CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@H]12	2356657310	AZZVQRJUIXNDDK-RDXISXOFSA-N	424.669	7.532	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356791161	GLWGACKMAHGDHI-PTIIPIIBSA-N	414.630	5.315	30	1	HKEF	
CC(C)(C)C(C)(C)C/N=C/N1c2ccccc2-n2cccc2[C@@H]1c1cccc(F)c1	206054075	CZDILQHWKKBCQT-USMPFQSLSA-N	403.545	6.626	30	3	HKEF	
CC(C)N(CCOc1cccc(N/C(=N/c2ccccc2)c2ccccc2)c1)C(C)C	1853298	JKMZPXFSVPHSSQ-UHFFFAOYSA-N	415.581	6.375	30	1	HKEF	
O=C1C[C@@](COc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1	28476044	OWHXKGZOMNZRDE-XMMPIXPASA-N	404.487	5.470	30	1	HKEF	
CCCCCCCCCCCCCC[P@](=O)(O)C[C@H](CC(=O)O)C[N+](C)(C)C	43356632	BHJOYFXNSXEEEI-OAQYLSRUSA-O	420.595	5.755	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(C)cc3)ccc21	64541081	KGOKUWMVDMLYIS-UHFFFAOYSA-N	404.642	7.819	30	1	HKEF	
CCCCCCC[C@@H](C/C=C/CCC(=O)NCc1ccc(C(F)(F)F)cc1)OC	98085268	ZDKMNAFGJQEZFU-OEAKIKGJSA-N	413.524	6.424	30	1	HKEF	
CCCCCCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)NCCO	231934774	VSXMETRRPGNXGU-OEOXXNNKSA-N	403.651	6.801	30	1	HKEF	
C=CCCCC[N@+]1(C)[C@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	261083595	CCXOXKSAHHQWSK-DHKSYCEHSA-N	413.629	6.630	30	1	HKEF	
CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(C)C)CC2	299859882	ILZBOJFOQFRAQP-UHFFFAOYSA-N	419.617	5.808	30	1	HKEF	
Cc1nc(Cl)c(C#N)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328370	JXMBNGITJCNUJE-OFNKIYASSA-N	422.843	5.034	30	1	HKEF	
CC(C)SCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895675	FKZYRJDMOWYJIA-UHFFFAOYSA-N	406.378	5.345	30	1	HKEF	
O=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	653884588	CXYFPWNKXDCDRW-PFONDFGASA-N	401.416	5.626	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(/N=N/c2c(O)cccc2O)cc1	1857616104	WMTGTCQZDIAWEF-VQUZYXENSA-N	413.260	6.716	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356331906	VKIRCURQURVPKO-USYMKAFESA-N	416.646	5.539	30	1	HKEF	
C[C@@H](C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)(C)O	2356525581	UDQKCPDBYOLCPB-VVQBKAKSSA-N	408.626	6.574	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2C[C@@H](OC(=O)CC(C)C)[C@H]1C3	2356681267	OGSQHOGHSZZONZ-AGWALDLTSA-N	416.602	5.696	30	1	HKEF	
COc1ccccc1-c1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	13859728	GOGTUDROFNQCLP-UHFFFAOYSA-N	400.481	6.821	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CC#CC(C)(C)O)CC4)=CC[C@@H]23)CCC[C@@H]1O	40899198	SKFCUUNKVXPPDI-YOZLNSFBSA-N	406.610	6.021	30	1	HKEF	
CCCCCCCCCC[C@@H](O)CCCCCNc1ccc(C(=O)OCC)cc1	43598722	PUABBBQICFSTIM-XMMPIXPASA-N	405.623	6.727	30	1	HKEF	
Ic1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1	84710157	OCMSAIFSDNIFEL-UHFFFAOYSA-N	411.312	5.537	30	1	HKEF	
O=C1/C(=C/c2cc3c(ccc4ccccc43)nc2Cl)CCc2c1[nH]c1ccccc21	103299644	RVEXQGIOASJRML-DTQAZKPQSA-N	408.888	6.735	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccc(C(C)(C)C)cc1	104080594	PXDVEILJSJZAHS-HFEWCJDKSA-N	409.526	5.518	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@H]1[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	169338832	HUUQWXSFHOENTK-AGDSKMOUSA-N	403.353	6.044	30	1	HKEF	
CCCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370325	POYSCMLGQBFZGD-WZKQXZRJSA-N	416.602	5.508	30	1	HKEF	
CCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@H](C)CCCC	169622721	HNCDSCRIMDABKU-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
CS/C(CC(=O)c1ccc(Br)cc1)=N\c1nc2ccccc2s1	169729463	FIWPDBNESLJNKC-SILNSSARSA-N	405.342	5.725	30	1	HKEF	
COc1cc(N)c(Cl)cc1/C(CCC1CCN(CC2CCCCC2)CC1)=N/O	299855053	AXHPQZJBCUOUAV-NJNXFGOHSA-N	407.986	5.182	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(I)cc3)c(C#N)c2c1	587640455	DNNOWKQYZXYJLM-LBPRGKRZSA-N	400.263	5.825	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2nnn(C3CCCCC3)c2c(F)c1F	587917313	FZJAUXVMAPKMHV-UHFFFAOYSA-N	401.844	5.277	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1[C@@H](COc1cc(F)cc(F)c1)N=O	587945825	RHWWTFXLWCWZFM-IBGZPJMESA-N	400.381	5.048	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(C#Cc2ccccc2)cc1	963193140	KUPDIGTWWSDHMQ-IOWSJCHKSA-N	424.547	6.299	30	1	HKEF	
C[C@@H](CC[C@@H](C)CC(C)(C)C)[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198706	ADBLTWOPLUEDTA-SDDHZKHCSA-N	402.626	7.339	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)O	2356390663	CAALPBCGPHIIHA-UHFFFAOYSA-N	422.738	10.010	30	1	HKEF	
C=C1CCCC(C)(C)[C@@]1(O)CCC(C)=CCCC(C)=CCCC1=CC(=O)O[C@@H]1O	2356443429	LQWPUSJIVMTIIO-UKILVPOCSA-N	402.575	5.519	30	1	HKEF	
C=C[C@](C)(O)C[C@@H](C=C(C)C[C@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356673300	FRODFPSMCRXVNY-VXNXHJTFSA-N	406.563	5.206	30	1	HKEF	
C=C1C[C@H](O)[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	40374296	YTGAZPZBULSIMK-PEJFXWBPSA-N	416.646	5.705	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C	66079273	ZYAWSDGOPQRREN-BWMIPAFUSA-N	424.713	8.399	30	1	HKEF	in-vitro
CCOP(=O)(OCC)[C@@](c1c(C)[nH]c2ccccc12)(C(C#N)C#N)C(F)(F)F	82053262	AGMOJFGBKDEKMB-QGZVFWFLSA-N	413.336	5.163	30	1	HKEF	
CCCCCCCCCCn1cc(-c2nc3ccccc3cc2CCCCC)nn1	95585985	WTJPKSWNCBVJLU-UHFFFAOYSA-N	406.618	7.367	30	1	HKEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2	103993630	UYPIKQDHVARCLL-ZEZKVYLTSA-N	411.498	5.203	30	1	HKEF	
C=C(C)[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	118937011	ZTJFINKUHDHOSM-BGDBIVFESA-N	410.686	7.721	30	1	HKEF	endogenous,in-man
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](C=O)[C@]12O	210345145	XZVFKHAABZAWQF-MQZNPFGKSA-N	418.662	5.618	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C	257468397	KVMYKLHJBYIOKD-YKQYKTMFSA-N	412.658	6.542	30	1	HKEF	endogenous,in-man
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12	587056225	KVCZOYFNHYUJFV-UHFFFAOYSA-N	419.655	5.629	30	1	HKEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587189956	GXJNLSZPTXGXOE-VIFPVBQESA-N	410.193	5.356	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccc(CC#N)s1)(c1ccccc1F)CC2=O	587465402	DCPPBRHWXVUEQW-DEOSSOPVSA-N	421.493	5.520	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587821369	UJYYDAQPXLTKQG-VGSWGCGISA-N	412.431	7.475	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCC(=O)NCCCO	1857630127	BGSMYQXGSBZQKC-AVTNJXGRSA-N	401.591	5.174	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356420248	UHHQPKKABSPLSY-AWMIHCDOSA-N	424.625	5.833	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O	2356590512	QMSKBZUESOBMOM-UHFFFAOYSA-N	418.618	7.298	30	1	HKEF	
C=C(C(=O)O)[C@H]1CC[C@H](CCCC(C)=CCCC(C)=CCCC(C)=CCO)CO1	2356665363	DDMJOFRBTNPRLF-BJKOFHAPSA-N	404.591	5.984	30	1	HKEF	
COC(=O)CCC(=O)/C=C/CCCCCCCCCCCCCc1ccccc1	14619977	RAVXGBSLXSQVCX-HEHNFIMWSA-N	400.603	6.989	30	1	HKEF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CCCCCCC2=O)C(C)(C)CCC1	27900549	BXWSUJFQCSGVBS-OESRMWGBSA-N	420.637	7.937	30	1	HKEF	
Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc([C@H](C)C#N)cc1	29127407	HFNJWNHCEQNJQQ-GOSISDBHSA-N	413.484	5.304	30	1	HKEF	
Clc1ccc2c(c1)OC[C@H](n1ccnc1)/C2=N\OCc1ccc(Cl)c(Cl)c1	35001177	NPGHQVGPAVRKLX-AOVJEQHFSA-N	422.699	5.398	30	1	HKEF	
O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CC[C@@H]2CCCC[C@@H]2C1	72182808	HNTBRFOFTJPWTI-TXULPVFVSA-N	420.340	5.829	30	1	HKEF	
CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1	96910652	ZTZNOTVKPYWWLN-KISZYUCXSA-N	421.305	5.316	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccc(Br)cc3)cc2=O)C(CC)(CC)C1=O	101996708	RWMLDDRCWPXXIQ-UHFFFAOYSA-N	417.299	5.389	30	1	HKEF	
Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C#N)cc(C(F)(F)F)c3)cc2)ccn1	103283611	ZNLZIRXYPHVJII-OAHLLOKOSA-N	409.411	5.690	30	1	HKEF	
Fc1cc(C(F)(F)F)c2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2c1	587126749	GEYNTFPFGQJTFM-UHFFFAOYSA-N	404.245	5.163	30	1	HKEF	
N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3c(C(=O)O)cccc23)cc1	587637366	HLYCGLFOBJHNOI-UHFFFAOYSA-N	406.363	6.091	30	1	HKEF	
CCCCCCCCCCCCn1cnc2c3ccccc3c3c(c21)CCC(C)(C)O3	1857771244	OELDOOUGHFOMEZ-UHFFFAOYSA-N	420.641	8.214	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@H](C)CCCCC(C)C)C(=O)[C@@H](C)CC1	2356451504	IBDKIMFTQKVVHK-TWZJLLKVSA-N	404.723	9.157	30	1	HKEF	
CC(=O)OC=C[C@@](C=O)(CCC=C(C)CC[C@@H]1C(C)=CCCC1(C)C)OC(C)=O	2356569204	SDLYAELWRGGZKJ-ISKFKSNPSA-N	404.547	5.453	30	1	HKEF	
Cc1cccc(N/C(S)=N/c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1	13673589	IBFABHGKFYTKND-UHFFFAOYSA-N	405.552	5.587	30	1	HKEF	
CCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21	43023852	RJXJBDKYMWQPJK-UHFFFAOYSA-N	402.579	5.248	30	1	HKEF	
CC(=O)c1ccc(-c2cc(-c3cnn(CC#N)c3-c3cc(C)cc(O)c3)ccn2)cc1	45290414	SUXCGECAKGWSGO-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2Cc3ccccc3C2)cc1C	72102686	KIOTWJRQIJPHJG-LVWGJNHUSA-N	405.523	5.364	30	1	HKEF	
CCCCCCCCCCCCn1cc(COc2ccc(Cl)cc2OC)nn1	84602309	KFGZJWAAZVOHHH-UHFFFAOYSA-N	407.986	6.440	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCCCCCCCCc1cc[nH]c1C=O	86001419	UPBUBFBSVVKBHN-BQYQJAHWSA-N	415.706	9.358	30	1	HKEF	
CCCCCCCCNC(=O)OC[C@H](COC)OC(=O)NCCCCCCCC	95554178	VMVPSAHSESRTIT-FQEVSTJZSA-N	416.603	5.175	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936822	AIPIOTMFPXYEQS-CYGWOAEFSA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
CCCN(C)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1	254091778	FXHALLFKKHHPNQ-XUTJKUGGSA-N	404.982	5.455	30	1	HKEF	in-vitro
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@]43C)[C@@H]12	255272698	VCSUEBHOPYPRPB-YCDODCFSSA-N	424.713	7.945	30	1	HKEF	
CCCCCCCCn1c2c(c3cc(-c4ccnc(F)c4)ccc31)CN(C(N)=O)CC2	299867501	YDRADNTVBCLDGO-UHFFFAOYSA-N	422.548	5.640	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2c1	587116479	YQZFRJRUXJPSHF-UHFFFAOYSA-N	400.257	5.350	30	1	HKEF	
N#CCC[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328912	KSIGFARJIIEIBL-VWNXMTODSA-N	421.855	5.743	30	1	HKEF	
O=C[C@@]1(c2ccc3ccccc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350500	DVJLBGKFLORAPE-RSXGOPAZSA-N	412.416	5.138	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587406873	WPNGHVGPTRCLSM-QFIPXVFZSA-N	401.635	7.782	30	1	HKEF	
CCCCC1CCC([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587730009	FBVFZMYTXMRFNN-BZOVPHAHSA-N	421.398	6.228	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587772476	NZEKMFMZPHLHTQ-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
N#Cc1ccc(-c2cc(C3(CNc4cccc(OC(F)(F)F)c4)CC3)ccn2)cc1	1857587946	CYIXCDKMUJFNEJ-UHFFFAOYSA-N	409.411	5.663	30	1	HKEF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C	13760834	YHRPUKXSQIQDPC-QARGTITOSA-N	418.621	6.017	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C3/C[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@H](C)CC[C@@]12C	40786512	DQENVRIDXFEYAZ-SGNOFQNKSA-N	404.547	5.300	30	1	HKEF	
COC(=O)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	40891610	SPYDBHQUKUZVQJ-OLKXYZNSSA-N	410.598	5.912	30	1	HKEF	
CCCCCCCCCCCCCC1=NC[C@H](c2ccc(Cl)cc2)CC(=O)O1	44307537	LYIGKFOYYHTYHF-OAQYLSRUSA-N	406.010	7.470	30	1	HKEF	
CCC[C@@H]1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1	49054434	QXZFJKVKRATIPW-GOSISDBHSA-N	417.456	5.192	30	1	HKEF	
Cc1ccc(/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c(Oc2ccc(F)c(F)c2)n1	72102352	JDTRHWMXDQLTPK-DZGCQCFKSA-N	403.473	5.401	30	1	HKEF	
C(=N/c1ccccc1)\c1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12	96929938	DGPUYKBCLMMZKI-AFUMVMLFSA-N	424.485	5.604	30	1	HKEF	
C[C@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C	136704372	MBWGRAHRCWMYAX-QKWOBGJZSA-N	424.713	8.233	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	255215450	HHXYJYBYNZMZKX-FYKDWAQQSA-N	410.730	9.054	30	1	HKEF	
Cc1ccc([C@]2(CCCC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587331726	BUBGOYVTIMCORR-RSXGOPAZSA-N	415.464	5.788	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587771588	MOYZEQHUFRZYKQ-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1Cl	653827945	UZIZUSSLYDVMOR-UHFFFAOYSA-N	416.912	6.403	30	1	HKEF	
C[C@@H]1C[C@H]2C3=CC=C(c4cncc(C(F)F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	1772587460	FOAYLVYKWKLLQD-BPUUSNEVSA-N	409.520	6.711	30	1	HKEF	
C=C([C@@H]1C[C@H](CC)C(C)(C)O1)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@@H]5O[C@H]5CC[C@]4(C)[C@H]3CC[C@@]21C	2356379709	GBGGWNUFVGIUCL-REVAWPDTSA-N	424.669	7.093	30	1	HKEF	
CC[C@H](C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	2356462730	CERBNCOOEAIBFQ-KUWRYKAQSA-N	410.686	7.248	30	1	HKEF	
C=C[C@H](CO)CC[C@@H]1[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@H]2C(C)(C)CCC[C@]21C	2356476282	GVLOROQHCGSUDI-FDGCDDQTSA-N	406.607	5.043	30	1	HKEF	
COc1ccc(-c2c(-c3ccc(C#N)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1	61949475	MYUQJRYXBZZKFU-UHFFFAOYSA-N	413.429	5.024	30	3	HKEF	
O=C(/C=C/c1ccccc1)S[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	39233091	ZUYBATHPTZTUAR-MBNRZODZSA-N	403.334	5.904	30	1	HKEF	
CCCCCCCCCCCCCCCCCCNc1nc(NC)nc(NC)n1	43356643	HYDFCEWVJXEPAU-UHFFFAOYSA-N	406.663	6.628	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O)C[C@H]1O	58651357	LWQQLNNNIPYSNX-NYZFJOPYSA-N	412.614	5.091	30	1	HKEF	
CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cc(-c3ccccc3)cs2)c1	96901605	MRIBKYPLCHHHKJ-WGOQTCKBSA-N	416.506	5.224	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccccc3C(F)(F)F)cc2=O)C(CC)(CC)C1=O	101603448	JKXIMTYLDXYPCE-UHFFFAOYSA-N	406.400	5.645	30	1	HKEF	
CN(C)/C=N\c1ccc(OCCCCCCOc2ccc(/N=C\N(C)C)cc2)cc1	101772802	XNGRNGZXMSBJTO-DQIQZUARSA-N	410.562	5.148	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccsc2)/C1=C(\O)OC(C)C	103875498	RKPKTXJONDJIPT-AWZMUKDTSA-N	413.564	5.963	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)[C@@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	238734361	RCFOMLRYMGHTOF-GGPVEJSDSA-N	400.559	5.081	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]23[C@@H](O)CC[C@@H](C)[C@]2(C)CC[C@@H](C)[C@H]3[C@H]1c1c[nH]c2ccccc12	238750197	PCTLYBSZNQCIJC-RMFMANMUSA-N	405.626	7.067	30	1	HKEF	
CCCCCCCCCCC(=O)OC(C)(C)[C@@]12CC[C@H]3CCC[C@@](C)(O1)[C@@]3(C)C2	238768543	SDPBMBYYMRFAKJ-DMKHAHDWSA-N	406.651	7.357	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257687581	YMZUQFXEXDFOJX-OPCYDHTCSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
C=CCc1cccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12	587000814	RKLVUEROTMAOKF-UHFFFAOYSA-N	419.326	5.728	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)n(CCc3ccccc3)c1C)O2	587390045	OYUVCFAZJKWUHH-SANMLTNESA-N	413.521	5.013	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1CC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2	587477387	CCPWQDPZDTXBKI-JIPXPUAJSA-N	414.630	7.770	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)CCC=C(C)C	653739717	ATBNNDKXSDQLLW-NYDUFTCHSA-N	410.579	6.715	30	1	HKEF	
C=C(C=C[C@@H](CC)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356446571	NNNKVIHXBGJMHK-JPSQBLPNSA-N	408.670	7.929	30	1	HKEF	
C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356589438	XVRFEJATNHSMCK-LVPQHTMDSA-N	414.630	5.459	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O	603647	IMVVTJRFNWPNCQ-UZUQRXQVSA-N	408.494	5.601	30	1	HKEF	biogenic
CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc(C)cc2C)C(=O)C1	34803582	KUZUOWYBBGAXHW-QXMHVHEDSA-N	424.673	8.434	30	1	HKEF	
N#Cc1cnc2cnc(NCc3ccccn3)cc2c1Nc1ccc(F)c(Cl)c1	36177425	SPESZCBBGDUXEY-UHFFFAOYSA-N	404.836	5.045	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)N1	38153058	VHTVISLJQSODQM-VWNXMTODSA-N	404.664	6.208	30	1	HKEF	
CCCCCCCCCCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=N\NC(=N)N	43641106	PLLJUDNZHBLCKG-DWHJVOFRSA-N	402.671	6.743	30	1	HKEF	
C=C(C)[C@H]1CC(=O)C(C)=C2[C@@H](C(=O)OCC)O[C@@H](c3cccc(Cl)c3Cl)[C@@H]21	49033857	AHKJINZMZVYNAU-PTLICHBZSA-N	409.309	5.094	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@@H]4C=c5ccccc5=C[C@H]43)s2)s1	85592360	LWMDMGHSLOAGKX-CEMLEFRQSA-N	414.595	5.338	30	1	HKEF	biogenic,in-vitro
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3c(Cl)cccc32)C(=O)C1	169720936	OEFAZBASSZQRPR-SFHVURJKSA-N	400.902	5.034	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3=O	257556111	UOHNARRKDSHFLD-PQPSYPHXSA-N	410.642	6.654	30	1	HKEF	endogenous,in-man
FC(F)(F)c1ccc(CO/N=C2/C(c3c[nH]c4ccccc34)=Nc3ccccc32)cc1	299860748	JUDUAAIBWNOTIY-JJKYIXSRSA-N	419.406	6.242	30	1	HKEF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587073666	JFLLWUZCOFKWQF-UHFFFAOYSA-N	411.814	6.749	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(COc2ccccc2/C=C/C(=O)O)c1	587904675	UHPLIZOKGGCRAV-SDNWHVSQSA-N	418.876	5.425	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)NC(=O)OCc2ccccc2)cc1	587906131	RUHQSTFTXWZXMG-GOSISDBHSA-N	419.908	5.736	30	1	HKEF	
C=C(C)[C@@H]1CC=C2CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]21	1772578890	WYNFYRLSVJBZKS-PDLLVWRBSA-N	424.625	6.007	30	1	HKEF	
CC(Nc1ccccc1Oc1cccc(F)c1)=C1C(=O)CC(c2ccccc2)CC1=O	1857577597	TVSGAGXOFUNANH-UHFFFAOYSA-N	415.464	6.020	30	1	HKEF	
Cc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2-c2ccccc2)cc1	1857637064	YQDALAKUDWUSLU-SHHOIMCASA-N	404.543	6.027	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)C1=O	2356577650	LHXQBDMMENBRBK-XVTZYZHSSA-N	408.582	5.629	30	1	HKEF	
CCCCCCC=CCCCCC[C@@H](CC(=O)O)CC1(c2ccccc2)CCCC1	2356766575	OTBMLOFKTFBJOH-VWLOTQADSA-N	412.658	8.457	30	1	HKEF	
Cc1cc(Br)cn2c(Cc3cccc(F)c3)c(-c3ccc(C#N)cc3)nc12	95571464	UIVGMLODHBIOBF-UHFFFAOYSA-N	420.285	5.674	30	3	HKEF	
CC[C@@H](C)N(/C(O)=N/S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C)[C@H](C)CC	13747444	KBGUQZQTWFNGBK-IAGOWNOFSA-N	412.596	5.370	30	1	HKEF	
CCN1C2=CC=C(Cl)C[C@H]2C(=O)C2=C1C[C@@H](c1ccc(C(F)(F)F)cc1)CC2=O	27086439	HRYLXMPQJRQJAL-CZUORRHYSA-N	421.846	5.337	30	1	HKEF	
CC1(C)OC[C@H](/N=C(\S)Nc2ccccc2Br)[C@H](c2ccccc2)O1	28377194	QHNRMRSOMSLRKT-IRXDYDNUSA-N	421.360	5.040	30	1	HKEF	
Cc1nc(N/N=C/C2=C(Cl)c3ccccc3CC2)sc1/N=N/c1ccccc1	28712306	NNOFLVXBQKNSFR-VKDWVBNMSA-N	407.930	6.861	30	1	HKEF	
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(C(=O)OC(C)(C)C)c2)n1	29125349	RBKUXWNUYGJMQF-UHFFFAOYSA-N	400.400	5.017	30	1	HKEF	
N#Cc1cnc2ccc(CCc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1	40585063	JNYUZBIDWMZOBL-UHFFFAOYSA-N	401.872	6.428	30	1	HKEF	
CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21	72106372	LTDTZMJWUVQVQX-UHFFFAOYSA-N	409.570	6.733	30	1	HKEF	
CCCCCC[C@@H]1CC[C@@H]2CC3=C(CCC[C@H]4CCNC(N)=N4)C(=O)C[C@@]31C2(C)C	85549653	WLDMEKAHOYZAFN-CWAZBZNHSA-N	413.650	5.516	30	1	HKEF	biogenic,in-vitro
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@H]([C@@H](C)CCCNC4CC4)CC[C@@H]23)C[C@H]1O	89469943	FLEHQRTTWKDNGI-ARDULCBOSA-N	413.646	5.296	30	1	HKEF	
C=C(C)[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	153334112	TZBRTFZJHPIVQV-IAGOMVBCSA-N	414.674	6.670	30	1	HKEF	
CCCCCC[C@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	169373390	KIFOOZXIDKFEPQ-KLJBQFIKSA-N	416.602	5.242	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	238734187	OEOLDTQRMYBAKN-TXLJJDLMSA-N	414.630	5.459	30	1	HKEF	
CCCn1c(C)cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587752325	RBQPELRGMKHZAD-ASSNKEHSSA-N	418.354	5.108	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cccc(F)c2)cc1	587896288	PJPINCSRVACULY-UHFFFAOYSA-N	412.291	5.510	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c2sc(Cl)nc12	587921109	SQPDSWLDXPNLDS-UHFFFAOYSA-N	413.123	5.774	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(O)cc1Br	963198925	BFJMSEBUTLMKNB-XZOQPEGZSA-N	419.322	5.367	30	1	HKEF	
CCCCCCC=CCCCC[C@@H](CCN)[C@@H](CCc1ccccc1)CC(=O)O	2356304458	JUYQJHAZODLQQW-DQEYMECFSA-N	401.635	6.762	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=CC(C)=CCO	2356465294	NBWFMUXMPATXOY-WYMJOSIYSA-N	410.598	5.751	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356603593	GDTCMKSKBJMNJH-ZOILLRCGSA-N	414.674	6.814	30	1	HKEF	
C=C[C@@](C)(C=C[C@@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)C	2356745591	LRCNPQXZCZKGDI-XZWHSSHBSA-N	410.730	10.317	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cccc(C)c1[N+](=O)[O-]	43692961	RHNJCZVCYKTOCZ-ZHACJKMWSA-N	416.606	7.879	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3cccc(C(F)(F)F)c3)cc2=O)C(CC)(CC)C1=O	101610205	HHNIBFLFRFSXJP-UHFFFAOYSA-N	406.400	5.645	30	1	HKEF	
CCCCCCCCCCNc1cncc(Oc2cccc(Nc3ccccc3)c2)n1	104932018	VSHOBDIWGLWFLG-UHFFFAOYSA-N	418.585	7.565	30	1	HKEF	
C=C(C)[C@H](O)CC[C@@]1(C)C=Cc2c(cc(/C=C/c3ccccc3)c(C(=O)O)c2O)O1	238784803	QZXIGSCOPYCLDI-NKOIWJIPSA-N	406.478	5.142	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CC	255203701	CSTHWUUMHMZMTM-IOXAMYTBSA-N	412.702	7.945	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	257449463	IVVQZKHUQOPDBT-WWYKOLDJSA-N	410.642	6.510	30	1	HKEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc(/C=C/NC(=O)OCc2ccccc2)cc1	587906076	QUJJRZJUULQGKB-FOCLMDBBSA-N	417.892	5.646	30	1	HKEF	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2F)cc1	653705283	DSTBKIIZCPNNOY-CVKSISIWSA-N	401.441	5.238	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-c2ccccc2)cc1	963191671	HFLRDCCRKLMSFE-VMPREFPWSA-N	400.525	6.566	30	1	HKEF	
Clc1ccccc1CO/N=C/c1c(-c2ccc3ccccc3c2)nc2occn12	1857551369	YMGMDVWDFAETAA-AFUMVMLFSA-N	401.853	5.952	30	1	HKEF	
N#Cc1cc([N+](=O)[O-])ccc1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1857627989	VPJYGRSUVOGBHR-UHFFFAOYSA-N	412.443	6.526	30	1	HKEF	
CC(=O)OC=CC(=COC(C)=O)CCC[C@H](C=O)CCC=C(C)CCC=C(C)C	2356508222	DCQMGZPVUPLZDY-HSZRJFAPSA-N	404.547	5.969	30	1	HKEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356628855	IGBSLGDQPHOZBX-DEEDENQXSA-N	412.614	5.634	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C=CC(=O)C[C@@H]1C[C@H]3O	12495598	VJGNBLOGSXHTLR-FJRVRIDVSA-N	416.646	5.394	30	1	HKEF	endogenous,in-man
O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3cccnc3)c21	26577519	SGJWQZBJMZSHGT-UHFFFAOYSA-N	407.425	5.191	30	1	HKEF	
C[C@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2cc(Cl)ccc2Cl)CC(C)(C)C1	72141255	BITWJWVGLSZDIK-DZGCQCFKSA-N	422.356	6.121	30	1	HKEF	
O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1	96272580	ZGERKAMDOWOUTN-ITYLOYPMSA-N	414.490	5.209	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC4=Nc5ccccc5SC5=C4[C@]3(C)CCC5=O)[C@@H]1CCC2=O	135684746	LTWVHACDHFDERV-FYOKWZSWSA-N	405.563	5.903	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2[N+](=O)[O-])C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	169314583	BCDBRIKLZWOIIR-SQUVRGNISA-N	412.493	5.482	30	1	HKEF	
CCCCCCCCCCC/C=C\CCCCCCC[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1	473127530	WQFGBJUJPHPXRY-KXVNGZMZSA-N	420.678	8.057	30	1	HKEF	
N#Cc1c(-c2ccc(-c3ccccc3)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587623215	ODFXUSVLRBPIEO-UHFFFAOYSA-N	413.278	6.012	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587774629	NBMPJSYNVIWJIH-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
COc1nccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c12	587965921	ZUULEBNEVRFNSE-SPJKPYGUSA-N	423.601	5.903	30	1	HKEF	
COc1cc(Nc2ncccc2/N=C/c2nc3ccc(OC)cc3s2)cc(OC)c1	1772614367	UKXIWMOXBNQAHS-ZMOGYAJESA-N	420.494	5.211	30	1	HKEF	
COc1ccc(SC2=C3CC[C@H]4[C@@H]5CCC(=O)[C@]5(C)CC[C@@H]4[C@@]3(C)CCC2=O)cc1	1857579381	NDBWGWXGXUQIEU-XXHGSRLLSA-N	424.606	6.216	30	1	HKEF	
CC(=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC=C(C)CC[C@H]1OC1(C)C	2356325902	SEWHWVFGQCXTOO-SHQCIBLASA-N	412.614	7.195	30	1	HKEF	
C=C(C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@@H]2CCC(COC(C)=O)=C[C@H]1OC(C)=O	2356333426	RIXLTYIHFJVDGY-KEZOAJOQSA-N	404.547	5.058	30	1	HKEF	
CC[C@@H](C)C=C(C)C(=O)C(C)=C[C@@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356390805	MBMSSRCNIQQQTB-CVEARBPZSA-N	412.570	6.456	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356461640	OEOLDTQRMYBAKN-NIMPTQLPSA-N	414.630	5.459	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C=C(C)C(=O)OC	2356562536	VOFOBCHAHRPERJ-CLJLJLNGSA-N	422.738	9.420	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@H]1C=CC=CC=CC(=O)O	2356673780	UMJNSMGAKMOMGN-MZNINCBMSA-N	412.570	5.223	30	1	HKEF	
C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1	2047553	KCNKJCHARANTIP-SNAWJCMRSA-N	412.327	5.915	30	1	HKEF	in-vivo
COc1ccc(/C=C2\CC[C@](CCN(C)C)(C3=CCCC3)C2=O)cc1Br	17198866	BUSARQIXFPIJIX-QMPJNXRZSA-N	418.375	5.252	30	1	HKEF	
C#Cc1cccc([C@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1	28885614	ZNVBHGZWKBGMOL-VSGBNLITSA-N	414.593	5.205	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccc(F)cc1F	36349657	JQQJCGDSQIBZSC-KTKRTIGZSA-N	422.604	8.124	30	1	HKEF	
COc1ccc(Oc2c(-c3ccccc3C#N)sc3ccccc23)c(OC)c1OC	45353076	VVTDEZPIMYBDKZ-UHFFFAOYSA-N	417.486	6.258	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)N(C)C	49777102	BEBDJOHPHSJLTN-RUZDIDTESA-N	418.666	7.441	30	1	HKEF	
CCCCCCC[n+]1c(/C=C/c2ccc(-n3cccc3)cc2)sc2ccccc21	82152451	VXGLTIYBWRDGPZ-UHFFFAOYSA-N	401.599	7.120	30	1	HKEF	
C=C(C[C@@H]1O[C@H]1c1ccc(C)cc1)[C@@H](C)C[C@@H](C)C(=C)C[C@@H]1O[C@H]1c1ccc(C)cc1	95913410	CTHDLZOITPXSJS-KLXXULICSA-N	416.605	7.438	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC	96932781	BSBJCTWLQMIYHJ-UHFFFAOYSA-N	419.740	5.729	30	1	HKEF	
CCCCCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O	238772947	SLLJMDBREKHLTJ-HMMYKYKNSA-N	415.574	5.893	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(C#N)cc3)nc1)CC2=O	587483811	DQQMHJACSNFLCG-QFIPXVFZSA-N	400.434	5.110	30	1	HKEF	
N#CCc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587506325	OWTCJJJAJKYILJ-NDEPHWFRSA-N	419.480	5.085	30	1	HKEF	
C[C@@]1([C@@H](C#N)c2c(Cl)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587510370	YWIDWGKIPWBZSR-AOMKIAJQSA-N	400.305	5.903	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OCCC	587525195	TZHWYOMXVYXJJM-HSZRJFAPSA-N	406.522	5.798	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1-c1ccccc1	587874872	JFQRTCTYCSSFTR-UHFFFAOYSA-N	408.328	5.565	30	1	HKEF	
CCCN(C(=O)OC(C)(C)C)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1	587908362	RKZVGNCEDSYCTP-UHFFFAOYSA-N	400.906	5.295	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](NC(C)=O)c2cccc(F)c2)cc1	587916738	QCQFJRMSLAFERW-XMMPIXPASA-N	407.872	5.113	30	1	HKEF	
CSc1ccc(N/C=C2\C(=O)CC(C)(C)C[C@]23NCCc2ccc(F)c(C)c23)cc1	962372665	HPDOGRVFERXFED-SUUHDTSPSA-N	424.585	5.582	30	1	HKEF	
Cc1nc(Cl)c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(Cl)n1	963199460	YLEPDXRWMPDMMV-QUCCMNQESA-N	409.320	5.304	30	1	HKEF	
CC(=O)C1=CN(Cc2cccc(Cl)c2)C=C[C@H]1C[C@@H]1Cc2cc(F)ccc2C1=O	1857746177	JHCQBTJLDRVOEU-PKOBYXMFSA-N	409.888	5.343	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@H]1C	2356396881	YFILOVOZDBXTAF-QBAGCPBSSA-N	422.697	7.865	30	1	HKEF	
C=C[C@@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](C)CCCC(C)C	2356504704	BNYPZWFLESHHNE-UHSQPCAPSA-N	412.746	10.397	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H]1O[C@@H](OC(C)=O)CC1=COC(C)=O	2356524640	MCRLOMDGPSFWII-DXHZJSNDSA-N	404.547	5.300	30	1	HKEF	
C[C@@H]1CC/C(=N\OC(c2ccccc2)c2ccccc2)[C@H]1C/C=C\CCCC(=O)O	28228437	BRUJPIGYOOSOGT-WOXBUPGOSA-N	405.538	6.396	30	1	HKEF	
CC(C)(COC(=O)c1ccc2ccccc2c1)CC1=C(O)C(=O)c2ccccc2C1=O	28397676	BJNNZKKDZWTYNV-UHFFFAOYSA-N	414.457	5.304	30	1	HKEF	
COc1cc(/C=C/C=C2\CC/C(=C\C=C\c3ccc(O)c(OC)c3)C2=O)ccc1O	33917154	GYYPECSETJYYJN-SHDPOBJKSA-N	404.462	5.057	30	1	HKEF	
CCCCCCCCn1c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cnc1N	66111729	FHFQZFOWBOSIBI-UHFFFAOYSA-N	423.604	7.827	30	1	HKEF	
O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CC[C@@H]2CCCC[C@H]2C1	72101248	WRZFHGCASKVLOB-ZFDVFKFESA-N	401.510	5.675	30	1	HKEF	
O/N=C(/c1cccnc1Oc1ccc2ccccc2c1)N1CC[C@@H]2CCCC[C@H]2C1	72185659	AELZUNCJUYHMSV-IWUXDGJFSA-N	401.510	5.675	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	82224902	HHXYJYBYNZMZKX-KBAKTPIMSA-N	410.730	9.054	30	1	HKEF	
C=C[C@@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCC=C(C)C	85771831	JCWJDRJIYCBBNM-XOIDJWCVSA-N	410.730	10.317	30	1	HKEF	
N#Cc1ccc([C@H](O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	95594819	GXENTTDWXYWLFX-DGXIYAMASA-N	415.489	5.371	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370324	POYSCMLGQBFZGD-VAIYNUEBSA-N	416.602	5.508	30	1	HKEF	
CCCCCC#Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CC(C)(C)C	299823171	CZLLVPFIEJSVLE-UHFFFAOYSA-N	402.003	6.735	30	1	HKEF	
C=CCc1cccc2nc(/C=C/c3cc(Br)c(OC)c(OCC)c3)[nH]c12	586976592	AWJHTGSZJOTGAT-ZHACJKMWSA-N	413.315	5.632	30	1	HKEF	
Cc1ccc(-c2csc3ncnc(SCc4nc5ccc(C#N)cc5[nH]4)c23)cc1	587039258	SAJQAPINYSGYBJ-UHFFFAOYSA-N	413.531	5.707	30	1	HKEF	
CCCCCOc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1Br	587144555	OCRSWMBQDMBZIX-UHFFFAOYSA-N	402.267	5.572	30	1	HKEF	
C/C=C1\c2nc3cccc4c3c(c2[C@H]2[C@@H]3CCC5=CC(=O)CC[C@]5(C)[C@H]3CC[C@]12C)CC4	587215886	WFQQPNJONWUBTO-JIRCYNGNSA-N	423.600	6.956	30	1	HKEF	
C=CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587346353	BKHHGCVQBKIOEU-ZCYQVOJMSA-N	404.437	5.370	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)c(C)c1Cl	587917117	ACMQKGUCODBDMO-UHFFFAOYSA-N	417.073	5.315	30	1	HKEF	
O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	653867773	OHQRSSZZOGZMSW-PFONDFGASA-N	415.880	5.707	30	1	HKEF	
N#C[C@@H](C[C@@]1(c2ccc(Cl)cc2)NCCc2ccc(O)cc21)c1ccc(F)cc1	963328459	FXZPYMBZNLVHPN-KOSHJBKYSA-N	406.888	5.271	30	1	HKEF	
C/C(=N\NC(=N)N)c1ccc(-c2ccc(/C(C)=N/Nc3ccccc3Cl)cc2)cc1	1772574696	MZADFGVUOWQELC-DPCVLPDWSA-N	418.932	5.050	30	1	HKEF	
CC1(C)O[C@@H]1CC[C@@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1	1857592542	ZNKZXFARKDTVCO-SGIRGMQISA-N	408.494	5.140	30	1	HKEF	
C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1	2356376106	PEGSMXNXCHMFEB-ONBPZOJHSA-N	412.614	6.644	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1[C@@H]3OC(=O)[C@H](C)CC	2356417238	VUCSGXLDWDZJMJ-ATMSXDSOSA-N	402.575	5.774	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@H]2CC[C@H]1[C@@H]3OC(=O)C(C)=CC	2356446525	MCKZPYXLYSTBTP-KTPLTKDKSA-N	400.559	5.694	30	1	HKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](OC(=O)C=Cc3ccc(OC(C)=O)cc3)[C@H]12	2356467352	NODAOWXEWQRHNU-HMNRDNJPSA-N	410.554	5.966	30	1	HKEF	
CCC(C)(C)COCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356679795	HMMGIQJKGBDROU-KGZGOHRMSA-N	414.630	6.156	30	1	HKEF	
CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]12C	2356736889	YDDVOKKQEBUWJE-DSSWULFBSA-N	414.630	6.502	30	1	HKEF	
CCCCCCC[C@@H](CCCCCCCCO)OC(=O)C=Cc1ccc(O)c(O)c1	2356739543	IHWFEFFLDBPLFB-QFIPXVFZSA-N	420.590	6.106	30	1	HKEF	
C=C(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356797973	ORPPUKHNDXTVIT-GVYMDSNWSA-N	412.702	7.657	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(O)c(-c2cccnc2O)cc1O	2356840165	MOFKMHCZSXGRKR-KJNDHEABSA-N	407.554	6.207	30	1	HKEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@](C)(OC)C[C@H]3C2=CO1	2356863032	UPDPKZZTBLSIHI-RDJPVTJUSA-N	404.934	5.566	30	1	HKEF	
CCOc1ccc(Br)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1	36389368	WMIFURJNAYJTLA-OAHLLOKOSA-N	401.300	5.387	30	3	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1O)CC2=O	6186062	JUKXEUCJMRWMTL-VOIUYBSRSA-N	408.494	5.601	30	1	HKEF	biogenic
O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCCCC2)cc1)NO	13528201	OXQSJNYJHWCSDM-CCEZHUSRSA-N	417.553	5.064	30	1	HKEF	
Cc1cc(OC/C=C\[C@@H](C#Cc2ccccc2)c2ccccc2)ccc1OCC(=O)O	28823259	LCBGNDHANVRJRU-CYWQWNIESA-N	412.485	5.229	30	1	HKEF	
COc1cc([C@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC	40430501	IERWCEALNGTKIK-SANMLTNESA-N	424.585	5.084	30	1	HKEF	
CCCCCCCCCC[C@H](N)CCCCCNc1ccc(C(=O)OCC)cc1	49589262	SCYGZYFAQIPVOD-QHCPKHFHSA-N	404.639	6.694	30	1	HKEF	
CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	49872311	XRONBWIVNVRBIF-UHFFFAOYSA-N	410.727	9.542	30	1	HKEF	
C/C(O)=N\c1ccc(-c2nnc3ccc(-c4cccc(Oc5ccccc5)c4)cn23)cc1	82081819	QIJSCOZGPATZGV-UHFFFAOYSA-N	420.472	6.464	30	1	HKEF	
COc1ccc(N2COc3ccc(C(=O)/C=C/c4ccccc4Cl)cc3C2)cc1	103290824	VYHAZWSBXKIDMS-WUXMJOGZSA-N	405.881	5.601	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2cccs2)/C1=C(\O)OC(C)C	104084748	VZEMQHYEZWCRJW-NTWOPRQGSA-N	413.564	5.963	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	195275833	GMRQFYUYWCNGIN-YFGGHTLYSA-N	416.646	5.705	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O	253634914	WBRDFWVUFXXXKI-DWXCWOAGSA-N	419.521	5.385	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c12	587010922	JTZJEAHKIPKOIP-UHFFFAOYSA-N	422.922	6.250	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(C#N)c2c1	587641678	OGCUZWPNWFCYIO-HNNXBMFYSA-N	401.941	7.281	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587728734	AYAXCBMZJXRYDJ-FATZIPQQSA-N	421.313	5.750	30	1	HKEF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(C(F)(F)F)ccc1F	587868352	LBQGXZCUWCYBBO-UHFFFAOYSA-N	405.273	5.120	30	1	HKEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1	587870572	DCXIMOZUBDSGDG-UHFFFAOYSA-N	418.312	6.115	30	1	HKEF	
N#C[C@@H](C[C@]1(c2ccc(Cl)cc2)NCCc2ccc(O)cc21)c1ccc(F)cc1	963328458	FXZPYMBZNLVHPN-HOYKHHGWSA-N	406.888	5.271	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(C)cc1	1857746612	KHKRZYMAZXIONI-DEOSSOPVSA-N	418.647	6.301	30	1	HKEF	
Cc1ccc(-c2[nH]c3ccccc3c2/C=N/NC(=S)NCCc2ccccc2)cc1	1857753366	KBKTYOLMQUXZSL-WPWMEQJKSA-N	412.562	5.184	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@H]([C@@]5(O)CCCC56CCCC6)CC[C@]42C=CC(C)=C3C1	2356355002	CIVUQBDOELXVMV-NUJRXVLOSA-N	418.665	7.683	30	1	HKEF	
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=C[C@H]1O	2356527549	IETDACKCCZBCRX-YORJVPHQSA-N	403.566	5.439	30	1	HKEF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356538473	FPWGOQQIWJWEEO-SICXRTCKSA-N	410.686	8.009	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(cc(C=Cc3ccccc3)c(C(=O)O)c2O)O1	2356546799	QZXIGSCOPYCLDI-NBGIEHNGSA-N	406.478	5.142	30	1	HKEF	
CCCCCCC=CC[C@H](CCc1ccccc1)C[C@@H](CCCC(=O)O)CNC	2356649743	XUONMTFCLYQSQB-JWQCQUIFSA-N	401.635	6.633	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	28538777	BJWJSOYJPSJWKC-NCKDHSNXSA-N	400.559	5.528	30	1	HKEF	biogenic
C[C@@](C#N)(COc1ccccc1C(F)(F)F)NC(=O)c1ccc(-c2ccccc2)cc1	29045626	PJWOZWGSBHSBCM-HSZRJFAPSA-N	424.422	5.463	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	40934092	OIBDKISTMGYAJC-JEPZXVLISA-N	414.674	6.526	30	1	HKEF	biogenic
CC[C@@H](C)[S@@+](C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	45354402	OCRTYJMGABYGRT-IBYHGQDPSA-N	419.739	6.609	30	1	HKEF	
CCCCCCCCNc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12	95560082	IQCNUEBMJICNAE-UHFFFAOYSA-N	421.588	8.080	30	1	HKEF	
Clc1cccc(Cl)c1COc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2	95592228	MEHHKNPZDDGADU-DZHDYZGWSA-N	405.325	5.017	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1	103544815	WYJUBVHCVJJGKS-BBYBJGPVSA-N	403.478	5.157	30	1	HKEF	
CC(C)[C@H]1CC[C@H]2[C@]3(C)C(=O)C=C4[C@H](CC[C@H]5C(C)(C)CCC[C@]45C)[C@@]3(C)CC[C@]12C	255287279	ZLHFFPYMVLDFQL-QWVFFCDPSA-N	424.713	8.233	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2Cl)C[C@H](Cc2ccco2)N[C@H]1Cc1ccco1	299847050	FIFOPJPKWGXLKO-UGJPPLIFSA-N	409.917	5.153	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H](C(C)C)N(C)C)[nH]c2cc1Br	587198922	QTYIZTQRVRPTQC-FQEVSTJZSA-N	424.427	6.323	30	1	HKEF	
N#CC[C@]1(c2cc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337298	NUGSSEILEXBSLM-UKILVPOCSA-N	413.404	5.446	30	1	HKEF	
O=C(c1cccs1)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625839	KNVWZWXBSJWYQN-UHFFFAOYSA-N	413.289	6.436	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21	587810908	DQTCMCRZVBTJQW-KAKVHWSPSA-N	410.415	7.035	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccc3ccccc3c2c1	587886472	ICIWFZNWUTVIEC-UHFFFAOYSA-N	418.323	6.010	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2ccccc2Cl)n1	587902399	DPWFGVAIKAFLJY-UHFFFAOYSA-N	421.283	6.119	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1OCc1ccccc1	587913900	NAOJGPONRNEREY-UHFFFAOYSA-N	416.826	6.346	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3c2n(CCC#N)c2ccccc32)N1	962962449	VUDRVUOJIPJZTD-DNOBIOAJSA-N	408.549	5.540	30	1	HKEF	
COc1ccc(-c2csc(N/N=C(C)/C=C/c3ccc(OC)c(OC)c3)n2)cc1	1857591429	LHIYCQMVSSGFGN-QOZUZQNYSA-N	409.511	5.337	30	1	HKEF	
O=C(NO)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccc(F)c3)cc2)c(F)c1	1911574676	PKXVPXZZPYISNC-JOCHJYFZSA-N	424.447	5.213	30	1	HKEF	
C=C(C)[C@H](C)CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C	2356628974	NGCREPNVQWYIIF-KONQPUHTSA-N	424.757	9.610	30	1	HKEF	
CC1=CCC[C@](C)(CC[C@]2(C)C(C)=CCC[C@@H]2C)O[C@@H]1[C@H](O)C1=CC(=O)C=CC1=O	2356796089	MUKSRTCAYFCPJK-VBZRGDGWSA-N	412.570	5.028	30	1	HKEF	
C=CC/C=C\C/C=C\CCCCCCCCCc1c(O)c(O)cc(OCC)c1O	15270061	KFFXCGLJZTXGLX-HZJYTTRNSA-N	402.575	6.944	30	1	HKEF	
CCCCCC/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1	49867386	INXVEWVKDXNWCX-KTKRTIGZSA-N	402.575	6.947	30	1	HKEF	
COc1ccc(/C(=C/c2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	64256500	MADVTRIUWXKZMN-STZFKDTASA-N	404.462	5.145	30	1	HKEF	
CCC1=C(OC)C(CC)(CC)c2oc(-c3cccc4ccccc34)cc(=O)c2C1=O	66123586	BFQAIMACMXPFGW-UHFFFAOYSA-N	402.490	6.025	30	1	HKEF	
O/N=C(/c1ccc(Oc2cccc3cccnc23)nc1)N1CC[C@@H]2CCCC[C@H]2C1	72182249	UCBJMSZTRLTBQO-XQJNJFJTSA-N	402.498	5.070	30	1	HKEF	
CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCC	86046507	WPSGBOIGKHHPCJ-ORIPQNMZSA-N	406.783	11.335	30	1	HKEF	
Cc1ccc([C@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Cl)cc4)c3S2)cc1	95605634	PACYCYYSCXDDQF-HXUWFJFHSA-N	401.922	6.030	30	1	HKEF	
CC(C)NC[C@@H](O)COc1c(C(C)(C)C)cc(C#Cc2ccccc2)cc1C(C)(C)C	169318795	NNWPZKPHMXIYBR-HSZRJFAPSA-N	421.625	5.419	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1csc(-c2cc(Br)cs2)c1	587918841	LCTPRIQXGUOTDQ-UHFFFAOYSA-N	409.757	6.301	30	1	HKEF	
CC(C)(C)C[C@@]1(c2ccccc2C#N)c2ccsc2CCN1Cc1cccnc1	962995382	NAUVSVOVSFVHGW-RUZDIDTESA-N	401.579	5.753	30	1	HKEF	
COc1cccc([C@]2(C(F)(F)F)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963208445	TXAHRDNQKQIHEB-DNQXCXABSA-N	422.450	5.624	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@](C)(O)C(C)C	2356427628	HVAVRRBYXYEBNC-UDQCMXBMSA-N	412.658	6.756	30	1	HKEF	
CC(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356532117	GTVGEFKOFCNASA-KTGHJPBOSA-N	414.630	5.747	30	1	HKEF	
CC(C)=CCc1c(O)cc2c(c1O)C(=O)/C(=C/c1ccc(O)c(O)c1CC=C(C)C)O2	13366581	SFSKUBOZWLSXOU-NHDPSOOVSA-N	422.477	5.143	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@H](C[S@+](C)CCO)OC	43226676	JANPNZJIZSUAAQ-KCWPFWIISA-N	405.709	5.740	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1	104084730	LCWCQAHHUFDNEC-RVSZPEPXSA-N	413.564	5.883	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@@H](C)C(C)=O	113800894	USIUQTWXNFDIOS-VSGBNLITSA-N	422.782	10.450	30	1	HKEF	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)O)cc1	138341515	MWEIKEMMSFGCPK-UHFFFAOYSA-N	404.591	7.204	30	1	HKEF	
C=C1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4CCCCCCCC)[C@H]3CC[C@H]2OC1=O	169358421	HGNUUNGSZFJGMX-ZJPGEYPPSA-N	400.647	7.468	30	1	HKEF	
Cc1c(-c2nc3cc(C#N)cc(Br)c3[nH]2)cnn1-c1ccc(Cl)cc1	587075803	MPXAHNUKKARMBU-UHFFFAOYSA-N	412.678	5.012	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)C(F)(F)F)cc(C(F)(F)F)c1	587913996	RSAXCVAOGJEIBI-UHFFFAOYSA-N	406.709	5.512	30	1	HKEF	
C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3ccccc3c2c1=O	653740639	IZCPEVPXKLOONZ-UHFFFAOYSA-N	412.561	5.224	30	1	HKEF	
CCCCc1oc2ccc(/N=C/c3ccccc3)cc2c1C(=O)c1ccc(OC)cc1	1857762974	CTOUORRIGAHWHD-MTDXEUNCSA-N	411.501	6.766	30	1	HKEF	
C=C(CC[C@H](C)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356384071	KMZZTLKNPDAWBH-YIYYBQRVSA-N	400.691	7.635	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356420791	NJWNOPZHMZOOOQ-GYRYPGEFSA-N	414.674	6.622	30	1	HKEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356599472	AZXZUBZBLNFUPF-LAWTUVKMSA-N	412.614	5.922	30	1	HKEF	
CN(CCOc1ccc(/N=C(/Nc2ccccc2)c2ccccc2)cc1)c1ccccc1	5318321	UBTNLNDCRLQHBV-UHFFFAOYSA-N	421.544	6.392	30	1	HKEF	
CCOc1ccc([C@@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1	13802152	LDJQBGKZPSTYAP-HXUWFJFHSA-N	412.961	5.110	30	1	HKEF	
COc1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]32)cc1	27884913	NBHRMDBTHQGGPL-BIUJGKDFSA-N	424.606	5.867	30	1	HKEF	
Cc1cc(N[C@@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)no1	28953045	VKPMTBSSEKDFTL-INIZCTEOSA-N	417.490	5.876	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	101007453	GMRQFYUYWCNGIN-JPDYALKBSA-N	416.646	5.705	30	1	HKEF	
C=CCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1Sc1ccccc1	144225741	VHTYXMYUORYRMN-UHFFFAOYSA-N	405.567	6.667	30	1	HKEF	
C=C[C@@H]1CN(CCCCCCC)CC[C@H]1CCNc1ccnc2ccc(OC)cc12	206845396	FCQGHCLPYHCBEO-FGZHOGPDSA-N	409.618	6.140	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587404752	ZEECPHIGQXCINJ-SANMLTNESA-N	401.635	7.782	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3cc(OCc4ccccc4)ccc3O)nc2c1	587783146	YFDIVYNRSIBWRA-UHFFFAOYSA-N	420.266	5.149	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21	587803410	PTXXQGWNHUYCSG-XUSGNXJCSA-N	412.306	5.069	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(F)cc2[nH]1	587962914	KQOLHKKCKJIJBI-IMFOHGGOSA-N	424.604	6.947	30	1	HKEF	
CCCCCCCCC(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1ccccc1O	653831357	XNKIWEXUNGXVIM-QFIPXVFZSA-N	408.542	5.429	30	1	HKEF	
CC[C@@H](C)N(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1	1772590031	HHZYYWLZLNMVOG-CHOFVFFHSA-N	413.930	5.801	30	1	HKEF	
C=C(C)C[C@@H](O)c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2	2356725193	KWDJFSBAPITKPC-GOSISDBHSA-N	420.461	5.055	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccnc2)o1	34803506	KIRONMVPBIHGHV-KTKRTIGZSA-N	410.602	7.957	30	1	HKEF	
CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)OC1CCCCC1	84741807	WSLKQYNKRACULO-UHFFFAOYSA-N	417.656	7.018	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@H]4C[C@@H]5CC[C@@H](CCO)[C@@H]5[C@@]4(C)N3)=CC(C)=C2C1	85550064	LEWDJBCDFFMSLS-GEKPDWRASA-N	423.685	6.571	30	1	HKEF	biogenic,in-vitro
CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](NC)[C+]3C=C(C(C)C)C=N3)c2)[o+]1	85624437	MPWXYXQNNXERKR-DEOSSOPVSA-O	423.577	5.279	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(OC)c1	103286453	AEQWTGBXWFJVBW-QFIPXVFZSA-N	415.524	6.785	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@H](n4ccnn4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	141110139	DKCMNJGYZZDZKD-ZARSMZIXSA-N	414.553	5.050	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H]3C[C@@]3(C)CC)[nH]c2cc1Br	586891577	RXVFYSLUMHKFAS-YCRPNKLZSA-N	407.396	6.968	30	1	HKEF	
CCCCCCCCOc1cc2nc(-c3csc(O)n3)[nH]c2cc1Br	587017554	LYDJXWZKKBNPGN-UHFFFAOYSA-N	424.364	5.894	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(Cc3csc4nc(-c5ccc(F)cc5)cn34)nc2c1	587166664	ZNYNGFOKXLNBFX-UHFFFAOYSA-N	407.861	5.194	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2ccc(SC(F)(F)F)cc2[nH]1	587228524	RMNPIORTUZJLOX-UHFFFAOYSA-N	401.498	5.584	30	1	HKEF	
COC(=O)Cc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625789	NETGGNCIGBLHMV-UHFFFAOYSA-N	419.296	5.727	30	1	HKEF	
CN1N=C2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1	653700738	TWFGPLJNLHUODO-ZCNRRNOXSA-N	400.566	5.563	30	1	HKEF	
CC1(C)O[C@H]1CC[C@@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1	1857592543	ZNKZXFARKDTVCO-WRALFONMSA-N	408.494	5.140	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CC[C@]2(C)[C@H](CC[C@@H]2[C@@H](C)CCC[C@](C)(O)CO)C1	2356746864	WWGCQHXFACVYPT-LQMFXAMTSA-N	416.646	5.706	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(O)[C@H]3CC[C@]12C)C(C)C	2356796755	NMVQMQPYIXUDDH-MWOBXYEVSA-N	400.647	6.280	30	1	HKEF	
COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1	64261555	BRQVFRMYBBHTRP-HMAPJEAMSA-N	418.489	5.453	30	1	HKEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21O[C@H]1C(=O)c1ccccc1	73162986	UWEDBZMPFLUSBU-DUAFZQKSSA-N	408.582	5.411	30	1	HKEF	
C/C(O)=N\c1cccc(-c2cnc3ccc(-c4cccc(OC(F)(F)F)c4)nn23)c1	82082478	CWWBHAMXPICSPP-UHFFFAOYSA-N	412.371	5.570	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2Cl)C[C@@H](Cc2ccco2)N[C@@H]1Cc1ccco1	103272587	FIFOPJPKWGXLKO-FIZPPIPFSA-N	409.917	5.153	30	1	HKEF	
O=C(c1ccco1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625932	NCKWKYIUFRQVAU-UHFFFAOYSA-N	415.211	6.048	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1OCc1cc(C)cc(C)c1	587900002	IROJZUZDZLPVAS-UHFFFAOYSA-N	406.909	5.437	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c[nH]nc1-c1ccc(Cl)cc1	963193037	JSVNRGTXEFDVDL-AOYPEHQESA-N	424.935	5.942	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C(O)=C4C=CC[C@](C)(CC[C@]21C)[C@]34O	2356325646	PZBNMAFUFCEVHI-LPQJKDAKSA-N	424.625	6.316	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H](CO)C1	2356370281	YUNPGXVBXWDGIP-IMAYRTGESA-N	413.646	5.116	30	1	HKEF	
CCCCC=CC=CCC=CC=CC#CCCCCCCC(=O)CCCOC(C)=O	2356533629	MQFYSKCKJUCJJZ-UHFFFAOYSA-N	412.614	7.048	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1cccnc1	4924881	PRXSRLFOGKVXEF-FYWRMAATSA-N	421.496	6.136	30	3	HKEF	
C=C[C@@](C)(O)C[C@@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O	35455458	FRODFPSMCRXVNY-GKPGKSNJSA-N	406.563	5.206	30	1	HKEF	
CCCCCCCCCCCCCCCO[P@](=O)(O)COCC[N+](C)(C)C	43382055	IUTXMHAFZIDHLX-UHFFFAOYSA-O	408.584	5.960	30	1	HKEF	
CCCCCCCCCCCCOc1cc(C[N+](C)(C)C)ccc1C[N+](C)(C)C	72105512	RMVMMJNHPNCEST-UHFFFAOYSA-N	406.699	6.399	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2cc(F)ccc2F)cc1)c1ccc(-n2ccnc2)cc1	72181732	NYFXQYPVOSAFPS-KGVSQERTSA-N	416.427	5.626	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)Nc2ccc(C(C)C)cc2)cc1C	72182097	ZPXYTTDMNHIXKJ-UHFFFAOYSA-N	421.566	6.584	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@@H](O)COCc1ccccc1	100035220	QVRBBAMAPNECNE-AREMUKBSSA-N	406.651	7.062	30	1	HKEF	
CC(C)C/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	137435175	JUZXKNNBWSNFMV-KXHHHXHYSA-N	414.630	5.316	30	1	HKEF	
N#C/C(=N\Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)c1cc(-c2ccccc2)on1	473112239	BPVUOFBBGDZPKX-BUVRLJJBSA-N	419.655	5.476	30	1	HKEF	
FC(F)(F)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1	587090062	JBNHJEBFQPYYQI-UHFFFAOYSA-N	404.154	5.506	30	1	HKEF	
FC1(F)Oc2cc3nc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[nH]c3cc2O1	587110315	RJUNXDYCGQKNLT-UHFFFAOYSA-N	424.247	5.513	30	1	HKEF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587114382	SRBWPQSTBMIPNH-VIFPVBQESA-N	423.307	5.977	30	1	HKEF	
CCC[C@H](CC1(c2nc3cccc(C#N)c3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782753	XPGIXJGFUHBBDD-HXUWFJFHSA-N	415.537	5.796	30	1	HKEF	
Cc1ccc(C)c(-c2n[nH]cc2[C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963192341	QTHSGKCMMAJAKB-IXCJQBJRSA-N	418.544	5.906	30	1	HKEF	
CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1	2356364449	UFQLMQYWBRIBSD-JWQCQUIFSA-N	422.613	7.296	30	1	HKEF	
O=C(O)CCCCO/N=C(/C1CCCCC1)[C@H](Cc1cccc(F)c1)n1ccnc1	13738916	PAMPZFDGHIGNHW-QGPJFTJVSA-N	415.509	5.014	30	1	HKEF	
CC(C)=CCC[C@]1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(C)CC[C@H]21	14587188	DPALYVVGGATILJ-UVNWJPITSA-N	408.494	5.239	30	1	HKEF	biogenic
O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2c(Cl)ccc(O)c21	26735496	KCSANSBCGQUWQM-UHFFFAOYSA-N	424.930	6.221	30	1	HKEF	
CCCCCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	28011665	CKVMCXLRJDOBNO-MJOUSLCZSA-N	415.574	5.104	30	1	HKEF	
CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C	135680335	MQOKIHKMLGKPIT-RQZMLCOOSA-N	410.686	8.297	30	1	HKEF	
CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)CC(C)(C)N1	140224539	KNXCUUQQZLJSCT-UHFFFAOYSA-N	411.933	5.043	30	1	HKEF	
CCCCCCCCCCCCCCOC(=O)CCCCCCCCC[C@H](C)CC	238747665	QENTULIMADKEJD-HHHXNRCGSA-N	424.754	9.788	30	1	HKEF	
C=CCC[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc(O)c(CCC)c2O1	587457534	JQHHATVQVJGMRC-QFIPXVFZSA-N	415.327	5.934	30	1	HKEF	
C=CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(F)cc21	587567463	CWFMFXHSLCYOAV-RCZVLFRGSA-N	415.420	5.375	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587768984	FQLVCOCSPYKEIZ-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccccn3)cc(C(=O)O)c2c1	587909468	XFPKUNQBTOYPNT-UHFFFAOYSA-N	414.848	5.057	30	1	HKEF	
C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356336045	HAIUXFZPIWZWTP-OCUKXIBHSA-N	416.646	5.491	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]12C	2356529434	HIDTXJNTPPZHEX-UUWZVNNASA-N	424.713	8.853	30	1	HKEF	
C=C(CC)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356577965	YHKITOFUTXJCMV-AFAADKLXSA-N	412.702	7.945	30	1	HKEF	
C=CCC1(CC/C(C)=C/C=C/CC/C=C\[C@@H]2CSC([C@@H]3C[C@@H]3C)=N2)OCCO1	13473235	KOBSGPKBRQCPET-PRMBBSJSSA-N	401.616	6.095	30	1	HKEF	
CCC[C@]1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2C)=C(O)O1	28472908	IVYRILHVXSQTAG-SANMLTNESA-N	418.558	6.738	30	1	HKEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](CC(=O)C(c1ccccc1)c1ccccc1)CC(C)C	29395496	GTCCNXXJOASASL-RPWUZVMVSA-N	421.581	5.170	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1	43705744	AEEAROPTARQAIP-UHFFFAOYSA-N	403.651	8.083	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCCC	85831525	UCRIYJGAQPNYAP-SVBPBHIXSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
O=C(c1ccc2c(c1)N=CC2)N1CCC[C@@H]2c3cc(C#Cc4ccccc4)ccc3C[C@@H]21	100621271	UFGOIFPIOJEWKD-NAKRPHOHSA-N	416.524	5.289	30	1	HKEF	
O=C(/C=C/c1cc2ccccc2nc1Cl)c1cc(Br)cc(Cl)c1O	143149856	ZRRJNRLIDCIQMR-AATRIKPKSA-N	423.093	5.906	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	153420993	MLAIIMMDMSUHSS-OXFYJGNPSA-N	412.658	6.590	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	169328061	OFHCOWSQAMBJIW-HWKCGCJPSA-N	400.647	6.590	30	1	HKEF	
C=C(C)CCc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)cc3O)coc12	238748258	VBXUYXICYQHMPZ-UHFFFAOYSA-N	422.477	5.300	30	1	HKEF	
C=CC(=C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C	238785598	HVNMFMZGDPZXND-WERFMBANSA-N	408.714	10.381	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5=CC[C@]43C)[C@@H]12	255288157	ZZTAMWAQHJYRNV-ONGMJTNISA-N	422.697	8.153	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12	587070647	XYSASOCVTWAWPX-SFQUDFHCSA-N	419.315	6.310	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@H]3CC[C@@]21CC)CC7	587215617	KIRGTYRFKWJPST-MPDSEFPPSA-N	423.600	5.880	30	1	HKEF	
C[C@@]1(c2cccc(CCC=O)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328236	BMPGDYCEGWVHGE-DHLKQENFSA-N	422.427	5.076	30	1	HKEF	
CCCCCCCCCCCC[C@H]1CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2	587477381	CCPWQDPZDTXBKI-IDISGSTGSA-N	414.630	7.770	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC(C)C	587522382	LMMBSXXDMYNFGL-QHCPKHFHSA-N	406.522	5.796	30	1	HKEF	
C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587548852	YESANHPLGUYXAM-NFBKMPQASA-N	408.837	5.313	30	1	HKEF	
CC(C)(C)C(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626524	WTFKIOCWIRJMLG-UHFFFAOYSA-N	405.260	6.453	30	1	HKEF	
Cc1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)n1-c1nccs1	963198887	AXUXOGSDGUXRKO-LOSJGSFVSA-N	424.573	5.763	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2	2356412862	FADATTZDPKINNI-YWZLYKJASA-N	410.466	5.232	30	1	HKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356557458	PLRPCQBSVPIXPU-DAZCCKHXSA-N	402.575	5.305	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12	2356620119	FWBYBHVDDGVPDF-NTCNNDGISA-N	422.697	8.009	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356652525	GQXHQDCLIABAJK-IKIFUBGNSA-N	406.610	6.638	30	1	HKEF	
CC1=C2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2ccccc2Cl)N(c2ccccn2)N1	104006881	HQICTVGZYICUKP-NRFANRHFSA-N	424.891	5.137	30	3	HKEF	
N#CCCN(CCC#N)c1ccc(C(=N/c2ccc(F)cc2)/N=N/c2ccccc2)cc1	5582779	LFANCJKRADTESB-LGUDKFJLSA-N	424.483	6.322	30	1	HKEF	
O=C(NO)c1c(CCOc2ccc(-c3ccc(Cl)cc3)cc2)ccc2ccccc12	13492618	GYNSLTWFIKRZQF-UHFFFAOYSA-N	417.892	5.901	30	1	HKEF	
COc1ccc(C(=O)N(O)[C@@H](C)c2ccc3oc(-c4ccccc4)cc3c2)cc1OC	13738952	BHSYNSAOHRDZIS-INIZCTEOSA-N	417.461	5.710	30	1	HKEF	
CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1	14140974	YNKNWOLTEQUDMB-GDJIYFAZSA-N	416.495	6.306	30	1	HKEF	biogenic
COC(=O)[C@@H](Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc(C#N)cc2)cc1	39242728	UWKVDLFPPWFSLF-DEOSSOPVSA-N	415.489	5.941	30	1	HKEF	
N#Cc1ccccc1N1CCC(N[C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1	72100964	HRWBEURBUCMOEB-XMMPIXPASA-N	420.919	5.094	30	1	HKEF	
COC1=CC(=O)C(O)=C(CCCCCCCCCCCCCC/C=C/C(=O)O)C1=O	85773141	DCIFWGHOSANJTJ-BMRADRMJSA-N	420.546	5.583	30	1	HKEF	
CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)cc2Cl)CC(C)(C)N1	169341294	DIZCYKDFKMAIGP-UHFFFAOYSA-N	411.933	5.043	30	1	HKEF	
O=C1Nc2c(Cl)cccc2[C@@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12	169724611	VKIZXTKHZXXVGZ-SOAGAIGUSA-N	413.308	5.150	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@H]1[C@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1	253776852	BYEMECTZNQCSFF-KKPWCDKKSA-N	403.353	6.044	30	1	HKEF	
O=C(/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)C(F)(F)F)c1ccco1	473248753	QLAVGWCPEBTQGP-GHRIWEEISA-N	409.363	5.826	30	1	HKEF	
CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586982665	NZADXNQPTPNODP-HNNXBMFYSA-N	407.315	5.441	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587733585	OTODAWLVMISJOI-XUSGNXJCSA-N	411.274	5.343	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)(c3ccccc3)CC2)N1	587733616	OXRHNLSNRXXKSW-NYMDZQDESA-N	413.334	5.353	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(Cl)cc2)c(C=O)c1	587902308	QJLSCWPMTQDMIO-UHFFFAOYSA-N	411.284	5.793	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	587957135	QOJYEYLPQXOVFE-UHFFFAOYSA-N	417.269	6.130	30	1	HKEF	
C[C@H](NC(=O)c1nc(C2CCCCC2)sc1-c1ccc(C#N)cc1)c1ccccc1	1857618981	BNVBCPNTEXOPEH-KRWDZBQOSA-N	415.562	6.220	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCNC(=O)NCc1ccccc1	2356336502	NWAPWZJIEKHAEJ-UHFFFAOYSA-N	400.651	7.523	30	1	HKEF	
C=C1[C@@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	2356451304	AVRVYKVSLACIEA-AFMDSPMNSA-N	413.602	5.969	30	1	HKEF	
C=C[C@@]1(C)C[C@@H](C=C(C)CCC=C(C)C(=O)OC)Oc2oc3cccc(C)c3c(=O)c21	2356505948	VELNRMVWVLBTKY-BCHFMIIMSA-N	422.521	5.542	30	1	HKEF	
CC(C)=CCc1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c(CC=C(C)C)c(O)c1O	2356651828	DGOXJSOLPSTJOD-UHFFFAOYSA-N	422.477	5.143	30	1	HKEF	
CN(C)c1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	22341056	UIWCPAQRXDXYMM-RCZVLFRGSA-N	421.500	6.093	30	1	HKEF	biogenic
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C1/C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O	29393780	DQENVRIDXFEYAZ-CASWKCMQSA-N	404.547	5.300	30	1	HKEF	
Cc1ccc(/C=C/C(=O)c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1	45245901	FGNJOSBLQWUXJT-XMHGGMMESA-N	414.508	7.336	30	1	HKEF	
COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCC=C(C)C)cc1	71411070	UUCFYTDJLDKHCC-RMKNXTFCSA-N	417.299	5.404	30	1	HKEF	
CCCCCCCCCCCCCCS(=O)(=O)Nc1ccc([N+](C)(C)C)cc1	95593443	PZRLUTZGFKYQTL-UHFFFAOYSA-N	411.676	6.326	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C3/C[C@@H](OC(C)=O)O[C@H]3OC(C)=O)[C@H](C)CC[C@@]12C	103292428	DQENVRIDXFEYAZ-PAPGTWIKSA-N	404.547	5.300	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@](C)(CCCC(C)C)O3)cc1	169341790	YZHCJXPUYKHXGQ-CNXGWSFGSA-N	406.522	6.288	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)CC	169622685	GPOBFHYCZFFAEX-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#C/C=C/CCCC/C=C\C=C\Br)O1	238774402	SIGCVFNQCARPAM-HDGYXGEESA-N	409.364	5.462	30	1	HKEF	
COc1ccc(SC2=C3CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]4[C@@]3(C)CCC2=O)cc1	299810217	NDBWGWXGXUQIEU-VOMGOHKESA-N	424.606	6.216	30	1	HKEF	
CCc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587334946	ISJPTZGAEMNHOL-NOZRDPDXSA-N	401.437	5.262	30	1	HKEF	
CC(C)n1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)C)nc2ccccc21	653792969	UAOJOLLSGKOPEC-LKKCPLPWSA-N	424.548	6.400	30	1	HKEF	
CC(C)c1nn(C)c2c1[C@@](CCc1cccc(Cl)c1)(c1cccc(C#N)c1)NCC2	962916321	JLEGQXTXJUQLKH-RUZDIDTESA-N	418.972	5.091	30	1	HKEF	
COc1cc2c(cc1OC)[C@@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963200693	FNGSATNUYUYLTD-SHQCIBLASA-N	410.517	5.017	30	1	HKEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@H](C)[C@H]21	1772646032	HNFRQOINAHFFTK-ZJGOIUOUSA-N	422.443	5.175	30	1	HKEF	
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CC1CCCCC1	1772651877	RSUMRVJNHPFLEH-AQHIEDMUSA-N	419.477	5.258	30	1	HKEF	
N#Cc1ccc(NC2=Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857574194	PLEUHERUYNIDFX-HXUWFJFHSA-N	414.818	5.085	30	1	HKEF	
CC=C(C)[C@]1(OC)C[C@@H]2C3=COC(C=C[C@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)O1	2356690776	KFQCGBJJOYTCQU-OGFXBJFLSA-N	404.934	5.566	30	1	HKEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(O)=C1C(=O)[C@@H]([C@H](C)CC)N(C)C1=O	2356733656	MGZPBOOSKMHNIE-KABAWQGKSA-N	413.602	5.465	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356805241	VGJTXGHBABVZAB-XUUIAZDISA-N	408.670	7.929	30	1	HKEF	
CC/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)C[C@H](c2ccccc2)CC1=O	12418185	JQQLZXXVYHKMDZ-NMKIMWHLSA-N	414.549	6.137	30	1	HKEF	aggregator
C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	13522888	JKNOXDGSYQSJQT-IOYZGJOASA-N	410.686	8.153	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ncccn2)co1	34803492	YMTUQUWMAPMPIW-KTKRTIGZSA-N	411.590	7.352	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)Nc1cccc2c1OC(C)(C)C2	36349361	QXIULNHFGSGIHD-UHFFFAOYSA-N	401.635	7.820	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CC	136833365	LMLYAJJNZSLKLY-LJAQVGFWSA-N	408.799	11.415	30	1	HKEF	
CCCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370421	DXPFPAOVLUSNDZ-INXNGHJVSA-N	402.575	5.118	30	1	HKEF	
Fc1c(Cl)cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1F	587110235	PNXRIKYFEILCKF-UHFFFAOYSA-N	414.683	6.123	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)n(-c3ccc(Cl)cc3)c1C)O2	587378453	CHNGAXKSIKRRBK-DEOSSOPVSA-N	419.912	5.413	30	1	HKEF	
COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4ccc(F)c(Cl)c4c3C#N)c2C)cc1	587631246	JNAUFQBQUXKEEC-UHFFFAOYSA-N	421.859	5.693	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(ccc3ccccc32)c1	587884149	FBRWOLVNBHAVPX-UHFFFAOYSA-N	418.323	6.010	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1	587913845	KNTSECUGRAEOSF-UHFFFAOYSA-N	417.814	6.142	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccccc2/C=C\C(=O)O)c(F)c1	587916679	RYCUBBGTLAYDLL-LCYFTJDESA-N	422.839	5.778	30	1	HKEF	
N#Cc1ccc([C@@]2(c3cccc(Cl)c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1	963101193	QNRDHMDYZXRUSN-ILBGXUMGSA-N	402.900	5.663	30	1	HKEF	
CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356432779	MRTBVEZPPZIQIP-MPEJGDQUSA-N	400.603	6.114	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H](C(C)C)[C@@]4(C)CCO)[C@H]21	2356467105	CVKKPKCOUHNQJD-OUGSVXDKSA-N	400.691	7.492	30	1	HKEF	
C#CCOc1ccc2c(c1OC)-c1ccc3c(c1[C@@H](CC=C)O2)C(C)=CC(C)(C)N3	13493639	BBNUFIDEQWMAMG-LJQANCHMSA-N	401.506	5.991	30	1	HKEF	
C=CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC	85599455	GWMUSMWRNDPWOB-ZZEZOPTASA-N	404.767	11.111	30	1	HKEF	
CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OCC	86039270	DWUVHECBKJLRHK-UHFFFAOYSA-N	410.683	8.331	30	1	HKEF	
CCN(CC)c1ccc(/N=C\c2ccc(Sc3nc4ccccc4s3)o2)cc1	101967996	CMQODSSKVLZKFE-HAHDFKILSA-N	407.564	6.637	30	1	HKEF	
FC(F)(F)c1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1Cl	587120167	AOAOGLANTUFCDC-UHFFFAOYSA-N	422.638	5.663	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OCC	587521558	DJFAJOZKQCUZHX-QHCPKHFHSA-N	406.522	5.798	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)F)ccc1Cl	587891901	HWHOXXSBZCAKAS-UHFFFAOYSA-N	402.655	5.295	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCCCCC(=O)O)C1CC1	963197253	YYRKOYWSCZTEDE-BDYUSTAISA-N	416.565	5.840	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2ccc(F)cc21	1772579162	CJBZTDLVJDQSJO-UHFFFAOYSA-N	410.621	7.199	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356511172	AGFWEYQAOQMEEO-MQJXXSBLSA-N	410.642	6.798	30	1	HKEF	
CC(C)C1=CC2=CC=C3C(C)(C)[C@H](OC(=O)c4ccccc4)CC[C@]3(C)[C@@H]2C(=O)C1=O	2356707887	AMNIHONGCLKGSD-VHSZZVNMSA-N	418.533	5.255	30	1	HKEF	
COc1cc2c(-c3ccc4cc[nH]c4c3)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC	36388720	SCAUMEMVBRWIAX-UHFFFAOYSA-N	422.440	5.497	30	3	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)o1	1233878	HZXJDMVAHAUVFV-PQMNFKMDSA-N	408.292	5.050	30	1	HKEF	
Oc1c(/N=N\C(S)=N\c2ccccc2F)c2ccccc2n1Cc1ccccc1F	13520704	GWQSBAHZAAERAF-RQZHXJHFSA-N	422.460	6.375	30	1	HKEF	
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1CCC(C)(C)C)c1ccc(C#N)cc1	13554100	HPTPUWFOBXCUAN-VWLOTQADSA-N	412.537	5.448	30	1	HKEF	
C=CC(C)(C)c1c(OC)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12	15256042	QFBAAHOFCQDCQH-UHFFFAOYSA-N	410.466	5.044	30	1	HKEF	biogenic,in-vitro
Cc1cc(C)c(C/C(=N\OC(=O)Cc2ccccc2)c2cc3ccccc3o2)c(C)c1	40847632	MZMSLTWSFBEUDS-ZZIIXHQDSA-N	411.501	6.091	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ncc3cc(C(=O)O)ccc32)cc1	49872112	NTEDFWJRWODEGT-UHFFFAOYSA-N	422.525	5.286	30	1	HKEF	
C=C(C)[C@H](C=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O	59588768	XHQHYVKZCPBBIY-UGAXZCSASA-N	424.493	5.115	30	1	HKEF	biogenic,in-vitro
N#Cc1ccc([C@H](c2cc(=O)oc3cc(Oc4ccccc4)ccc23)n2ccnc2)cc1	66111897	OCFWPXXJDSITMW-AREMUKBSSA-N	419.440	5.291	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	66263160	FNYRLIROIIUVKL-QFIPXVFZSA-N	417.590	5.459	30	1	HKEF	
CCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1	73240852	KOIPEAUYFWHPEY-UHFFFAOYSA-N	411.676	6.150	30	1	HKEF	
CCCCC/C=C\C[C@@]1(COC(C)=O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC	101991823	FFJWZZQBWBDIJB-CDRRAJNXSA-N	402.531	5.027	30	1	HKEF	
CCCCCCCCCCNc1cncc(Oc2ccc(OC)c3ccccc23)n1	104932213	QWXIIRLRCHZQNT-UHFFFAOYSA-N	407.558	6.983	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)C[C@@]3(Cl)C#N	195413971	XIKQGVFXBDQCPL-FTBBWYOCSA-N	403.994	5.876	30	1	HKEF	
N#Cc1cccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)c1	224562248	BQYGQRNZTZUBII-UHFFFAOYSA-N	415.468	5.410	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C	257494632	NNEBJNXJUCSQKC-FLSRVGERSA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
N#Cc1cc(Br)c2[nH]c(-c3csc(-c4ccc(Cl)cc4)n3)nc2c1	587015472	FBPVUYCIMKXVOF-UHFFFAOYSA-N	415.703	5.641	30	1	HKEF	
CCc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587334943	ISJPTZGAEMNHOL-ILBGXUMGSA-N	401.437	5.262	30	1	HKEF	
N#Cc1ccnc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1	587586091	HFOSTMYXEPXOOC-ZEQKJWHPSA-N	420.424	5.029	30	1	HKEF	
N#CCCCCCC[C@]1(c2ccccc2Br)NCCc2ccc(O)cc21	963341976	PGWXWIUNRBRISV-JOCHJYFZSA-N	413.359	5.408	30	1	HKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356410156	CLPAGOMKILLEAG-ZCCTTXSDSA-N	400.559	5.226	30	1	HKEF	
CCCCCCCCCCC[C@@H](Cc1cc(O)cc(OC)c1C(=O)O)OC(C)=O	2356586620	IFVCSHKMHHSUOX-FQEVSTJZSA-N	408.535	5.494	30	1	HKEF	
CC(=O)O[C@@H]1C=C(C)CC[C@H](C(C)(C)OC(C)=O)CC=C(C)CC[C@H]2O[C@@]2(C)C1	2356624554	HJGOJYQZBZIJIS-AZKZNFPZSA-N	406.563	5.280	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(=O)c4ccccc4)=CC[C@@H]32)C1	2356668162	GUHOJWMKULSAET-WJISMCILSA-N	418.577	6.300	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC=C(C)CCC=C(C)CCC=C(C)C	2356707152	IPRRCLUFQNXFGA-LXQNXJGFSA-N	410.730	9.985	30	1	HKEF	
CCCCCCCC[C@@H](O)/C=C/c1cccc(C[C@@H](O)c2cccc(C(=O)O)c2)n1	36189792	RCRCLEWESDDZHO-KDBREVJYSA-N	411.542	5.181	30	1	HKEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2	45365683	MXNMLTUEKPHQAW-YDZHTSKRSA-N	413.517	5.158	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(Sc2ccccc2)=CC1=O	49780788	NTWJQJYCHGTDBQ-QSFFNLKPSA-N	420.618	6.930	30	1	HKEF	
O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O	66098117	DWGZVENDEYREEV-DAFODLJHSA-N	406.048	5.600	30	1	HKEF	
CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783211	OIQBFSJIAYCREW-FUMQJTLXSA-N	416.558	5.216	30	1	HKEF	endogenous,in-man
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H](CC=O)[C@@H]([C@@]3(C)CC[C@H](O)CC3=O)CC[C@@]21C	102193028	YAKOGNWFSAFQBB-WAJFAFBQSA-N	418.662	6.217	30	1	HKEF	
COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)c1	103879651	CGYSVNZBFXHWRK-OAQYLSRUSA-N	415.489	5.216	30	1	HKEF	
N#Cc1nc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2nc1C#N	587051691	SRZXPMONHVRPOC-UHFFFAOYSA-N	406.836	5.237	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(/C=C/C(=O)c3ccccc3)o1)CC2=O	587486086	WWXJTBZTMGRPBO-LUFJGRFYSA-N	402.446	5.540	30	1	HKEF	
C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499913	WNWXHQSGGPWXBG-FQEVSTJZSA-N	401.289	5.591	30	1	HKEF	
CCCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599799	HNVUNSCLDZCMSN-BVAGGSTKSA-N	410.554	7.033	30	1	HKEF	
N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCCC1	587883699	SZQBPSCFLSFJOE-UHFFFAOYSA-N	411.332	5.039	30	1	HKEF	
CCCCCCc1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587897533	IFVKWDGIXRHLTD-UHFFFAOYSA-N	408.394	5.888	30	1	HKEF	
Cc1ccc([C@@]2(C3CCCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963189669	LVZXSLTZODLBGS-VMPREFPWSA-N	406.573	6.552	30	1	HKEF	
CC(C)(C)C(=O)C[C@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963199658	CNWVIQGBAURJJF-NFBKMPQASA-N	414.471	5.572	30	1	HKEF	
CC(=O)OC=C[C@](C=O)(CCC=C(C)CCC=C(C)CCC=C(C)C)OC(C)=O	2356580774	YVVTVCSKOONIRE-DEOSSOPVSA-N	404.547	5.763	30	1	HKEF	
O=C1CCCC2=C1[C@@H](c1ccccc1OCc1ccccc1F)C1=C(O)CCCC1=N2	4844861	FWBWRFGLVRRMHG-DEOSSOPVSA-N	417.480	5.946	30	1	HKEF	
C=C(C)[C@@H]1Cc2c(c(C(=O)CC(C)C)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1	13429369	RFHMEYQQYUJGMP-IBGZPJMESA-N	404.462	5.274	30	1	HKEF	biogenic
N=C(Nc1ccc2c(c1)Cc1cc(/N=C(\N)c3ccccc3)ccc1-2)c1ccccc1	28472442	WAGLTNLIVIICKD-UHFFFAOYSA-N	402.501	5.732	30	1	HKEF	
CCCCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2nccc(C)c12	43409363	OTZJRIFOKQZQSI-HXUWFJFHSA-N	415.622	6.221	30	1	HKEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccccc1-c1cccc2ccccc12	116765240	SLEHZAYWOUGWKR-JSAVKQRWSA-N	418.492	6.467	30	1	HKEF	
N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	169721898	AFFUEBVCXCGXRD-JQYIIUTOSA-N	418.496	5.985	30	1	HKEF	
CCCCCCCCCCCCC[C@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O	238774542	UXLMJHNFDRMGPW-LJQANCHMSA-N	422.562	5.504	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3)C(C)C	255261084	QLDNWJOJCDIMKK-PJPQCHGWSA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	257420623	FWBYBHVDDGVPDF-YNTGQNGVSA-N	422.697	8.009	30	1	HKEF	
N#Cc1cc(Cl)c2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)[nH]c2c1	587057986	YFWUEHDHBMPLHL-UHFFFAOYSA-N	418.667	6.234	30	1	HKEF	
C[C@@]12CCC(=O)C=C1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348887	FJLQENWBQFLZJV-GPXOXTDOSA-N	406.453	5.109	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587802815	VDKFPTBQXJSZNE-ASSNKEHSSA-N	420.322	5.175	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1	587907118	FBKQTLLIYAUMOY-UHFFFAOYSA-N	403.692	6.848	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356420249	UHHQPKKABSPLSY-KZPAHZGYSA-N	424.625	5.833	30	1	HKEF	
CC(C)=CCc1cc(C=CC(=O)c2ccc(O)c(CC=C(C)C)c2O)cc(O)c1O	2356428671	TYWUDTBLZIUYSV-UHFFFAOYSA-N	408.494	5.423	30	1	HKEF	
C=CCC(C)=CC=CC=C(C)C=CC=C(C)[C@H](O)C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O	2356559520	JPXAXNVNJAVGLE-OASJLCFRSA-N	412.614	5.733	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2cc(C(=O)C=Cc3cc(O)ccc3O)c(O)cc2O1	2356658648	ZMZZRVOVRJSTPE-VWLOTQADSA-N	406.478	5.610	30	1	HKEF	
C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(O)c(N=O)ccc4c(=O)c3c2O)C(C)(C)C1	2356726493	NIUFEZJKXNOMNB-WCQYABFASA-N	409.438	5.557	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCC=O)C1	2356762318	RCBMGURCMZBTLG-VCJWWASDSA-N	402.619	6.192	30	1	HKEF	
C[C@@H](C=CC(=O)C(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	2356789842	DUCYCRJLPKIKDH-GSXUXVAXSA-N	414.630	5.459	30	1	HKEF	
CC(=Nc1cccc2cccc(N)c12)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356848326	PDPPTNJRFZCTHW-UHFFFAOYSA-N	419.484	5.572	30	1	HKEF	
CO[C@H](c1ccccc1)c1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	13859749	WFIILBSWMROYNG-GDLZYMKVSA-N	414.508	6.881	30	1	HKEF	
COc1c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	14727502	HOTYOZVURUOVTK-XNTDXEJSSA-N	422.521	5.726	30	1	HKEF	endogenous,in-man
Cc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1	40934024	JPMQKHBVHHYHGO-SLEBQGDGSA-N	420.509	5.567	30	1	HKEF	
O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)Oc1ccc(Cl)cc1Cl	68573514	WRLBMEHXFHCPGH-UHFFFAOYSA-N	424.046	5.508	30	1	HKEF	biogenic
CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)[C@@H](C#N)[C@@H]1c1ccccc1Cl	169724045	KRKBDXPLIZQKNC-MJGOQNOKSA-N	413.304	5.666	30	1	HKEF	
N#Cc1ncccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587589360	UZNMOEQCNCVRRF-OZXSUGGESA-N	420.424	5.029	30	1	HKEF	
N#CCc1c(-c2ccc(Cl)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625305	GCLHOKFNVVAYLD-UHFFFAOYSA-N	402.725	6.592	30	1	HKEF	
COC(=O)c1cc([N+](=O)[O-])ccc1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587906474	HHBSKNOPERMWRZ-UHFFFAOYSA-N	421.836	5.110	30	1	HKEF	
CCCOc1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1	1857559340	FVWFWCLVOCZPEU-UHFFFAOYSA-N	410.399	5.910	30	1	HKEF	
COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)cc1OC	1857656776	ODNXMWUVFMEYOW-VVOKNZMXSA-N	410.473	5.314	30	1	HKEF	
O=C1/C(=C\c2cccc(Cl)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1	1857749622	DVEPRQVGTBUPDB-RIUHWNRSSA-N	405.910	5.539	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@H]3CC[C@H]12	2356711914	FWIXCTBWSREQHZ-CQBOITRKSA-N	412.702	7.635	30	1	HKEF	
O=C1C=Cc2ccccc2/C1=C1\S/C(=N\c2ccccc2)NN1c1ccc(F)cc1	37867506	HOMQWIPQMBHPQO-GHVJWSGMSA-N	413.477	5.536	30	3	HKEF	
Cc1ccc([C@H](O)c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1	13859745	MCZXHKXBXXNROS-LJAQVGFWSA-N	414.508	6.535	30	1	HKEF	
C[N+]1(Cc2ccccc2)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	84596629	ZSWGXUNSYOUQRE-XZPWTZNTSA-N	421.608	6.474	30	1	HKEF	
CC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@@H]2c1ccc(-c2ccccc2)cc1	95576907	CFGVSMCXBNOUBB-XDHUDOTRSA-N	401.506	5.131	30	1	HKEF	
COc1cc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1	95596922	HBSBXUHFMSIYDK-BEQMOXJMSA-N	413.311	5.686	30	1	HKEF	
CCCCCCCCCC(=O)NC[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1	103297461	IMEKGYQCPWGCLF-QUURXOELSA-N	423.645	5.395	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	135624859	BALNAVKTUKBYSD-KTTBASJBSA-N	424.713	7.967	30	1	HKEF	
Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)cc1	169328431	MPHRSTKMSRFCFW-LJWNLINESA-N	424.588	6.678	30	1	HKEF	
CCCCCC[C@@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	169373392	KIFOOZXIDKFEPQ-IQFUQBBRSA-N	416.602	5.242	30	1	HKEF	
C=C1CC[C@@H](O)[C@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)(C)O	195320024	XJPACCVLRWWBGH-QSYBEWIPSA-N	416.646	5.705	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]3C[C@@](C)(O)C(=O)C[C@@]3(C)CC[C@@]12C	238731255	HUGSDBQSSIZJPG-JRHHPGBRSA-N	422.565	5.147	30	1	HKEF	
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3cccc(CO)c3CO)CCC[C@@]21C	299833387	RXUPCTMXXDTTDD-ZYIAGWNGSA-N	410.598	5.072	30	1	HKEF	
Cc1nc2cc(C#N)ccc2n1[C@H]1CC[C@@H](NC[C@@H]2Cc3ccc(Cl)cc3C2)CC1	299845030	DNJAYBXQKCGTRY-YSZBQJHXSA-N	418.972	5.358	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1OC(F)(F)F)CC2=O	587463498	BFZYWAMQMOAYPP-FQEVSTJZSA-N	405.372	5.018	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CC=C	587804347	YUEONIMCAXUIEM-FPTDNZKUSA-N	416.334	5.505	30	1	HKEF	
Cc1sc2c(c1C)CCN[C@]2(CB1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1F	963010418	OFWZKKJNTSXIPJ-JOCHJYFZSA-N	419.346	5.125	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1[C@H](CCCO)CC[C@]12C[N@]2C4	2356373772	HRDGEDNOAFFCQX-WQUMNVBGSA-N	407.642	5.560	30	1	HKEF	
C=CCc1cc(C)ccc1C=CC=CC=CC(C)=CCc1oc(=O)c(C)c(O)c1C	2356426478	ARHKDUDFZQVXES-UHFFFAOYSA-N	402.534	6.314	30	1	HKEF	
CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccco2)cc1-3	28966808	NRDMHRGPGHFGAB-YRNVUSSQSA-N	424.500	6.116	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCC	104894975	GNELXCBXEUEQFS-GDLZYMKVSA-N	424.798	10.530	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@H]([C@@H](C)/C=C/C(C)C)[C@]21C	139385883	NACRYBSGHPQZTL-UVYZFVDISA-N	424.625	6.300	30	1	HKEF	
COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]ccc3c2)c1O	299822061	ODPRKOBQVGOMRM-DNTJNYDQSA-N	424.092	5.158	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)c1cccc(Br)c1)CC2=O	587457465	HXESWFYANBANJD-DYESRHJHSA-N	414.299	5.138	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	1857599922	GFGFAMNBRXAQGB-LTJXREHZSA-N	414.630	5.714	30	1	HKEF	
CC1(C)C(=O)C2=C(O[C@]3(CC[C@H]4C[C@@H]3C4(C)C)C[C@H]2c2ccccc2)C(C)(C)C1=O	1857652996	ORDIPLSZZYDBSA-YWPUVDOUSA-N	406.566	5.844	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356416757	FGDZNQRIWYSFIL-KMPNGZQTSA-N	414.630	5.459	30	1	HKEF	
CC(C)C1=CC2=CC=C3C(C)(C)[C@H](OC(=O)c4ccccc4)CC[C@@]3(C)[C@H]2C(=O)C1=O	2356707886	AMNIHONGCLKGSD-VHFRWLAGSA-N	418.533	5.255	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C	2356737248	GATMSTNVKBBVAI-ONXXYLMWSA-N	406.654	7.993	30	1	HKEF	
C=C(C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@@H](C)C(C)C	2356788106	BWQQOFWCYVZBIC-XLUHJBIFSA-N	412.702	7.801	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCC[C@@](C)(O)CO)C1	12495133	WWGCQHXFACVYPT-KIWXYLKDSA-N	416.646	5.706	30	1	HKEF	endogenous,in-man
CC[C@@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1	13523450	LQJGIUPYFFXRBB-RUZDIDTESA-N	400.526	5.017	30	1	HKEF	
CCCCCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C	14263378	UZZLPQYOWSZFFC-LJQANCHMSA-N	405.579	7.298	30	1	HKEF	
N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1Oc1ccc(Cl)cc1Cl	14945495	KCBAYBBHBINUKT-OWOJBTEDSA-N	418.283	6.771	30	1	HKEF	
Cc1cc(NC(=O)c2ccccc2)c2cc(NC(=O)Nc3cccc(C#N)c3)ccc2n1	40876569	NVSMGAMFWQSZGF-UHFFFAOYSA-N	421.460	5.311	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(O[C@H]2CCc3cc(-c4cccs4)ccc32)cc1	40900217	GACFCDNPNJHHBZ-JPYJTQIMSA-N	402.515	6.063	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(F)cccc1F	43278574	XHTLHOHRWRVUML-QGZVFWFLSA-N	413.505	6.889	30	1	HKEF	
O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc2c(c1)OCO2	82154205	NRLCGJYDEHENOF-ZZXKWVIFSA-N	420.770	6.244	30	1	HKEF	
N#Cc1cc(O)cc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1	587192267	XSOFIUZKUWIUMN-UHFFFAOYSA-N	422.366	5.078	30	1	HKEF	
CCCCC1CCC([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587730010	FBVFZMYTXMRFNN-HXBJVMNCSA-N	421.398	6.228	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587734265	RJWIZZZAEUSPJE-LFVRLGFBSA-N	421.313	5.750	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)cc1Cl	587875527	WZRINCNFOJBOGR-UHFFFAOYSA-N	401.120	5.205	30	1	HKEF	
Cc1ccc(NC(=O)c2c(N=Cc3ccc4ccccc4c3)c(C#N)c3n2CCC3)cc1	1772600138	MYQZUPQRMFHKML-UHFFFAOYSA-N	418.500	5.771	30	1	HKEF	
CN(CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)c1ccccc1	1857649269	BDQAHKHKPTXCHB-ZBJSNUHESA-N	413.517	5.641	30	1	HKEF	
CC(=O)C=CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356643429	SRSDDLZWQZWBBZ-MWNJZRLUSA-N	424.669	7.166	30	1	HKEF	
Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=N)C2(C)C)cc1	34806840	RZXYGICOFXPRBO-UHFFFAOYSA-N	402.445	5.253	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2ccccc2-c2ccc3ccccc3c2)c(OC)c1	72106530	CYWXKLWPLGHTPU-CCEZHUSRSA-N	424.496	6.429	30	1	HKEF	
CN(/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)C1CCCCC1	72183270	JUEBNGNOXVJGJF-RFBIWTDZSA-N	415.493	6.174	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118923980	BTBRBCIRTOKWDH-IUANGPJYSA-N	414.718	7.881	30	1	HKEF	
CCOC(=O)COc1ccc(/C=C/C(=O)/C=C/c2cccc(Cl)c2Cl)cc1	169321979	ZTYUKYPFAMRXKV-BBYAVRKXSA-N	405.277	5.231	30	1	HKEF	
Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)cc1	169328436	MPHRSTKMSRFCFW-YVHASNINSA-N	424.588	6.678	30	1	HKEF	
C[C@H](C#N)c1cccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506112	NLBKCSUWJMEAJX-GDJIYFAZSA-N	407.513	6.101	30	1	HKEF	
CCCCCCC[C@H](C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)SC	587609070	UNNZXROHTLFNKU-ZPMCFJSWSA-N	414.567	6.205	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(C)c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c1	587641302	MJMONFKVBCYXHA-VIFPVBQESA-N	419.331	7.001	30	1	HKEF	
COc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2n1	587964563	CQQUEWWNLGIJDO-DEJMTSTFSA-N	423.601	5.903	30	1	HKEF	
CCC(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C	2356525683	XVXGGPZGKJFERV-AQDUUFPMSA-N	424.669	7.476	30	1	HKEF	
C=C(C)C=CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356770036	UXNDUVPYZXAOAN-AYIGJZRBSA-N	424.713	7.945	30	1	HKEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(OC)cc12	4661228	DVNBDXQSZYGJPC-YXVKNGOVSA-N	414.549	5.398	30	1	HKEF	
C=CCOc1ccc2c(c1OC)-c1ccc3c(c1[C@H](CC=C)O2)C(C)=CC(C)(C)N3	13493636	RNTKIDCSTYPBAH-IBGZPJMESA-N	403.522	6.544	30	1	HKEF	
Cc1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(C)cc3)c3ccccc23)cc1	59288575	PCFLGLAPJPYECU-UHFFFAOYSA-N	406.528	7.409	30	1	HKEF	
CC(C)(C)CC(NC(=O)Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F	68574972	IYEBLIFNLFLLHV-UHFFFAOYSA-N	408.745	5.900	30	1	HKEF	biogenic
C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21	84690298	JLMGWXWOAGNXOH-UHFFFAOYSA-N	410.561	6.193	30	1	HKEF	
C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O	95603996	GYOAZTPSRBBAKY-BDTNDASRSA-N	416.348	5.989	30	1	HKEF	
N#Cc1c(Cl)c(Cl)c(OC(=O)C(Cl)(Cl)Cl)c(Cl)c1Cl	95860333	AWFODAVXKJBHOT-UHFFFAOYSA-N	402.275	5.447	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(Cl)c1Cl	103890621	CEDZWEXLAYSOGM-GXPOEHQZSA-N	400.261	5.575	30	1	HKEF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1cccc(N)c1)CC1=CC(=O)CC[C@@]13C	118930370	KKCDEHPCOOSNSN-RGJWXQDMSA-N	409.595	5.440	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195310685	IIAYCRIFJDTUDT-UIPNDDLNSA-N	424.701	6.421	30	1	HKEF	
COc1ccc(/C(=N\OCCN(C(C)C)C(C)C)c2cccc3ccccc23)cc1	299822339	NJOLAAFNSCRFKS-CYYJNZCTSA-N	404.554	5.736	30	1	HKEF	
C/C=C/C=C/C=C/C[N+](C)(C)CCCCCCCCCCCCCCCCCC	473089848	MLFBLQAUJZJFHJ-CUMLXMQLSA-N	404.747	9.013	30	1	HKEF	
C#CCC1(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CCCCC1	586877540	CPSMUYDJDFLRSW-UHFFFAOYSA-N	401.226	5.449	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(/C=C/c3ccccc3Oc3ccccc3)nc2c1	587950691	TVQPRXPYUDRZAO-ZHACJKMWSA-N	416.278	6.160	30	1	HKEF	
O=C(/C=C/c1cccc(C(F)(F)F)c1)CC(=O)/C=C/c1cccc(C(F)(F)F)c1	653717513	DRVWHKIHFWZEFI-FIFLTTCUSA-N	412.329	5.979	30	1	HKEF	
N#Cc1cccc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(C(F)(F)F)cc3)CC2)c1	1772655257	PGKUTWCMQARBMO-RUCARUNLSA-N	403.404	5.089	30	1	HKEF	
CCC[C@H](C)n1c(/C=C/C(=O)/C=C/c2nccn2[C@H](C)CCC)nc2ccccc21	1857763487	VMTBVKUNTWYHGV-LSJRZKFHSA-N	404.558	6.251	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@]2(C)[C@H]1Cc1c[nH]c2ccccc12	2356643446	SYFJYRUTNACAQV-XVYWXRPESA-N	405.626	7.207	30	1	HKEF	
C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cccc4[C@@H]3CC[C@@]12C	2356765715	KBBDYZLRNLANGR-GXOZPDEFSA-N	420.593	5.744	30	1	HKEF	
COc1ccc(/C=C2\CC[C@@](CCN(C)C)(C3=CCCC3)C2=O)cc1Br	17198864	BUSARQIXFPIJIX-JWIKTPOESA-N	418.375	5.252	30	1	HKEF	
C=C1C(=O)CC[C@@]2(C)[C@H]1CCC1=C3CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12	38797820	JZUYDQLGXDUUKE-ZKDZLAFLSA-N	410.686	8.153	30	1	HKEF	
N#Cc1ccccc1CN1CCC(=O)[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)C1	72104804	BRKDCKOZZMMGML-DEOSSOPVSA-N	416.471	5.060	30	1	HKEF	
O=C(/C=C/c1cccc(Cl)c1)c1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1	103168279	ZPDVGIKWRQBHAA-FNCQTZNRSA-N	407.296	6.786	30	1	HKEF	
CC(=O)OCCCCOc1nc(-c2ccccn2)cc(-c2ccc(Cl)cc2)c1C#N	103267956	YCULPAVIRNAFGC-UHFFFAOYSA-N	421.884	5.058	30	1	HKEF	
CCCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)CCCCC	299870978	XIPOZMXLAWTJFL-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
C=CCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc21	587733016	NJLJXFDHYMIUGM-QKVFXAPYSA-N	417.297	5.492	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1	587904000	YJHTZALLNLDITC-UHFFFAOYSA-N	417.719	6.634	30	1	HKEF	
CCCCCCCCCCCCCCN(CCO)Cc1nc(-c2ccccc2)no1	1857575729	WQXMHLBIZLAQCF-UHFFFAOYSA-N	415.622	6.232	30	1	HKEF	
CCCCCCCN1C(=O)[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C1=O	1857617746	ANCDLQKPVSSDHS-NFJKTXFASA-N	407.941	5.200	30	1	HKEF	
CN1c2c(ccc3ccccc23)-c2ccccc2[C@@H]1C#CCOc1ccc(C=O)cc1	1857755302	IKZITWMPFSFJES-MHZLTWQESA-N	403.481	5.893	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@@]12C	2356385219	JVOHCYFGOJEZJP-JYQRBYAASA-N	412.614	5.955	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356446590	ALSQTPXUYSDIIY-HWEHYWJKSA-N	424.713	8.233	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CC	2356523757	DHYHZNDBOUPDGR-KUXHMHTFSA-N	410.686	8.153	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=NN)CC[C@]4(C)[C@H]3CC[C@]12C	2356549898	INDAZZRSKVYYNR-BQAUHMMXSA-N	400.695	7.422	30	1	HKEF	
CC(C)CC[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@@H]1C	2356644274	ZHPAKFYPMMYZNI-OMHIMFLMSA-N	412.614	5.682	30	1	HKEF	
C=CC[C@@H]1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13493640	BXRWJRAKHHVCNU-SFHVURJKSA-N	402.494	5.882	30	1	HKEF	
C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638107	GYBUSKWANOPNPI-GXTWGEPZSA-N	410.466	5.168	30	1	HKEF	biogenic,in-vitro
CCC1CCN(c2cc(C(=O)/C=C/c3ccc(Cl)cc3)c(OC)cc2OC)CC1	28871320	BXQFLCWHUCMPTA-JXMROGBWSA-N	413.945	5.880	30	1	HKEF	
CCCCCCCCCC[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	43356711	UQZKUPFCBFBFQO-CLJLJLNGSA-N	423.597	6.939	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1	85967045	JBDGMANPHCRIOU-HHHXNRCGSA-N	422.738	9.684	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC	111349162	FKIBKZOPCSLBMO-SSEXGKCCSA-N	422.826	11.805	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)O	169621883	ZIJNQYNXSXJLDW-QORCZRPOSA-N	412.699	7.992	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cccc([C@H](C)C#N)c1)CC2=O	587466749	BCDIHNBQYSNNJB-DNOBIOAJSA-N	411.501	5.881	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(c3ccc(C#N)cc3)CC2)N1	587733553	ONYDZETYSYMOSG-QVJCIOKHSA-N	413.334	5.547	30	1	HKEF	
COc1ccc(C(=O)Cc2ccc(F)cc2)c(C#Cc2cc(Cl)ccc2OC)c1	587917060	YTNZEBARMROMRY-UHFFFAOYSA-N	408.856	5.322	30	1	HKEF	
CCCCOc1cc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2cc1Br	587965928	DTDKMPMRPVHCCP-MDZDMXLPSA-N	413.315	5.709	30	1	HKEF	
CCCCCCC[C@@H](C(=O)OCC)[C@]1(C)c2cc(OC)ccc2CCN1C(C)C	962093224	PJHKRMMNRLOKHZ-WIOPSUGQSA-N	403.607	5.717	30	1	HKEF	
COc1ccc([C@]2(/C=C\N(C)C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963194223	TXCILZSVQNRDBU-SFYJHPEOSA-N	423.560	5.137	30	1	HKEF	
CC(C)(C)[C@@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198791	WTIBAIWYXRJDMK-AHKZPQOWSA-N	414.980	6.753	30	1	HKEF	
N#Cc1cccc(OC(=O)N2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1	1857598735	ZFCVKZUQRYLIEF-UHFFFAOYSA-N	412.489	5.328	30	1	HKEF	
COc1ccc([C@H]2c3c(ccc4ccccc34)OC(=N)[C@]2(Br)C#N)cc1	1857612487	QZVOKKYSHIPQHB-FPOVZHCZSA-N	407.267	5.007	30	1	HKEF	
COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1F	1857621590	UHJSSUXTJTXMLD-UHFFFAOYSA-N	422.452	5.284	30	1	HKEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@H]3OC(=O)C(C)=CC	2356407306	ARPPVIBASXIMRQ-WPYPAFOOSA-N	400.559	5.528	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC=C3[C@@H]2CCCC3(C)C)C1=O	2356433561	NAXWCXIIGZMBKS-AMRWXGPJSA-N	413.602	5.659	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCCC(C)(C)OC)[C@H](C)C1=O	2356504040	CLKKJHWIJFQRRW-TUNNFDKTSA-N	422.606	5.345	30	1	HKEF	
C=C[C@](C)(O)CC[C@@H]1[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@H]2C(C)(C)CCC[C@]21C	2356514329	DCILUYPDJYRJOB-GWSRRZGTSA-N	406.607	5.185	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)C(C)=CC)[C@H]1CCc1ccoc1	2356631713	LPOCEICDLOVGPQ-YBGCIBKWSA-N	400.559	5.471	30	1	HKEF	
C[C@@H]1C[C@H]2[C@]3(C)CC[C@]4(C)C5=CC(=O)C(O)=CC5=C[C@@H](O)[C@H]4[C@@]3(C)CC[C@]2(C)CC1=O	2356698042	BOZCJWOLHFKZQV-UCEUFWKISA-N	424.581	5.083	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1ncn(-c3ccc(F)cc3)c1N2	5503617	YXHIWUDDHCFYPI-DGTHGUPJSA-N	419.544	5.470	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)/C(=C(/C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O	16052266	PCPYFQNISYYIPU-DUKKOGHCSA-N	414.630	5.769	30	1	HKEF	in-vitro
C=CCN1[C@H]2CC[C@@H]1CC(=C(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2	26182501	ZCAJUSLEHCCIDZ-WMPKNSHKSA-N	414.593	5.783	30	1	HKEF	
CCCCCCCCC[S@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1	43381948	WOCSKTREXCZPDR-GDLZYMKVSA-N	406.595	6.669	30	1	HKEF	
CCN(CC)CCCNc1cc(-c2cccc(F)c2)c(C#N)c2nc3ccccc3n12	72109691	LFYFZZMYQWFURZ-UHFFFAOYSA-N	415.516	5.309	30	1	HKEF	
CCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1	72112605	ITCPTFZXZKPPSQ-UHFFFAOYSA-N	416.416	7.081	30	1	HKEF	
CCCCCCCCCc1nc2c3ccccc3ncc2n1Cc1ccc(OC)cc1	72176935	HGMXRWWRUKYVDZ-UHFFFAOYSA-N	415.581	6.935	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC	238735188	QUSRYXPIYOVNID-UFBWDCGHSA-N	418.706	9.260	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255197605	BALNAVKTUKBYSD-VMMQYBFQSA-N	424.713	7.967	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C(=O)OCC)[C@H](C#N)c1cccc(Cl)c1	963237064	GVVSAIJHTKBMEP-BSDZUQITSA-N	410.945	5.062	30	1	HKEF	
COc1ccc(-c2ccc(Sc3ccccc3[C@@H]3CCC(=O)N(O)C3=O)cc2)cc1	1857646299	MYWFFXDRJYVELL-NRFANRHFSA-N	419.502	5.135	30	1	HKEF	
CCCCC=CC=CC=CCCCCCCCCCCCCCCCCCCCC	2356491575	LRHLWLIMTQQMGW-UHFFFAOYSA-N	416.778	11.277	30	1	HKEF	
C=C(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356523228	KUBUYQLXGHBHRJ-XMODXQPJSA-N	424.713	8.377	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C	2356529433	HIDTXJNTPPZHEX-HEWULXESSA-N	424.713	8.853	30	1	HKEF	
C=C[C@](C)(O)C[C@@H](C=C(C)CC[C@@H]1C(=C)CCCC1(C)C)OC(=O)CCC(=O)O	2356577814	SIBMMRHKUQMVJQ-REHUZNOOSA-N	406.563	5.199	30	1	HKEF	
CCCCCCCCCCCCN1C(=O)C[C@@H]2C(=C(N)Oc3ccc(C)cc32)C1=O	206391755	ZLUMDCLPHBNDJR-FQEVSTJZSA-N	412.574	5.321	30	3	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@]1(C)CCn2cnc3ncnc(c32)N1O	14856899	YUVFIHRLMIHDBO-CCKAMSICSA-N	423.605	5.763	30	1	HKEF	biogenic
CC[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	15212919	WCQOVQCOVLYQSA-OSEYQMQZSA-N	405.494	5.297	30	1	HKEF	
CCCC(=O)O/N=C(/C)N1N=C(C)C[C@@H]1c1ccccc1OCc1ccc(F)cc1	40863911	USRVERJQULHNHR-XOASYVKCSA-N	411.477	5.204	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	43737038	MNGYOFNIAOWXIT-PETUGJSASA-N	424.537	5.512	30	1	HKEF	
Cc1ccc(S(=O)(=O)/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1	64516328	LTSDPTOQGJFJJR-DEDYPNTBSA-N	416.951	5.716	30	1	HKEF	
CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2cc(C(=O)OC)c(=O)oc12	64549832	SOQOHSQIFJZZRZ-AZWQULSGSA-N	424.880	5.643	30	1	HKEF	
C/C(=N\N=C1\N=C(c2cc3ccccc3o2)CS1)c1nc(-c2ccccc2)[nH]c1C	71342052	WUUHEPGPVHYPMR-JDQADUQBSA-N	413.506	5.447	30	1	HKEF	
C/C(O)=N\c1cc(/C(O)=N/Cc2cccnc2)ccc1Sc1ccc(Cl)cc1	82170252	SWENCEHMBGZPSN-UHFFFAOYSA-N	411.914	5.999	30	1	HKEF	
O=C1C(CCCCc2ccccc2)=C(CCCCc2ccccc2)C(=O)c2ccccc21	95594808	KBXDNLOLFOYINI-UHFFFAOYSA-N	422.568	7.188	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C\CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C	238778091	XJIWHEYJSIWXQF-NVDAWGFJSA-N	410.730	9.819	30	1	HKEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](C(C)(C)S)CC[C@H]3C)c1	587366031	QMUMZJDZPHSTQK-BEFAXECRSA-N	417.574	7.346	30	1	HKEF	
N#Cc1ccc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c2c1	587784282	ONAPZPAETQTYMN-UHFFFAOYSA-N	415.496	6.271	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)c(OC)c1	1772651285	XGNFTQOUTIVJJL-DHZHZOJOSA-N	416.502	5.514	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC)C4=C(CC[C@H](O)C4)[C@H]3CC[C@@]12C)C(C)C	2356405992	JYFFGOKGYAJZFI-MXLCSIAKSA-N	414.674	6.934	30	1	HKEF	
C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356414577	LIPMGZATIJYXNG-LTSMMKNASA-N	424.669	6.900	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@H]1CC3)C(C)C	2356432450	AYSIOTAFSDKQCL-QLLMJXPXSA-N	424.669	7.332	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CCc3cc(O)ccc3C)C(=O)CC[C@@]12C)C(C)C	2356562870	HEUHMWCGNUTYFR-YDCFWMCUSA-N	410.642	7.273	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O	2356667762	PQYMEPFNTXBFEQ-ZHRRBRCNSA-N	424.493	5.535	30	1	HKEF	
C[C@]1(Cc2cccc(C#N)c2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21	61898755	LKPSRIPMCUPRPL-HSZRJFAPSA-N	406.407	5.697	30	3	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	27299347	BJYLYJCXYAMOFT-SEZLTJOTSA-N	416.646	5.561	30	1	HKEF	
CN(C)CCOc1ccc(C2=C(c3ccc(C#N)cc3)CCOc3ccccc32)cc1	28461064	UWCSERRJXZBZJV-UHFFFAOYSA-N	410.517	5.240	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCC/C(=N/OC)c1nc2ncccc2o1	34803357	OEKJNXNLPAEOIY-WHUSZIJCSA-N	413.606	7.611	30	1	HKEF	
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1	39560664	LOCUPXOKLJKSNB-AWRGLXIESA-N	424.544	5.525	30	1	HKEF	biogenic
CCCCCCCCOc1ccc(-c2cc([C@@](C)(N)CO)on2)cc1C(F)(F)F	103238228	OSFPAKWJVGWVCE-FQEVSTJZSA-N	414.468	5.266	30	1	HKEF	
Cc1ccc([C@@H]2C3=C(N=C4Sc5ccccc5N42)C(=O)c2ccccc2C3=O)cc1	103238741	BKADEFBRDVWWCF-JOCHJYFZSA-N	408.482	5.351	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	257446276	IMWBKGMKWXIXEQ-OQLUQICRSA-N	410.686	7.721	30	1	HKEF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)cc(-c3ccc(C#N)cc3)c1)CC2=O	587471091	YWCFZFROEQYIKX-VWLOTQADSA-N	413.473	5.598	30	1	HKEF	
Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccccc2)cc1	587625554	KGSVNZUFUSYHCA-UHFFFAOYSA-N	423.331	7.679	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587729497	CSIPXGFLBZNMSW-PZPWOCDFSA-N	401.323	5.224	30	1	HKEF	
C[C@]1(CCc2c(F)cccc2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963194925	URVYQSTWJAZUQE-UIOOFZCWSA-N	402.488	5.936	30	1	HKEF	
CC1=C[C@](C)(C=CC=CC=CC=CC=C(C)[C@@H]2O[C@H](C)[C@](C)(O)C=C2C)[C@@H](C)C1=O	2356626499	AWKOIWWVZPOTLM-HEMJVKPTSA-N	408.582	5.814	30	1	HKEF	
CCOc1ccccc1CN1C(=O)c2ccccc2[C@H]1/C(O)=N/C1CCC(C)CC1	4894245	OXVDHSPJHZEJAB-WFHLNLCJSA-N	406.526	5.318	30	1	HKEF	
C=C(C)[C@H]1Cc2c(c(C(=O)[C@@H](C)CC)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1	14585986	KGQQWXVECQTEJR-KBXCAEBGSA-N	404.462	5.274	30	1	HKEF	biogenic,in-vitro
CC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@H](C)CC2=O	15120560	ISUDURLJZPCYDL-HZTFXJDUSA-N	412.570	6.459	30	1	HKEF	biogenic,in-vitro
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CCCCCC2=O)C(C)(C)CCC1	27891353	FIBXCVQUVIBDBF-BKVKDVAFSA-N	406.610	7.547	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C	35860572	WOOKNJANWWBKHW-YCVNPABFSA-N	414.674	6.527	30	1	HKEF	biogenic
CCCCCCCCCCCCCC[P@@](=O)(O)Oc1ccc2ccccc2c1	43100026	LSSDPQMBLNLIAF-UHFFFAOYSA-N	404.531	8.105	30	1	HKEF	
O=C(Nc1c(F)cccc1F)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F	68575010	BUADEWDDGWVUEU-UHFFFAOYSA-N	412.280	5.192	30	1	HKEF	biogenic
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)Cc1cccc2ccccc12	103223848	ZONYRESIFZJCPA-KGHXIURJSA-N	418.533	5.238	30	1	HKEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si]1(C)CCCCC1	195479687	VHGPOTYBZSPMNT-PUHDZGQXSA-N	408.658	5.785	30	1	HKEF	
C=C(C)CCc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)cc3)coc12	238739458	KVMNRGIWAGISRT-UHFFFAOYSA-N	406.478	5.594	30	1	HKEF	
C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	238753403	WYSHMFALCILQPO-CSZIKGDVSA-N	424.669	7.188	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CCC5=C(C(=O)CCC5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	238783611	WBPZBQQWODTWOX-YZZONZIWSA-N	424.713	8.521	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC	587480250	OEAHXFLENPADDS-JOCHJYFZSA-N	408.494	5.353	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)c(C(C)C)c1	587917376	IQDNFVIMUDIQCI-UHFFFAOYSA-N	410.682	5.476	30	1	HKEF	
Cc1cc(C)c2nc(O)c([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2c1	963187234	IBZPVGILZZMMER-BDYUSTAISA-N	419.528	5.770	30	1	HKEF	
COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)cc2)cc1	1857650189	FFNHDHYZIADHOO-VFLBTRNGSA-N	410.473	5.314	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CC=CC(C)(C)OC)[C@H](C)C1=O	2356448637	KHLSTGAGUBFXRF-TUNNFDKTSA-N	420.590	5.121	30	1	HKEF	
CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C	2356574951	UYRFYSXXHBUZRL-XMODGQSNSA-N	424.581	5.847	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)C=C[C@@]34C)[C@H]12	2356598254	KWSAGEUCYXRPTA-RYIHONRDSA-N	424.713	7.801	30	1	HKEF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356598931	GNGRJSXLQYQGKU-KZFLPUHTSA-N	412.614	5.778	30	1	HKEF	
C=C[C@](O)(C(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356629917	VJZMDHUFPFDPDV-CNTUGCFISA-N	400.647	6.136	30	1	HKEF	
CCCCCCC=CC[C@H](CCc1ccccc1)C[C@H](CCCC(=O)O)CNC	2356649745	XUONMTFCLYQSQB-RPBOFIJWSA-N	401.635	6.633	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1C[C@H](OC(C)=O)O[C@H]1OC(C)=O	2356655277	DQENVRIDXFEYAZ-CJMYXUIASA-N	404.547	5.300	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C	2356774630	AGPAIMHVURAKMU-BJGSHPMUSA-N	414.674	6.766	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356794026	KWNBMSBNWWKDPT-AYKYHOELSA-N	414.674	6.814	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)c(-c2cccnc2O)cc1O	2356840168	MOFKMHCZSXGRKR-SJCIARIUSA-N	407.554	6.207	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C\C=C1\CCC[C@]2(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]12	43768022	JWUBBDSIWDLEOM-ORQFZKNCSA-N	400.647	6.734	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	71789427	OFHCOWSQAMBJIW-AOMMFBHHSA-N	400.647	6.590	30	1	HKEF	
CCCCOCCCNc1cncc(Oc2ccc(-c3ccc(C#N)cc3)cc2)n1	82068632	KFCMPWQRIMKIFK-UHFFFAOYSA-N	402.498	5.426	30	1	HKEF	
CCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1	98082162	GVWSSMHSGVZROR-XHLNEMQHSA-N	422.613	7.307	30	1	HKEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)/C1=C/C=C\CCCC(=O)OC	137452738	BNXCVOWNZJJUQP-IZWGEONWSA-N	422.949	5.346	30	1	HKEF	
Brc1ccc(/N=C/C=C/C/C=N/c2ccc(Br)cc2)cc1	169688714	JXWZKOLLYYJJFE-CDTQMQAUSA-N	406.121	6.263	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195104570	MFINEIJGUPALCZ-WBAQKLHDSA-N	408.658	6.111	30	1	HKEF	
CCCCOC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)C1=O	210995033	XGHYSICSWSEAKO-CMEURUHUSA-N	400.559	5.840	30	1	HKEF	
C=CC(C)(C)c1cc(-c2coc3c(O)cc(O)cc3c2=O)c(O)c(C=C(C)C)c1O	238777411	AYXONBHCJDVMKY-UHFFFAOYSA-N	408.450	5.169	30	1	HKEF	
CC(C)COc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587190631	KVGWECKYTMUTTK-ZDUSSCGKSA-N	414.303	5.372	30	1	HKEF	
N#Cc1cc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc2cc1C(F)(F)F	587243527	FRIAEFGHYIWURM-UHFFFAOYSA-N	406.367	5.373	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)c(Cl)c2)N1	587720951	ULKSEEFAWUBWTR-MGNBDDOMSA-N	411.677	5.072	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587801511	LBZLKDGRZZVFLF-YEJXKQKISA-N	420.322	5.175	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(C(F)(F)F)cc1F	587892698	LEHTYLIZAITFRD-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
Fc1cccc2c1[C@](c1ccc(C(F)(F)F)cc1)(C(F)(F)F)N1CCC[C@@H]1C2	963115934	WLUAUXFSHMFWMD-CRAIPNDOSA-N	403.341	5.671	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356576346	WYSHMFALCILQPO-KMBIHUDNSA-N	424.669	7.188	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C)C(C)C	2356601536	YTSVAFZAKQPEGC-JTLXGGLASA-N	412.658	6.686	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H](OC(=O)C(C)=CC)[C@H]1C3	2356697192	MVZBZTPRPXSZCI-GBUVEFCVSA-N	400.559	5.528	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCn1c[n+](C)c2ncnc(N)c21	2356850288	PPCBHTAMQFLZHZ-QFIPXVFZSA-N	422.641	5.674	30	1	HKEF	
CCCCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC	14087785	VUQBKCRUAMCKBV-UHFFFAOYSA-N	421.622	6.988	30	1	HKEF	
CCc1nc(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c[nH]1	28604157	NPLPHZCUFCKWRE-UHFFFAOYSA-N	420.879	5.540	30	1	HKEF	
COc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1F	33721500	AVHKYPAXEWRMIX-CFRMEGHHSA-N	421.453	5.109	30	1	HKEF	
Cc1ccc(C/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)cc1	34860412	YGQAUNJUMTVZJI-RPBOFIJWSA-N	423.516	5.544	30	1	HKEF	
CCOc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1	58468637	ULQNAQGVZXNYDA-UHFFFAOYSA-N	408.501	6.336	30	1	HKEF	
C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(c4cncc(C(F)F)c4)=CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	141044483	DCGVSYZCKBZIIT-HHWJFXKZSA-N	409.520	6.566	30	1	HKEF	
CCCCCCCCCCc1c(C)c2cc3c(c(O)c2oc1=O)OC(C)(C)CC3	473112806	DKBQAARTCDGDDI-UHFFFAOYSA-N	400.559	6.594	30	1	HKEF	
C[C@H](c1nc2cc(F)c(F)c(F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129825	LRYCKCYQHQDTRV-GSVOUGTGSA-N	400.685	5.315	30	1	HKEF	
CC12C=CC(C(=O)O[C@@H]3CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@@H]6[C@H]5CC[C@@]34C)(CC1)CC2	2356331796	REACBNMPQDINOF-SOAHOUCQSA-N	422.609	6.177	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(O)=C(C)C(=O)C3=O)[C@]1(C)CCC[C@H]1C	2356342779	GLYMAVAIGBFVIQ-MELYYARASA-N	424.537	5.648	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C(=C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356444298	RJRCACRXYJZOGV-AAKNJBESSA-N	410.686	7.865	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=NO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356529646	OHVJEOXDVIFIPO-LKGWFGLDSA-N	413.646	7.037	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356625215	DXRQGUZNECLSAC-SBQHEFAXSA-N	412.702	7.635	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356793077	HABFMUPGXCLVOW-HOLWEHHSSA-N	416.646	5.347	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1F	3810086	NKOYFZVBKCJNED-RQJQXFIZSA-N	412.589	5.825	30	1	HKEF	
CCCCCCCCCCOc1ccc2c(c1NC(=O)C(C)(C)C)OCCC2=O	14286202	LSJKXHRFYSUPSC-UHFFFAOYSA-N	403.563	6.156	30	1	HKEF	
N#Cc1cnc2c(F)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1	14977343	GRPUCYCKBBWGEO-UHFFFAOYSA-N	410.815	5.117	30	1	HKEF	
CCCCCCCC[C@H](C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C	36349791	NTYMBFYAPNSUMM-IBGZPJMESA-N	404.595	7.331	30	1	HKEF	
CCCC/C=C\C/C=C\CCCCCCCCC(=O)O/N=C/c1ccc(F)c(F)c1	40584187	JDGDRTBDFSNORN-PKKOXBEPSA-N	419.556	7.655	30	1	HKEF	
CCCCCCCCCCCC(=O)NCCOC(=O)COc1ccc(Cl)cc1	43589863	XSCTTWKXKFZMRJ-UHFFFAOYSA-N	411.970	5.299	30	1	HKEF	
COc1ccc(C(=O)c2ccc(/N=C/c3ccc(C(F)(F)F)cc3)cc2)c(OC)c1	49803428	PZSYQTXLRPEGNL-MZJWZYIUSA-N	413.395	5.704	30	1	HKEF	
C/C(=N\OCCN1CCCC1)c1ccc(Nc2c3ccccc3nc3occc23)cc1	72108756	ZAMKIZGEORLKRB-MTDXEUNCSA-N	414.509	5.561	30	1	HKEF	
CN(C)CCNc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)c2nc3ccccc3n12	72108867	HOLYRGDLLSFQME-UHFFFAOYSA-N	423.442	5.018	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O	85775998	IULLONOWHWWBGW-LQUHTZLUSA-N	408.626	7.937	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3sc4ccccc4c3C)cc2=O)C(CC)(CC)C1=O	102808305	BUURJOXNPUZXFD-UHFFFAOYSA-N	408.519	6.150	30	1	HKEF	
C=C[C@@H](C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137556405	UMHJCXIQRFCNLE-YNJOKVHXSA-N	414.718	7.881	30	1	HKEF	
N#Cc1cc2nc(-c3cc(Br)ccc3Cl)[nH]c2cc1C(F)(F)F	586979923	GKZWBKQTIBWYOG-UHFFFAOYSA-N	400.585	5.536	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587066563	DVSQVGVSMSFHQM-UHFFFAOYSA-N	413.624	5.706	30	1	HKEF	
CC(C)CCOc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br	587186960	BORBYLHDFXIGJV-CQSZACIVSA-N	412.331	6.044	30	1	HKEF	
C=CCCCCCCCCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587658354	MQCVCDUJFQDMMZ-UHFFFAOYSA-N	406.501	6.150	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1N1CCCCC1	963186987	HEADZYDVKDBCNR-NSOVKSMOSA-N	407.561	5.889	30	1	HKEF	
COC(=O)CC[C@@]1(C)CCCC[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963193180	LFNFRPOCJZYBKD-WYMJOSIYSA-N	416.565	5.538	30	1	HKEF	
N#CCc1ccc(Nc2ncnc3ccc(-c4ccc(-c5ccccc5)cc4)cc23)cc1	1772604905	LOQFSQQJJHKAOI-UHFFFAOYSA-N	412.496	6.773	30	1	HKEF	
C=C(CCCC(C)=CC=C[C@H](C)CCCc1ccoc1)C[C@@H]1OC(=O)[C@H](C)[C@H]1O	2356306760	RJBUJQUSGFZAMF-FPVCRCAZSA-N	400.559	5.780	30	1	HKEF	
CCCCCCC[C@@H](CC=CCNC(=O)CCC(=CCl)C1=CCCCC1=O)OC	2356428337	HVPYAVXGYQMIII-NRFANRHFSA-N	424.025	6.007	30	1	HKEF	
C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(C)(C)O2	2356687489	RRKLBKSPTQQBOO-GCVWOIISSA-N	412.614	5.921	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@]2(COC3(C=CC(=O)C=C3)C2)O1	2356736796	PQIGSVPFTWKKNS-GSLIJJQTSA-N	418.618	5.820	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@]2(C)[C@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356759899	IGASNOHRARMJJN-WSAILGMDSA-N	423.649	5.798	30	1	HKEF	
CC(=C1C(=O)C[C@H]2[C@@H]1C2(C)C)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	2356779320	QXVBNKXGFYPLER-OZXSUGGESA-N	415.577	5.154	30	1	HKEF	
CC(=C1C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	2356779321	QXVBNKXGFYPLER-ZEQKJWHPSA-N	415.577	5.154	30	1	HKEF	
COc1ccc([C@@H]2CC(=O)C(c3ccc(Cl)cc3)=CN2Cc2ccccc2)cc1	199716379	WNWXEJIGKCGGLU-DEOSSOPVSA-N	403.909	5.906	30	3	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C/C(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O	3796980	DRNWXIXKGVAGPM-ZGBWKYLASA-N	412.614	5.401	30	1	HKEF	
O=C1CCCC=C1[C@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1	8606175	XEYGDIOMDPUJAN-HHHXNRCGSA-N	412.529	5.426	30	1	HKEF	
CCCCSC(=S)C1=C(Nc2ccc(Cl)cc2Cl)CC(C)(C)CC1=O	84653644	TXMNKAJWOCTSSJ-UHFFFAOYSA-N	416.439	6.909	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2O)CC[C@](C)(CCCC(C)C)O3)cc1	95587804	DILIQMRPUDHWTP-CNXGWSFGSA-N	408.538	6.207	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(C=O)ccc3O)c2O)O1	95589331	QAPVRJDACKNXKJ-ZRFNAWPJSA-N	418.489	5.717	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCCC(C)C	102191816	BNYPZWFLESHHNE-FQXFZFBGSA-N	412.746	10.397	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)c(OC)c1	103874166	UFUHZYYSZHQYLH-APWMPYESSA-N	419.477	5.066	30	1	HKEF	
C=C(C)C[C@]1(c2ccccc2)CCN(C(C)(C)c2cn(-c3ccccc3)nn2)C(=O)O1	114984140	NGZAMCWHHYZIFK-VWLOTQADSA-N	416.525	5.206	30	1	HKEF	
C=C[C@@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@@H]1C5	195224134	NYUYVIKMHKPBCR-GLALLKNESA-N	412.533	5.183	30	1	HKEF	
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3cccc([C@@H](O)CCO)c3)CCC[C@@]21C	299834073	TVRMNDZKYAHLGM-GRVSVOIOSA-N	424.625	5.503	30	1	HKEF	
CCCCCCCCCCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586992373	VZLNNGXVGWDKOZ-UHFFFAOYSA-N	401.550	7.225	30	1	HKEF	
C[C@@]1(c2ccc(C#N)cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325904	HMEFSVQBJMREIJ-GMAHTHKFSA-N	407.828	5.331	30	1	HKEF	
C=C(Cl)COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587683230	OFEDYNVHPHMMFK-ZUOKHONESA-N	424.741	5.517	30	1	HKEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC	587802234	QIANBKSBMJTMJD-LRTDBIEQSA-N	404.323	5.339	30	1	HKEF	
CCOc1ccccc1C(=O)Nc1ccc(C)cc1C#Cc1cc(Cl)ccc1OC	587901151	WWCLLEUTNJDNPI-UHFFFAOYSA-N	419.908	5.708	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C\NC(=O)OCc2ccccc2)cc1	587906077	QUJJRZJUULQGKB-NXVVXOECSA-N	417.892	5.646	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(C(F)(F)F)c1	587913826	JXKYUPAUXVAKAL-UHFFFAOYSA-N	416.826	6.346	30	1	HKEF	
N#Cc1ccc2c(c1)c(Oc1c(Cl)cccc1Cl)nn2-c1ccc(C(=O)O)cc1	1772640204	CJMDTYABDMAZLX-UHFFFAOYSA-N	424.243	5.694	30	1	HKEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@H](C)[C@H]21	1772646030	HNFRQOINAHFFTK-KNHNJTJKSA-N	422.443	5.175	30	1	HKEF	
N#Cc1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1	1857652969	FSRASBZAZXIVFM-QFIPXVFZSA-N	415.474	5.237	30	1	HKEF	
CC(C)CCn1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1CCC(C)C	1857753277	KSGVOGNBFMIWRJ-WGDLNXRISA-N	404.558	5.621	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@H]1C	2356341624	SYNMJXGOQICKSJ-BDZOLGNKSA-N	420.681	7.929	30	1	HKEF	
C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356405816	FMTNXOIHNICEJZ-GHZBUWTKSA-N	424.669	6.900	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C	2356463455	ZXFOHODDTUTXQT-GVAMXFROSA-N	412.658	6.734	30	1	HKEF	
C(=Cc1cc2c(cc1N=Cc1ccccc1)N[C@H](c1ccccc1)C2)c1ccccc1	2356739610	NNHUHSLDRWWVTG-NDEPHWFRSA-N	400.525	7.317	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1CC3=O)C(C)C	2356762424	XNNFSCUGVQFHNA-PINNBNCWSA-N	412.658	6.878	30	1	HKEF	
CC(C)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	5822625	JMXOLUGCTHVZRO-UTHWKXIRSA-N	414.630	5.760	30	1	HKEF	
C/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O	27087841	KMVVZYXZQZSYLJ-OIGYVUSJSA-N	421.711	5.348	30	1	HKEF	
O=C(/C=C/c1ccc(SCCCCCCN2CCNCC2)cc1)c1ccccc1	40918329	RCQWAEOROJXOGK-NTCAYCPXSA-N	408.611	5.140	30	1	HKEF	
O=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccccc2)CCCO1	59052053	KLDTZWSFXGRWDS-HIXSDJFHSA-N	403.519	5.203	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	136829780	IPRRCLUFQNXFGA-XXPUDMTESA-N	410.730	9.985	30	1	HKEF	
C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](CCCCCCCC)[C@]4(C)CC[C@H]32)OC1=O	195287856	HGNUUNGSZFJGMX-RDMXKPDNSA-N	400.647	7.468	30	1	HKEF	
C=CCCC/C=C(/C)[C@H](OCc1ccc(OC)cc1)[C@H](CC/C=C(/C)C(N)=O)OC	195487915	YWGOIDINQSMEMC-JMNQZPRRSA-N	415.574	5.110	30	1	HKEF	
CON=C(c1ccc(Cl)cc1)c1cccc(COc2ccc(C(F)(F)F)cc2)c1	472818077	KRGWLSZROYJMDK-UHFFFAOYSA-N	419.830	6.337	30	1	HKEF	
C[C@H](CC#N)[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337952	SMNAUENUWJCHKR-AWKKRCEGSA-N	419.427	5.475	30	1	HKEF	
N#Cc1cccc(-c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587570524	JEMXFBBKTSPAOV-SQHAQQRYSA-N	419.436	5.634	30	1	HKEF	
CCCCCCCCCc1[nH]c2cccc(F)c2c1C(=O)N[C@H]1CCCCC1=O	587634595	ADVBIUPTYZYRSD-SFHVURJKSA-N	400.538	5.842	30	1	HKEF	
Cc1ccc(Cl)c2c1[C@]1(CCO2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188896	BJFBZLUJMHMVPO-BVAGGSTKSA-N	414.936	5.798	30	1	HKEF	
Cc1nc(C(C)(C)C)sc1[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963203096	KVXWLIBXTBJVRZ-BKMJKUGQSA-N	415.606	6.136	30	1	HKEF	
O=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](C(F)(F)F)C1	1857565018	KSYFKIBIISTHHY-NSHDSACASA-N	405.260	5.239	30	1	HKEF	
CC(C)(C)CN1C[C@@]2(CCC[C@H](C(C)(C)n3cnc4ccc(C#N)cc43)C2)OC1=O	1857570329	UGSQLTIKNXWNRE-UUOWRZLLSA-N	408.546	5.070	30	1	HKEF	
C=C1CC[C@@H](OC(=O)C(C)=CC)C(C)(C)[C@@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	2356413618	GMBBGFBVKLTENF-ZJSXRUAMSA-N	406.522	5.425	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCCCC(C)C)C(=O)[C@H](C)CC1	2356451501	IBDKIMFTQKVVHK-HPUZDQILSA-N	404.723	9.157	30	1	HKEF	
CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356478452	FMFAICDKESPFNH-BFWYBCOVSA-N	414.674	6.814	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(C)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2356514341	DKEYBVYGENRHLN-BXKMTCNYSA-N	422.521	5.909	30	1	HKEF	
CCCCCCCCCCCCCCSC1=C(O)C(=O)c2cccnc2C1=O	43411872	HXRGELCUONXGKO-UHFFFAOYSA-N	403.588	6.665	30	1	HKEF	
CCCCCCCSc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1	49723109	RBNSCXDJSDGRHH-DVECYGJZSA-N	420.062	6.657	30	1	HKEF	
CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)ccc2C1	72114392	YNCROYLESYGTGO-HXUWFJFHSA-N	409.533	5.144	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)CCCCc1ccc(O)c(O)c1	85611332	PLGBEKOEYNTIDJ-UHFFFAOYSA-N	404.635	7.861	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	118936929	UWHKELQKZGZXIE-JXEXRLQGSA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@H]3CCCCO3)C[C@]12C	142104958	DNSAXSFAXNOXPE-ARHDZEQNSA-N	414.586	5.245	30	1	HKEF	
CCCCCC/C=C/CCCCCCCC/C=C/CCCCCCCC(=O)OC	238735179	YUWANOAKLVPZPZ-RVZFGSRTSA-N	406.695	9.094	30	1	HKEF	
O=C(c1ccccc1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12	587634197	UJTFNRDMFVJBOU-UHFFFAOYSA-N	407.260	5.827	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(CSc2ccccc2C(=O)O)cc1	587919547	QERLOXKPYPUHKU-UHFFFAOYSA-N	408.906	5.739	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc2c1	587956732	VNKUMYZQUDGASO-GOSISDBHSA-N	402.295	5.572	30	1	HKEF	
C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	653805768	JAVSJRPHVHZFOI-LQNLNTRJSA-N	424.713	8.255	30	1	HKEF	
O=C1C(O)=C([C@@H](c2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)c2ccccc21	1772655466	CHKHITCFNJDQBB-NRFANRHFSA-N	413.860	5.845	30	1	HKEF	
CCCCNC(=S)N1C/C(=C\c2ccccc2C)C(=O)/C(=C/c2ccccc2C)C1	1857553853	XSPCGWOZNZSUHY-DFEHQXHXSA-N	418.606	5.330	30	1	HKEF	
CC(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1	1857556391	QFUVOWCWLWLPLV-QZMUEMGWSA-N	417.553	5.190	30	1	HKEF	
CC(C)(C)c1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1	1857570899	XAEMRWHYVDTZIJ-OGLMXYFKSA-N	423.516	6.596	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC(=O)CC(C)(C)O	2356483483	LJDYLLNFUNWTLY-KDQNBIIMSA-N	414.630	5.913	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356581409	VQIMWWKEEWJICR-OHJAZBJNSA-N	414.674	6.526	30	1	HKEF	
C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@H]1C	2356638747	PEVBPRIVSRIENZ-UKKKRKTLSA-N	424.669	7.022	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H]1O[C@H](OC(C)C)CC1=COC(C)=O	2356638933	XMYJMCJXUWUUNU-FYAAGUIMSA-N	418.618	6.552	30	1	HKEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(O)=C1C(=O)[C@@H]([C@@H](C)CC)N(C)C1=O	2356733658	MGZPBOOSKMHNIE-ZIJIDRORSA-N	413.602	5.465	30	1	HKEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(Cl)cc1	29489765	XUWSZDCODJXLQP-QGZVFWFLSA-N	402.976	5.262	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCSc1ncc(-c2cocn2)o1	43450696	KWDKKDALDWOFIU-KTKRTIGZSA-N	404.620	8.069	30	1	HKEF	
Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc4ccccc4c3)cc2)cc1	73224778	DETVRDCVIZDCPT-WGOQTCKBSA-N	415.493	6.092	30	1	HKEF	
CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)C	96932798	ILPYSSOCWOLYNB-UHFFFAOYSA-N	419.740	5.826	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)/C1=C(O)\C=C\c1ccccc1	102943626	FHECBCWIVGBBEG-SZFOBQCWSA-N	406.522	5.893	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	119254247	UWHKELQKZGZXIE-SHNZVLNGSA-N	410.686	7.987	30	1	HKEF	in-man
C[C@]12CC[C@H]3[C@@H](C[C@H](n4nccn4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	141109806	PXOMADIPQUCVPF-ZARSMZIXSA-N	414.553	5.050	30	1	HKEF	
C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC=C1C3=CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]3(C)CC[C@@H]12	255262242	RFBJODRPWDQHGR-HFLKTIQXSA-N	424.713	8.111	30	1	HKEF	
O=[N+]([O-])c1ccc(F)cc1OCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587159725	VMACYHYWOIMLSO-UHFFFAOYSA-N	423.244	5.227	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)cc2F)[nH]c2ccsc12	1857582428	HTMRBSMZKHXNFT-UHFFFAOYSA-N	415.453	5.148	30	1	HKEF	
CON/C=C(\C=Nc1ccc(C(F)(F)F)cc1)c1ncc(C(F)(F)F)cc1Cl	263592159	GAZIEPZWVIOCPM-FFAVJCDJSA-N	423.744	5.667	30	3	HKEF	
CCCCCCCC#CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	43620375	AKFWVGROCRCMPX-UHFFFAOYSA-N	415.618	6.502	30	1	HKEF	
COc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1O	64532086	BYBXGUNNOYBEII-HYARGMPZSA-N	410.922	6.379	30	1	HKEF	
CCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)n[nH]1	84688867	SEDSADLVFGTSER-UHFFFAOYSA-N	417.509	5.372	30	1	HKEF	
COc1ccc(/C2=C\C(=O)/C(C)=C\C3=C[C@H](C)C[C@@]34OC(=C(C)C4=O)CC2(C)C)cc1	96928272	KIBNXWMVTBEXSI-XFAQCIRXSA-N	418.533	5.602	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(C)s1	103873722	BZPWFERGVFNKOX-XMGGNUPJSA-N	410.333	5.190	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[C@H]1CCCCO1	139245612	HJBFKCBQEVRXLS-AIOHJFOTSA-N	414.586	5.247	30	1	HKEF	
CC(C)[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	169316713	KZNKAMDCACYYRB-AQPZWPOPSA-N	412.577	6.650	30	1	HKEF	
CCCCCCCCCCC(CCCCCCCCCC)[C@@H]1C[C@H](C)CC[C@H]1C	238757054	UPYOZECJBFFKFT-LSMIHOHGSA-N	406.783	10.737	30	1	HKEF	
Cc1cc(-c2nc3c(C#N)cccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1	587062618	YKOQTLVTIGFZCI-UHFFFAOYSA-N	412.884	5.165	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3ccccc3-c3ccc(F)c(F)c3)nc2c1	587145505	LWBRWRDFLWNTAL-UHFFFAOYSA-N	410.221	5.809	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587404638	GMUZWORPMFCHPF-AMGIVPHBSA-N	413.646	7.782	30	1	HKEF	
CCCCCCCS(=O)(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587407912	CRDHHXNDSRZDBR-QFIPXVFZSA-N	415.555	5.028	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1c(C(C)(C)C)[nH]c3ccc(C#N)cc13)CC2=O	587481710	HJGZBOIKQZEHKL-NRFANRHFSA-N	402.494	5.702	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550917	ZIJVWANJNHDIRZ-KPDCDPCYSA-N	405.837	5.073	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602677	KWKBVWXDEGLKAE-LADGPHEKSA-N	410.554	7.033	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625403	HPSKKVICLMOVLZ-UHFFFAOYSA-N	423.143	7.051	30	1	HKEF	
COc1ccc(Cl)cc1C#C/C=C1\CC[C@H](c2cccc3ccccc23)C(=O)O1	587899436	DBEBKQUNYKPQGM-LPMBFVOQSA-N	402.877	5.858	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc(C#N)cc21	1857636353	DCEVGGRZTCCXJW-UHFFFAOYSA-N	409.574	5.212	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C(=C)CCC(C)C)C[C@H]1O	1911578208	APGCRUYOWULISL-PABLXAJXSA-N	412.658	6.756	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2C(=O)C=C2C[C@H](O)CC[C@]21C)C(C)C	2356526918	PAWKTODBCBHWRN-GUUNXTRESA-N	412.658	6.590	30	1	HKEF	
C=C1[C@H]2CC=C3C(=CC[C@]4(C)C3=CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)[C@@]2(C)CC[C@H]1O	2356801496	ROFASVKEULJYHH-FHXRMKTFSA-N	408.670	7.641	30	1	HKEF	
N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F	13678271	XXRKXVKJMSIZSM-UHFFFAOYSA-N	400.310	5.232	30	1	HKEF	
C=C1C(C)(C)[C@]2(Cl)C(Cl)(Cl)C(Cl)(Cl)[C@@]1(Cl)C2(Cl)Cl	30729483	LVJGHULVGIFLAE-NKWVEPMBSA-N	411.798	6.073	30	1	HKEF	in-vitro
CCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)cc1	42920570	YDJZXYKBDQEICO-AOYPEHQESA-N	420.634	6.097	30	1	HKEF	
CCCCCCCC(=O)CC[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)OC(C)C	59868433	XXUPXHKCPIKWLR-TYMWKDRKSA-N	424.622	5.122	30	1	HKEF	
C[C@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2ccc(F)c(Cl)c2)CC(C)(C)C1	72180296	VSOREGYHYVEMLG-KBPBESRZSA-N	405.901	5.607	30	1	HKEF	
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H]1C=C(C)CC[C@@H]1C(=C)C	86051710	ZJVXDMICLAHVAH-GHCQBHLISA-N	410.730	10.007	30	1	HKEF	
CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC)[C@H]2c1ccc(C(C)(C)C)cc1	95577043	PFFYWZYGIPXODD-UZUQRXQVSA-N	409.570	5.541	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C	96014444	QXDHYSHOINNEAZ-RFEWLXRVSA-N	412.702	7.945	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(/C=C3\Oc4cc(O)ccc4C3=O)ccc(O)c2O1	205372016	GOYFIGNIEXZSOK-AOLPSBPOSA-N	404.462	5.625	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2c1	587018113	VPCQKQKLHQYCHS-UHFFFAOYSA-N	416.691	5.036	30	1	HKEF	
CCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359098	ZMFAFWDEJZPAGZ-RSXGOPAZSA-N	412.545	7.180	30	1	HKEF	
N#CCC[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505730	VIHWNGCLLFHMOQ-QFIPXVFZSA-N	410.311	5.492	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2cccc(C#N)c2)N1	587731672	JCOMGGAVIOJLPJ-QKFKETGDSA-N	421.313	5.750	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC=O)(Cc2ccc(F)cc2)N1	587737782	ZVECFZZMWOKMKS-SPLOXXLWSA-N	422.313	5.069	30	1	HKEF	
CC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587815642	OAEDEODHVHXURH-ZJBFRUTPSA-N	402.307	5.010	30	1	HKEF	
CCOC(=O)/C=C/c1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587906740	QQZDLXHZCWUWMJ-RQZCQDPDSA-N	416.904	5.992	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(OC(C)C)c(Cl)cc1Cl	587942899	FNOVMOSLCMTOHN-UHFFFAOYSA-N	418.320	6.509	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)[C@@H]1CCCCN1	963199923	ZOUHPAZKMCAHJZ-PKTNWEFCSA-N	407.561	5.195	30	1	HKEF	
CCOc1cccc2[nH]cc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c12	963202974	JCAVTOLRWNPNDB-SHQCIBLASA-N	407.517	5.779	30	1	HKEF	
C=CCO/N=C1\C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC)[C@@H]2CC[C@@]1(C)C3	1857573040	ZRWZKGCBMHCBPT-OMQAFMCTSA-N	401.591	5.911	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C	2356573432	NEUGPJADIYLTOQ-GUCXSOLJSA-N	414.674	6.766	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356603591	GDTCMKSKBJMNJH-JEHXDYKXSA-N	414.674	6.814	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C	2356630266	IYPOYTOMWGNYHY-DVQLMWBZSA-N	414.630	5.747	30	1	HKEF	
C=CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@@H]12	2356657312	AZZVQRJUIXNDDK-ZXLUMWJMSA-N	424.669	7.532	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	2356665082	SGXIARVAFULGHK-XPVMCESESA-N	424.713	8.543	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@@]21C	2356845096	OBGLEPCIGIZISG-NACWMAHOSA-N	414.630	5.411	30	1	HKEF	
C=CCNc1nc(Nc2ccc(OC)c(OC)c2)c2sc(-c3ccccc3)cc2n1	61906849	OGQPTKKACVGYTM-UHFFFAOYSA-N	418.522	5.717	30	3	HKEF	
CCCCCCCCNC(=O)Cc1ccc(OCc2ccccc2)c(OC)c1OC	43273711	XZGVDCKCVLMLKZ-UHFFFAOYSA-N	413.558	5.302	30	1	HKEF	
CCCCCCCCC[P@@](=O)(OCC)OCc1cccc(Oc2ccccc2)c1	43860562	GCLXEWNXWRZDME-GDLZYMKVSA-N	418.514	7.976	30	1	HKEF	
CN1[C@@H](c2ccccc2)[C@@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccccc1	49034113	VMOGHIXUNRFKBX-XPCWZZLQSA-N	410.561	6.404	30	1	HKEF	
O=C1C(O)=C([C@H](Sc2ccccc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	95598033	IZYYIUUIMTYEQL-HSZRJFAPSA-N	417.442	5.320	30	1	HKEF	
COC(=O)[C@@H](/C=N/c1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl	169687951	UMFOIUUTTZKMLD-BSPLCJJJSA-N	405.203	5.375	30	1	HKEF	
CC1(C)Oc2cc(C34C[C@H]5C[C@@H](CC(CC#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	299858373	GLVPPVKRJRPLAK-CFAPIQJMSA-N	421.581	5.559	30	1	HKEF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C/N=C\c1ccc(O)cc1O	473136183	NRDMNBXHLHDNTO-MDFXGIAESA-N	405.582	6.351	30	1	HKEF	
Fc1cc(Br)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1	586910893	SZNFVMYENBCGHC-LJQANCHMSA-N	423.326	5.114	30	1	HKEF	
C[C@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129493	LKAKONQNDDNJJL-SCSAIBSYSA-N	415.700	5.311	30	1	HKEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1O	587795692	IXDISXRGQKWAFV-MPBGBICISA-N	420.322	5.045	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=C(c2ccccc2)c2ccccc2)cc1	587905953	OAKRTVSHMJUWNS-UHFFFAOYSA-N	420.939	7.337	30	1	HKEF	
COc1ccc([C@@]23O[C@H]2C(=O)c2ccc4c5ccccc5n(C(C)C)c4c2C3=O)cc1	1857542872	JUFLZVPRQNOHGU-UIOOFZCWSA-N	411.457	5.057	30	1	HKEF	
CCCC[C@H](SCCC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857619634	LXNCTMSXSOCVSC-WZFXNCRWSA-N	420.575	5.641	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356331905	VKIRCURQURVPKO-AAZPUSAQSA-N	416.646	5.539	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@H]3CC[C@H]12	2356711913	FWIXCTBWSREQHZ-BOTHOIAWSA-N	412.702	7.635	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356745348	UPVQGMIOQKFPCI-FXIQZNIESA-N	412.658	6.590	30	1	HKEF	
O=C1C=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1	36388359	NBSQATQZTDGPEX-LJQANCHMSA-N	406.884	6.588	30	3	HKEF	
C#CCN(Cc1ccc2nc(-c3ccccc3)c(Cl)nc2c1)c1ccc(F)cc1	1653542	UROGRUMXMWCOJF-UHFFFAOYSA-N	401.872	5.729	30	1	HKEF	
Cc1ccccc1-c1cc([C@@](O)(CCc2ccccc2)c2cncn2C)ccc1C#N	13488774	SEZMKJCYZBSCJV-MHZLTWQESA-N	407.517	5.136	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1cccc(Cl)c1	53314216	MUKWRNNOBZHKTG-MAIZJUNESA-N	423.041	5.937	30	1	HKEF	
COC1=CC(=O)C(O)=C(CCCCCCC/C=C\CCCCCCCC(=O)O)C1=O	85773142	ADECHVGDPIBMSZ-IHWYPQMZSA-N	420.546	5.583	30	1	HKEF	
CN1[C@H](c2ccccc2)[C@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@H]1c1ccccc1	299812776	VMOGHIXUNRFKBX-RQNVWYSMSA-N	410.561	6.404	30	1	HKEF	
C=CCc1cccc2nc(/C=C\c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)[nH]c12	587087453	QYHHDHIOKXOVOA-SEYXRHQNSA-N	423.347	6.322	30	1	HKEF	
C[C@]1(C(F)(F)[C@H](F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326091	AFIRLHWZESUTLQ-PVAVHDDUSA-N	422.296	5.185	30	1	HKEF	
COc1cccc([C@@]2([C@@H](CC#N)c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1	587386640	KXLMCLMNFUSKNN-BKMJKUGQSA-N	412.489	5.144	30	1	HKEF	
CCCCCCCCc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587478048	AUAVTRRIZMRSJM-HHHXNRCGSA-N	408.582	7.128	30	1	HKEF	
C=C(C)COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587793960	OLNUMDABNHMHEI-ASSNKEHSSA-N	420.322	5.175	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1oc(C(C)(C)C)nc1C#N	587865533	AQGMKJZKKAJJQR-UHFFFAOYSA-N	404.392	5.114	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(ccc3cc(Br)ccc32)c1	587908953	MWOSXRUXNUOMNT-UHFFFAOYSA-N	421.721	6.817	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CC=O)[C@H]([C@]3(C)CC[C@@H](O)CC3=O)CC[C@@]12C	606511437	YAKOGNWFSAFQBB-DJOCGHPNSA-N	418.662	6.217	30	1	HKEF	biogenic
C=C1CCC[C@H]2[C@@](C)(CC[C@@]3(C)CCn4cnc5ncnc(c54)N3O)[C@H](C)CC[C@@]12C	3941004	YUVFIHRLMIHDBO-YNGJRPBFSA-N	423.605	5.763	30	1	HKEF	
COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c1	14945473	QGQKCRMMWNMOLE-NSCUHMNNSA-N	412.880	6.077	30	1	HKEF	
Cc1c([C@H](C)c2c(F)cccc2F)nc(SC/C=C/c2ccc(C#N)cc2)[nH]c1=O	28862973	LHMOSUPXGXNEOS-ISZGNANSSA-N	423.488	5.186	30	1	HKEF	
CC(C)(O)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N	28903044	BRQVTPIRIXMLAJ-UHFFFAOYSA-N	407.300	5.716	30	1	HKEF	
CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1	45495581	DYFLSQWDNNLXMW-UHFFFAOYSA-N	402.845	5.127	30	1	HKEF	
COc1ccc(/N=C2/c3ccccc3/C(=N/c3ccc(OC)cc3)c3occc32)cc1	53299043	XITBIYGLJYOAQJ-FRUUGIBISA-N	408.457	5.948	30	1	HKEF	
Cc1ccc(/C(=N/O)N(C)C2CCCCC2)c(Oc2c(F)c(F)cc(F)c2F)n1	72183472	LLQGZVGQDYMUOT-XHPQRKPJSA-N	411.399	5.139	30	1	HKEF	
CC1(C)CCc2cc(C(=O)/C=C/c3cccc(Cl)c3)c3c(c2O1)CCC(C)(C)O3	95587260	NHQZKALBDFKILE-CMDGGOBGSA-N	410.941	6.443	30	1	HKEF	
C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	118919398	QEGQIJLALWETNE-IWJWVXPGSA-N	410.598	5.698	30	1	HKEF	in-vitro
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	118936913	NEYDVBKPEQZSBX-USLUDMINSA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
C=C(CC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137552358	SPRQTCLMRSSHLP-QVJUQYADSA-N	416.690	6.607	30	1	HKEF	
COc1c([C@H]2OC(C(=O)CC(C)C)=C(C)[C@H]3CC[C@H](C)[C@H]32)c(=O)oc2cccc(C)c12	238752025	KQGAIGDLVVMDTI-IUKJWAPLSA-N	424.537	5.733	30	1	HKEF	
CC(=O)c1ccc(-c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)cc1	586879951	LQRAUTNUPTUECW-UHFFFAOYSA-N	416.278	5.734	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3cccc(N)c3)n2)cc1	587906572	LPRKVPMVNDLGBR-UHFFFAOYSA-N	401.853	5.048	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cnc2cc(Br)ccc2c1	587941883	XJYGJKGGGAQWTM-UHFFFAOYSA-N	421.294	5.725	30	1	HKEF	
N#Cc1c(N=Cc2ccc3ccccc3c2)c(C(=O)Nc2ccccc2)n2c1CCC2	1772577499	DKTGIBONDZBFMV-UHFFFAOYSA-N	404.473	5.462	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H]1O[C@H](OC(C)C)CC1=COC(C)=O	2356382707	LBFMZOQKZIKOQE-COWNTTACSA-N	404.591	6.162	30	1	HKEF	
C=C(CC)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356473846	SFQXJRUERXRORW-WQCNTHEPSA-N	424.713	8.111	30	1	HKEF	
Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1	8624083	IPRBAOKGDLXMPW-ILBGXUMGSA-N	424.592	5.860	30	1	HKEF	biogenic
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O	49881801	NFSVGWISRPLYOZ-POKZUXAFSA-N	418.662	5.571	30	1	HKEF	
CO[C@@H](c1cc(C)no1)c1ccccc1CO/N=C(\SC)c1ccc(Cl)cc1	103180723	QEUVWQBPAFICHM-CCCHMHNHSA-N	416.930	5.614	30	1	HKEF	
Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCOc1ccccc1	140007501	DRFLVPFZPYVDBL-UHFFFAOYSA-N	415.276	5.276	30	1	HKEF	
C=C1CC[C@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O	169351704	ROIZTYQVPMCCRV-HMEQYENBSA-N	400.603	6.112	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	253634918	WBRDFWVUFXXXKI-YHWRFKMISA-N	419.521	5.385	30	1	HKEF	
N#Cc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571504	LJFYBMFUINFADM-IGKIAQTJSA-N	419.436	5.169	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc3c(c2)CCCC3)N1	587733555	OOMGZJCDSRUZSK-JLCFBVMHSA-N	413.334	5.158	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(C(=O)O)cc(-c3ccccc3)nc2c1	587907650	QSMUYOZTZWCNKN-UHFFFAOYSA-N	413.860	5.662	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1C(F)(F)F	963204502	MAWIGJMJOGDMOL-XZOQPEGZSA-N	410.414	6.057	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]43C)(C2)[C@H]1OC(=O)C=C(C)C	2356610731	WDKAHRJFGRACDV-VMXVQONDSA-N	414.586	5.616	30	1	HKEF	
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc([C@H]2CO2)cc1)c1ccccc1	26570584	BVGGWZHDSANJOQ-IECPXTFPSA-N	413.561	6.067	30	1	HKEF	
C=C1[C@@H](N(C)C(C)=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)CC[C@@]2(C)[C@@H]4CC[C@@H]13	38498438	QRGMKTWJOOKJNO-ZQZWCTIGSA-N	412.662	5.410	30	1	HKEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccc(-c3ccccc3C(C)=O)nc2)c1	45314785	DJNQHKFGCKDHBE-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1	95572472	GPGWSJNBTROZBS-JOCHJYFZSA-N	400.474	5.523	30	1	HKEF	
CC[C@@H](C)c1cc(F)c(Cc2cnc(Nc3ccc(C#N)c(Cl)c3)o2)c(F)c1	95584388	UHXOTJQLBKUTCI-GFCCVEGCSA-N	401.844	6.326	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C=C/CO)C[C@@H](O)C[C@@H]1O	102193996	DHSBJCJEENJGKO-QDVNLBANSA-N	424.625	5.424	30	1	HKEF	
CC1=C(C(=O)CC(C)C)O[C@H](c2c(O)c3c(C)cccc3oc2=O)[C@@H]2[C@@H](C)CC[C@H]12	238781747	UWXRCMAVCNSARG-PBQLSTJBSA-N	410.510	5.430	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12	255210891	FWBYBHVDDGVPDF-BIOIXMSRSA-N	422.697	8.009	30	1	HKEF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3	261499504	ZLQSSFNCEUGGJF-KFIVDMCQSA-N	412.658	6.878	30	1	HKEF	endogenous,in-man
N#Cc1cc(Br)c2[nH]c([C@H]3CCCN3Cc3ccc(Cl)cc3)nc2c1	587073907	NKPMIWCPEDINDN-QGZVFWFLSA-N	415.722	5.188	30	1	HKEF	
C[C@]1([C@@H](C#N)c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336451	QIJUIKPSQNZTTJ-BGWNEDDSSA-N	405.400	5.095	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)c1ccc(Br)cc1)CC2=O	587458055	PJGGNVJNHHNDSK-DYESRHJHSA-N	414.299	5.138	30	1	HKEF	
CCCCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602031	IFGXEXAIDHGXBT-NOZRDPDXSA-N	424.581	7.424	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccsc1-c1sccc1Br	587919280	XSUACVAJZQCRTK-UHFFFAOYSA-N	409.757	6.301	30	1	HKEF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)Cc1ccc(C#N)cc1	961773243	FJLFBCUPIHGERA-AREMUKBSSA-N	417.553	5.167	30	1	HKEF	
C[Si](C)(C)C#C[C@@]1(Cc2ccccc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962711819	QEQMYDHLBWFZPR-PXDATVDWSA-N	423.673	5.508	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356312987	PFYSCHOSLLQDDN-GXPAHYEPSA-N	424.669	7.332	30	1	HKEF	
C[C@@H](CCC=O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356389084	GUPIXAPMSOUQDQ-LYWXVEBZSA-N	400.647	6.402	30	1	HKEF	
COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)C=C[C@](C)(CCC=C(C)C)O2	2356667097	HIFBEHOCUHYLOD-SANMLTNESA-N	404.506	6.208	30	1	HKEF	
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23CO[C@@]12CCC(C)(C)O2	2356805676	VJPMBWHSBAJXRB-IIHBFHHISA-N	410.598	5.842	30	1	HKEF	
CC(C)(C)C(C)(C)C/N=C\N1c2ccccc2-n2cccc2[C@@H]1c1cccc(F)c1	263590248	CZDILQHWKKBCQT-LKSMXUKOSA-N	403.545	6.626	30	3	HKEF	
COC(=O)c1cc(-c2ccc(Cl)cc2)n(/C(=N\C2CCCCC2)c2ccccc2)n1	29324032	JYQARUTWFZXNEG-RWEWTDSWSA-N	421.928	5.618	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(CC)cccc1CC	36349516	RNRHGLUMOKYNIA-BUHFOSPRSA-N	413.690	8.787	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@H](C)O)C[C@H]1O	43170678	SWWBPPHPGINSED-VXCBRZSCSA-N	402.619	5.315	30	1	HKEF	
C=C1[C@@H](O)CC[C@@]2(C)[C@@H]1CCC1=C3CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12	49046286	BDIHZBORJCSTHA-PNYQNIQVSA-N	412.702	7.945	30	1	HKEF	
NC(=O)c1ccc(C#Cc2ccc(-c3c[nH]c(-c4c(F)cccc4Cl)n3)cc2)cc1	64549894	YVPMFKOVENJUDO-UHFFFAOYSA-N	415.855	5.035	30	1	HKEF	
CCCCCCCCn1c2ccccc2c2ccc(OC[C@@H](O)C(F)(F)F)cc21	72111359	RBFVOYOTNMDCIM-JOCHJYFZSA-N	407.476	6.457	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1ccc(CCCC)cc1	95576068	PELJRPIDGTUJGG-RUZDIDTESA-N	403.651	6.880	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2	138354063	AHPKYUCJGFDBQG-MWWMJCMDSA-N	422.521	5.139	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCO)[C@H](C(C)C)CC[C@]43C)[C@H]21	255204579	CVKKPKCOUHNQJD-CCWJLAOZSA-N	400.691	7.492	30	1	HKEF	
C[C@]1([C@H](C#N)c2c(F)cccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587553953	BZMQKPOJZXUYJI-HCVAFPHWSA-N	423.827	5.212	30	1	HKEF	
Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccc(F)c4)cs3)ccc21	1857576020	ANZYHMUBCBXCEF-DHRITJCHSA-N	400.482	6.040	30	1	HKEF	
CCCCC[C@@H](C)CCCC=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1	2356366910	SHMAYONZZZQIOO-OAQYLSRUSA-N	400.603	7.158	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)C[C@H](C)CC(C)(C)[C@H]3CC[C@]21C	2356566164	WRWGAVHZMRVAHC-CYFXGIAGSA-N	424.757	9.300	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](O)CCCC(C)(C)O	2356579034	OWABKLJLXHICIK-AOYLRGCGSA-N	402.619	5.459	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CC[C@@]1(C)C(=O)C(C)=C(O)C(C(=O)O)=C1C	2356690529	BAJLPQKQXYOBIY-RUZDIDTESA-N	400.559	6.618	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H](OC(=O)C(C)=CC)[C@H]1C3	2356697191	MVZBZTPRPXSZCI-BBFADDJISA-N	400.559	5.528	30	1	HKEF	
C=CCCC=CC=C(C)CC(=C)C=C(C)CC[C@H](O)C(=C)C[C@@H]1O[C@@H](C)C[C@H]1O	2356799036	TXLRGMOMPCYISX-SSUZURRFSA-N	400.603	5.973	30	1	HKEF	
CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C	9574384	GFARXLYFUBXJNZ-OAQYLSRUSA-N	400.624	5.115	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OC)cc1	36294796	AABDRJHZBVPFLI-KHPPLWFESA-N	401.635	7.349	30	1	HKEF	in-vivo
Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)cc1Cl	49089573	FCBWTKPVETVEOT-DOBJMIJASA-N	421.349	5.893	30	1	HKEF	
COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(N2CCCCC2)cc1	71340653	JCBNJBNNERRHFS-JXMROGBWSA-N	416.315	5.050	30	1	HKEF	
N#Cc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1	96880856	RHGRRGBOSFJRBE-MXOVAJDFSA-N	402.453	5.879	30	1	HKEF	
Cc1ccccc1-c1cccc2[nH]c3nc(SCc4ccccc4C#N)nnc3c12	205102448	DQQCGSZIRXDLKH-UHFFFAOYSA-N	407.502	5.646	30	1	HKEF	
C=C(C)[C@@H]1C=C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12	255192386	AEIPVOSDIYYPJI-HEQGEZKBSA-N	424.713	7.801	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255219344	IEKSXMCTPPBIAY-TXAVEURQSA-N	416.646	5.683	30	1	HKEF	
CCCCCCC(=O)OC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]3[C@@]2(C)CCC1=O	299809909	UZEWWJQTFIVUHF-MSFKYORJSA-N	414.586	5.929	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(I)c1Cl	587917174	CROIBLOVXCCTPI-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
N#C[C@H]1C[C@H]2N(Cc3ccccc3)[C@H]1CC[C@@]21NCCc2cc(-c3ccccc3)ccc21	962668644	XBDGHPLJIPLLHZ-MXYFDVTLSA-N	419.572	5.271	30	1	HKEF	
C[C@@H](C[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1)c1cn(C)c2ccccc12	963196401	WVEUDHDTHMGFOR-HUXLMHJOSA-N	419.572	6.536	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3cccc(F)c3)nn2)cc1	1857569304	GBJQZKOSXHXBSB-FOWTUZBSSA-N	411.480	5.147	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3cc(Cl)cc(Cl)c3)C2=O)cc1OC	1857655478	GMSMARBQQBOZRG-GONBZBRSSA-N	403.305	6.231	30	1	HKEF	
O=C(NC1CCCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	28701970	RSQLQLXLMFIJEH-AQTBWJFISA-N	403.309	5.231	30	1	HKEF	
CC1CCN(CCCCCSc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1	40414101	IZDRQZHQFOJLQI-NTCAYCPXSA-N	407.623	6.577	30	1	HKEF	
Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)c(C)n1-c1ccccc1F	73141072	RGVXONDFQFJYFX-MZURAFEFSA-N	405.498	5.467	30	1	HKEF	
N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc3ccccc3c2)c1	169717997	ANQNEHQTAMVMMX-RCZVLFRGSA-N	423.541	5.880	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CCC2=C3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@@H]3O	261522490	QGPRPAGWTZZDBC-OJJVYJAVSA-N	416.646	5.635	30	1	HKEF	
N#Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2c1	586984286	PPGKVVZFDHUGLL-UHFFFAOYSA-N	417.266	5.116	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2c1	587125317	PGHWFFVGYINGKY-UTCJRWHESA-N	424.245	5.979	30	1	HKEF	
C=CCc1cccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c12	587154908	UXQOKLRTNRKNCM-UHFFFAOYSA-N	401.441	5.115	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccccc2)ccc1O	587880100	QPUHJPRCHPEUNY-UHFFFAOYSA-N	410.300	5.076	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccn(C(=O)OC(C)(C)C)n2)cc1	587906744	QWQWZDAVECTSRR-UHFFFAOYSA-N	408.885	5.395	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1cccc([N+](=O)[O-])c1)C1CC1	963191532	PARPMFLQFQDBJM-CLJLJLNGSA-N	409.489	5.371	30	1	HKEF	
Cc1ccc(C)c(-c2n[nH]cc2[C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963192350	QTHSGKCMMAJAKB-XTEPFMGCSA-N	418.544	5.906	30	1	HKEF	
C=C(C(C)C)[C@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356456697	NMTGDMNIHVGVNP-FPADAXKTSA-N	414.674	6.526	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCCC(C)(C)OC)[C@H](C)C1=O	2356504037	CLKKJHWIJFQRRW-JAXLGGSGSA-N	422.606	5.345	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356516280	RMKUNHROPPZENV-CTLSUMPASA-N	408.626	6.718	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@H](C)CCCCC(C)C)C(=O)[C@@H](C)[C@@H](C)C1	2356576404	ZHVMTWBQNOFIAG-MGCKMXKFSA-N	418.750	9.403	30	1	HKEF	
CCCCCCC=CCCCCCCCC[C@H]1CC1=CCCC=CCCCC(=O)O	2356640765	PPYYHEIKKRPVLF-SANMLTNESA-N	416.690	9.171	30	1	HKEF	
CC1=CCC[C@](C)(CC[C@]2(C)C(C)=CCC[C@@H]2C)O[C@H]1[C@@H](O)C1=CC(=O)C=CC1=O	2356796088	MUKSRTCAYFCPJK-MBAUQFBBSA-N	412.570	5.028	30	1	HKEF	
C=C1[C@H](C)CCC[C@]1(C)CC[C@]1(C)C=Cc2c(O)c(OC)c(OC)c(OC)c2O1	14589319	BHHCUPWHSLBPJW-PQRODAJWSA-N	402.531	5.745	30	1	HKEF	biogenic
C=C1CC[C@@H](O)C(C)(C)[C@H]1CC/C(C)=C/CC[C@@]1(C)CCc2cc(O)cc(C)c2O1	14884452	PEGSMXNXCHMFEB-SJDIIHMBSA-N	412.614	6.644	30	1	HKEF	biogenic,in-vitro
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	14884936	NYGYGFOLOACYGB-IXGNIGKMSA-N	422.521	5.209	30	1	HKEF	
CCCCCCCC[C@H](O)CCc1cccc(C[C@@H](O)c2cccc(C(=O)O)c2)n1	36189799	GDESJWQAEUKLKR-BJKOFHAPSA-N	413.558	5.100	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	253638282	OJIDHJLYRQQCMJ-VLGDNKATSA-N	416.602	5.364	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255197246	AVFLDWQHIWZEHL-QCBXZDGLSA-N	400.647	6.568	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255254917	ONLWBSUVTLKLAP-MOOWCSRSSA-N	422.697	8.153	30	1	HKEF	
N#Cc1cc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2cc1C#N	587070228	HHDHGWMPBZOQPK-TWGQIWQCSA-N	410.864	5.709	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3cccc(CSc4cc(F)ccc4F)c3)nc2c1	587141674	ZXPCCGLXLZCGOU-UHFFFAOYSA-N	411.864	6.325	30	1	HKEF	
Cc1ccc(C(C)C)n1-c1c(Br)cc(Br)c(Cl)c1C#N	587935066	MFVURPMGSVLSFP-UHFFFAOYSA-N	416.544	5.959	30	1	HKEF	
CCn1ccc2cc(NC(=O)C[C@@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21	1857652480	SGUBKDOEQQYZCY-OAHLLOKOSA-N	422.916	5.180	30	1	HKEF	
C[C@@H](CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	2356444057	IQZKNNPWHIEUGO-QMRGCXQPSA-N	412.614	6.438	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O	2356689073	XILGKUFKDWNZBF-QZUKZJFNSA-N	418.662	5.618	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCn1c[n+](C)c2nncc(N)c21	2356836170	KXTDQXVVUTWYOT-UNIVCBNLSA-N	422.641	5.363	30	1	HKEF	
CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)C(CC=C(C)C)=C2O[C@H](C)CC(O)=C2C1=O	15120554	UCPJRAZQSDHPEC-YDAPUKMYSA-N	412.570	6.459	30	1	HKEF	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)C(=O)NCCCC(=O)OC	43523880	PJGYJSFHCZGOAF-KHPPLWFESA-N	409.611	5.662	30	1	HKEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)c(F)c3)C[C@@H]2C2CCCC2)cc1Cl	58563742	YZEPABWVYWBIKG-OAQYLSRUSA-N	411.864	5.222	30	1	HKEF	
COc1ccc(/C=C2\CCC3=CC4(CC[C@]3(C)C2=O)SCCS4)cc1OC	71329917	MCZWWFZGYZCIRT-AUFJSOOLSA-N	402.581	5.353	30	1	HKEF	
CCCCCC/C=C\CCCCCCCc1cc(OC)cc(OC)c1C(=O)OC	238761363	JVGXSRJTDPCVGO-KHPPLWFESA-N	404.591	6.900	30	1	HKEF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587150206	LEJNLJPAEOMDDB-SSDOTTSWSA-N	410.264	6.019	30	1	HKEF	
CC(C)(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1	587878671	OPZWYBQVIYYUSU-UHFFFAOYSA-N	408.756	5.655	30	1	HKEF	
CCc1cc2c(cc1-c1ccc(O)nc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653782730	IZEMMEJIUDYMMA-UHFFFAOYSA-N	407.473	5.240	30	1	HKEF	
CCCCCCCC[C@]1(CC)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963178439	LAOMPNKALSNDDV-JXFKEZNVSA-N	419.915	6.314	30	1	HKEF	
C[C@@]1(c2nc(C(F)(F)F)cs2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963193159	ROZMBEVOIIZHAK-NQIIRXRSSA-N	413.468	5.548	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCOc1cc(O)c(Cl)cc12	963194754	UEUYBJKDECSWIG-DHLKQENFSA-N	416.908	5.195	30	1	HKEF	
Brc1ccc(C(=NNc2cccc3ccccc23)c2ccccc2)cc1	2356309067	WERYVDUDRQPDEQ-UHFFFAOYSA-N	401.307	6.467	30	1	HKEF	
CCCCCCC=CCCCCCCCCCC(=O)OC[C@H]1CO[P@](=O)(O)O1	2356387617	AXUULXHJKNFQON-FQEVSTJZSA-N	418.511	6.083	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356511170	AGFWEYQAOQMEEO-CZCZTQOVSA-N	410.642	6.798	30	1	HKEF	
CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356697284	OQEPDPMGQCDEFJ-QKUDDLIUSA-N	408.670	7.929	30	1	HKEF	
CCCC(=O)S[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	40938509	IKJQBSILRHWLFP-SFHVURJKSA-N	402.512	5.096	30	1	HKEF	
NCCCCCCCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O	101642653	YCJWVWFSNIOUGK-UHFFFAOYSA-N	414.549	5.535	30	1	HKEF	
C=C1CC/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C(=C)[C@H]1O	205187844	GSAPMYXEHVHMTO-AVDJUXNTSA-N	412.658	6.900	30	1	HKEF	
CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(C)C)CC2	207272473	RPYHTTDBNZDGNF-UHFFFAOYSA-N	416.653	7.744	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C(O)=C(\CCOC(C)=O)COC(C)=O	253691572	GHEZUFGKDWCGSM-RJRSJKGWSA-N	406.563	5.504	30	1	HKEF	
CC(C)[C@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	255224176	KVMYKLHJBYIOKD-GGGRDCLTSA-N	412.658	6.542	30	1	HKEF	
CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC(F)(F)F)ccc21	473108213	LFTYSYOETXGMPB-NBVRZTHBSA-N	424.463	5.111	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H]3C[C@]3(C)CC)[nH]c2cc1Br	586891576	RXVFYSLUMHKFAS-VFNWGFHPSA-N	407.396	6.968	30	1	HKEF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(C#N)cc2[nH]1	587088479	XPFFIGMILXCPCS-VQHVLOKHSA-N	408.292	5.465	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2c3cccnc3c3ncccc3c2[nH]1	587228627	VAJJBEUDAMRCJU-UHFFFAOYSA-N	403.530	5.069	30	1	HKEF	
C[C@]12CCC(=O)C=C1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348921	FJLQENWBQFLZJV-ZKMPZPQNSA-N	406.453	5.109	30	1	HKEF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1oc(CC(C)C)nc1C#N	587859038	BDMXXUUZIRMIOS-UHFFFAOYSA-N	405.285	5.303	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@@H]1C=CN(Cc3cccc(F)c3)C=C1C(C)=O)C2=O	1857629680	FSRCSQIYHAMNKX-LEWJYISDSA-N	419.496	5.088	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1	1857649680	RQTSGCWYDHAFSA-MUUNZHRXSA-N	416.690	8.964	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OCC(=O)C=CC)[C@]4(C)[C@H]2CC[C@H]1C3	2356379462	VRLOJQDQMKVFFF-SLZLNBAESA-N	400.559	5.180	30	1	HKEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@H]2[C@H]3CC=C(C)C[C@H]3C=C(C)[C@H]12	2356431946	LBYDPIJWXFEKAF-OQAINGBTSA-N	412.570	5.079	30	1	HKEF	
CC(C)=CCC[C@@](C)(O)CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356450612	BQRLJINJRBLFJV-RUZDIDTESA-N	410.510	5.130	30	1	HKEF	
C=C[C@](C)(O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O	2356514330	DCILUYPDJYRJOB-JPZOVFIFSA-N	406.607	5.185	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	2356657203	XSZORHZOJFLYHY-WRJGKSDKSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCC(C)C	14299815	VDTPFKYXCVUSEG-JOCHJYFZSA-N	414.651	5.505	30	1	HKEF	
CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(Oc4ccccc4)cc3)c2c1C	28569391	VEPVBTZAOBNEHW-UHFFFAOYSA-N	413.433	5.276	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](F)C(C)(C)O	38791714	QNXAFTJRYUGRPP-WQUHCOROSA-N	418.637	6.682	30	1	HKEF	
CCCCCCCCCCCC(=O)N[C@H](c1cccc2ccccc12)P(=O)(O)O	71331633	FEZHDKRTKSEDQK-QHCPKHFHSA-N	419.502	6.053	30	1	HKEF	
CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC#N)CC[C@H]21	95603819	XZSBFLQCDJGENX-LBQFLQTFSA-N	405.582	6.445	30	1	HKEF	
CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](c2ccccc2)C2CCCC2)=C(O)O1	100785456	QKVWTWLJNKCOBQ-LBNVMWSVSA-N	418.577	6.891	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(OCc2ccccc2Cl)cc1	169322162	JVCHDLUKXKXKEO-FNCQTZNRSA-N	409.312	6.868	30	1	HKEF	
C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(=O)/C(C)=C\C	238774794	ARPPVIBASXIMRQ-FKBUUSIPSA-N	400.559	5.528	30	1	HKEF	
CCCCCCCCC[C@H](C)c1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586990776	HADUJTJZMKYRKY-SFHVURJKSA-N	401.550	7.396	30	1	HKEF	
CCCCCCCCCc1c(C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1	587366126	SEDANOGQAROGKE-UHFFFAOYSA-N	415.577	8.258	30	1	HKEF	
C=C1C[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C[C@@]1(C)O	2356432674	IYRRXBQAMIZAAC-NVOFCKGGSA-N	412.658	6.280	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356516279	RMKUNHROPPZENV-CNFORKTBSA-N	408.626	6.718	30	1	HKEF	
CCCCCCC=CCCCCCCCCCC[C@@H](O)CCCCCCCCC	2356630889	IOCJBHHHDBCPDI-NDEPHWFRSA-N	408.755	9.916	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356697459	HYALICAWDSDCPS-XIWPUVHFSA-N	412.658	7.022	30	1	HKEF	
Oc1ccc(/C(CSc2nc3ccccc3[nH]2)=N\OCc2ccccc2)cc1Cl	13782394	WENDKNAMAIEMQU-QOMWVZHYSA-N	423.925	5.635	30	1	HKEF	
C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1ccnc1	66100761	DNNDXTAMCXBGBD-JZRXRZKVSA-N	402.281	5.133	30	1	HKEF	
C=C1C(=O)[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCc1ccccc1)C2	66103422	ABZZXJDVGLLDRC-BKSRZLPYSA-N	420.593	6.268	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@]1(O)C=CC2=[N+](C)CCCN21	73276256	LIRZOJVNCGTBQJ-AREMUKBSSA-N	405.691	6.643	30	1	HKEF	
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl	73315241	CWRAYPOUQLAVRK-UHFFFAOYSA-N	419.933	6.955	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2ccccc2Cl)N1	587697227	NAXGRQJZTAPBGX-VWCVUJCZSA-N	407.714	5.298	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C/c1ccc(Br)cc1	587883212	BDDWPXMPGVONQP-DUXPYHPUSA-N	423.137	5.131	30	1	HKEF	
CCOC(=O)c1c(Cl)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1C	587909116	QQQBHDJBCSDZBQ-UHFFFAOYSA-N	402.277	5.070	30	1	HKEF	
C=CCON=C(CC)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O	1772615315	NTWMZUFCTQZRJE-LGPLSSKUSA-N	411.586	6.222	30	1	HKEF	
CCCCCCCCCCC[C@H](c1ccc(F)cc1)c1c(O)c2ccccc2oc1=O	1772646265	VDAITYXPNHMLAP-JOCHJYFZSA-N	424.556	7.691	30	1	HKEF	
CCCCCCCCCCCC/C=C/c1ccc(CO[C@H]2CN[C@H](CO)C2)cc1	1857589225	IGWIJIQDEULHIH-PYTLXRGNSA-N	401.635	6.250	30	1	HKEF	
CC(=CC=C[C@H](C)[C@@H]1C[C@@H]1CCCC(=O)O)CCC[C@H](C)CC#CBr	2356393882	WCOJTKTTYBPGPG-TUFLPTIASA-N	409.408	6.568	30	1	HKEF	
CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356431072	BWWLMEYILWXRES-JAUOCQIESA-N	424.713	8.089	30	1	HKEF	
COC(=O)C(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356678134	UNYDIALNDIIQRC-HPQVJBHRSA-N	424.625	6.446	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356684048	IUJSEAGAJKMVBJ-WFCVGYBNSA-N	410.686	8.153	30	1	HKEF	
C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1	1533388	YATCZCSDJCQNAL-UHFFFAOYSA-N	420.350	5.965	30	1	HKEF	in-vivo
CO/N=C(/C)c1cccc(Nc2nc3ccc(Cl)cc3c3[nH]c4ccccc4c23)c1	5597234	LLULKNXSQAOVJG-NUJZUDFISA-N	414.896	6.637	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@H](C[n+]1ccccc1)OCC	38143160	VRLDBYSBYNKBLK-SANMLTNESA-N	406.675	6.877	30	1	HKEF	
Cc1cc2c(cc1C(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)CCC2(C)C	64559746	VHSZCVBROGMUON-DHZHZOJOSA-N	400.484	7.259	30	1	HKEF	
CCC(C)(C)c1ccc(Sc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1	66074685	HFPAJOBPOFBWTH-UHFFFAOYSA-N	408.526	6.439	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl	104007905	UFBJNSYMJSZLLH-AZZGVMCLSA-N	405.947	5.445	30	1	HKEF	
C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621260	KVBKKQCGSSNDFU-ATCMKXLTSA-N	400.647	6.568	30	1	HKEF	
CCO[C@]1(c2ccccc2)Oc2c(c(=O)oc3ccccc23)/C1=C\C(=O)c1ccccc1	473134871	DCFYENQOYQFSDQ-PCLGYLGWSA-N	424.452	5.341	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587334257	HVYVSKITQKJQCI-CIHKJSBTSA-N	415.464	5.644	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@](C)(CCC#N)c2ccccc2)N1	587733042	NEZRZZLIMZPNAL-OREJSRFESA-N	401.323	5.425	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C	587899725	CSYXWPOGBOCONK-UHFFFAOYSA-N	411.029	7.641	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(COc2cc(C=O)ccc2OC)cc1	587906301	ZBPLDSVMIHNUQZ-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
N#Cc1ccc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(C(F)(F)F)c1	962721647	WAXJKMLBJKOMFB-XOBRGWDASA-N	406.448	5.169	30	1	HKEF	
N#Cc1cc(O)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1	1857596330	NFAYQCDYTAIPCO-UHFFFAOYSA-N	412.489	5.307	30	1	HKEF	
CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC(F)F)cc1F	1857749032	SDDZGCNKTOUMEI-UHFFFAOYSA-N	407.289	5.166	30	1	HKEF	
C=C1[C@@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	2356343679	UHMPCVGLSKFXHR-LOAARCQJSA-N	416.646	5.705	30	1	HKEF	
CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2CC=C(C)[C@H](O)CCC(C)=CCC1	2356508337	UTGBBPSEQPITLF-YCFYUYSTSA-N	402.575	5.186	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCC=CCCC=CCCCC(=O)O	2356523063	FIVDNCUVUSSHGT-UHFFFAOYSA-N	418.706	9.562	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O)C(C)C	2356632625	FETRPHZWIWWTGP-CFHROKEISA-N	424.669	7.044	30	1	HKEF	
CC(C)=CCc1cc(C(O)=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O	2356725325	FFPFIAFZJXSGDK-UHFFFAOYSA-N	408.494	5.603	30	1	HKEF	
CCCCCC[C@@]12Cc3cc(OC)c(OC)cc3[C@@H](O1)C1=C(O2)C(C)(C)CCC1=O	199423722	VGTPZCOBYSPRQV-RCZVLFRGSA-N	414.542	5.658	30	3	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)/C(=C(\C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O	16052267	PCPYFQNISYYIPU-QEWVMUDDSA-N	414.630	5.769	30	1	HKEF	in-vitro
C[C@H](O)CCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	27995261	NMUCGASDIVPPNF-DIUXOJGBSA-N	406.614	5.890	30	1	HKEF	
CCCCCCCCCCOc1ccc(C(=O)c2cccc(C#N)c2)cc1CC#N	43300665	MVDBJGPEHPOYHL-UHFFFAOYSA-N	402.538	6.375	30	1	HKEF	
O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2ccccc21	98082452	LRYQVMVABAWOOD-UHFFFAOYSA-N	406.484	5.273	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1	104085648	XQNPDYAKPCRPNE-ZIOSATLYSA-N	409.507	5.219	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2ccc(C)cc2C)[nH]1	169721510	JEEPEWQMMCFQHE-QXMHVHEDSA-N	424.673	7.972	30	1	HKEF	
C=C(C)/C=C/C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255286927	ZFWLTWOZGSIECZ-QJBYNTSCSA-N	422.697	8.153	30	1	HKEF	
CO/C(O)=C(\C=Nc1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl	299872453	XUJWWHSOSLPUHX-URBJCHECSA-N	405.203	5.991	30	1	HKEF	aggregator
FC(F)COc1cccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)n1	587126722	XSZZLHCSMFPSJV-UHFFFAOYSA-N	411.252	5.306	30	1	HKEF	
CCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1-c1ccccc1C3=O	587207410	SPPXDWRHUQMVEH-UHFFFAOYSA-N	405.541	7.626	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587693986	GCYHZRIIWCXRDB-JEOXALJRSA-N	410.714	5.430	30	1	HKEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1	587891665	LNWUFGAJCHYZDN-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1OCCc1ccccc1	587900954	SPHITHNNLYDTRO-UHFFFAOYSA-N	406.865	5.068	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccnc2[nH]1	587958314	DUDKYBNZVPHIIS-MDZDMXLPSA-N	411.678	8.708	30	1	HKEF	
C[C@@]1(c2cc3ccccc3oc2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963183863	CBJOPLAVUOBZMJ-SQHAQQRYSA-N	406.485	5.179	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2ccccc2)cc1	963191665	HFLRDCCRKLMSFE-URLMMPGGSA-N	400.525	6.566	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccc(C2OCCCO2)c1	963197311	SNLODUCEONWJNP-CLJLJLNGSA-N	410.517	5.334	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)C[C@H](c1ccsc1)C2	963197898	UKXWNXUCRUAQQQ-DFCKQENNSA-N	412.558	5.603	30	1	HKEF	
CC(C)(C)C(=O)C[C@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963199662	CNWVIQGBAURJJF-NZQKXSOJSA-N	414.471	5.572	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)cc1OC	1772574016	XBAKTNXWXXPREA-CSKARUKUSA-N	416.502	5.514	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(SCc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	1857540751	GCQDIOXKRNEKFF-SIBACELJSA-N	408.607	6.349	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)C=C(C)C(=O)O	2356583394	SJZUAPDAKBPNQS-RPBOFIJWSA-N	408.711	9.331	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	4394163	UHMPCVGLSKFXHR-JUTHDLPNSA-N	416.646	5.705	30	1	HKEF	in-vitro
C/C(=N\C(=N\c1ccccc1)N1CCOCC1)N(Cc1ccccc1)c1ccccc1	29344325	CSAXHKZKZZLSMD-NJWRXZBBSA-N	412.537	5.132	30	1	HKEF	
CCCCCCCCCCOc1ccc(OC[C@@H](O)CSCCC(=O)O)cc1	36144269	GOIVRLCSCPIHRB-LJQANCHMSA-N	412.592	5.154	30	1	HKEF	
C=CCN1[C@H]2CC[C@H]1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2	100872706	LXTYJNXZQFZIOB-SFTDATJTSA-N	402.365	6.281	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3c(O)ccc4sccc34)cc2=O)C(CC)(CC)C1=O	102814403	VMOWPEBOBPUHAI-UHFFFAOYSA-N	410.491	5.547	30	1	HKEF	
C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC(=O)Cc1c[nH]c2ccccc12	137605601	PCBVETCLGQWQIE-DOHKSUPDSA-N	417.549	5.093	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cc(/C=N/c3nccs3)c(O)c(C(C)C)c2)cc1	169345838	QZGVUKVNXPWIGS-WYGFBQGDSA-N	406.507	5.627	30	1	HKEF	
CC[C@@H](Oc1ccc(Br)cc1Cl)C(=O)c1coc2cc(C#N)ccc12	587278547	IPBMEKXLBFVBPB-MRXNPFEDSA-N	418.674	5.761	30	1	HKEF	
C=CCc1c(O)ccc2c1[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349520	FQBJIZVZJJDRBH-RSXGOPAZSA-N	416.448	5.166	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2cccc(C#N)c2)N1	587732684	MFTPTWJXFSSXDU-PSLXWICFSA-N	421.313	5.750	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccc(C)cc1)N2C	653721747	LXSWPOFQJMGBJG-XMMPIXPASA-N	409.574	5.634	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)n2)c1	961613061	GFRBMGBQWCQVES-JOCHJYFZSA-N	416.322	5.150	30	1	HKEF	
C[C@@]1(c2ccc(O)c3ncccc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963192913	QUEWGCIKGLAUDM-IGKIAQTJSA-N	405.501	5.327	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356628451	UFLDCGTVWCVJMV-YJLMZSBLSA-N	412.658	6.590	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CC[C@@H](C)C(=C)C)CCC=C(C)CCC=C(C)C	2356660404	FJYZTSTYDFHWJY-OLUZHXLYSA-N	424.757	10.563	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3C(F)(F)F)C2=C(O)C1	5045321	PXKMPCCUKFTCPM-IBGZPJMESA-N	417.471	6.519	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C(=O)OC)CCCC	49708862	FXWZEPZCTZZCET-URWVEQFTSA-N	423.638	6.051	30	1	HKEF	
CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(F)cc3)C[C@]21C	58529337	JCMAWWASNQCEHD-PJTAAJMISA-N	404.525	5.480	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C=C(OC)C3=O	103240362	OOGVVQMYQYWZGB-RSBAUJLWSA-N	424.537	5.503	30	1	HKEF	
N#Cc1cc(Br)c2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)[nH]c2c1	587082668	APJSVXIKEJYIGH-UHFFFAOYSA-N	418.081	5.719	30	1	HKEF	
O=CCCc1c(Cc2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625715	MQGRHKGKTPKBDA-UHFFFAOYSA-N	417.324	6.067	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(F)c(Br)cc1F	587943544	HKZQHFADANGDMD-UHFFFAOYSA-N	406.226	5.455	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1OC	653836228	OICZLPMHMDETMI-ZRDIBKRKSA-N	411.461	5.287	30	1	HKEF	
CC(=Nc1ccc(N=Nc2ccccc2C)c(C)c1C)c1cc2ccccc2oc1=O	1081818914	MYZPFEWCCKCSOS-UHFFFAOYSA-N	409.489	7.274	30	1	HKEF	biogenic
CCCCCCC=CCCCC[C@H](CCN)[C@@H](CCc1ccccc1)CC(=O)O	2356304461	JUYQJHAZODLQQW-RPBOFIJWSA-N	401.635	6.762	30	1	HKEF	
C[C@@H]1C[C@H]2O[C@@]23[C@H](C)[C@@H]2[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]42C)N3C1	2356489460	ZHQLRICLESKKLJ-ZCADLPBTSA-N	409.614	5.200	30	1	HKEF	
CC(C)=CCC(=O)C(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1	2356595939	YCNIACRSUOOPLQ-HHHXNRCGSA-N	410.598	7.163	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CCC(=O)C(C)(C)O	2356643732	DDZHNKIBJQESJA-XXRCJBJWSA-N	414.630	5.913	30	1	HKEF	
C[C@H](C=CC(=O)C(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	2356789844	DUCYCRJLPKIKDH-QWMOJLDXSA-N	414.630	5.459	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H]2CO2)cc1	43598806	IPXPAGNRKHPCJH-RUZDIDTESA-N	417.634	7.135	30	1	HKEF	
COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1	45298736	LQXHQWYAQMLDIA-UHFFFAOYSA-N	423.520	5.186	30	1	HKEF	
COc1ccc(CN/C(=N\O)c2ccc(Oc3cc(C)cc(C(C)C)c3)nc2)cc1	72102349	DOLFWJXKXNDFRN-UHFFFAOYSA-N	405.498	5.240	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587406872	WPNGHVGPTRCLSM-JOCHJYFZSA-N	401.635	7.782	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(/C=C/C(=O)O)cc2)cc1	587906046	PUWPNCQGECHGRD-OQLLNIDSSA-N	418.876	5.425	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@H]3NC4(CC4)Cc4ccc(Br)cc43)n2)c1	961613078	GFRBMGBQWCQVES-QFIPXVFZSA-N	416.322	5.150	30	1	HKEF	
CCCCCCCCCC[C@@]1(c2c[nH]c(C(N)=O)c2)NCCc2ccc(F)c(C)c21	962088209	DEYMBLLYSVZMQN-VWLOTQADSA-N	413.581	5.481	30	1	HKEF	
Cc1c(F)ccc2c1[C@@]1(NCC2)/C(=C\c2cc(Cl)ccc2O)C(=O)c2ccccc21	962369804	BHHURJJTGPIZGL-JUKZXFSCSA-N	419.883	5.162	30	1	HKEF	
COc1cc2c(cc1OC)[C@H](c1ccc(-c3cccc(C#N)c3)s1)N(C)[C@H](C)C2	962619589	FLZRQKWGKDDDAH-OYLFLEFRSA-N	404.535	5.270	30	1	HKEF	
C=CCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1	1857564640	OYGGPYFWXATGQJ-UHFFFAOYSA-N	416.554	5.429	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2C[C@H](OC(=O)CC(C)C)[C@H]1C3	2356681269	OGSQHOGHSZZONZ-JZWMQBBNSA-N	416.602	5.696	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12	2356686886	WZKZWFVXLFHXFB-UAGWJBCLSA-N	412.702	7.635	30	1	HKEF	
C=C(C)C(=CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356742440	ULEZZOGMFRVKIH-FDTCTUJQSA-N	410.686	7.865	30	1	HKEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@]23Oc4c(c(OC)cc5ccc(=O)oc45)O[C@H]2CC(C)=C3C1	2356780987	HHFGXBZQVLHYPI-RNMIHPJCSA-N	408.494	5.413	30	1	HKEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(SC)cc1	29546513	TXRBYPWLXKSJKD-GOSISDBHSA-N	414.625	5.331	30	1	HKEF	
CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1	40918167	IJWJUZNRYAPRKH-MTITXHKXSA-N	414.674	6.768	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)SCCO)cc1	43664160	ABWCTQIXVAFZIE-UHFFFAOYSA-N	421.691	7.446	30	1	HKEF	
COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(C(C)=O)c4)c3)cnn2CC#N)c1	45287411	KYLDBMHTDBUJEL-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCc1nnc(Nc2ccccc2)s1	49771935	XETVYQIOPMDFPF-KTKRTIGZSA-N	413.675	8.472	30	1	HKEF	
O=C1CCCC2=C1[C@H](c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2	299869068	TYGGXVLXMOVTBS-FQEVSTJZSA-N	402.479	5.200	30	1	HKEF	
Cc1ccc2c(ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c32)n1	587090074	JNDUNLZHWHXBJE-UHFFFAOYSA-N	401.232	5.344	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1	587110435	WTSWWEAJPJLHEF-UHFFFAOYSA-N	403.713	5.716	30	1	HKEF	
CCCCCCC[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587354645	OKDWZEUDDSQOLG-GJQIQAERSA-N	410.529	6.790	30	1	HKEF	
Cc1cc(Cl)cc2c(-c3ccccc3)c(-c3cc(/C=C/C(=O)NO)n(C)c3)[nH]c12	587627461	XKSHVKWCZZSALI-CMDGGOBGSA-N	405.885	5.321	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2C12[C@H]1CC[C@H]2Cc2ccccc2C1	963197197	RYNTZWILERVYKY-UNCTUWKVSA-N	404.557	5.830	30	1	HKEF	
C=CCC1(CC/C(C)=C/C=C/CC/C=C\[C@]2(C)CSC([C@@H]3C[C@@H]3C)=N2)OCCO1	1857588878	ZFOHNDRABIFBFW-SBCJRDTASA-N	415.643	6.485	30	1	HKEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(Cl)c3)C2=O)cc(OC)c1OC	1911580653	ZIEHZMBVKUYCPN-CZCYGEDCSA-N	414.885	5.291	30	1	HKEF	
CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356515838	CJYZRMYXYMXOKS-AIFRUVGQSA-N	416.602	5.371	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@@H](O)C1=CC(=O)O[C@H]1O	2356518015	BSFHWMNYTJRBTJ-MZMZMMJSSA-N	402.575	5.064	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)C5=CC[C@]34C)[C@H]12	2356561076	ORWDIKPREPLUKY-WUVBWYDJSA-N	410.686	7.555	30	1	HKEF	
C=C(CC)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356610969	DTZHHGIOBLSKDR-AFAADKLXSA-N	410.686	7.721	30	1	HKEF	
CC1=CCC[C@H](C)[C@]1(C)CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C(C)=C(O)C3=O	14613075	QYCPKRJACRIBSD-BBWHUETGSA-N	424.537	5.805	30	1	HKEF	biogenic
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2ccccc12	40919295	CZNZAYFZVJFITK-NMWGTECJSA-N	419.015	6.411	30	1	HKEF	
CCCCCCCCCCCCc1ccccc1S(=O)(=O)Nc1nncs1	66156812	HTPZUHITNABZOX-UHFFFAOYSA-N	409.621	5.802	30	1	HKEF	
CCCCC/C(C)=N/Nc1nc(-c2ccc(I)cc2)cs1	84669698	YCGHRBZOIXTWCT-XDHOZWIPSA-N	413.328	5.783	30	1	HKEF	
N#Cc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)cc1	96168187	JHYBLXXVBLHOQQ-UHFFFAOYSA-N	403.445	5.309	30	1	HKEF	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c(c3ccccc3oc1=O)O2	103214717	CJLFUVRSQFXMOH-SFHVURJKSA-N	423.262	5.087	30	1	HKEF	
CCCCCCCCCCCCCCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)cc1	142132410	WRYJKDFMPYMUSL-UHFFFAOYSA-N	415.622	6.395	30	1	HKEF	
CCOC(=O)[C@@H](CC)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1	169346522	IVZPOGQDAXWGNA-JNKLARPZSA-N	411.885	5.438	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169370143	LHFFYCSBQXAENY-JDEZSJHZSA-N	413.646	6.221	30	1	HKEF	
N#Cc1cc(O)cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1	587191557	RNRDTEKANHEKBV-UHFFFAOYSA-N	420.266	5.149	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339741	ZIPONTYJQPIKBZ-BPUDTRNYSA-N	405.400	5.095	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccccc3C#N)o2)N1	587736028	YGEITBNVPFCLRZ-QKVFXAPYSA-N	411.274	5.343	30	1	HKEF	
CCCn1c(C)cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587752328	RBQPELRGMKHZAD-ZSEKCTLFSA-N	418.354	5.108	30	1	HKEF	
CCCCC#Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587818987	KGOFQHXJKDVOFR-QRQCRPRQSA-N	400.335	5.754	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1oc1ccccc12	587889765	AUYOBKQYEMDQSS-UHFFFAOYSA-N	408.284	5.603	30	1	HKEF	
N#C[C@@H]1C[C@H]2N(Cc3ccccc3)[C@H]1CC[C@]21NCCc2cc(-c3ccccc3)ccc21	962668638	XBDGHPLJIPLLHZ-ANHREMPLSA-N	419.572	5.271	30	1	HKEF	
O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1cc(Br)ccc1O	1772643911	HAGTUWRCLNLJOX-GQCTYLIASA-N	421.088	5.295	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@@H]1C	2356414368	JPUAKFAZBBXKGI-IGLAPKOQSA-N	420.681	8.073	30	1	HKEF	
CCCCCCCCCCCCC=CCCCCCCCCc1ccc(C=O)[nH]1	2356808654	ZAVXRBZELYJDRP-UHFFFAOYSA-N	401.679	8.968	30	1	HKEF	
COc1ccc(-c2cnc3c(/N=C/O)cc(-c4cc(F)ccc4OC)cn23)cc1OC	82078109	QLEGBYUCNKDWDV-UHFFFAOYSA-N	421.428	5.051	30	3	HKEF	
COc1ccc(CNc2c(-c3ccccc3)c(=O)[nH]c3cc(Cl)c(C#N)cc23)cc1	40566807	KWXKCJGNKBMAQU-UHFFFAOYSA-N	415.880	5.341	30	1	HKEF	
CCC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1F	40866933	RCPVTGWPPJZIMC-AXKQXYKKSA-N	422.287	5.570	30	1	HKEF	
CCCCCCCCCCCCCCS/C(N)=N/N=C/c1ccc(N(C)C)cc1	71329775	JFTSMFBPQYACFX-YYADALCUSA-N	418.695	6.836	30	1	HKEF	
CCOc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1=C(O)CC(C)(C)CC1=O	87672123	RQQOYYIPVISMHP-NRFANRHFSA-N	410.510	5.406	30	1	HKEF	
Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cccc(-c4cccc(C#N)c4)c3)cc2)ccn1	103294200	TXJRQLUWERMPAI-HXUWFJFHSA-N	417.512	6.338	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	196051246	GDTCMKSKBJMNJH-VGHSOMNFSA-N	414.674	6.814	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253635558	RKAMGZGOYLPRMT-DRLQSIOISA-N	413.602	5.833	30	1	HKEF	
C/C=C1\C[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CC(C)=O)CC[C@@]4(C)C3=CC[C@H]2C(C)(C)C1=O	255264662	SKHNEXWRHKHJFZ-LVRONXGNSA-N	424.669	7.332	30	1	HKEF	
C[C@@H](c1nc2cccc(C#N)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	587199769	NRTBXYALLITHNV-INIZCTEOSA-N	422.488	5.376	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279435	TXCLKHFVOKVCEM-MDZDMXLPSA-N	407.598	8.525	30	1	HKEF	
C=CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587461750	SOXJLTSJPOJCHC-HXUWFJFHSA-N	416.901	5.668	30	1	HKEF	
Cc1ccc(C)n1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879492	RGJHQZWODURXSP-UHFFFAOYSA-N	411.332	5.111	30	1	HKEF	
N#Cc1ccc([C@@]2(c3cccc(Cl)c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963101200	QNRDHMDYZXRUSN-UKILVPOCSA-N	402.900	5.663	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@@H]1C	2356414371	JPUAKFAZBBXKGI-XKNOSJBASA-N	420.681	8.073	30	1	HKEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@H]2[C@H]3CC=C(C)C[C@@H]3C=C(C)[C@H]12	2356431945	LBYDPIJWXFEKAF-OEZXRGDMSA-N	412.570	5.079	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H](OC(=O)C(C)=CC)C3	2356482028	FYVXMHJKDSXVAE-OAKZAEMXSA-N	400.559	5.528	30	1	HKEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@@H](C(C)(C)O)C2)C(=C(O)C(C)C)C1=O	2356551361	BXYNNJDXFSQNKJ-GOSISDBHSA-N	416.558	5.119	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)OC)[C@@H](OC(=O)C(C)=CC)CC[C@]4(C)[C@@H]2CC[C@H]1C3	2356680052	SEMFQYKCRSWLHK-AGWALDLTSA-N	414.586	5.616	30	1	HKEF	
COc1ccc([C@@H]2C(=O)c3ccccc3C2=Nc2ccc(Br)cc2)cc1	263592049	NNDMYIUFZWOKBY-FQEVSTJZSA-N	406.279	5.559	30	3	HKEF	
CCN(CC)C(=S)SC(C(=O)c1ccc(Cl)cc1)=C1SCCCS1	29234172	FEVPVQCEPUMXIT-UHFFFAOYSA-N	418.074	5.922	30	1	HKEF	
C=C1CCCC[C@@H]1[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	29415696	NZPCXKZTDCQMHF-HFJWLAOPSA-N	401.550	7.150	30	1	HKEF	
CCCCCCCCCN1NN/C(=N\C(=O)Nc2c(C(C)C)cccc2C(C)C)N1	36349992	PGDMLOCBQJOJQW-UHFFFAOYSA-N	416.614	5.401	30	1	HKEF	
O=C(O)/C(Cc1ccccc1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	38215844	KKDVWXLTHFPURR-PXLXIMEGSA-N	406.294	5.212	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@H](C[S@@+](C)CCO)OC	43226672	JANPNZJIZSUAAQ-YIXXDRMTSA-N	405.709	5.740	30	1	HKEF	
O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)S1	95577254	PPLWDAXRFLMWMW-FQQRUHGCSA-N	423.493	5.478	30	1	HKEF	
Clc1ccc(COc2ccccc2/C=N/O[C@H]2CN3CCC2CC3)cc1Cl	95587502	UPJYYLQJNWIOHG-BZLIYVJTSA-N	405.325	5.017	30	1	HKEF	
O=C(/C=C/c1ccc[n+](Cc2ccc(Br)cc2)c1)c1cc2ccccc2o1	473145131	BFDARJLORGFNQA-FMIVXFBMSA-N	419.298	5.427	30	1	HKEF	
C=CCc1cccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c12	587054017	FQJHYRWJXXSIPG-UHFFFAOYSA-N	410.304	5.475	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)c(Cl)c2)N1	587720954	ULKSEEFAWUBWTR-YPMLDQLKSA-N	411.677	5.072	30	1	HKEF	
Cc1ccc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587892812	NFBWMFIMOSKJSE-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(-c2nc(CN=[N+]=[N-])c(C)o2)c1	587902171	MUXWBHZGFIGOGN-UHFFFAOYSA-N	408.845	5.531	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cc2nc3ccccc3[nH]2)cc1	587905310	PWDDYBXAQCKRAI-UHFFFAOYSA-N	400.865	5.050	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(C)n(Cc2ccccc2F)n1	587946416	XVMYDKJZAJKMLS-UHFFFAOYSA-N	403.457	5.107	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CCCC	2356387121	IXTGCKYQOJVQPL-RRPNLBNLSA-N	412.743	8.720	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356440035	KPJHPDBIDIPMHT-UQGKUNMXSA-N	424.669	7.188	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(CC(=O)O)CCC[C@]43C)(C2)[C@@H]1OC(=O)C(C)=CC	2356562540	VSTMJKBVMSMNJX-BFMHSRPRSA-N	414.586	5.918	30	1	HKEF	
C[C@]1(C=O)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@H](O)[C@@]3(C)CC[C@@]12C3	2356616888	JSIUMOXFRCJZCE-AJEPDUNKSA-N	424.581	5.185	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H]1CC1=CCCC=CCCCC(=O)O	2356767800	GNTJEDVVFIJAMK-AREMUKBSSA-N	418.706	9.395	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC[C@@H]4[C@H](CO)CC[C@]4(C)[C@@H]3CC[C@]21C	2356803634	XHGCPIJZKCGPSZ-WRHZZKNCSA-N	400.647	6.425	30	1	HKEF	
CCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C	36350038	CDFOAUATSIBRJO-FQEVSTJZSA-N	403.607	6.944	30	1	HKEF	
N#C[C@@H](c1ccc(F)c(F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73406090	WRZYSHSBRDEBBY-SFHVURJKSA-N	421.834	5.032	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)CC	255219845	IMWBKGMKWXIXEQ-KLHNFMRYSA-N	410.686	7.721	30	1	HKEF	
C=CCOc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587590265	BIQUMRLJABPCLW-SHQCIBLASA-N	424.452	5.813	30	1	HKEF	
COCc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887869	CJLBIQYBUJYNHW-UHFFFAOYSA-N	412.316	5.003	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)c1cc(Br)ccc1-2	587908894	LGPHAILQHDMOSI-UHFFFAOYSA-N	423.693	5.722	30	1	HKEF	
Cn1c2ccc(-c3cccc(C#N)c3)cc2c2cc(-c3cccc(C(=N)N)c3)ccc21	1857539094	JMUVPYPQEOZRRK-UHFFFAOYSA-N	400.485	5.821	30	1	HKEF	
C=CC(C)(C)c1cc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)ccc1O	1857540602	VPDYNOSDEMBDTC-UHFFFAOYSA-N	404.462	5.519	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@@H]3CC[C@@]12C	2356387424	SRZGQWOHBSWCAT-SNQVAPPXSA-N	424.713	8.399	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]1(C)CC[C@H]1C(=O)C=CC2=CC(=O)CC[C@]21C	2356466023	OWVDUMPVSFNJOO-BKFJIPEQSA-N	424.625	6.287	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1C(C)=CCC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	2356482517	OGKHUFGVOZHFCN-JOQJHHFZSA-N	400.691	8.089	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)CC	2356500694	ZQGUFZGRZKDSPC-FNLBYEANSA-N	408.670	7.641	30	1	HKEF	
O=C(O)c1cccc(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1O	13761588	XYDDTGWBQPOONX-KDOCSACZSA-N	421.452	5.705	30	1	HKEF	
Cn1c(N/N=C(/C=C/c2ccc(Cl)cc2)c2ccccc2)nc2ccccc2c1=O	38729089	KEQKTWWCSKNXQJ-JZZZJTMASA-N	414.896	5.117	30	1	HKEF	
Cc1cc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)C(C)(C)CCC2(C)C	64559748	ZMXBELWMRKLROZ-DHZHZOJOSA-N	411.383	7.003	30	1	HKEF	
C[C@@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2cc(Cl)ccc2Cl)CC(C)(C)C1	72141254	BITWJWVGLSZDIK-UKRRQHHQSA-N	422.356	6.121	30	1	HKEF	
C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCC	169315851	NFTZGUMCDSVLSN-VSMWXPRTSA-N	415.574	5.926	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)CCC(=O)O	238746232	QUEVERLBIJSVRP-DJXSRFPXSA-N	404.547	5.099	30	1	HKEF	
COc1ccc(SC2=C3CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]4[C@]3(C)CCC2=O)cc1	299810215	NDBWGWXGXUQIEU-MIEMUDPGSA-N	424.606	6.216	30	1	HKEF	
CCCCCCCCCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1	587367860	YPIZOVKMWAUONP-UHFFFAOYSA-N	415.577	8.340	30	1	HKEF	
CCc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1	587883604	OMERPUMFRYGLOS-UHFFFAOYSA-N	422.355	5.933	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587956526	FQHBSKUQUZPTHS-UHFFFAOYSA-N	401.270	6.251	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@@]1(NCC3)C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C	963054430	IXBZZOFZRLWJQV-SANMLTNESA-N	404.554	5.112	30	1	HKEF	
CCOc1cccc2[nH]cc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c12	963202976	JCAVTOLRWNPNDB-SQHAQQRYSA-N	407.517	5.779	30	1	HKEF	
Cc1cc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1	1857539242	QALWLMMFAWZDGK-UHFFFAOYSA-N	403.445	5.731	30	1	HKEF	
CCCCCCCCC/C=C1\C[C@](CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O	34800496	CNIXVXXLFHNKNC-DPUDNOKTSA-N	424.622	5.593	30	1	HKEF	
OC(/C=C/c1ccc(Cl)c(Cl)c1)=N\C1CCN(CCc2ccccc2)CC1	45193440	CZGUJCKXPGCSAS-VQHVLOKHSA-N	403.353	5.670	30	1	HKEF	
N#Cc1ccc2c(-c3cccnc3Oc3ccc(Nc4ccccn4)cc3)cccc2c1	143641616	XEBZDNUNOMTIBX-UHFFFAOYSA-N	414.468	6.704	30	1	HKEF	
C=C1CC[C@@H](O)[C@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12	195320033	XJPACCVLRWWBGH-CNSMCAIOSA-N	416.646	5.705	30	1	HKEF	
CCOc1ccc(C=Nc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587387483	QBKUUXIZDOYVGP-AREMUKBSSA-N	414.505	5.607	30	1	HKEF	
Fc1ccccc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccccc1	587626927	ZGTPWFIXUAMBQI-UHFFFAOYSA-N	423.331	7.679	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2ccc(Cl)cc2n1	587877087	UCNVBYOWOUHMJG-UHFFFAOYSA-N	417.723	5.100	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(OCc2ccccc2)c1	587913647	ASHONGJOBLPWMA-UHFFFAOYSA-N	416.826	6.346	30	1	HKEF	
Clc1ccc(CO/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(Cl)c1	653688018	STPLKWGZACWGKV-VULFUBBASA-N	422.315	6.397	30	1	HKEF	
CCCCCCCCCCC[C@@H](O)C[C@@H](O)C=CCCCCCCCC(=O)OC	2356444115	KRZGFAXNBVEHQE-RPWUZVMVSA-N	412.655	6.479	30	1	HKEF	
CCCCCC1(OC(=O)[C@@]23O[C@]2(CC=C(C)C)C(=O)c2ccccc2C3=O)CCCC1	2356668594	VEYGIBPWFPPESO-CLJLJLNGSA-N	424.537	5.366	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12	2356774123	RCQBVCISWCRYBO-QWOKCVQASA-N	410.686	7.843	30	1	HKEF	
C/C(=C/CCCC#N)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@@H](C)CCCC(C)C)[C@@H]1CC(=O)O	13862218	NOPMAKMFPGTZEJ-UXLJVBOGSA-N	415.662	7.622	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(C)=O	59207272	RTIHXHFJDSPQDB-OCOZRVBESA-N	420.766	10.514	30	1	HKEF	in-vitro
N#Cc1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(CCCCC4)C3)nc12	66112702	NWJZGZSNAOPVHK-UHFFFAOYSA-N	424.426	5.948	30	1	HKEF	
CC(C)(C)C(=O)/N=C(/Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)(C)C	72119678	ZOBLZPFIZRACQS-UHFFFAOYSA-N	410.349	5.398	30	1	HKEF	
Cc1cc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)ccc1Cl	73224777	NYZCUOQEGDYOON-ZMOGYAJESA-N	413.905	5.900	30	1	HKEF	
N#C[C@H](c1ccc(F)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73388247	KDXFUZCOQLCPAH-LJQANCHMSA-N	421.834	5.032	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H](O)[C@@H](CO)NC(=O)CCCCCC	84889696	RVDWAVHWGUAQLV-RPWUZVMVSA-N	413.687	6.276	30	1	HKEF	
CCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCC	86046477	MELDSVQGMXCRMS-UHFFFAOYSA-N	422.782	10.738	30	1	HKEF	
O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(Cl)cc1	95598311	RSZOEBMHNSMXGD-SDNWHVSQSA-N	422.908	6.302	30	1	HKEF	
CC(C)=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1	103191092	GALWCIVUTYJAJG-CMDGGOBGSA-N	423.465	5.844	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O	169621887	IDUASQWTBDNSHW-BGPYFAOKSA-N	422.738	9.721	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587520678	AREJMPXEBJOIKO-HSZRJFAPSA-N	404.506	5.574	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)C	587795662	SBJGJRGWOIOYHP-PEBXRYMYSA-N	418.350	5.728	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)c2ccccc12	587917397	JAHNKKFIINHDEE-UHFFFAOYSA-N	418.661	5.506	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1ccc(-c2cccc(F)c2)c(F)c1	587943978	UKMSLOWAWRSRQU-UHFFFAOYSA-N	403.428	6.360	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(/C=C\c3ccccc3Oc3ccccc3)nc2c1	587950679	TVQPRXPYUDRZAO-KHPPLWFESA-N	416.278	6.160	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	685935602	BTBRBCIRTOKWDH-HQWQRDTBSA-N	414.718	7.881	30	1	HKEF	biogenic,in-vitro
CCCCCCCC[C@]1(CCC)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962648879	YQBSCZPATPDWFO-LMSSTIIKSA-N	418.669	7.180	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(C)C	2356337796	CRHZTCBCKPSKLB-WYIZAALGSA-N	414.674	6.526	30	1	HKEF	
CO[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1	2356570862	YLJFYUPNPBFGPI-WYWFQHIMSA-N	414.674	7.222	30	1	HKEF	
CCCCCCCCCCCC[C@@]12O[C@@H](CCCCCC(=O)O)[C@@H](CC[C@H]1O)O2	2356720843	LHIHPWQSBJXWDE-NXYDZRKXSA-N	412.611	5.968	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CC(=O)c1ccc(O)c(OC)c1	2356808640	ZAOISMIRRILCCH-UHFFFAOYSA-N	402.619	8.011	30	1	HKEF	
CCCCCCCCC(=O)O[C@@H](CO)[C@H]1C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800434	VLRQZZIHXTUEJF-OCIWUJOISA-N	410.595	5.201	30	1	HKEF	
CCCCCCCCCCCCCCCCNC(=O)c1c[nH]c(-c2ccccc2)n1	42889187	IYJWUUFJGIGHHH-UHFFFAOYSA-N	411.634	7.288	30	1	HKEF	
C=CCc1c(O)ccc2c1c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1	45355465	MOQMUMSCPKLYMB-UHFFFAOYSA-N	410.517	5.669	30	1	HKEF	
O/N=C(/c1ccc(Oc2cccc3cccnc23)nc1)N1CC[C@H]2CCCC[C@H]2C1	72182250	UCBJMSZTRLTBQO-WZTCAJTASA-N	402.498	5.070	30	1	HKEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21O[C@@H]1C(=O)c1ccccc1	73162988	UWEDBZMPFLUSBU-SMKTWUOHSA-N	408.582	5.411	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	208950219	OFHCOWSQAMBJIW-OEDKKGRLSA-N	400.647	6.590	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C/C=C\C(C)(C)OC)[C@@H](C)C1=O	238785947	KHLSTGAGUBFXRF-NWROLAGPSA-N	420.590	5.121	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255219343	IEKSXMCTPPBIAY-LADYEXLUSA-N	416.646	5.683	30	1	HKEF	
CCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	299807929	DXPFPAOVLUSNDZ-UAMDRWIMSA-N	402.575	5.118	30	1	HKEF	
C=CCC[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc(O)c(CCC)c2O1	587464380	PFNLIYSIXDNWBP-JOCHJYFZSA-N	404.428	6.190	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)cc2F)N1	587724544	IYEWYDXHCULIMI-MGNBDDOMSA-N	411.677	5.072	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(OC)c1OCc1ccccc1	587900102	MARJCYCEZZGBGY-UHFFFAOYSA-N	422.864	5.034	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cc3nc[nH]c(=S)c3s2)cc1	587920211	FJNXOYSPDNYWCA-UHFFFAOYSA-N	408.935	6.083	30	1	HKEF	
Cc1ccccc1NC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CCC2)[C@H]1c1ccco1	1857562784	DEXQVTQNPOKOLH-XMMPIXPASA-N	424.500	5.332	30	1	HKEF	
COc1cccc(-c2cc(C)c(N=c3ccnc(Nc4ccc(C#N)cc4)[nH]3)c(C)c2)c1	1857635322	LNEJMGHEKJARHP-UHFFFAOYSA-N	421.504	5.550	30	1	HKEF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356423814	LCFUUGFUQQAYMY-DCVNZKIGSA-N	410.686	8.009	30	1	HKEF	
CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356440033	KPJHPDBIDIPMHT-BIYZHREQSA-N	424.669	7.188	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(Oc2ccc3ccccc3n2)cc1)C1CCCCC1	13557871	HGZLMVXCDUENJR-CFUMORPUSA-N	404.466	5.736	30	1	HKEF	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)C=C[C@@](C)(CCC=C(C)C)O2	14713324	HIFBEHOCUHYLOD-WUZNFDRSSA-N	404.506	6.208	30	1	HKEF	
COc1cccc(CCN(C)[C@@H](C)Cc2cc(OC)ccc2C#Cc2ccccc2)c1	27657574	OJUSDRBLTZPJQD-QFIPXVFZSA-N	413.561	5.209	30	1	HKEF	
O=C1C2=C(CCC=C2O)[C@H](C(=O)C(c2ccccc2)c2ccccc2)c2cccc(O)c21	27881910	OTIUZGDYAQEUHW-XMMPIXPASA-N	422.480	5.606	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	33820618	VGQRBDKDCDCWNB-ULBIVEPRSA-N	412.702	7.945	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H]2OC2(C)C)C[C@@H](O)C[C@@H]1O	38791686	KKTRVVGATGKEFQ-NABJBPAWSA-N	414.630	5.721	30	1	HKEF	
N#Cc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1	95555840	OLNJVHLMGIQOJI-UHFFFAOYSA-N	400.547	5.351	30	1	HKEF	
CCc1n([C@@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccccc1	95589784	HGDPYNXXZGBVEY-NDEPHWFRSA-N	421.520	5.605	30	1	HKEF	
CCCCCCCCCCN1C=C/C(=C/C=C2/C=Nc3ccccc32)c2ccccc21	367721999	AVTCVELATAALLZ-GJEUYDLNSA-N	410.605	8.344	30	1	HKEF	
Cc1c(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc(-c2ccc(F)cc2)n1C	587165633	HCFXZGCPFGIQJQ-UHFFFAOYSA-N	409.262	5.317	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)c1ccc(Br)cc1)CC2=O	587458056	PJGGNVJNHHNDSK-LAUBAEHRSA-N	414.299	5.138	30	1	HKEF	
CCCCCCC[C@H](C[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)SC	587609059	UNNZXROHTLFNKU-VOQZNFBZSA-N	414.567	6.205	30	1	HKEF	
Cn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c2ccccc21	587627641	GKCNHTSOGARAQM-UHFFFAOYSA-N	407.317	6.236	30	1	HKEF	
CC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587815641	OAEDEODHVHXURH-YNGSHCPLSA-N	402.307	5.010	30	1	HKEF	
Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cs1	587897842	XQAMDJVNYGPBMO-UHFFFAOYSA-N	415.345	5.136	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C(C)=C(O)C3=O)[C@]1(C)CCC[C@@H]1C	2356715807	SDASYXVYHKEEBW-CWSJWDTPSA-N	424.537	5.805	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C	2356762423	XNNFSCUGVQFHNA-ARYJYJKDSA-N	412.658	6.878	30	1	HKEF	
CCCc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)[C@@H]2c2ccccc2OC)cc1	96176404	DRKWNDDKBSBSPN-NRFANRHFSA-N	407.510	5.163	30	1	HKEF	
CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783210	OIQBFSJIAYCREW-DPOKWSEZSA-N	416.558	5.216	30	1	HKEF	endogenous,in-man
CCC1=C(O)c2c(oc(-c3c(C)sc4ccccc34)cc2=O)C(CC)(CC)C1=O	102808292	JUIGMIWBSWBQAV-UHFFFAOYSA-N	408.519	6.150	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@]1(C)CCn2cnc3ncnc(c32)N1O	238738768	YUVFIHRLMIHDBO-OSMMHQCFSA-N	423.605	5.763	30	1	HKEF	
Fc1c(F)c(F)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2c1F	587093978	XDOZQUNHMRELBS-UHFFFAOYSA-N	402.191	5.824	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279258	FOVHKMQFJLVZEW-UHFFFAOYSA-N	401.547	8.005	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#Cc2ccccc2)(c2ccccc2)N1	587816060	SVLOODXAUOBDRL-MZNJEOGPSA-N	420.325	5.418	30	1	HKEF	
CC1=C(C/C=C(\C)CC/C=C(\C)Cc2ccc(C)cc2C)C(=O)c2ccccc2C1=O	1772639734	MDLDPAVUVIRAED-AIIDXRDLSA-N	412.573	7.305	30	1	HKEF	
CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)c(Cl)c(Cl)c2)cc1	1857644852	ZGLGANBSTZWTSE-PCLIKHOPSA-N	408.716	6.119	30	1	HKEF	
COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)c(OC)c1	1857774547	MQGSOGYYTDUMCZ-VUWKKMCJSA-N	410.473	5.314	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@H]1O	26575531	JOYRNJIWPUZFBJ-UBNGHMJGSA-N	402.575	5.064	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	255250169	NYWZDGGKTLARLX-OMFSDFRDSA-N	400.691	7.635	30	1	HKEF	
C/C(=C\C(=O)CC(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	255274538	VZSIZUFIBLOATL-FJUMRIJNSA-N	414.630	5.459	30	1	HKEF	
Cc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Br	586914064	UGRBOQMIJADXFA-NRFANRHFSA-N	419.363	5.283	30	1	HKEF	
N#CC[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328329	JKHYAXVDKJLAPT-JTHBVZDNSA-N	407.828	5.353	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21	587814730	VFUWYHZCMLEFPI-AZZJSKFUSA-N	410.415	7.035	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1Cl	587892847	NTHFTGSOMIKLHI-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
N#CCCCC[C@]1(c2ccccc2Cl)NCCc2cc(-c3ccccc3)ccc21	962662643	LQQKNWILILSINF-SANMLTNESA-N	400.953	6.480	30	1	HKEF	
COc1ccc([C@]2(/C=C/N(C)C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963194225	TXCILZSVQNRDBU-YWMVXADISA-N	423.560	5.137	30	1	HKEF	
COc1ccc(/C=C2\C[C@H](C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1	1772604402	XKCVGAUSEIAHBC-ZWYSEUAFSA-N	424.972	6.166	30	1	HKEF	
C=C([C@H]1C[C@H](CC)C(C)(C)O1)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@@H]5O[C@H]5CC[C@]4(C)[C@H]3CC[C@@]21C	2356379708	GBGGWNUFVGIUCL-LQQYTHOESA-N	424.669	7.093	30	1	HKEF	
CC(C)(O)CCC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356498000	GEYCTESILRJHOA-QYOSXDNZSA-N	416.646	5.827	30	1	HKEF	
CCC(C)(C)COCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356679794	HMMGIQJKGBDROU-JJAANBCZSA-N	414.630	6.156	30	1	HKEF	
O=C(Cn1c(C(=O)/C=C/c2cccs2)nc2ccccc21)c1ccc(Cl)cc1	5596402	IGVSFSRTEDAOEU-VAWYXSNFSA-N	406.894	5.530	30	1	HKEF	
C=C[C@H]1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1O	13602233	SFOZOPCLGVVKKM-RGVVADSYSA-N	414.718	7.881	30	1	HKEF	
C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27420225	JEWYYHKAARSEJX-AXVGZIBDSA-N	408.582	5.747	30	1	HKEF	
CC(=O)CCCCCCCC[C@@H](C)CCCCCCCCCCCCCCCC=O	169622790	LQMBZUIUMTXIQA-MHZLTWQESA-N	422.738	9.383	30	1	HKEF	
C=C(C)COCCNc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587470404	MJFBWDNDQJHXJF-RUZDIDTESA-N	409.526	5.230	30	1	HKEF	
Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)n1Cc1ccccc1Cl	587644661	KAIBPLYPCBVYJF-UHFFFAOYSA-N	404.857	5.735	30	1	HKEF	
CCCCC#Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587821844	YIUSDNXTSKUEOQ-QRQCRPRQSA-N	400.335	5.754	30	1	HKEF	
Fc1ccc(Oc2ccc(/C=N/NC(=S)Nc3cccc4ccccc34)cc2)cc1	653703197	NBVWUGOYPFUNOB-WGOQTCKBSA-N	415.493	6.092	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12c1c(F)cccc1C[C@@H]1CCCN12	963108918	UCOLNCKASVMGAS-IUGBQFMMSA-N	420.572	6.079	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(C)C)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27425850	ZGARJBGCNNCMBV-AXVGZIBDSA-N	408.582	5.440	30	1	HKEF	
Cc1cc(C(F)(F)F)n2nc3c(C#N)c(C(F)(F)F)cc(-c4ccccc4)c3c2n1	28948255	VCSFQOGEUNEOIY-UHFFFAOYSA-N	420.316	5.767	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H]1CO[C@@H](COP(=O)(O)O)CO1	43504424	GHILRJKBIKBQTE-VQTJNVASSA-N	408.516	5.361	30	1	HKEF	
C=C[C@H]1CN(CCCCCCC)CC[C@H]1CCN(C)c1ccnc2ccc(OC)cc12	49625530	INXYGYDFRWCCMF-XZOQPEGZSA-N	423.645	6.164	30	1	HKEF	
Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(Oc2cc(Cl)ccc2Cl)n1	72184227	TYTMFYDEDHIDSZ-NKFKGCMQSA-N	406.269	5.350	30	1	HKEF	
N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1	138688386	CWRLFOJCFRYVJX-UHFFFAOYSA-N	410.907	5.321	30	1	HKEF	
C=C(C)/C=C/C[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C/C1	169292581	CZECWCCJJGKHQY-PWWZBIKUSA-N	400.559	5.209	30	1	HKEF	
CCOc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O	169342819	SYEBWDBFEZMPGA-HSZRJFAPSA-N	417.509	5.137	30	1	HKEF	
N#Cc1cc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc2cc1C(F)(F)F	587157561	BEKCVNVICKYTMU-UHFFFAOYSA-N	409.342	5.739	30	1	HKEF	
N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2cccs2)n1	587530216	DFQSAANFTIXKSQ-HXUWFJFHSA-N	403.507	5.111	30	1	HKEF	
N#Cc1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)nc1	587589596	VWLQHQKEKXRASZ-ZEQKJWHPSA-N	420.424	5.029	30	1	HKEF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)c1	587932378	DIOSEAUHIFGGMK-UHFFFAOYSA-N	420.266	5.245	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(Cl)c3)no2)cc1	1857553563	OAZHMXVKISVAFV-NTEUORMPSA-N	415.876	6.470	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC(=O)C3=C4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)NC1	2356466898	WHGOIMQNGLTRNW-RWJVFMHWSA-N	413.646	5.274	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356468331	XRXZKBAAJAKIMB-JJHFTQQJSA-N	408.626	6.430	30	1	HKEF	
C=C[C@](C)(O)CC[C@@H]1[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]2C(C)(C)CCC[C@@]12C	2356514331	DCILUYPDJYRJOB-XQQFTIAHSA-N	406.607	5.185	30	1	HKEF	
CCCC#C[C@@]12CO[C@@H](C1)[C@H](COCc1ccccc1)[C@H]2C/C=C/CCCC(=O)O	26007504	ZDGRUBILZFBAKV-PJYPISAWSA-N	410.554	5.229	30	1	HKEF	
CCCCC/C=C\C[C@@]1(COC(C)=O)C=CC(=O)/C1=C\C=C\CCCC(=O)OC	40423447	FFJWZZQBWBDIJB-KIAABSMMSA-N	402.531	5.027	30	1	HKEF	
Cc1ccc(F)cc1NC(=O)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F	68574992	REPMQZATDRQXEF-UHFFFAOYSA-N	408.317	5.362	30	1	HKEF	biogenic
O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CC[C@H]2CCCC[C@@H]2C1	72182809	HNTBRFOFTJPWTI-WFFGRJOCSA-N	420.340	5.829	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@H](C)C[C@H]4[C@]3(C)CC[C@@]21C	112959279	YTTSTILQZWUCRJ-COIXGXHRSA-N	406.610	7.243	30	1	HKEF	
C=C(CC[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	257573934	VRCVXRWYXYWACO-WTUDIISHSA-N	412.658	6.590	30	1	HKEF	endogenous,in-man
Cc1cc(Br)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc1F	587137887	QPILYIGRFBNFNE-UHFFFAOYSA-N	409.056	5.074	30	1	HKEF	
C=CCOc1cc(Br)ccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587456993	DETDDCDYNATSOS-HXUWFJFHSA-N	417.299	5.379	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2cccc(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587732989	PGTJCTVMEHKNPW-KQHSUYLTSA-N	405.286	5.055	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC2CCCCC2)cc1F	587915793	URDIADIBMKNGLW-UHFFFAOYSA-N	402.853	5.540	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC[C@@H]2c1ccc(Cl)cc1	963195094	OLLGBGVVTQVTNK-PFBJBMPXSA-N	412.964	6.626	30	1	HKEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@H](CC1(F)F)C(=O)O[C@@H]2C	1772629921	ZXVZGDFWMJMYDZ-ZBEVZSPBSA-N	408.448	5.102	30	1	HKEF	
N#Cc1ccccc1C(=O)Cc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12	1857534399	QTSGAGTZSIEBJG-UHFFFAOYSA-N	419.406	5.400	30	1	HKEF	
CC(C)CC[C@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@H]1C	2356753141	WWYHRXFSXFZAEV-NCRLYLEJSA-N	412.614	5.680	30	1	HKEF	
CC(C)(C)CC(C)(C)/N=C1\Nc2ccccc2N[C@]12C[C@@H]1CCN3C(=O)CC[C@H](C2)[C@H]13	36383097	LEBQQANQBWUNJK-VLZNGSAZSA-N	422.617	5.297	30	3	HKEF	
C#CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1	5045375	ISBXWFKSXUQRHL-QFIPXVFZSA-N	403.522	5.512	30	1	HKEF	
C=C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	40492469	JEWYYHKAARSEJX-VQUVYUSASA-N	408.582	5.747	30	1	HKEF	
CCCCCCCCCCCCNc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1	73168631	VRAGRRVCHCWBDT-VWLOTQADSA-N	409.574	5.351	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OCC[C@@H](C)[C@@H]1OC[C@@H](C)[C@@H]1C	95636500	ZCUWWXOQGVECNU-BIATYSSJSA-N	410.683	7.708	30	1	HKEF	in-vitro
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)cc1	169328433	MPHRSTKMSRFCFW-LAJGZZDBSA-N	424.588	6.678	30	1	HKEF	
Fc1cccc([C@H]2C[C@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1F	587153108	WCJATARTIVDFFR-NXEZZACHSA-N	406.276	6.150	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ccc(F)cc1	587625147	AITJTWUQDNUQQR-UHFFFAOYSA-N	404.285	5.905	30	1	HKEF	
C[C@H](C(=O)O)c1c(-c2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626653	VOUPUPVDUQQFGG-QMMMGPOBSA-N	419.296	6.200	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(SC2CCC2)c1	587896351	LMLPOYSODOATER-UHFFFAOYSA-N	404.362	5.348	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)cc1Br	587899923	JXYOGSMGQILJHD-UHFFFAOYSA-N	414.524	5.582	30	1	HKEF	
CCC(C)(C)[C@@]1(c2ccc(C#N)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962692564	BXVQHJUCNPURAL-NBGIEHNGSA-N	408.586	5.741	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCC[C@]1(O)C(=O)C=C[C@@H](O)[C@@H]1O	2356333822	WSLKVXXQIATOBK-VJTSUQJLSA-N	408.623	5.396	30	1	HKEF	
CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@H](C)C(C2=C(O)[C@H](C)N(C)C2=O)=N1	2356344136	ZZLORXCOISZFNX-MYGLTJDJSA-N	408.586	5.068	30	1	HKEF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1	2356448739	NGVZICUXTBJFIV-RNKYLYPWSA-N	424.625	6.423	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)C=C3C[C@H](O)CC[C@@]3(C)O)CCC[C@@]12C	2356684910	XRFGFXGGECRLBE-ZMQHIQCBSA-N	418.662	6.073	30	1	HKEF	
CCCCCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]32)C1=O	2356802797	WLAKCIVVVFGUDO-GTKJVGNCSA-N	413.602	5.803	30	1	HKEF	
C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1)C(=O)O	13557769	WNTUWXVFZSTHHX-VNSNFZHPSA-N	418.493	5.522	30	1	HKEF	
C=CC[C@H]1CCC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1	36175664	QYZZHKZREHQWLD-BTYIYWSLSA-N	410.913	6.054	30	1	HKEF	
O=C1Nc2ccc(F)c(F)c2[C@](CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F	64380869	MDQWWLFECZBWGW-KRWDZBQOSA-N	424.291	5.413	30	1	HKEF	
C=C[C@@H](O)c1cc(C)ccc1/C=C\C=C/C(C)=C\Cc1oc(=O)c(C)c(OC)c1C	83924254	IARZNGNUCPKITA-RJSWPFRSSA-N	406.522	5.551	30	1	HKEF	in-vitro
Clc1ccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)c(Cl)c1	95592485	QIWSELBRCGUQEC-DZHDYZGWSA-N	405.325	5.017	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1	139557564	BFXXTBYEACJIDU-IZZDOVSWSA-N	419.311	7.181	30	1	HKEF	
CCn1c2ccccc2c2ccnc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c21	169353516	GZCHXJPJRHFKND-ZHACJKMWSA-N	416.477	5.131	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccccc2F)c1	200840710	SVHFFSWZIXTCGI-UHFFFAOYSA-N	412.420	5.432	30	1	HKEF	
C/C1=C\Cc2c(O)c(Cl)c(C)c(c2O)/C=C2\C(=O)C(C)(C)O[C@@H]2/C(C)=C/CC1	238789422	XJTUYADTDTZVSU-MCJPNPOMSA-N	402.918	5.418	30	1	HKEF	
C=CCCCC[N@+]1(C)[C@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	261083596	CCXOXKSAHHQWSK-GGCIBVLUSA-N	413.629	6.630	30	1	HKEF	
N#Cc1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)nc1	587589594	VWLQHQKEKXRASZ-JYFHCDHNSA-N	420.424	5.029	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587803400	PTXXQGWNHUYCSG-LAJNKCICSA-N	412.306	5.069	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(I)c1F	587918016	YQKRBVBKGYPYEC-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
CCC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@H](C)CCC	1857763486	VMTBVKUNTWYHGV-GWSMZIFCSA-N	404.558	6.251	30	1	HKEF	
C[C@H](CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	2356413952	CLJMBUJDDWPCLN-BBQCXKHLSA-N	410.598	6.214	30	1	HKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356589440	XVRFEJATNHSMCK-ZCRZTVEHSA-N	414.630	5.459	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356607511	KLBGJWZOEBVXJL-IUMWASOSSA-N	414.718	8.025	30	1	HKEF	
COc1ccc2cc([C@H](C#N)OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)ccc2c1	38938709	ZSZVYNGBRKTWKV-JENIJYKNSA-N	404.293	5.547	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(OC)OC	43273942	MWKLTRQTQCESCG-YIVRLKKSSA-N	407.532	5.349	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCN1Sc2ccccc2[S@@]1=O	43411689	LQRANVUOXNESSK-AXJYFYFYSA-N	421.716	8.069	30	1	HKEF	
CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1	44220473	PUNGWIPHFZGOGC-UHFFFAOYSA-N	418.331	5.950	30	1	HKEF	
COc1cc(-c2ccc(C(C)(C)C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1	45285322	AOJOORYEHDDWCH-INIZCTEOSA-N	414.553	5.078	30	1	HKEF	
COc1ccccc1/C=C(/SCc1ccc(C)cc1)C(=O)c1ccc(Cl)cc1	64553931	ZQQPGHFWKYOSLE-HZHRSRAPSA-N	408.950	6.814	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl	103522662	QLHUNSCIBCVCIV-KOXKPCSVSA-N	422.352	6.391	30	1	HKEF	
C=C(C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621400	NMTGDMNIHVGVNP-CSEIBGEGSA-N	414.674	6.526	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2ccc(Cl)cc2)N1	587701628	OBTNPSQCZPCWIK-RWTORFTKSA-N	407.714	5.298	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1csc(/C=C\C(=O)c2ccc(Cl)cc2)c1	587919310	YWVQKLALMGLYSJ-KTKRTIGZSA-N	413.325	6.359	30	1	HKEF	
Cc1cc(-c2ccc(C#N)cc2)ccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1	1857543420	AQCUTEKWNAVLIP-UHFFFAOYSA-N	402.461	5.683	30	1	HKEF	
Brc1ccc(-c2csc(N/N=C/c3cc4ccccc4s3)n2)cc1	1857548779	VCPXDRMZVWXKKA-KEBDBYFISA-N	414.353	6.233	30	1	HKEF	
N#Cc1cccc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)c1	1857569324	OWSHWZWAQOVKRN-FQEVSTJZSA-N	414.818	5.085	30	1	HKEF	
Fc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1	1857606548	QLNJBWXLHOCOFI-AUEPDCJTSA-N	420.296	6.059	30	1	HKEF	
O=C(O)[C@H]1CCCN(CCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1	1857631118	RQGXCCZEKTTXDP-XJPNONJMSA-N	411.505	5.793	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4)cn3c2)cc1	1911571141	RCAVBQYIUMUXTI-QFIPXVFZSA-N	410.473	5.162	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	2356564071	SPMYJZJNYRWSFW-SOGJZFECSA-N	422.697	8.319	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1C[C@@H](OC(C)=O)O[C@H]1OC(C)=O	2356655279	DQENVRIDXFEYAZ-NQTWHEGUSA-N	404.547	5.300	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]23C[C@@H]3C[C@]23C[C@]24C[C@H](CO)C[C@@H]2C[C@]24CC[C@@]13C	2356708390	NVHVRPXPHFEYKX-CIJGIJERSA-N	416.561	5.189	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@@]2(C)[C@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356871700	NEBNSMXNXAJNMI-DYCBMTEISA-N	422.641	5.960	30	1	HKEF	
CO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1	5351333	YXIAKADBIZQTQI-ROMGYVFFSA-N	423.509	5.309	30	1	HKEF	
C[C@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1ccon1	12339899	HLHOLNINVDTNAJ-MRXNPFEDSA-N	403.463	5.568	30	1	HKEF	
C=C(C)CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)C(=C)C	14711671	CBIZXZGHIBJYRA-WNSKOXEYSA-N	424.493	5.307	30	1	HKEF	biogenic
CCc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccc(Cl)cc1)c1ccccc1	17188733	UMTVPRCWTCIJFA-VXAWDXFISA-N	415.884	5.606	30	1	HKEF	
CC(C)C/N=C(/N)c1ccc(-c2coc(-c3ccc(/C(N)=N\CC(C)C)cc3)c2)cc1	26376612	MKMHCJRUSRBBPY-UHFFFAOYSA-N	416.569	5.336	30	1	HKEF	
O=C(Nc1ccccc1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	28475916	VFWLXMWVDAVURC-UKTHLTGXSA-N	411.288	6.534	30	1	HKEF	
N#Cc1cnc2ccc(NCc3ccccn3)cc2c1Nc1ccc(F)c(Cl)c1	36177431	BEYSNYOQAFDZBA-UHFFFAOYSA-N	403.848	5.650	30	1	HKEF	
O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1	66111992	DZKRZQBQPJIRNJ-UHFFFAOYSA-N	416.524	6.321	30	1	HKEF	
Cc1ccc2cccc(Oc3cc(/C(=N/O)N[C@@H]4C[C@@H](C)CC(C)(C)C4)ccn3)c2n1	72185858	UBUPNPDFGKRAPP-OXQOHEQNSA-N	418.541	5.671	30	1	HKEF	
CCCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O	85595394	WBDMHJFKPACPKA-VWLOTQADSA-N	412.526	5.416	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCCC	85831523	UCRIYJGAQPNYAP-KAYWLYCHSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@@H]2c1ccc(-c2ccccc2)cc1	95578647	SELHMJJKAWZPBV-CJAUYULYSA-N	415.533	5.521	30	1	HKEF	
O=C1CCCCCCCCCC/C(=N/OCc2c(F)cccc2Cl)CCCN1	103210451	MITYHLXAJOAJAO-ITYLOYPMSA-N	410.961	6.163	30	1	HKEF	
CCCCCCCCC/C=C/C(C)=C\C(=O)NCCCN(C)CCCCN(C)C	238740772	BCPJGCLSZKMOQN-HZJLJGPOSA-N	407.687	5.410	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC	238748714	PMXCYCYBKVMIHN-XMMPIXPASA-N	412.655	7.523	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	257397243	CMQUSRGUOMCHOZ-ZILCQOKWSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
N#Cc1nc(Cl)cc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c12	587015049	CRORHIVBJLYBKH-UHFFFAOYSA-N	406.685	5.580	30	1	HKEF	
CCCCCCCCCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587443641	WXOHNDNDGRQKKC-YIXXDRMTSA-N	422.565	6.703	30	1	HKEF	
C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CC=C	587599435	XJDFJPOYKCXCHP-BVAGGSTKSA-N	414.457	5.388	30	1	HKEF	
CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c(C)cc(Cl)cc12	587626908	JZEICAVZLHXLKH-IBGZPJMESA-N	418.965	5.007	30	1	HKEF	
Cc1ccc([C@@]2(CCCC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587731645	IWFBVXUCLSUQCE-YCRPNKLZSA-N	401.323	5.368	30	1	HKEF	
CCCCCCCCCCC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587810396	CLWBJKICYWECDM-JTSKRJEESA-N	412.431	7.259	30	1	HKEF	
CCCCCCCCNC(=S)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC	587869373	IHGZQEQMIAVAKD-UHFFFAOYSA-N	414.497	5.056	30	1	HKEF	
CCCCCCCN1C(=O)[C@@H]2[C@H]3c4ccccc4[C@@H](c4cc(Cl)ccc43)[C@H]2C1=O	1857613849	GFRHFFLFCWZVNO-MYDTUXCISA-N	407.941	5.502	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356345031	JUGXQEJPWDYOJV-VOUMBATISA-N	400.647	6.568	30	1	HKEF	
CCCCCCC=CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	2356466642	OIDVFUQQVKYQTG-QHCPKHFHSA-N	401.591	6.056	30	1	HKEF	
CCCCCCCCCC(=O)OCC=C(C)C(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)O	2356566145	WMOKHWUQKBOOIB-BWKNWUBXSA-N	420.590	5.108	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC=C2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC	2356590019	BGVRLHTZYLTSAD-KPONDAPGSA-N	406.654	7.561	30	1	HKEF	
COC(=O)C(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356678135	UNYDIALNDIIQRC-ROCYXGOSSA-N	424.625	6.446	30	1	HKEF	
CCCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@@H]1C[C@](C)(CC)OC1=O	2356715055	OWFYHBHEOSYHPT-FBLLAGFSSA-N	419.606	5.147	30	1	HKEF	
Cn1cc(/C=N/n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21	1881022	FGPRJQDJDHNLQF-KIBLKLHPSA-N	418.909	5.152	30	3	HKEF	
CC(C)(C)C1CCC2(CC1)/C(=N/c1cccc(C(F)(F)F)c1)N=C(S)N2CC#N	17918902	XFXXHPSXNGEAJU-UHFFFAOYSA-N	422.520	5.835	30	3	HKEF	
CC(C)=C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	40411774	BSEBVXAFMZVRFJ-CAVUVSGNSA-N	414.630	5.315	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@]1(C(=O)OC)CO1	43242174	FDBHWGLDXZMKBX-AREMUKBSSA-N	410.683	8.140	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2OC(=O)C=C2C(C)(C)C1	66251653	ZYNHYMOVEZHCHK-FYYLOGMGSA-N	420.634	7.051	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2	104033313	MXQHKCVYGNWTQM-PMIVHWTLSA-N	417.889	5.076	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C	104048008	UXHZAKSGCKSDHJ-DVSFFSCISA-N	413.583	5.736	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118922828	GHGKPLPBPGYSOO-LWINXXIXSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	135619841	FSEFAXVBEFFTJL-OYQPQXIVSA-N	412.702	7.801	30	1	HKEF	
C=C[C@](O)(C(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137573169	VJZMDHUFPFDPDV-CSQVSPFZSA-N	400.647	6.136	30	1	HKEF	
CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	299872610	MKGZDUKUQPPHFM-MDMLBKKXSA-N	410.686	8.009	30	1	HKEF	
N#Cc1cc2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)[nH]c2cc1C#N	587113287	GKDAGYDGNLGTDU-UHFFFAOYSA-N	404.351	5.784	30	1	HKEF	
CCCCCCCS(=O)(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587407905	CRDHHXNDSRZDBR-JOCHJYFZSA-N	415.555	5.028	30	1	HKEF	
C=CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Br	587455711	FGSZNDKSKFWSEU-FQEVSTJZSA-N	417.299	5.379	30	1	HKEF	
C=C(C)[C@H]1CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)[C@@]1(C)CCC(=O)O	1772602217	PJLZLRXAGSMTOQ-CCVCTLJFSA-N	418.618	6.403	30	1	HKEF	
COc1ccccc1[C@@H]1c2c(ccc3ccccc23)OC(=N)[C@]1(Br)C#N	1857598617	ODEOVAQBDFFGJM-CTNGQTDRSA-N	407.267	5.007	30	1	HKEF	
C=CCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCC=C)c(OC)c2)cc1	1911576673	YFXHLKNDJDCMTB-DRVXAVFSSA-N	418.489	5.562	30	1	HKEF	
CC1(c2ccccc2)CC(C(=NOCC(=O)c2ccccc2)c2cc3ccccc3o2)C1	2356309093	YKASQIOIJJMTKT-UHFFFAOYSA-N	423.512	6.404	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)=CC)(C(=O)OC)CCC[C@]4(C)[C@H]2CC[C@H]1C3	2356653270	HXFYEHBYHKANLS-AMPVCUKYSA-N	414.586	5.618	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356697457	HYALICAWDSDCPS-SENGASOISA-N	412.658	7.022	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O	2356774136	RFGKNIQKUIOMJZ-RMWGXBEESA-N	418.574	5.057	30	1	HKEF	
C=C1N(C)c2ccc(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=C)N4C)cc2C1(C)C	1656528	KZCOEVFPCUHFIU-UHFFFAOYSA-N	408.567	5.002	30	1	HKEF	
CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCC(=O)O)c1C	38155576	CKCWVWCTPJLJLY-UHFFFAOYSA-N	421.578	5.700	30	1	HKEF	
CC[C@H](Nc1c(-c2c(F)cc(F)cc2F)c(F)nc2nccnc12)C(F)(F)F	103171108	WZWPSFOVESNUAN-JTQLQIEISA-N	404.289	5.001	30	1	HKEF	
CCCCCCCN(C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	103252456	KUWNYQSGXDSFCP-SSVBDUDVSA-N	402.667	5.778	30	1	HKEF	
CCCCCCCCCCC[C@@H](CCOc1ccc(C(=O)OC)cc1)SC(C)=O	169340420	RFNFWWMOPJNWDY-QHCPKHFHSA-N	422.631	6.811	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccc(N)cc5)C(=O)CC[C@]43C)[C@H]1CCC2=O	253682310	HIKKUMIMNQGLJW-PDICYQEDSA-N	409.595	5.790	30	1	HKEF	
C=C(C)[C@@H]1CCC2=C1[C@H]1CC[C@@H]3[C@@](C)(CC[C@@]4(C)C(C)(C)CC[C@]34C)[C@]13C[C@H]2OC3=O	255260005	PUTPRDKAFYOJSP-ICPHPSMWSA-N	422.653	7.244	30	1	HKEF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	261496834	KVJVJJWIEXCECB-HFJUNHDRSA-N	416.646	5.540	30	1	HKEF	endogenous,in-man
N#Cc1cc(Cl)c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)[nH]c2c1	587113784	LIAYSBRPDVYIOD-UHFFFAOYSA-N	413.786	6.566	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336057	XNCJSOWBABZTCX-BGWNEDDSSA-N	421.855	5.610	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(I)c3)c(C#N)c2c1	587642496	OBESCNGHKHSXBJ-GFCCVEGCSA-N	400.263	5.825	30	1	HKEF	
C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3)cc2)c(OC)cc1O	1857621747	UWEVCKXPPWFGMG-NTCAYCPXSA-N	414.457	5.245	30	1	HKEF	
CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)C(=O)O	2356486189	IKUIJYZNRMQNBM-UHFFFAOYSA-N	424.581	6.611	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@]45C[C@H]4C[C@@H](CO)C[C@]54C[C@]34C[C@H]3C[C@]213	2356708389	NVHVRPXPHFEYKX-ARIANHRCSA-N	416.561	5.189	30	1	HKEF	
CCCN(CC1CCC1)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1Cl	13584792	MUSMKRABVBLXDR-UHFFFAOYSA-N	423.948	5.022	30	1	HKEF	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)C=C[C@](C)(CCC=C(C)C)O2	14713321	HIFBEHOCUHYLOD-JYSHFMIGSA-N	404.506	6.208	30	1	HKEF	
C=CCO[C@@H](C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21)c1ccccc1	14968766	IGNUMFRXLRBTMF-HHHXNRCGSA-N	411.545	6.894	30	1	HKEF	
CCCN(C)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1	101554744	FXHALLFKKHHPNQ-TYKWCNGQSA-N	404.982	5.455	30	1	HKEF	
CC(=O)C1=CC[C@@H]2[C@](C)([C@H](O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]23C)[C@H]1C=O	238772031	PZBIPBRJSMCEAX-WAEZVMSBSA-N	400.603	5.357	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587706594	QQWASTMWOSPZBH-WPPNPWJKSA-N	420.166	5.389	30	1	HKEF	
CC[C@H](C)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC	1911586054	NNIWSKRXHHVFEO-VZXISYHRSA-N	424.493	5.324	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(C)CC[C@H](O)C[C@@H]3[C@H](C=O)[C@@]21O	2356408223	XZVFKHAABZAWQF-PYOKJGCJSA-N	418.662	5.618	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C	2356463458	ZXFOHODDTUTXQT-SIKKYDONSA-N	412.658	6.734	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]2(C)C(=O)C[C@@H]2C(C)(C)C(=O)C=C[C@@]21C	2356491484	JWYYDVOSVUNNDZ-KXLSXUBNSA-N	418.533	5.454	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCC=C(C)C)[C@H]1C=C(C)CC[C@H]1C(=C)C	2356520085	ZJVXDMICLAHVAH-UGIQSDBZSA-N	410.730	10.007	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(CC(=O)O)CCC[C@]43C)(C2)[C@H]1OC(=O)C(C)=CC	2356562541	VSTMJKBVMSMNJX-KCRVDNNBSA-N	414.586	5.918	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356690237	QEGQIJLALWETNE-CTKAKYENSA-N	410.598	5.698	30	1	HKEF	
COC(=O)CCCC#C/C=C/CCCC/C=C(Br)\C=C/Br	17108617	UWBYQKWMZGTEIS-CKNKBZHISA-N	418.169	5.637	30	1	HKEF	
C=CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21	58504820	AZZVQRJUIXNDDK-LIHJZYAESA-N	424.669	7.532	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1ccccc1	96914265	NWAPWZJIEKHAEJ-KTKRTIGZSA-N	400.651	7.523	30	1	HKEF	
CC(C)=CC[C@@]12C[C@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378451	OIQBFSJIAYCREW-GAKIBJFNSA-N	416.558	5.216	30	1	HKEF	in-man
CCCCCCCCCCCCCCCC(=O)OC/C=C\c1ccc(O)c(OC)c1	141870096	YIBOXUZUHGOJRD-MSUUIHNZSA-N	418.618	7.439	30	1	HKEF	
N#Cc1ncn(Cc2ccccc2Cl)c1/N=C/c1cc(Cl)cc(Cl)c1O	473097116	DALKCVMSYFMKDO-LIMNOBDPSA-N	405.672	5.219	30	1	HKEF	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279244	PUQHPMJDQHQLTD-AVQMFFATSA-N	405.582	8.301	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587371359	CCKUPUFWOMYRQE-GIOPPVMHSA-N	414.542	5.774	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#Cc3ccccc3)c2)N1	587817696	DQIVWKUPDSAOME-UPCLLVRISA-N	420.325	5.612	30	1	HKEF	
COc1ccc(C2=Cc3ccc(F)cc3[C@H](CC(C)=O)N2c2ccc(C#N)cc2)cc1	653795309	XTUOTTXOPBBSCH-SANMLTNESA-N	412.464	5.744	30	1	HKEF	
CCCCC[C@]1(c2ccc(O)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196824	RNEGLVLWUKIQOU-NSOVKSMOSA-N	410.561	6.339	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-c2cccc(F)c2)nc1	963198847	WWSFBEQDQBZYOZ-NSOVKSMOSA-N	419.503	6.100	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccsc3)c2)cc1	1772618831	FYRHESFAFIUCSB-QHCPKHFHSA-N	419.546	5.199	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C)cc4)cn3c2)cc1	1911583106	XKEINAFABHINCV-HSZRJFAPSA-N	424.500	5.470	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCCCCCC(=O)O	2356377663	IBMXIRMZAXDICC-UHFFFAOYSA-N	408.711	9.619	30	1	HKEF	
C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356386621	QBELBHLXULBXFK-RQARKVJTSA-N	410.598	5.875	30	1	HKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C	2356561442	DFIVKIIAHILUSC-YADASKNXSA-N	404.591	5.362	30	1	HKEF	
COc1ccc(CO[C@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1	28358675	YVYMSCJCDNSKOU-HHHXNRCGSA-N	423.516	5.582	30	1	HKEF	
CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP(=O)(O)O)O1	36184624	VOGLVEXYHHYNNM-OBDVNYBASA-N	420.527	5.875	30	1	HKEF	
CCCCCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2	64539752	SSZMTSDRKKYOHE-UHFFFAOYSA-N	424.673	8.235	30	1	HKEF	
CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21	82154736	NYOBROGIUZRYDL-UHFFFAOYSA-N	409.619	6.404	30	1	HKEF	
CCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C=C(CCCCCCC)OC=C2C1=O	85835603	YMXPNDJGGNEMOH-RUZDIDTESA-N	416.558	5.886	30	1	HKEF	
CC(C)=CC[C@@]12C[C@@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783213	OIQBFSJIAYCREW-RPPIVITFSA-N	416.558	5.216	30	1	HKEF	endogenous,in-man
Cc1ccc(S(=O)(=O)/C(=C/c2cccs2)C(=O)c2ccc(Cl)cc2)cc1	101546770	UOXICEXTGQEOJC-CPNJWEJPSA-N	402.924	5.408	30	1	HKEF	
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\Nc1c(F)c(F)cc(F)c1F	103290950	SMNNVEJTYKJENP-BPSATZDMSA-N	408.351	5.019	30	1	HKEF	
N#CC[C@@]1(c2ccc(Br)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587506093	OYDRXLSJGCTXMC-NRFANRHFSA-N	414.274	5.241	30	1	HKEF	
Cc1c(F)ccc2c1[C@]1(NCC2)/C(=C/c2cc(Cl)ccc2O)C(=O)c2ccccc21	962369829	BHHURJJTGPIZGL-WUGCZOJMSA-N	419.883	5.162	30	1	HKEF	
CCCCCCC=CCCC=CCCCCCCCCCCCCCCCC(=O)O	2356307379	UXXYLUHZAGKUQH-UHFFFAOYSA-N	420.722	9.786	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356422708	SSLWARVWYFRUNX-KTGHJPBOSA-N	412.614	5.523	30	1	HKEF	
C[C@@H]1CC(=O)O[C@]12CC[C@]1(C)C2=CC(=O)[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C	2356768703	TUVXZFRJBJGPCX-FIDJLJPNSA-N	412.570	5.045	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@]2(C)[C@@]2(C=CC(C)(C)O2)C1	2356811394	BOEBQMVUQPUSKK-HZFUHODCSA-N	420.593	6.368	30	1	HKEF	
CO[C@H](C=C(C)C)C/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	14884928	RMZWZXDQVAILGH-SRHDKNENSA-N	422.521	5.560	30	1	HKEF	
CN(C)c1ccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	22341051	UIWCPAQRXDXYMM-RDGATRHJSA-N	421.500	6.093	30	1	HKEF	biogenic
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(=O)O)C[C@@H](O)C[C@@H]1O	38791554	FMONOGKOJOGACR-LIWPMISOSA-N	402.575	5.018	30	1	HKEF	
C=C1n2c3ccc4cc(Br)ccc4c3c(=O)c3c(O)cc(O)c(c32)C1(C)C	71342050	JHWXNWMTDQOUSR-UHFFFAOYSA-N	422.278	5.244	30	1	HKEF	
Cc1ccc(/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c(Oc2ccc(F)c(F)c2)n1	72102354	JDTRHWMXDQLTPK-UKRRQHHQSA-N	403.473	5.401	30	1	HKEF	
Cc1[nH]c2ccc(OCc3ccc(C(=O)O)cc3)cc2c1/C=C/C(=O)c1ccncc1	84653054	MCPIULLMTHRQRR-VQHVLOKHSA-N	412.445	5.045	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@H](O)COCc1ccccc1	100035221	QVRBBAMAPNECNE-SANMLTNESA-N	406.651	7.062	30	1	HKEF	
C=C(C)CCN1[C@@H]2CC[C@@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1ccco1)C2	101012500	LFTSWHQJWILPMC-DHIUTWEWSA-N	404.554	5.424	30	1	HKEF	
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	139599613	XCAKPWXDUSEAEH-HMLYJFOKSA-N	411.630	5.495	30	1	HKEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3c(Cl)cccc32)C(=O)C1	169720937	OEFAZBASSZQRPR-GOSISDBHSA-N	400.902	5.034	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CC[C@@H]1CC[C@@H](CCCCCCCCC)C1	231934831	QIOAXSCBIPZQIO-FRXPANAUSA-N	420.810	11.271	30	1	HKEF	
FC(F)(F)c1cc(Cc2nc3cc(C(F)(F)F)ncc3[nH]2)cc(C(F)(F)F)c1	587110250	PQFZKCSMGAZFEU-UHFFFAOYSA-N	413.243	5.605	30	1	HKEF	
C[C@]12C=CC(=O)C=C1c1nc3cccc4c3c(c1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CC4	587214975	HCAYVCOQZKJKEN-XKSIBQJHSA-N	409.529	5.355	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCc1ccccc1	587879063	HUFSYDYJDQUDJV-UHFFFAOYSA-N	424.327	5.283	30	1	HKEF	
Cc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892937	PLMRTTQITWFOJX-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
Cc1nn(-c2ccccc2)c(O)c1/C(=N/Cc1ccccc1)c1ccc(Cl)cc1	1772643844	ASDIFNIZPYXSHG-WNAAXNPUSA-N	401.897	5.577	30	1	HKEF	
CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)cc1	1857759529	WXBRCDRBPHNBQB-WPWMEQJKSA-N	407.823	5.831	30	1	HKEF	
C=C[C@](C)(O)C[C@@H](C=C(C)CC[C@H]1C(=C)CCCC1(C)C)OC(=O)CCC(=O)O	2356577813	SIBMMRHKUQMVJQ-NMMYMHLASA-N	406.563	5.199	30	1	HKEF	
C=C(CC)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356610972	DTZHHGIOBLSKDR-VPUBHVLGSA-N	410.686	7.721	30	1	HKEF	
C/C(=C/CCCC#N)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)[C@@H]1CC(=O)O	13862217	NOPMAKMFPGTZEJ-CTTKLPRTSA-N	415.662	7.622	30	1	HKEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	19314493	OHJATWLSEZCVHN-PNBGARPFSA-N	422.352	6.391	30	1	HKEF	
Cc1ccccc1-c1cc([C@@H](OCc2ccccc2C#N)c2cncn2C)ccc1C#N	28353909	CFDRBHSLOFXPDE-HHHXNRCGSA-N	418.500	5.445	30	1	HKEF	
C[C@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2cc(Cl)ccc2Cl)CC(C)(C)C1	72141253	BITWJWVGLSZDIK-ZFWWWQNUSA-N	422.356	6.121	30	1	HKEF	
CCCCCCCCCCC[C@H](Cc1cc(OC)cc(O)c1C(=O)O)OC(C)=O	85638780	CMVHSAVSHMJYIU-LJQANCHMSA-N	408.535	5.494	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	253638277	OJIDHJLYRQQCMJ-MIYIPITBSA-N	416.602	5.364	30	1	HKEF	
C=C(CC[C@@H](CC)C(C)C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	255208976	FEBWNICYMMXBIH-KAFSRORWSA-N	412.702	7.945	30	1	HKEF	
CCc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc1Br	586977999	VPYZYEYMWQLHTC-UHFFFAOYSA-N	405.093	5.189	30	1	HKEF	
FC(F)(F)c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12	587090525	XDDJLSUJNJBGGE-UHFFFAOYSA-N	404.154	5.506	30	1	HKEF	
N#Cc1ccccc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568264	BGCAVPAFJRGERU-IGKIAQTJSA-N	419.436	5.169	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587809779	BDOZHCCVZOHYFZ-HXOBKFHXSA-N	418.394	6.727	30	1	HKEF	
N#CCCCCC[C@]1(c2ccccc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963183319	BEIFEXGEZGTUIZ-VMPREFPWSA-N	419.572	6.527	30	1	HKEF	
C[C@@]1(c2cc3ccccc3oc2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963183855	CBJOPLAVUOBZMJ-IGKIAQTJSA-N	406.485	5.179	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]nc1-c1ccc(Cl)cc1	963193032	JSVNRGTXEFDVDL-AHWVRZQESA-N	424.935	5.942	30	1	HKEF	
CCCCCCCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCCCC	1772640061	PZZBTDWCJXEILR-UHFFFAOYSA-N	400.588	6.244	30	1	HKEF	
N#Cc1ccc(-c2cccc3c(Cl)cn(S(=O)(=O)c4ccccc4)c23)cc1F	1857760060	FSAYRROBBRDQID-UHFFFAOYSA-N	410.857	5.209	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1[C@@H]3OC(=O)[C@@H](C)CC	2356417241	VUCSGXLDWDZJMJ-ZFOALVBGSA-N	402.575	5.774	30	1	HKEF	
C=C(CC[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356751107	SPRQTCLMRSSHLP-OMFSDFRDSA-N	416.690	6.607	30	1	HKEF	
C=C(C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@H](C)C(C)C	2356788105	BWQQOFWCYVZBIC-KUWRYKAQSA-N	412.702	7.801	30	1	HKEF	
CC1(C)[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@]12C=Cc1ccccc12	11678715	CWUDZUQQZDXUHF-OARDWFSCSA-N	421.496	6.208	30	1	HKEF	in-man
C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)CC(C)(C)O	40164517	JVBPQHSRTHJMLM-SYKQAREDSA-N	416.646	5.705	30	1	HKEF	in-vivo
O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2ccc(F)cc2F)cc1	72178628	BDRROOSTHHVXQI-KGVSQERTSA-N	417.415	5.021	30	1	HKEF	
Cc1cc(Oc2ccc(/C(=N/O)N[C@@H]3CCc4ccccc43)cn2)cc(C(C)C)c1	72180116	VDBBROAGXVTFAG-HSZRJFAPSA-N	401.510	5.719	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]23[C@@H](O)CC[C@@H](C)[C@]2(C)[C@H](O)C[C@@H](C)[C@H]3[C@H]1c1c[nH]c2ccccc12	85596841	KHMAONVROPNUDX-PHLGNYFESA-N	421.625	6.038	30	1	HKEF	
C=CCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	101505032	CCXOXKSAHHQWSK-DEGWEEEISA-N	413.629	6.630	30	1	HKEF	
C=CCOc1ccc([C@H]2C3=C(N=C(C)/C2=C(/O)OC)c2ccccc2C3=O)cc1Cl	103542211	JANJTLLDPPAPKK-FIPQWBAWSA-N	421.880	5.487	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@@H](C)CC	169622682	GPOBFHYCZFFAEX-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCCCCCCN1C(=O)C=C(Br)/C1=C/Br	473153344	AQSDKVBESWJLIN-PEZBUJJGSA-N	421.217	6.265	30	1	HKEF	
Nc1ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(C(F)(F)F)c1	587095913	ZDDSEIBGWJWBHG-UHFFFAOYSA-N	413.243	5.869	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)c1ccc(Br)cc1)CC2=O	587458058	PJGGNVJNHHNDSK-UWJYYQICSA-N	414.299	5.138	30	1	HKEF	
N#C[C@@H](F)[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507749	OAPBZOJWFKUIBP-TZIWHRDSSA-N	403.375	5.307	30	1	HKEF	
N#Cc1cccc(C[C@@H]2CCC[C@]3(C2)NC2(CC2)Cc2ccc(Br)cc23)c1	961617272	UNXSGHISKLNKII-MHECFPHRSA-N	421.382	5.627	30	1	HKEF	
CCC(CC)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1C(CC)CC	1857598820	PAPFMYRUVMRLHY-KUWVSJDVSA-N	406.574	6.210	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)OC	2356539339	KUDNOVFCFRUERQ-UHFFFAOYSA-N	406.695	9.094	30	1	HKEF	
CC(C)=CCCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)c(O)c2)c1O	2356544632	WWJVSOYKRSDSDN-UHFFFAOYSA-N	408.494	5.640	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)OCC	13430037	QJIRXQJYTVVEHK-IWOVCADFSA-N	404.591	6.318	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	27299044	BJYLYJCXYAMOFT-LLJMNAILSA-N	416.646	5.561	30	1	HKEF	
CCCCN(CCCC)c1ccc(/C=C/C(=O)c2ccc(NCCN(C)C)cc2)cc1	28473467	YZASVHWKHFHEPN-WOJGMQOQSA-N	421.629	5.963	30	1	HKEF	
C=C1C[C@@H](CCCCCCCCCCc2cc3c(ccc4ccc(=O)oc43)o2)OC1=O	28754996	MWFDHTSNUIZNTO-HXUWFJFHSA-N	422.521	6.464	30	1	HKEF	
C[C@@](C#N)(COc1cccc(Cl)c1Cl)NC(=O)c1ccc(C(F)(F)F)cc1	29044372	CMVSYXJQZIJGIC-QGZVFWFLSA-N	417.214	5.103	30	1	HKEF	
CCCCCCCC/C=C(/c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1	36748769	LOBACVSXLPCRPW-QDTIIGTASA-N	423.641	7.295	30	1	HKEF	
CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2ccccc21	43781249	VMHDVPBLCVYFIX-UHFFFAOYSA-N	401.510	5.013	30	1	HKEF	
CCCCCCCCCCOc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1	98083005	KXDDPMPHGLXVPA-QHCPKHFHSA-N	415.524	7.002	30	1	HKEF	
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103278909	ZSQVGRFMGANLSS-OOAXWGSJSA-N	420.818	5.732	30	1	HKEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(F)cc12	169312645	RJWNJWPETLFISK-CFRMEGHHSA-N	415.420	5.205	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCC/C=C/C(=O)/C=C/COC(C)=O	238731634	MPWWBWJESGEYGS-MTAKVVAUSA-N	418.662	8.049	30	1	HKEF	
C=CC[C@@H](C[C@@H](C[C@@H](C[C@H](OC)C(=C)/C=C(/C)C/C=C(\C)N=C)OC)OC)OC	238752193	BNWWMIVGZDLKTC-HMBLHOGSSA-N	407.595	5.290	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3CC[C@]21C)CC7	587216288	YWUYHDBTGHGRIB-FMUSQQRGSA-N	423.600	5.880	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CCC#N)(c1ccc(Br)cc1)CC2=O	587456862	BVVBOMLGVWVMJI-NRFANRHFSA-N	414.299	5.272	30	1	HKEF	
C=C(Cl)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587543822	LSSWHCMUHICEBN-QPPBQGQZSA-N	422.864	5.401	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2cccc(C#N)c2)N1	587732685	MFTPTWJXFSSXDU-QKFKETGDSA-N	421.313	5.750	30	1	HKEF	
COc1ccc2c(c1OC)[C@](c1ccc(C#N)cc1)(c1ccccc1C)N(C)[C@@H](C)C2	962564671	HFUJXQZWQHSYLR-PPHZAIPVSA-N	412.533	5.052	30	1	HKEF	
C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772597180	QRHCYCFNSHGKIN-VFAWFMHMSA-N	416.653	7.005	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)CC[C@@H](O)C(C)C	2356343834	VKWNWFUXGYTMCJ-KPBLZALBSA-N	416.646	5.705	30	1	HKEF	
CC(=O)C=CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(O)CCC[C@@]45C[C@]35CC[C@]12C	2356476792	PSBXVADAAHBKOP-KEZNMIFGSA-N	412.658	6.712	30	1	HKEF	
CC1=C[C@H](CN(C)CCC#N)[C@@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1	2356735121	XFNSAVPPCRTJAG-DNVJHFABSA-N	406.574	5.288	30	1	HKEF	
COc1ccc(CSc2nc(O)c(C(C)C)c([C@@H](C#N)c3ccccc3)n2)cc1	28604294	GJZBATQIHOHZOY-IBGZPJMESA-N	405.523	5.262	30	1	HKEF	
CCCC(=O)S[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	40938511	IKJQBSILRHWLFP-GOSISDBHSA-N	402.512	5.096	30	1	HKEF	
C[C@@H](NC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1cccc2ccccc12	84711639	JPOZPSREPKLNFF-GOSISDBHSA-N	407.473	6.386	30	1	HKEF	
CCCCCCCCCCCCCCOc1ccc2c(c1)SCc1n[nH]c(=O)n1-2	96929622	YEVYVXYNPURADV-UHFFFAOYSA-N	417.619	6.246	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCCC	138492198	FNCKJHBZWXDLBP-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
C=C(C)/C(=C/CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	217248344	MCCDEYSIFZYTEH-FTKWHHHFSA-N	424.713	8.255	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255263337	RSMKYRDCCSNYFM-WGEVPMBQSA-N	412.702	7.801	30	1	HKEF	
CN(C)c1ccc(N=Nc2ccc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2)cc1	587196047	PLPIXNJVMOQAJU-UHFFFAOYSA-N	401.861	5.631	30	1	HKEF	
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCc2c1nc1cccc3c1c2CC3	587210764	HKLGJGDYKKJZPB-DEOSSOPVSA-N	420.597	5.927	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C/Br)cc1	587883673	RVOKHJBMIOGDSI-MDZDMXLPSA-N	423.137	5.069	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)C1CCCCC1	2356604171	PPMDINGCELSIQP-XZOQPEGZSA-N	402.623	7.163	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CCC=C(C)C	2356745588	LRCNPQXZCZKGDI-IHLOFXLRSA-N	410.730	10.317	30	1	HKEF	
COc1ccccc1Cc1c(-c2ccc(C#N)cc2)nc2ccc(Br)cn12	95601268	ONFUJNKYDUQISQ-UHFFFAOYSA-N	418.294	5.235	30	3	HKEF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc(C)cc(C)c1C#N)C(F)(F)F	28862560	QEMGULFBAZGYKI-JOCHJYFZSA-N	423.450	5.527	30	1	HKEF	
Cc1ccc(/C(=N/O)NC2CCCC2)c(Oc2ccc3oc4ccccc4c3c2)n1	72183953	WBVSNNFGJSLSMC-UHFFFAOYSA-N	401.466	5.750	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C\CC/C=C/CCCC(=O)OC	215527129	OCBRRJSHSGQZCS-JBPRCYKISA-N	420.722	9.484	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2c(Br)ccc(Br)c2[nH]1	587066826	HZLNNPTXAXUZRB-UHFFFAOYSA-N	424.523	5.450	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2ncn(C3CCCCC3)c2c(F)c1F	587917634	NNMAYZNCJUUBHK-UHFFFAOYSA-N	400.856	5.882	30	1	HKEF	
CC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1-c1cccc(Cl)c1	653841652	LUGAVPIDNMJEMF-UHFFFAOYSA-N	411.892	6.295	30	1	HKEF	
COc1ccc([C@]2(c3ccc(CC#N)s3)c3c(F)cccc3C[C@H]3CCCN32)cc1	963095208	CMGVSIXGZBWVNF-CLOONOSVSA-N	418.537	5.274	30	1	HKEF	
C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963190385	NHRMXAWVQCLEEK-CZZAQMAHSA-N	417.553	5.034	30	1	HKEF	
Clc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1	1857555787	WUMUPXXKKWJXBG-AFUMVMLFSA-N	401.853	5.952	30	1	HKEF	
N#Cc1ccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cn1	1857641949	GIIQVXPCUALCGE-UHFFFAOYSA-N	402.457	5.436	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1O)O2	2356412860	FADATTZDPKINNI-FOIQADDNSA-N	410.466	5.232	30	1	HKEF	
CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)cc1Cc1ccccc1)CO	2356586384	XBZXPLPYEXREDF-UHFFFAOYSA-N	422.565	5.525	30	1	HKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@H](OC(=O)[C@H](C)[C@H](C)O)C=C(C)[C@@H](O)C1	2356688389	YUMLJLDCYHFOIA-KNOCVWDGSA-N	404.591	5.271	30	1	HKEF	
Cc1cc(C)cc(C#C[C@@H]2C=C[C@@H](Oc3ccc(C4CCCC4)cc3)[C@H](CO)O2)c1	7992578	WSIDFNOVPKYHDY-IEUSDUHPSA-N	402.534	5.076	30	1	HKEF	
CCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1	43676620	QJCRSWYAHIMXOE-UHFFFAOYSA-N	401.599	5.172	30	1	HKEF	
COc1cc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)cc(OC)c1	95594788	HQTAAPOMNNDGNN-YAUBYZHOSA-N	413.311	5.686	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cccc(C(F)(F)F)c1F	98083564	ZQXHATJXHRJQAY-GHMZBOCLSA-N	407.407	5.038	30	1	HKEF	
C=C[C@@H](OC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OCC)c(OC)c1	103213785	HYEMTLHOPGZMHJ-DENIHFKCSA-N	402.918	5.957	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	119254146	UWHKELQKZGZXIE-LICWPBTQSA-N	410.686	7.987	30	1	HKEF	in-man
N#C[C@@H](C(=N)Sc1ccccc1Cl)[C@@H](C#N)C(=N)Sc1ccccc1Cl	169715850	YKPBFMATINBLDA-VXGBXAGGSA-N	419.362	6.112	30	1	HKEF	
C=C(C)[C@H](/C=C\[C@@H](C)[C@H]1CC=C2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255198812	BGVRLHTZYLTSAD-VVGQEEJNSA-N	406.654	7.561	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CC=C	587802734	UKSYAPZJGFIOKS-PEBXRYMYSA-N	416.334	5.505	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)NCc2ccccc2)c1	587902464	VXRVLEWVXDDSCZ-UHFFFAOYSA-N	410.300	5.332	30	1	HKEF	
C=C(CCC[C@H](C)CCC[C@]1(C)CCCC(C)(C)O1)[C@@H](COC(C)=O)OC(C)=O	2356423981	MWIVNGBJWOARQO-KUWBRRTOSA-N	410.595	5.752	30	1	HKEF	
CCCCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O	2356666956	QHCUSXRHMXVISV-UHFFFAOYSA-N	406.695	9.395	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)[C@H](CC(=O)O)C[N+](C)(C)C	64548594	YNGUKBYFKDFGFD-HSZRJFAPSA-O	412.679	6.614	30	1	HKEF	
C[C@@H]1C[C@@H](N/C(=N\O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC(C)(C)C1	72101404	ZTYJZKLPWMWPMV-VQIMIIECSA-N	423.557	5.528	30	1	HKEF	
C[C@H]1C[C@@H](N/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)CC(C)(C)C1	72103567	ZMUIDTFVRHHJSJ-LAUBAEHRSA-N	403.526	5.967	30	1	HKEF	
CCCCCCCCCCCCCCCC#CC#CCCCCCCc1ccco1	86040152	CFDYKDGPKQJVMH-UHFFFAOYSA-N	410.686	9.261	30	1	HKEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)=C(O)C1	87672119	FRIHUKVJZWPJBL-IBGZPJMESA-N	400.902	5.660	30	1	HKEF	
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc12	104048399	BKVLZBKLPVPLFK-JRFDGAOCSA-N	419.521	5.618	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H](c2cccs2)/C1=C(\O)OC(C)C	104084743	VZEMQHYEZWCRJW-HLGVZBGDSA-N	413.564	5.963	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@@H]3CC[C@]21C)(CC)CC	194986744	MDBZWIFPZRFQAJ-HDYLNDSGSA-N	406.642	6.175	30	1	HKEF	
C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCC	208158644	ANXYWNPDECUBGI-HYXAFXHYSA-N	406.783	11.335	30	1	HKEF	
CC(=O)O[C@H]1/C=C(\C)CC[C@@H](C(C)(C)OC(C)=O)C/C=C(\C)CC[C@H]2O[C@]2(C)C1	238767511	HJGOJYQZBZIJIS-WFWBYWAVSA-N	406.563	5.280	30	1	HKEF	
C[C@H](CC#N)[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337962	SMNAUENUWJCHKR-OJJCTEDXSA-N	419.427	5.475	30	1	HKEF	
N#CC[C@@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567535	DFOMKVXEGUEIPJ-OZXSUGGESA-N	411.457	5.042	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)cc2F)N1	587724467	IDLQTVRURJHFPQ-YPMLDQLKSA-N	411.677	5.072	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC2CCCCC2)cc1OC	587900114	HNAYCRFAYPBSEX-UHFFFAOYSA-N	414.889	5.410	30	1	HKEF	
CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)OC(C)C	2356331991	XXUPXHKCPIKWLR-UEQSERJNSA-N	424.622	5.122	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	2356611531	ZZTAMWAQHJYRNV-RJAAIMMJSA-N	422.697	8.153	30	1	HKEF	
C[C@@H](C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1	13479054	FXZFSCKMFVVVIA-FCHUYYIVSA-N	423.516	5.285	30	3	HKEF	
CCCCCCCCCCCCCCCCO[P@](=O)(O)NCC[N+](C)(C)C	44404806	IBRCDWJJIFBJRZ-UHFFFAOYSA-O	407.600	5.881	30	1	HKEF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621261	ZPODYVOEXOEZAC-WVWAABPCSA-N	414.674	6.622	30	1	HKEF	
Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)cc1	473089226	KPLJHTZFLSOICT-MDWZMJQESA-N	424.504	5.418	30	1	HKEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587329826	FNYGXXJLJWZHPB-UPVQGACJSA-N	405.400	5.147	30	1	HKEF	
FC(F)(F)c1cc(C(F)(F)F)c2c(-c3ccccc3)c(C(F)(F)Cl)[nH]c2c1	587625486	CZIPEESVABCQFC-UHFFFAOYSA-N	413.695	7.161	30	1	HKEF	
CCCCC#Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587821842	YIUSDNXTSKUEOQ-OYHNWAKOSA-N	400.335	5.754	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C/c2ccc(Br)cc2)cc1	587905634	CMWMXLNKDJAMBT-QPJJXVBHSA-N	423.737	6.681	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(N)ncc2[nH]1	587965919	ZTZGNSVIXACZQL-NGWHNRPRSA-N	408.590	5.477	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(OC(F)(F)F)cc2)cc1)CCC=C(C)C	653717537	NJTJNVBGYFMCSE-KWYINTIXSA-N	415.499	8.281	30	1	HKEF	
O=C1C(O)=C([C@H](c2cccc([N+](=O)[O-])c2)c2c[nH]c3ccccc23)C(=O)c2ccccc21	1772635468	WNVLVESSJIQBDA-OAQYLSRUSA-N	424.412	5.099	30	1	HKEF	
C=C1[C@@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	2356343677	UHMPCVGLSKFXHR-FRTOJYIJSA-N	416.646	5.705	30	1	HKEF	
CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O)C(=O)O	2356433546	MMLRYQXCAKDHJW-UHFFFAOYSA-N	424.581	6.611	30	1	HKEF	
C=C(CCCCC#N)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)[C@@H]1CC(=O)O	3919772	ZJQXNLOWFDLQBG-NBMRGHAKSA-N	415.662	7.622	30	1	HKEF	
CCOc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1OC	5045176	JOCQWVVSFAAVJW-LJQANCHMSA-N	401.890	5.289	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21	45385922	KYYRJIBWNZAJDQ-SYKKHXDTSA-N	422.641	5.363	30	1	HKEF	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)CN(c1ccc(Cl)cc1)C2	64559227	AWBPBNJWEGVNLQ-UHFFFAOYSA-N	401.337	5.921	30	1	HKEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)c2c1CCC2	72183621	OGJFNKYQLXUPEE-VGXFHPTFSA-N	405.542	5.319	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O	85972708	VCGIFKSJVXPLHC-ZONZVBGPSA-N	424.754	9.801	30	1	HKEF	
O=C(/C=C1\c2cccc(Cl)c2C(=O)c2cccc(Cl)c21)c1ccc(Cl)cc1	101966985	LTIKERIRMCEVQV-LFIBNONCSA-N	413.687	6.506	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	137391031	KIWJAFCOUILVDK-LVXDJYSUSA-N	414.630	5.747	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCC	138517378	YWNHSHLIXCZRHQ-SSEXGKCCSA-N	422.826	11.805	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C3	238771711	FYVXMHJKDSXVAE-FKBUUSIPSA-N	400.559	5.528	30	1	HKEF	
COc1ccc2c(=O)c3c(oc2c1)O[C@@](C)(CC/C=C(\C)CC(=O)C=C(C)C)[C@H]3C	238773072	TZFPVRHITPOBTG-IGQFPODNSA-N	410.510	5.708	30	1	HKEF	
FC(F)(F)Oc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1	586908389	AJZQKCBNLNDZFO-HXUWFJFHSA-N	410.436	5.111	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@H]1C(=O)O3)C(C)C	2356515619	UPMCJHRCQLXGPP-LSMVRAANSA-N	414.630	6.419	30	1	HKEF	
CC(C=C[C@@]1(C)[C@H](C)C(=O)C=C[C@H]1C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O	2356657965	ZLAQYJKDQSZARB-GTAYFMOCSA-N	402.918	5.335	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C	28646954	NFRXSIOHGADFRG-MEMZBLDGSA-N	424.713	8.233	30	1	HKEF	
CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC2	36187750	RPMGDSWCTGGBNZ-HXUWFJFHSA-N	406.998	5.220	30	1	HKEF	
CCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O	36189935	FDEILESHCBSGDV-UHFFFAOYSA-N	412.617	6.004	30	1	HKEF	
CC(C)C[C@H]1O[C@H]1[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	40875666	OTLGIMRBKLQCNY-SRDQDRIWSA-N	416.646	5.491	30	1	HKEF	
COc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1	40934532	ZYTAPJWMMBTUHH-UHFFFAOYSA-N	410.502	6.377	30	1	HKEF	
CCCCCCCCCCOc1c(OC)cc(N[C@@H](C)CCCN)c2ncccc12	43409422	BSRQJMLOJKOJEX-FQEVSTJZSA-N	415.622	6.302	30	1	HKEF	
CC(C)=CCCc1c(C)cc(O)c2c(O)c3c(cc12)[C@H](CCC=C(C)C)C(O)=CC3=O	100003278	NEUVNIXYCJBWMR-IBGZPJMESA-N	420.549	6.926	30	1	HKEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccc5ccccc45)[C@@H]3C[C@H]12	103221922	HLPXOCLCSAPGPO-TZBRBADNSA-N	404.506	5.309	30	1	HKEF	
CC/C(=N/CCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)C[C@H](c2ccccc2)CC1=O	150338686	JQQLZXXVYHKMDZ-CEUZYJICSA-N	414.549	6.137	30	1	HKEF	aggregator
COc1ccc(C(=O)/C=C/c2cc(/C=N/c3nccs3)c(O)c(C(C)(C)C)c2)cc1	169345845	UEDWYGVLUBPSPP-IGWQBUHKSA-N	420.534	5.802	30	1	HKEF	
CCCCCCCCCCCCN1CCN2CCc3cc(OC)c(OC)cc3[C@H]2C1	299811260	YRHHBGQHWVTOSX-XMMPIXPASA-N	416.650	5.840	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2cc(-c3ccc(C)cc3O)n[nH]2)c1	587905079	KENZDYIFTGXTOY-UHFFFAOYSA-N	414.892	5.820	30	1	HKEF	
Cc1cc(-c2c(C)cccc2C)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1	1857750352	FHLDQZZHWVOPOC-UHFFFAOYSA-N	419.532	6.158	30	1	HKEF	
C=C1[C@H]2CCC3=C4CC[C@@H]([C@@H](C)CC[C@@H](CC)C(=C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@H]1O	2356399166	OTYCHMHECAQJQN-WDEXUCJHSA-N	424.713	8.255	30	1	HKEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1C[C@@H]3OC(=O)C(C)=CC	2356407303	ARPPVIBASXIMRQ-DKRXLKKDSA-N	400.559	5.528	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356596546	NFSVGWISRPLYOZ-WXQXUTJLSA-N	418.662	5.571	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356791160	GLWGACKMAHGDHI-MIQKVFQWSA-N	414.630	5.315	30	1	HKEF	
CC[C@H](C1=C(O)OC(Cc2ccccc2)(Cc2ccccc2)CC1=O)c1ccccc1	6412042	CZICDAFISVLSNA-DEOSSOPVSA-N	412.529	6.163	30	1	HKEF	
C=CCn1nc(N(CCC)C(C2CC2)C2CC2)nc1-c1ccc(Cl)cc1Cl	26845998	OVQGLKSMXCVNIZ-UHFFFAOYSA-N	405.373	5.843	30	1	HKEF	
C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	39374369	ZMXYZGGHZJZSCJ-RNCHBCSGSA-N	400.647	6.280	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN[C@H]1CCc2ccc(O)cc2C1	42923482	VBIVFEUXEUQNEA-MHZLTWQESA-N	415.706	8.101	30	1	HKEF	
CN(C)c1ccc(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	71317645	ZWEOZTYSOAUXJX-NXZHAISVSA-N	413.361	6.086	30	1	HKEF	
O/N=C(\NCc1cccs1)c1cccnc1Oc1ccc2oc3ccccc3c2c1	72182403	ZQYJMNMUDMWBSE-UHFFFAOYSA-N	415.474	5.760	30	1	HKEF	
COC1=C(OC)C(=O)C(CCCCCCCCCCC2CCCCC2)=C(C)C1=O	95604770	INVNKOCJJXBMEP-UHFFFAOYSA-N	404.591	6.440	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C\C=C1\CCC[C@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12	100218076	JWUBBDSIWDLEOM-HDBZZKCZSA-N	400.647	6.734	30	1	HKEF	
N#Cc1c(NC(=O)c2cccc(OCc3ccc(Cl)cc3)c2)sc2c1CCCC2	103264042	SEAWKDMUNAIGSI-UHFFFAOYSA-N	422.937	5.983	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(CC)s1	103873816	DBRBZXPFTCOEFT-BDBAMQCISA-N	424.360	5.444	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2OC(C)C)/C1=C(\O)OC(C)C	104071047	IQQUZYGFINOJBA-OMSIWZRRSA-N	411.542	5.870	30	1	HKEF	
Cc1c(Br)ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12	586914822	YHOCEIIDGRQTKL-HXUWFJFHSA-N	419.363	5.283	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OCCC	587486102	YEVKTMWYTGWYDY-QFIPXVFZSA-N	410.510	5.577	30	1	HKEF	
CCc1cccc2c([C@@]3(CC#N)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12	587588063	JGELOMSRSGXLQI-BKMJKUGQSA-N	424.456	5.207	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587733919	PZIJGTCLPDUTRH-LFVRLGFBSA-N	421.313	5.750	30	1	HKEF	
CCCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884594	ODZWOLDURAAYNS-UHFFFAOYSA-N	402.321	5.077	30	1	HKEF	
CCc1cc(C#Cc2cc(Cl)ccc2OC)cc(CC)c1I	587917862	TYQMSQIOEFAPIJ-UHFFFAOYSA-N	424.709	5.478	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cnc2sc(NC(=O)c3ccccc3)nc2c1	587921464	ZMSVSMRNYVUWEH-UHFFFAOYSA-N	419.893	5.005	30	1	HKEF	
CC(C)(C)C1=C[C@]2(NCCc3c(Cl)cc(Cl)cc32)[C@H](C(C)(C)C)C(=O)C1=O	963118838	ZWNPRCIWUQKFMF-SIKLNZKXSA-N	408.369	5.121	30	1	HKEF	
Cc1c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cnn1-c1ccc(F)cc1	963198950	XDXVTDVGAZRYDA-RRPNLBNLSA-N	422.507	5.532	30	1	HKEF	
C=C[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356660837	OBXQZLAHXAMVRK-AFAADKLXSA-N	412.702	7.801	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)O	2356676253	RDFXKQGVRMEZRJ-UHFFFAOYSA-N	418.706	9.562	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@]32C[C@@H]2CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	3826258	XCUVBGNTCMZQAU-NDXRBJDOSA-N	414.630	5.459	30	1	HKEF	
CCCCCCCn1cc(C)c2ccc(C(=O)Nc3c(Cl)cncc3Cl)cc21	36268636	GQSMQGGJKLJVOI-UHFFFAOYSA-N	418.368	6.874	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)c1ccccc1	85773058	UTLRNQJMWYPIEJ-SANMLTNESA-N	402.663	8.272	30	1	HKEF	endogenous,in-man
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(/C=C/C(=O)c3ccc(C)c(C)c3)c2O)O1	95591053	XHUYJOAFXBXKJM-GMTSLGDESA-N	402.534	6.816	30	1	HKEF	
C=C(C/C(=C\c1ccccc1)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1	299865206	SSMZJSWFTUJAKX-PTGBLXJZSA-N	412.485	5.799	30	1	HKEF	
CCCCCCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587443031	SPOMEXYXIMWDNY-IBVKSMDESA-N	424.537	5.932	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)c1cccc(Br)c1)CC2=O	587457468	HXESWFYANBANJD-UWJYYQICSA-N	414.299	5.138	30	1	HKEF	
C=C(Cl)COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587677963	BJRHOABYWARSNW-ZUOKHONESA-N	424.741	5.517	30	1	HKEF	
COc1cccc(C(=O)Nc2ccc(C)cc2C#Cc2cc(Cl)ccc2OC)c1	587900756	RLPVCKFUAGJNFK-UHFFFAOYSA-N	405.881	5.318	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(NC(=O)C(C)(C)C)c1	587904075	ALUWRRHFWBBPBB-UHFFFAOYSA-N	420.734	5.496	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1	587908665	FXLNMRMBXCOAGX-UHFFFAOYSA-N	407.900	6.846	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)oc1Sc1ccc(Cl)cc1	587919685	TYFCXXFCHLPEAQ-UHFFFAOYSA-N	403.286	5.959	30	1	HKEF	
COC(=O)c1ccc(Oc2ccc3nc(/C=C/C(=O)c4ccc(C)cc4)[nH]c3c2)cc1	587965169	HVMUSJWBAHBPCM-BUHFOSPRSA-N	412.445	5.346	30	1	HKEF	
C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(C)cc3)ncc2Cl)c1	653790992	ZOONTTAYNCWDMZ-RWPZCVJISA-N	420.904	5.143	30	1	HKEF	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(F)cc2)cc1	653856969	BHLSJTFSALJROM-NXVVXOECSA-N	413.452	5.496	30	1	HKEF	
COc1ccc([C@@H]2c3c(ccc4ccccc34)OC(=N)[C@]2(Br)C#N)cc1	1857612486	QZVOKKYSHIPQHB-CTNGQTDRSA-N	407.267	5.007	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H](CO)C1	2356370282	YUNPGXVBXWDGIP-OSPQXMTCSA-N	413.646	5.116	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	2356393101	ACOQUBGHQYPJFN-GATLDECVSA-N	413.602	5.659	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@@H](OC)C(C)=CC(C)=CC[C@H](C)N=C)OC)OC)OC	2356618502	WPQAECFNCNCTGZ-ODTAKUCXSA-N	409.611	5.165	30	1	HKEF	
CCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1	14243792	NYNDPLJLANWLSK-UHFFFAOYSA-N	408.630	8.480	30	1	HKEF	
O=C1Nc2ccc(F)c(F)c2[C@](CCF)(c2ccc(F)cc2)N1CC(F)(F)F	36488022	YXAVKUJUTSACLN-KRWDZBQOSA-N	406.301	5.117	30	1	HKEF	
CCCCCCCCCCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=N\NC(N)=S	43640899	BFMPTQPLFQRISW-JLDBLNHRSA-N	419.723	7.093	30	1	HKEF	
Cc1cc(NC(=O)[C@@H](Nc2ccc(C#N)c3ccccc23)C2CCCCC2)ccc1F	45230312	UTTDVAAJBCJUOD-VWLOTQADSA-N	415.512	6.159	30	1	HKEF	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1	73224961	OOQYDXSZQAAUAS-XNTDXEJSSA-N	413.408	5.483	30	1	HKEF	
C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(Oc5ccccc5)c4)nn23)cc1	82082121	ZPSIBZXSQZEOPS-UHFFFAOYSA-N	420.472	6.464	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](C)CCCCC	85643725	FMDWIRXHQCMSIR-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2F)cc1	95577591	VOFXAPBRFTVNJC-QHCPKHFHSA-N	419.496	5.270	30	1	HKEF	
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(c3ccccc3oc1=O)O2	103214714	CJLFUVRSQFXMOH-GOSISDBHSA-N	423.262	5.087	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCC	136813122	BBURCSMCPAGRGJ-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@@]35CC[C@]12C	255272306	UWHKELQKZGZXIE-MHERODDWSA-N	410.686	7.987	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257687582	YMZUQFXEXDFOJX-PJBRTSTPSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
N#Cc1nc(Cl)cc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c12	587067535	GCCYXHKHWBMYGR-UHFFFAOYSA-N	400.656	5.519	30	1	HKEF	
C[C@]1([C@@H](C#N)c2c(Cl)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587510378	YWIDWGKIPWBZSR-KSFYIVLOSA-N	400.305	5.903	30	1	HKEF	
CCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587527206	ZAUVSVIZDWIZKJ-GDLZYMKVSA-N	418.621	7.957	30	1	HKEF	
CCCCCCCOc1ccc([C@]2(c3ncco3)NCCc3ccc(F)c(C)c32)cc1	962302511	TUXOLASJFNKBRT-SANMLTNESA-N	422.544	5.909	30	1	HKEF	
Cc1ccccc1[C@@]1(CC(C)(C)C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963190179	DFPGIOXUZYHBCI-PXJZQJOASA-N	408.589	6.798	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356431290	KIWJAFCOUILVDK-XNIIQLEVSA-N	414.630	5.747	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356455656	CGPZMGRJXFVBDD-WYWFQHIMSA-N	412.658	6.734	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC(=O)[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@]3(C)CC[C@@]12C	2356735252	JCKBQNVNIHVDDV-NOESFZEXSA-N	422.609	6.502	30	1	HKEF	
Cc1ccc2c(c1)N(C=Nc1c(C)cccc1Cl)[C@@H](c1ccccc1)c1cccn1-2	263590380	WHLBHKMEAKZYEU-SANMLTNESA-N	411.936	7.017	30	3	HKEF	
Cc1ccccc1CN1C(=O)CSc2ccc(/C(O)=N/CCc3ccccc3)cc21	3638375	HVMQJZDSOAFDER-UHFFFAOYSA-N	416.546	5.181	30	1	HKEF	
C=C1CC[C@]2(C=O)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	39143895	KGQOHECLTONQOT-HKFGFSCZSA-N	418.577	6.342	30	1	HKEF	biogenic
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)C)C[C@@H](O)C[C@@H]1O	40564252	NYBIEKRMEJEDBG-UYZOGYEMSA-N	414.674	6.980	30	1	HKEF	
N#Cc1cccc(N2CCC(N[C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)c1	72103284	MBBSZNINAPBIOU-XMMPIXPASA-N	420.919	5.094	30	1	HKEF	
CC/N=C1\S/C(=C\c2cc(C)n(-c3cccc4ccccc34)c2C)C(=O)N1CC	73141524	FIOZNHMOAMQBJD-YWROOUKNSA-N	403.551	5.559	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2ccc(/C=C/c3cc(OC)c(O)c(OC)c3)cc2)cc1	73197243	GLWXBUYZFZBCIC-RQADFKIXSA-N	416.473	5.485	30	1	HKEF	
N#Cc1c(-c2ccccc2)c(/C=N/c2ccc(F)cc2)c(=O)n2c1[nH]c1ccccc12	102947277	AFQNZQWSSQANAG-RWPZCVJISA-N	406.420	5.209	30	1	HKEF	
CCCCCCCc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587206903	PIIBPIZEXIYNQH-UHFFFAOYSA-N	405.541	7.626	30	1	HKEF	
N#Cc1ccccc1COc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587502276	FLAGYBCNQPQTBC-SANMLTNESA-N	409.485	5.723	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#Cc3ccccc3)c2)N1	587817694	DQIVWKUPDSAOME-FYSMJZIKSA-N	420.325	5.612	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2C=O)c(Br)c1	587900775	RYEMYBSRSVDPSN-UHFFFAOYSA-N	414.686	5.114	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)ccc(C)c2[nH]1	587965050	MTGGRIBKOFCMNQ-ALEJVFCPSA-N	420.641	7.116	30	1	HKEF	
Cc1ccc(-c2cc3ncn(N=Cc4cccc(Br)c4)c(=O)c3s2)cc1	958061050	FOYQOSVXOTYYOZ-UHFFFAOYSA-N	424.323	5.078	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cnc([C@@H]2CCCO2)s1	963209824	YATUITGORUFIFK-FUPPJEDESA-N	401.535	5.207	30	1	HKEF	
CC(C)=CCCC(C)=CCc1ccc(C=C2Oc3cc(O)ccc3C2=O)c(O)c1O	2356420379	YEWMEINFMUQGOX-UHFFFAOYSA-N	406.478	5.655	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	2356620120	FWBYBHVDDGVPDF-XVCZCDOQSA-N	422.697	8.009	30	1	HKEF	
CCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21	38142130	VPQOAOCBNVMZKF-UHFFFAOYSA-N	415.645	7.504	30	1	HKEF	
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	40395109	KSNLRAICCKNAFF-RCMZTQOBSA-N	414.630	5.459	30	1	HKEF	
N#Cc1ccc([C@@H](c2cc(=O)oc3cc(Oc4ccccc4)ccc23)n2ccnc2)cc1	66111898	OCFWPXXJDSITMW-SANMLTNESA-N	419.440	5.291	30	1	HKEF	
CCCCCCCCCCCC(=O)OC[C@H](O)c1cc(OC)c(OC)c(OC)c1	95561709	CMPFIXQSCDMDTG-IBGZPJMESA-N	410.551	5.210	30	1	HKEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC	103992766	BZDGRTFNTKLQNB-UTTYWZDOSA-N	413.514	5.101	30	1	HKEF	
CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)=CCC[C@@]45C[C@@]35CC[C@]12C	255258761	PFSANOVQTAZHED-FMHKIVQDSA-N	408.670	7.907	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2c1cc2c3c(cccc3n1)CC2	587215442	OKEWVPTYCWZMHQ-BXXWGDFESA-N	411.589	6.559	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(Cl)cc(Br)c1Cl	587899395	CMMYQVAHQKXFMW-UHFFFAOYSA-N	405.506	5.400	30	1	HKEF	
COc1cccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)c1	1857764946	VEOAXHOOKKPOEO-XMMPIXPASA-N	402.471	5.420	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(=NN1C[C@@H]1c1ccccc1)[C@H]1O[C@H]1c1ccccc1	2356328871	KJXKKLULKXRYNU-FGYKNJOZSA-N	414.593	7.012	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@H]2C)C1=O	2356433563	NAXWCXIIGZMBKS-SJALLCLDSA-N	413.602	5.659	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CC[C@H](C)C(=C)C)CCC=C(C)CCC=C(C)C	2356660402	FJYZTSTYDFHWJY-AYQJTBPPSA-N	424.757	10.563	30	1	HKEF	
C=C(C)CCC[C@@]1(C)CCC[C@@]2(C)[C@H](Cc3cc(C(=O)O)ccc3O)C(=C)CC[C@H]12	28637776	VTVMRXMYDVQASV-CIOIWQPASA-N	410.598	7.158	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O	85568888	FDWPIFAQSNFQAR-UHFFFAOYSA-N	417.722	9.582	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	101254722	POYSCMLGQBFZGD-JHRJFHFLSA-N	416.602	5.508	30	1	HKEF	
Cc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@@H](C)[C@@H](c3ccc(C)cc3)N2C)cc1	169316723	MYJGQDAWAPCJPW-VWTVDWGUSA-N	412.577	6.630	30	1	HKEF	
CCC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	195479733	VIENTPJOWGQVMB-IONQDRQYSA-N	424.701	6.421	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2[C@@H](O)CC[C@@H](C)[C@@]3(C)[C@H]2[C@@H]([C@H](C)C[C@H]3O)[C@H]1c1c[nH]c2ccccc12	238780684	AZXKODIVRGPBNU-PQPSQVHJSA-N	421.625	5.894	30	1	HKEF	
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1	261188623	YGCRGOHWKMSUMT-UAPYVXQJSA-N	403.404	5.089	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1c(F)cccc1C(F)(F)F	299847650	KODAFJXIHJHPLL-GGFMPHLHSA-N	407.407	5.038	30	1	HKEF	
CCC/C(=N\NC(=N)N/N=C(\CCC)c1ccc(Cl)cc1)c1ccc(Cl)cc1	653723534	LSPUZSRXAFYMQG-FQHZWJPGSA-N	418.372	5.816	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cc(O)ccc1C	1857605127	CZFQEFJWEWDLQG-GKRYNVPLSA-N	416.605	7.299	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)OC	2356465690	DSHNRPQXKAVSOK-UHFFFAOYSA-N	408.711	9.318	30	1	HKEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356690238	QEGQIJLALWETNE-LAWTUVKMSA-N	410.598	5.698	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356789627	DNMAUZAINTWDMI-JNALPPHWSA-N	412.614	5.523	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356798756	SVKSZTIQTFNBQF-UYMOBNMXSA-N	414.674	6.526	30	1	HKEF	
C=CCCC=CC=C(C)CC(=C)C=C(C)CC[C@H](O)C(=C)C[C@@H]1O[C@H](C)C[C@H]1O	2356799037	TXLRGMOMPCYISX-ZJSPYRCASA-N	400.603	5.973	30	1	HKEF	
N#Cc1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1	29222847	ZRRORSMHTTVGLC-DHZHZOJOSA-N	400.437	6.050	30	1	HKEF	
Cc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1	40410667	DQFMVJVTSKUXRA-UHFFFAOYSA-N	412.493	5.004	30	1	HKEF	
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS	44431222	RYYHGMHTPJQSCW-UHFFFAOYSA-O	400.781	8.424	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F	103993496	IHLRFYJXEAURSM-PMIVHWTLSA-N	421.459	6.103	30	1	HKEF	
CC[C@@H](C#C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255201900	CERBNCOOEAIBFQ-XCFYOIDPSA-N	410.686	7.248	30	1	HKEF	
N#Cc1ccccc1[C@]1(c2cccnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587498477	IRVGPYDLTCZEEF-VWLOTQADSA-N	414.892	5.394	30	1	HKEF	
N#CC[C@@]1(CCc2ccccc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962646751	VGRVWBCIJUYSOB-XCZPVHLTSA-N	407.561	5.175	30	1	HKEF	
Cc1nc(C)c(/C=C2\CC(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C	1772586244	KJUZVRQIXYEYPA-XHQRYOPUSA-N	404.558	5.219	30	1	HKEF	
O=C(/C=C/C=C/c1ccc(C(F)(F)F)nc1)/C=C/C=C/c1ccc(C(F)(F)F)nc1	1857601835	GEOCTVXWXVLISV-VYUKIJHXSA-N	424.344	5.922	30	1	HKEF	
CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)C=Cc2ccc(O)cc2)c1O	2356285657	DOJVDXBXUHQIRO-UHFFFAOYSA-N	408.494	5.423	30	1	HKEF	
C=C(CC)CCC[C@H](C)COC(=O)CCCCCCCC=CCCCCCCCC	2356557869	FBLNHSDBHNXKFB-MHZLTWQESA-N	420.722	9.340	30	1	HKEF	
C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1	13981353	DJUPXYNUVHVDBN-UHFFFAOYSA-N	412.429	5.205	30	1	HKEF	
CN(C)CCOc1ccc(/C(=C(/CCC#N)c2ccccc2)c2ccc(O)cc2)cc1	14978648	NJLBAPRPXSPJQO-RQZHXJHFSA-N	412.533	5.595	30	1	HKEF	
Cc1cc([N+](=O)[O-])ccc1/N=C(\S)Nc1ccc2c(c1)C(C)(C)CC(C)(C)S2	25966672	CMVYAMQKLILTCP-UHFFFAOYSA-N	415.584	6.485	30	1	HKEF	
CC(C)(C)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N	28903039	NLSGMYCEBUYLOL-UHFFFAOYSA-N	405.328	6.992	30	1	HKEF	
COc1ccccc1Cc1cc(-c2ccccc2)nnc1N/N=C(\C)c1ccccc1	43074668	QWFONPZGCIYBQP-ZXVVBBHZSA-N	408.505	5.579	30	1	HKEF	
Cc1ccc(/C(=N/O)NCC2CCCCC2)c(Oc2c(F)c(F)cc(F)c2F)n1	72184968	TWBSDCGTXHUKEJ-UHFFFAOYSA-N	411.399	5.044	30	1	HKEF	
CC(C)=CCC/C(=C\CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)C(=O)O	85885500	MMLRYQXCAKDHJW-PIIINLNPSA-N	424.581	6.611	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	139462789	HCVOJPQEMAKKFV-ASKHSFIWSA-N	400.559	5.528	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCCC(C)(C)O	169344119	ZCGWOTAFUJBZFG-PRTBQPPRSA-N	414.674	7.124	30	1	HKEF	
CCCC/C=C\C=C/C=C\CCCCCCCCCCCCCCCCCCCC	238753114	LRHLWLIMTQQMGW-RRVKDIKNSA-N	416.778	11.277	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	261498177	RUVUHIUYGJBLGI-VATLTTRQSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21	299848118	DZMWPEANVDHRJQ-CILJJMGQSA-N	406.522	5.682	30	1	HKEF	
C#CCC1(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CCCCC1	586877592	GCHBGZGEKJTUAL-UHFFFAOYSA-N	401.226	5.449	30	1	HKEF	
N#Cc1ccc2c(c1)CCCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340890	WBVLMBVONUTPGK-AOYPEHQESA-N	413.448	5.384	30	1	HKEF	
O=C(O)Cc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625178	BASNPYRRCOLERT-UHFFFAOYSA-N	405.269	5.639	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587733922	PZIJGTCLPDUTRH-PSLXWICFSA-N	421.313	5.750	30	1	HKEF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1oc(C(C)(C)C)nc1C#N	587860522	VWABYYYJUAKILE-UHFFFAOYSA-N	405.285	5.402	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(F)(F)F)c1Cl	587913650	ATLCPKXSROJSGA-UHFFFAOYSA-N	424.043	6.183	30	1	HKEF	
Cn1c(-c2ccccc2)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c2ccccc21	621477886	VBKLVBLMEPPCQQ-WYMLVPIESA-N	406.312	7.048	30	1	HKEF	
Cc1cccc(NC(=O)COc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1	653717435	GHKJRLODIGJDBP-UHFFFAOYSA-N	419.484	5.613	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1C(=O)C=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356796137	MWBUVUHMJPRRJC-RNPZJDQKSA-N	412.614	5.811	30	1	HKEF	
CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(F)ccc2S1(=O)=O	59888626	PXEAUCPQIRCBQX-NRFANRHFSA-N	411.583	5.771	30	3	HKEF	
Cc1cccc(C)c1N=CN1c2ccccc2-n2cccc2[C@H]1CCc1ccccc1	263590345	SSDQAHVZNLDEBS-HHHXNRCGSA-N	405.545	6.948	30	3	HKEF	
N#Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1	13761564	LFCDCZQATRUBFT-NTUHNPAUSA-N	406.441	5.287	30	1	HKEF	
COc1ccccc1-c1c(C#N)c2cccc(Cl)n2c1NCCc1ccccc1	36185206	VKDDWPDFWUREND-UHFFFAOYSA-N	401.897	5.795	30	1	HKEF	
C/C(=C\c1cc2cc(C)ccc2nc1Cl)C(=O)c1cccc(Br)c1	71282422	IMUMFBIXOPDTQP-UKTHLTGXSA-N	400.703	6.245	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)C1=O	101998308	JCVDOCLIEFORNI-AZDFDGHFSA-N	413.602	5.659	30	1	HKEF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	238735012	HIDTXJNTPPZHEX-PWIVLDPOSA-N	424.713	8.853	30	1	HKEF	
CC(C)C/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O	255264040	RZSPALSQGRQVSC-JRWXEIKBSA-N	414.630	5.411	30	1	HKEF	
CCCCCCCCCCCCC[C@@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3	587522068	HCFDSGUKSDERAT-NDEPHWFRSA-N	412.658	8.381	30	1	HKEF	
CCCn1c(C)cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587752327	RBQPELRGMKHZAD-YEJXKQKISA-N	418.354	5.108	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c2c(n(-c3ccc(C)cc3)c1C)CCCC2=O	587911094	HUYAZZFNDXJRIO-UHFFFAOYSA-N	403.909	5.675	30	1	HKEF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)c1	587932112	MWPLROMIEWITPR-UHFFFAOYSA-N	409.367	5.502	30	1	HKEF	
CC(C)c1ccc([C@@]2(CC#N)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963194523	NIVIWYNKXYTEGY-IZLXSDGUSA-N	405.545	6.090	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@](C)(O)CCCC(C)C	2356399868	IQEQEOBGZMEDBQ-LDTQXXFPSA-N	400.647	6.734	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)O[C@H]1O	2356518014	BSFHWMNYTJRBTJ-KWUNMIKSSA-N	402.575	5.064	30	1	HKEF	
C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1	3941905	DZIVFTSZIVQCKX-BWKNWUBXSA-N	405.586	5.203	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	28869823	BUTHFEPZZKMLDN-HCBGRYSISA-N	406.522	5.418	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C	40394515	WOOKNJANWWBKHW-TURLQYGPSA-N	414.674	6.527	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccc(OC)cc1	53294742	IOLUYYSIBQPSLY-QNJFXAKOSA-N	418.622	5.292	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@H](c4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	141057516	SFHFDQKHSWEYGO-BXULWJFZSA-N	423.600	7.001	30	1	HKEF	
CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(C(C)=O)[C@H](O)[C@@]3(C)[C@@H](O)C[C@H]21	141615095	UMVZFBCJEYISPX-XGLHVHMQSA-N	402.619	5.293	30	1	HKEF	
C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	263614955	ZDKITBVZRSMXSV-OBRBSRNPSA-N	412.614	6.438	30	1	HKEF	in-vitro
Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(Cl)cc2)n1	474608542	MNLXHIDGYZNUAR-UHFFFAOYSA-N	424.913	5.142	30	1	HKEF	
C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587495820	AHHNPVULJXCDIN-FQEVSTJZSA-N	403.305	6.144	30	1	HKEF	
CCCCCCCCCc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N[C@H]1CCOC1=O	587631457	MUBKUQDUBJBSFS-KRWDZBQOSA-N	422.928	5.299	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc(C(C)(C)C)cc1	1857547591	LLJKEOWCQDZFFR-MPZQPJSYSA-N	400.603	5.495	30	1	HKEF	
CC(C)=CC(=O)CC(C)=C1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]12C	2356312594	HNAKWPCXCRYJMN-IVUIHYQLSA-N	412.614	5.523	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]12C	2356446592	ALSQTPXUYSDIIY-VRQYVBOMSA-N	424.713	8.233	30	1	HKEF	
CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)c3ccccc3c2oc1=O	64559015	VINILAJQDLLDPC-OUKQBFOZSA-N	412.441	5.327	30	1	HKEF	
O/N=C(/c1cccnc1Oc1cc(Cl)ccc1Cl)N1CC[C@H]2CCCC[C@@H]2C1	72182884	SZJZPVFJPLSHMA-HBGIEXGCSA-N	420.340	5.829	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C2CCCCC2)cc1	95572156	WLOLRNNJUOVPAF-HSZRJFAPSA-N	407.554	5.511	30	1	HKEF	
COc1ccc([C@H]2C(=O)c3ccccc3/C2=N/c2ccc(Br)cc2)cc1	100432521	NNDMYIUFZWOKBY-CCCHMHNHSA-N	406.279	5.559	30	1	HKEF	
O=[N+]([O-])c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)s1	169338309	WWZYKAXPZYSUSP-JFNKQFOPSA-N	406.492	5.110	30	1	HKEF	
C=C[C@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@@H]1C5	169369216	NYUYVIKMHKPBCR-XHNXHGDCSA-N	412.533	5.183	30	1	HKEF	
C/C(=N\c1ccc(C(C)(C)C)cc1)N1[C@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2	169727441	SYFDLEQHBMSTJP-PQQMMAJRSA-N	424.610	5.503	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2	238737305	FADATTZDPKINNI-QRWLVFNGSA-N	410.466	5.232	30	1	HKEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@@H](C(C)(C)O)C2)/C(=C(/O)C(C)C)C1=O	238775752	BXYNNJDXFSQNKJ-PXBNPBHZSA-N	416.558	5.119	30	1	HKEF	
CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257633776	XWHBTBBUPBKDBB-ISKRUYPGSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
Fc1cc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2cc1C(F)(F)F	586910599	RJFNFQQHTPZPHI-HXUWFJFHSA-N	412.427	5.370	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cccc([C@@H](C)C#N)c1)CC2=O	587466753	BCDIHNBQYSNNJB-XRHLQHRESA-N	411.501	5.881	30	1	HKEF	
C=CCOc1ccc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1	962964282	ZWLSAMRIWGVBCJ-QFIPXVFZSA-N	417.471	5.185	30	1	HKEF	
CCCCCn1c(=O)sc2cc(/C(=N\OC)C34CC5CC(CC(C5)C3)C4)ccc21	1857577612	WLIYYSIBLUMBEE-YYDJUVGSSA-N	412.599	5.820	30	1	HKEF	
C=C(CCC=C(C)C)[C@H](O)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O	1857606562	TYRREVYWSGRUFC-VWNXMTODSA-N	408.494	5.010	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)OC)[C@@H](OC(=O)C=C(C)C)CC[C@]4(C)[C@@H]2CC[C@H]1C3	2356411817	ZYSFUPUEWMTDAO-AGWALDLTSA-N	414.586	5.616	30	1	HKEF	
CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356548932	KRYJYWWCGAVDMO-LLDFWCLWSA-N	408.670	7.929	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@@H](OC)C(=C)C=C(C)CC=C(C)N=C)OC)OC)OC	2356560698	BNWWMIVGZDLKTC-MOUTVQLLSA-N	407.595	5.290	30	1	HKEF	
O=C(OC[C@H]1CC#C/C=C\C#CCC1)c1cc2c3ccccc3c3ccccc3c2[nH]1	27867090	OPTMBWJYLZGWLC-SZSMBMMGSA-N	403.481	5.994	30	1	HKEF	
Cc1nc2ccc(NCc3c[nH]cn3)cc2c(Nc2ccc(F)c(Cl)c2)c1C#N	28604213	AIIFXIIIFDPLGM-UHFFFAOYSA-N	406.852	5.286	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN[C@H]1CCc2cc(O)ccc2C1	42923406	DUNTVDFXZKOAKK-MHZLTWQESA-N	415.706	8.101	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCNC(=O)Cc1ccc(O)c(OC)c1	43284947	TWGOJTQGVNYKKN-KHPPLWFESA-N	417.634	6.707	30	1	HKEF	
C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@@]1(C)C3	66103426	KVXHOOLLIJTLEQ-PUCDVXMCSA-N	420.593	6.268	30	1	HKEF	
CCCCCCCN(CCc1ccc(OCC(=O)O)cc1)c1nc2ccccc2o1	95559546	USWKZMJJTRLMOO-UHFFFAOYSA-N	410.514	5.311	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2F)cc1	95577592	VOFXAPBRFTVNJC-HSZRJFAPSA-N	419.496	5.270	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(C)=O	95626043	RGGBUUSHDAWGIN-JOCHJYFZSA-N	400.600	5.715	30	1	HKEF	in-man
C/C(=N\Nc1nc2ccccc2n1C)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	96272566	BFSBRPDBTVQYCT-WYMPLXKRSA-N	408.845	5.021	30	1	HKEF	
N#Cc1cc2nc3ccccc3c-2n(-c2ccc([N+](=O)[O-])cc2)c1Nc1ccccc1	103951313	RFBHOWGLPDWVJU-UHFFFAOYSA-N	405.417	5.654	30	1	HKEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2	103993635	UYPIKQDHVARCLL-DVSFFSCISA-N	411.498	5.203	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137555255	XVPOQMASFXVKPP-HXTPBDHLSA-N	412.658	6.590	30	1	HKEF	
C=CCOc1cc(Cl)c([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC	587458459	CBRFZPSGLADPMF-IBGZPJMESA-N	402.874	5.278	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3cc(C(F)(F)F)c(C#N)cc13)CC2=O	587464774	YAVGQUOQJDSGJU-HXUWFJFHSA-N	414.383	5.423	30	1	HKEF	
CCCCCCCOc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587525882	VVHSEPHFLLDSCV-MHZLTWQESA-N	406.566	6.795	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccccc3C#N)o2)N1	587736030	YGEITBNVPFCLRZ-XUSGNXJCSA-N	411.274	5.343	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCC(F)(F)F)c(Cl)c1	587913049	UYKIUFZQBBHKMG-UHFFFAOYSA-N	418.198	5.513	30	1	HKEF	
N#CCCCCCCCCCCCCCCC=CCCCCCc1ccc(C=O)[nH]1	2356806960	WBNVGYXIAADQBO-UHFFFAOYSA-N	412.662	8.471	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)Cc2cccc(O)c2)C[C@@H](O)C[C@@H]1O	13650080	PESFUVNNLNFQLS-GXYCSZSFSA-N	422.609	5.712	30	1	HKEF	
N#CCCCCCC[C@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21	26738355	DPUNEUSOAATFCK-HHHXNRCGSA-N	409.533	6.105	30	1	HKEF	
O=C1C[C@](COc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1	28476047	OWHXKGZOMNZRDE-DEOSSOPVSA-N	404.487	5.470	30	1	HKEF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F	68572499	PDUMTFOEHLPFBG-UHFFFAOYSA-N	402.144	5.035	30	1	HKEF	biogenic
Cc1cc(/C(C[C@@H](c2ccc(Br)cc2)c2ccccc2C)=N/O)ccn1	96273732	LNPHHOCWZOSXKI-QTANXNOISA-N	409.327	5.861	30	1	HKEF	
C[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1	96906560	FEXMHMRSMKNKLG-MVOJYCJUSA-N	414.505	6.012	30	1	HKEF	
CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(Cl)ccc2C1	103216781	QNPPHHACZCDJII-LPHPLFSASA-N	411.885	5.033	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2cccnc2)/C1=C(/O)OC(C)C	103995511	IJDDNWKMMXKMAG-YFXXMKDWSA-N	402.494	5.235	30	1	HKEF	
CCCCCCCCCCO[P@](=O)(O)OCCSC(=S)N1CCCC1	299827742	RAJFSELAFFCXDV-UHFFFAOYSA-N	411.570	5.375	30	1	HKEF	
N#Cc1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2cc1C(F)(F)F	587093956	VVGPUOCBZWWLBH-UHFFFAOYSA-N	423.238	6.158	30	1	HKEF	
Fc1c(F)c(F)c(/C=C\c2nc3ccc(SC(F)(F)F)cc3[nH]2)c(F)c1F	587134890	QDYUBCUDZPDSIM-RQOWECAXSA-N	410.289	6.041	30	1	HKEF	
N#Cc1ccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1F	587144171	IUQBWPJGWKBEAU-UHFFFAOYSA-N	424.357	5.512	30	1	HKEF	
C=C1CC([C@]2(C3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1	587360052	UBVVDMBCQDBKAR-ZCYQVOJMSA-N	408.469	5.022	30	1	HKEF	
CCCCCCCCC[C@H](C)[C@@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1	653821664	KPKDJUQXQCVKAW-FDDCHVKYSA-N	421.602	5.030	30	1	HKEF	
CCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(OC)cc1O	685935333	XWPARAOHLYLRLD-HTXNQAPBSA-N	404.591	7.048	30	1	HKEF	biogenic,in-vitro
N#Cc1ccc(N2NC3=C(CCc4cc(C(=O)O)ccc43)[C@@H]2C2CCCC2)cc1Cl	957590573	ONEWULDKRWPYMP-QHCPKHFHSA-N	419.912	5.151	30	1	HKEF	
CCC(C)(C)[C@@]1(c2cccc(F)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963201963	HAEJRCAEXFOOPP-IXCJQBJRSA-N	412.552	6.628	30	1	HKEF	
CC(=O)[C@@H]1CCc2ccccc2[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963202023	HIAVAUVLFWVREZ-SAAIGDAKSA-N	406.529	5.205	30	1	HKEF	
COc1ccc(C=CC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OC	1857626296	RYXYAGMILXIYPX-UHFFFAOYSA-N	404.462	5.188	30	1	HKEF	
C=C(C)CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356523227	KUBUYQLXGHBHRJ-FKZBLDDMSA-N	424.713	8.377	30	1	HKEF	
C=C1CCCC(C)=C1CC[C@]1(C)OCCCN1C(=O)C=C(C)c1ccc(O)cc1O	2356705607	WQWRBKFAJXADRV-VWLOTQADSA-N	411.542	5.303	30	1	HKEF	
CC(=CCC[C@](C)(O)CCCc1ccoc1)CCC[C@@H](C)C=C1OC(O)=C(C)C1=O	2356791075	GJRJTHHASXUCLL-CLOONOSVSA-N	416.558	6.159	30	1	HKEF	
COc1ccccc1-c1sc2cc3c(cc2c1C#CC1(O)CCCCC1)OCO3	36388681	KAIBRZZQPOEOOJ-UHFFFAOYSA-N	406.503	5.352	30	3	HKEF	
N#CC(CCCN1CCC(O)(c2cccs2)CC1)(c1ccccc1)c1ccccc1	13802027	AMWWMOSIDFEYQX-UHFFFAOYSA-N	416.590	5.322	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@H](O)P(=O)(O)O	38153230	MZENGNOXTCCUDF-VFCOFNOGSA-N	419.543	5.026	30	1	HKEF	
C[C@H](C1CC1)n1cc(C#N)nc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c1=O	43068358	HFOGATFZPRRZIY-MRVPVSSYSA-N	417.218	5.155	30	1	HKEF	
CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2nc3ccccc3s2)c1	43409535	YQHLYLBADFXOAR-UHFFFAOYSA-N	424.566	6.578	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C(=O)O)CCCC	43523502	FXDWJZJLHAFFSW-CGLJGAHCSA-N	409.611	5.963	30	1	HKEF	
CCCCCCCCCN(CCCCCCCCC)C(=O)Nc1ccc(C)cc1C	44221986	HYINEVXSSJSWKH-UHFFFAOYSA-N	416.694	8.639	30	1	HKEF	
CCCCCCCCCCCCn1cc(COc2ccc(Cl)cc2Cl)nn1	84634734	HCAFSOYZRVSHKC-UHFFFAOYSA-N	412.405	7.085	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC[C@H](CC)C(C)C	100783732	RMDJVOZETBHEAR-XFNXSMNXSA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
C=CCOc1ccc([C@@H]2C3=C(N=C(C)/C2=C(/O)OC)c2ccccc2C3=O)cc1Cl	103542216	JANJTLLDPPAPKK-UNJZAIIMSA-N	421.880	5.487	30	1	HKEF	
C[C@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	137563735	ZCUMDOJIWYOOIK-HDSKOFFVSA-N	412.614	6.112	30	1	HKEF	
CCO[C@@]1(c2ccccc2)Oc2c(c(=O)oc3ccccc23)/C1=C\C(=O)c1ccccc1	473134873	DCFYENQOYQFSDQ-WRINRREJSA-N	424.452	5.341	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732067	KMVLFUHIIYDUBD-JLCFBVMHSA-N	415.350	5.577	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C)c(C)c2[nH]1	587964768	HNAFWDKDNGNADG-ALEJVFCPSA-N	420.641	7.116	30	1	HKEF	
CC(C)(C)c1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cccc(Cl)c3)no2)cc1	1772641091	UCZLCCZFNICGRG-LGUFXXKBSA-N	406.873	5.467	30	1	HKEF	
Cc1nnc2n1-c1sc(C#CC3CCCCC3)c(Cc3ccccc3)c1COC2	1857558139	MMTWLQZHWOBGFG-UHFFFAOYSA-N	403.551	5.190	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C)C(C)C	2356791955	JECLCUZUUNIURF-POGVPYQQSA-N	412.658	6.734	30	1	HKEF	
O=C(O)C(O)=C(Cl)C=CC(=O)[C@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	2356826421	HXBWHTRCTIAYBX-NSHDSACASA-N	418.487	5.012	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC(=O)Nc1c(C)cccc1C	44118497	YNZYDQRYQZCRBG-UHFFFAOYSA-N	417.678	9.113	30	1	HKEF	
CCCCCCCN(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	49775111	KUWNYQSGXDSFCP-LMZXXRHXSA-N	402.667	5.778	30	1	HKEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(SC)cc1)N[C@@H]2c1ccc(SC)cc1	71330024	PZRSZTRWNGNVEI-ZDNVTZCJSA-N	412.624	5.935	30	1	HKEF	
Oc1ccccc1/C=N/c1ccc(CCc2ccc(/N=C/c3ccccc3O)cc2)cc1	103280629	SWZMZYFEVLMOOR-CZYCKNNWSA-N	420.512	6.384	30	1	HKEF	
CC(C)[C@H](CO)NCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F	218697977	BPKIDOSWENKWQJ-KRWDZBQOSA-N	424.360	5.032	30	1	HKEF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C	238758014	HKMNNTWBKGKUAB-UFRSFPHNSA-N	410.730	9.674	30	1	HKEF	
C=CC(=C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C	238785597	HVNMFMZGDPZXND-QNTVYAMASA-N	408.714	10.381	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2cccc(-c3ccc(F)cc3)c2)cc1CC=C(C)C	299829871	SRIXBAPCGFPBEM-RIYZIHGNSA-N	416.492	6.612	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12	587072141	WCPLGXCWXXOGKO-TWGQIWQCSA-N	421.287	5.886	30	1	HKEF	
CC1(C)CCC2=C(O1)c1ccccc1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O	587534416	DRIBDGLREXDDEE-HHHXNRCGSA-N	414.501	5.309	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nccn2C(=O)OC(C)(C)C)cc1	587906381	CRXQPLGIFIBMMQ-UHFFFAOYSA-N	408.885	5.395	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c2nc(Cl)sc12	587921481	ZYXUXHYNCQTBEA-UHFFFAOYSA-N	413.123	5.774	30	1	HKEF	
C[C@@H](CC[C@@H](C)CC(C)(C)C)[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198707	ADBLTWOPLUEDTA-SEEQBUNISA-N	402.626	7.339	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)C(F)F)c1cccs1	963199827	ZIABMMRBQOHPGG-RDPSFJRHSA-N	422.500	5.339	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@H](OC)C(C)=CC(C)=CC=C(C)N=C)OC)OC)OC	2356593691	TWZMSGCRVQUAAE-YCAMKHIRSA-N	407.595	5.290	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C)C(C)C	2356791954	JECLCUZUUNIURF-MUZSWGQSSA-N	412.658	6.734	30	1	HKEF	
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(N=[N+]=[N-])cc23)cc1	26848050	SKXCLBMELDCBLB-UHFFFAOYSA-N	404.455	5.445	30	1	HKEF	
CCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(C(F)(F)F)c2Cl)c1	27427965	ZTSNGKNHKIUVOP-UHFFFAOYSA-N	401.885	5.726	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C([C@@H](C)CCCC(C)(C)O)=CC[C@@H]23)C[C@H]1O	40893111	BZWHIFNLLKXWLZ-AOAVWPMVSA-N	414.630	5.625	30	1	HKEF	
CCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O	49881461	BZDJEENPXNVNHK-UBFNLWAXSA-N	405.667	5.289	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1	96932589	DBFXIGBYHKKOHO-FNCQTZNRSA-N	412.876	6.371	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cc(C(F)(F)F)ccc1F	98083570	SLQOHSWHPUANJA-GHMZBOCLSA-N	407.407	5.038	30	1	HKEF	
CN1[C@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])cc1)[C@@H](c1ccc(Cl)cc1)C2	100646719	NWPHEBPJAQQEFA-LRSLUSHPSA-N	424.932	5.634	30	1	HKEF	
C=C(C(C)C)[C@H](C)C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118924006	IVHZYYGBCBDXDY-NHQBYMGSSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1C(=O)OC	169336643	GNEYJLWMUDYRKV-UHFFFAOYSA-N	406.563	6.340	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(/C(=C\c3ccc(F)cc3)c3cccs3)nc2c1	587163491	KAOQUFQYYNDGDB-NVNXTCNLSA-N	424.298	5.987	30	1	HKEF	
N#Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587622451	NIKYXYVRJRHKNS-UHFFFAOYSA-N	405.177	5.364	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2cc(C=O)ccc2OC)cc1	587907948	SMXIMAMWQYKQMJ-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1I	587917130	BZEFHRGBDCEUII-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CC(=O)C(F)(F)F)C(F)(F)C(F)(F)F	963238084	ZLXROGRUMNFUBF-XHDPSFHLSA-N	417.340	5.258	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]1(C)C(=O)C(CC=C(C)C)=C2O[C@H](C)CC(O)=C2C1=O	2356361058	UCPJRAZQSDHPEC-NIYFSFCBSA-N	412.570	6.459	30	1	HKEF	
CC[C@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1C(C)C	2356460716	GUPCIJISTUEQPS-JSNRYPDDSA-N	410.686	7.699	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C=O)[C@H]3CC[C@@H]4[C@]5(C)CCCC(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]12	2356601361	TWUZFIHVFUZPDD-UUFOAUGXSA-N	424.713	8.233	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C(c3ccc4ccccc4c3)=CN2Cc2ccccc2)cc1	199716795	MBVHFTNYPOPCPY-MUUNZHRXSA-N	419.524	6.406	30	3	HKEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@@H](Cc1cccc(F)c1)n1ccnc1	11687337	PAMPZFDGHIGNHW-OETJPTMFSA-N	415.509	5.014	30	1	HKEF	
C=CCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12	28903694	AYFYTLLESFGAAG-UHFFFAOYSA-N	421.976	5.650	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)N(CC)CC	43284940	QSTYZGFNBXBPDG-MHZLTWQESA-N	403.695	8.005	30	1	HKEF	
Brc1cccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)c1	64548632	KRMVAPKXVHRTDL-BUVRLJJBSA-N	417.310	5.429	30	1	HKEF	
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO	95554419	KUSZBGKKJFSGBE-UHFFFAOYSA-N	412.493	5.242	30	1	HKEF	
CCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(Cl)c1	103288236	YVJZZXFKKOKNPS-NRFANRHFSA-N	405.916	7.039	30	1	HKEF	
CCCCCCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl	103293266	FNSSDGHITDZMRL-UHFFFAOYSA-N	417.933	5.601	30	1	HKEF	
CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1	205106138	RHEOHKVMYINBGT-UHFFFAOYSA-N	423.601	5.707	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255219439	IGBSLGDQPHOZBX-KRTOJXOKSA-N	412.614	5.634	30	1	HKEF	
C/C=C/C=C/C=C/C[N@+](C)(CCCCCCCCCCCCC)Cc1ccccc1	473087593	FXRZLPUNXWGMJS-NNMSGOGPSA-N	410.710	8.633	30	1	HKEF	
Cc1cc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587144058	FTFKNMUJNMFHAJ-UHFFFAOYSA-N	405.816	5.568	30	1	HKEF	
N#Cc1ccc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1F	587144310	LLJIGJOEKVCDGH-UHFFFAOYSA-N	422.257	5.582	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601574	TUXGGEJPICZXLP-SHQCIBLASA-N	416.517	6.610	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1	587906911	YSPZSDBFPGYBIF-UHFFFAOYSA-N	415.924	5.716	30	1	HKEF	
N#Cc1ccccc1[C@@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@@H]2CCCN21	963116835	XXNHFRHSVJSNOQ-CYFREDJKSA-N	403.888	5.058	30	1	HKEF	
CC(C)CC=C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356473245	YTLQRBJEPAFTKT-KHBGRIRASA-N	412.614	5.236	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12	2356584859	VCSUEBHOPYPRPB-WQTOESIISA-N	424.713	7.945	30	1	HKEF	
C#CCCCCCCN1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc([N+](=O)[O-])cc1	45299934	ZHUAQKVCAFDYCY-RUZDIDTESA-N	422.525	5.143	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C(F)(F)F)c1	104118357	OFNOQBXWWBTNCU-GMQRBVGNSA-N	407.432	5.713	30	1	HKEF	
C/C=C(\C)C(=O)c1c(OC)c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@@H]1[C@@H]2C1(C)C	154741894	XUJFXYZEIQQTRC-UCAOEUJISA-N	416.473	5.502	30	1	HKEF	
CC[C@]12CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@H]1C[C@H](O)[C@@H](C(C)=O)[C@@H]2C=O	238749167	LUYVYHXDAGGGLM-RQPHMNRTSA-N	416.646	5.827	30	1	HKEF	
C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238760368	SEKFYFYIVMYTLS-VITKZRRYSA-N	402.575	5.608	30	1	HKEF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1F	587153115	WCJATARTIVDFFR-VHSXEESVSA-N	406.276	6.150	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587334259	HVYVSKITQKJQCI-JWFGRAFASA-N	415.464	5.644	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C(C)(C)C)[nH]c3ccc(C#N)cc13)CC2=O	587481717	HJGZBOIKQZEHKL-OAQYLSRUSA-N	402.494	5.702	30	1	HKEF	
N#CCC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544562	FGTBJHZMLJUVIJ-NFBKMPQASA-N	405.837	5.206	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccccc1)c1cc2cc(C#N)ccc2o1	963236886	GSMYOHWMCXIOAA-MMTVBGGISA-N	406.529	6.253	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCO	2356542812	AICKGKBMCLMDEK-HHHXNRCGSA-N	412.743	8.722	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12	27549399	FCKJYANJHNLEEP-FRWFZTSKSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccs2)o1	34803526	UZTWKYBKQUHPCR-KTKRTIGZSA-N	415.643	8.623	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1	36294786	LWJMRSYDIYWZOL-KHPPLWFESA-N	415.662	7.391	30	1	HKEF	in-vivo
CCCCCCCCCCCCCCCC(=O)OC[C@H](F)COP(=O)(O)O	43481875	PFVWNLWCDVTLPW-SFHVURJKSA-N	412.479	5.458	30	1	HKEF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(-c3cccc(C#N)c3)ccc21	62224781	MUNUEDYKNGNTCT-AREMUKBSSA-N	400.497	5.480	30	1	HKEF	
CCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O	85832225	JDWFFOKNJHAMNN-UHFFFAOYSA-N	406.607	7.132	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC	86050745	IWCFDKOWVIQRIU-UHFFFAOYSA-N	422.738	9.527	30	1	HKEF	endogenous,in-man
CC1(C)CCc2cc(C(=O)/C=C/c3ccc(C#N)cc3)c3c(c2O1)CCC(C)(C)O3	95590132	VVWULWJUFCEJRN-MDZDMXLPSA-N	401.506	5.662	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC[C@H](C)CC	138495172	GKTHRJBQZQMUSE-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccccc2Cl)c1	138788332	XUEYLOBJKBRYAQ-UHFFFAOYSA-N	410.907	5.321	30	1	HKEF	
O=C(/C=C/c1ccccc1OCc1ccccc1)/C=C/c1cccc(Cl)c1Cl	169322169	UUAXVRGJIZCVBS-WXUKJITCSA-N	409.312	6.868	30	1	HKEF	
C/C=C/[C@](C#N)(/C=C/c1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@H](C)N1C	299816695	MJIPRGAFEPJHRL-NDKYPJRMSA-N	408.438	5.755	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1-n1cccc1C=O	587901308	ZACNAZJPGWZVMI-UHFFFAOYSA-N	414.686	5.114	30	1	HKEF	
N#CCCn1cc([C@H]2NCCc3cccc(-c4ccccc4)c32)c(-c2ccccc2)n1	962662727	CKVMAVNQLZYJIY-HHHXNRCGSA-N	404.517	5.366	30	1	HKEF	
CCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@@H](C)C1=O)OC	2356326422	WWQDIDINXDFXLA-QUCCMNQESA-N	409.998	5.473	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC	2356523756	DHYHZNDBOUPDGR-CYBLUWIYSA-N	410.686	8.153	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356585918	GFGFAMNBRXAQGB-RNWUKHQXSA-N	414.630	5.714	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2[C@H](O)CC[C@H](C)[C@]3(C)[C@H](O)C[C@H](C)[C@H]([C@@H]1c1c[nH]c4ccccc14)[C@H]23	2356587886	AZXKODIVRGPBNU-NMABQCEMSA-N	421.625	5.894	30	1	HKEF	
C/C(O)=N\c1cccc(-c2ccnc3c2C[C@](C)(/C(O)=N/Cc2ccccc2)O3)c1	61927838	AUDOKFQDQYTATF-XMMPIXPASA-N	401.466	5.207	30	3	HKEF	
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO	34800360	JNFFRDGWOKMCKH-YADHBBJMSA-N	412.611	5.858	30	1	HKEF	
CCCCCCCCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1N	66102565	SADICMYMHWGFNO-UHFFFAOYSA-N	417.641	8.110	30	1	HKEF	
COc1c(-c2cccc(Cl)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626805	XQDBOJABRQGVEG-UHFFFAOYSA-N	411.704	6.674	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587768973	FMPUZURJMKRJQY-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
CCc1ccc(NCCC(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587905024	HZSFIJFECPPMLS-UHFFFAOYSA-N	417.936	5.996	30	1	HKEF	
COc1ccc2c(c1OC)[C@](c1ccc(C#N)cc1)(c1ccccc1C)N(C)[C@H](C)C2	962564677	HFUJXQZWQHSYLR-WINIVTDRSA-N	412.533	5.052	30	1	HKEF	
COc1ccc(C2=CC(=O)C(C)=CC3=C[C@H](C)C[C@@]34OC(=C(C)C4=O)CC2(C)C)cc1	1857742417	KIBNXWMVTBEXSI-RKOGDMNLSA-N	418.533	5.602	30	1	HKEF	
CC1=CCCC(C)=CCC2=C(O)C(=O)C3=C(OC(C)(C)[C@H]3CCC(C)=CCC1)C2=O	2356500946	HNZJHYHUUDPPHQ-FQEVSTJZSA-N	410.554	6.213	30	1	HKEF	
C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356664836	KCQPCCFLWJWOMT-KSQPURFTSA-N	414.630	5.699	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1Cc1cnn(-c3ccccc3)c1N2	6482367	WYALBWDKZKSLPP-URFNXAMXSA-N	417.553	5.217	30	1	HKEF	
N#Cc1ccccc1CO[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1	27548705	OQKBUEOIKFHGHT-IZLXSDGUSA-N	408.545	5.370	30	1	HKEF	
Cc1ccc(CO[C@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1	28340389	LVJTXMTXRMXPJL-HHHXNRCGSA-N	407.517	5.882	30	1	HKEF	
CC(C)N1CC[C@H](O/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1	95591917	DOOMYQYJBXNQCG-OGBFJMLUSA-N	407.341	5.406	30	1	HKEF	
O=[N+]([O-])c1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2	96915074	PFWFTYFJRYYPMG-YDZHTSKRSA-N	419.531	6.562	30	1	HKEF	
CCCCCCCNc1c2ccccc2nc2cc(C(=O)N3CCN(C)CC3)ccc12	169331372	LSYSLSUMKQOZRM-UHFFFAOYSA-N	418.585	5.158	30	1	HKEF	
Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)ccc12	473131288	NZRYFIHNIMWLPT-UHFFFAOYSA-N	424.500	5.184	30	1	HKEF	
C=CCOc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587352155	NWTFIMURBVDXIN-NOZRDPDXSA-N	404.437	5.370	30	1	HKEF	
N#Cc1ccc(C2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1	587568641	CKCNTURPXFTUTH-GFXGUTMFSA-N	411.457	5.322	30	1	HKEF	
N#CCCCCCC[C@@H]1CCC[C@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1	962701833	HBUXOYMDOXEVCM-OTPAQWSUSA-N	414.634	6.439	30	1	HKEF	
CC(=CC(=O)CC(C)C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]12C	2356443711	VZSIZUFIBLOATL-UPOOLVFKSA-N	414.630	5.459	30	1	HKEF	
CC(C)=CC=C[C@]1(C)CC[C@]2(O)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@@]3(C)CC[C@@]2(C)C1	2356508219	SJEIHHJIJLJHOL-GCFVYEKYSA-N	420.593	6.444	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@@H]1Cc2ccccc2N1C(=O)C#Cc1ccc([N+](=O)[O-])cc1	1619810	VAHAQWFCZQDMMC-DEOSSOPVSA-N	421.456	5.067	30	1	HKEF	
N#Cc1cccc(C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)c1	27641246	RCTZYBRXDKKROZ-UHFFFAOYSA-N	422.311	6.495	30	1	HKEF	
C=C1CC[C@@](C)(c2c(O)cc(C)c(Br)c2I)[C@H]1C	85996040	JXIXIAABBVUSSF-ZUZCIYMTSA-N	421.116	5.312	30	1	HKEF	
C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	153030611	KRYJYWWCGAVDMO-CTTCSAEVSA-N	408.670	7.929	30	1	HKEF	
C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626872	XTTPUTHBSIRWQG-VIFPVBQESA-N	400.297	6.639	30	1	HKEF	
CCCCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587897147	SHMNCJMCRNLMEL-UHFFFAOYSA-N	406.378	5.596	30	1	HKEF	
COc1ccc([C@H](C#N)[C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)c(Cl)c1	962668686	NVKQXYPTLAHBAT-ZCYQVOJMSA-N	402.925	5.684	30	1	HKEF	
C=C(C(C)C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356736747	LRPPFRFFHFOJSL-OLAOFPQPSA-N	412.702	7.801	30	1	HKEF	
Oc1ccc(Cl)cc1/C=N/C[C@H]1CCC[C@H](C/N=C/c2cc(Cl)ccc2O)C1	28709192	JALUKCXSSFCTKD-KTNGLVDBSA-N	419.352	5.749	30	1	HKEF	
C#Cc1ccc([C@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	28885602	TWCLCEJEWNFRIT-VSGBNLITSA-N	414.593	5.205	30	1	HKEF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3cccc(C#N)c3)ccc21	58564041	MUNUEDYKNGNTCT-SANMLTNESA-N	400.497	5.480	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Cl)cc(Cl)cc2[nH]1	59703517	OYVJOFIROIUCEA-UHFFFAOYSA-N	405.047	5.794	30	1	HKEF	
COc1ccc2c(Nc3ccc(/C(C)=N/OCCN(C)C)cc3)c3ccoc3nc2c1	72109824	HNMBPSFGANUJOO-JVWAILMASA-N	418.497	5.035	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	103522686	PWKSLQZKBCPMME-UFCYYSJXSA-N	407.897	5.715	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1C[C@H](C#N)[C@@H]2O	201430960	GPIRVQGMLLEUJS-WDYHNDBASA-N	421.606	5.749	30	1	HKEF	
CCCCCCCCOc1cc2nc(C3(CCC)CCC3)[nH]c2cc1Br	586877695	KRLVVVFUDNMGDC-UHFFFAOYSA-N	421.423	7.287	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)nc2c1	587069105	DSEYPTNKNJKNLR-XMHGGMMESA-N	418.327	6.915	30	1	HKEF	
Fc1cccc2c1[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCC[C@@H]1C2	963111518	OPCJTWPQPLGLKE-FZKQIMNGSA-N	403.341	5.973	30	1	HKEF	
O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1cc2c(o1)C(=O)c1ccccc1C2=O	1857602691	IRUVNWNTADWJND-NTCAYCPXSA-N	404.421	5.618	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356312988	PFYSCHOSLLQDDN-UQGKUNMXSA-N	424.669	7.332	30	1	HKEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2CC[C@](C)(O)[C@@H]2C1	2356354449	JSKOKCDHVRVIBY-IMCCRFLLSA-N	421.625	6.155	30	1	HKEF	
CC[C@@H]1C[C@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1C(C)C	2356460718	GUPCIJISTUEQPS-MLNKPCQBSA-N	410.686	7.699	30	1	HKEF	
CCCCCCCC[C@H](O)CCCCCCCCC(=O)NCCc1ccccc1	2356566858	XWKKMEKXAFHVNL-VWLOTQADSA-N	403.651	6.578	30	1	HKEF	
CC=C(C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(C)C=C2	2356571035	FJRAMOHKDFZZBL-UHFFFAOYSA-N	402.446	5.499	30	1	HKEF	
CC[C@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O	15212928	MBPKWWNMUUTTPP-QIRINXODSA-N	421.493	5.008	30	1	HKEF	
CC(C)(C)CCN1C(=O)N/C(=N\C2CCCCC2)C12CCN(Cc1ccccc1)CC2	40431306	HNYSIWRIRKAQPU-UHFFFAOYSA-N	424.633	5.214	30	1	HKEF	
CCCCCCCSc1ccc(C[C@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1	49723110	RBNSCXDJSDGRHH-CYFREDJKSA-N	420.062	6.657	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCC(=O)O	102184244	JTFQZKDWOBAOME-RUZDIDTESA-N	412.699	8.424	30	1	HKEF	
CCCCCCCCCCCCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1	103196057	VXMSLUMBBRVXLP-UHFFFAOYSA-N	423.860	7.120	30	1	HKEF	
C[C@@H]1C[C@H]2[C@@H]3CC=C(c4cncc(C(F)F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	141096968	NHUAZHCIDQXGIK-HCHVXFTNSA-N	411.536	6.790	30	1	HKEF	
Brc1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1	169311975	AAUGZBNOXJVQOG-SSDVNMTOSA-N	424.327	5.204	30	1	HKEF	
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1	169337873	OJUUSAWKHAXEFD-UHFFFAOYSA-N	405.647	7.653	30	1	HKEF	
COc1ccccc1SC(=N)[C@H](C#N)c1cccc([C@@H](O)c2ccc(C#N)cc2)c1	169718071	PTFIRVAZQPJLIP-OFNKIYASSA-N	413.502	5.025	30	1	HKEF	
COCc1cc(O)cc2c1[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C[Si](C)(C)C)[C@@H]1CC2	195461861	JWKLLWMJLFHAGQ-UFCJSKGKSA-N	412.646	5.007	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC(=O)c1coc2cc(C#N)ccc12	587278297	FGAVNEVRENLPQU-UHFFFAOYSA-N	423.641	9.139	30	1	HKEF	
CCCCCCCc1ccc([C@]2(C)NCCc3cnc4c(OC)cccc4c32)cc1	963052656	GBNWLGMSUQWISJ-MHZLTWQESA-N	402.582	6.166	30	1	HKEF	
CC(C)(C)C1=C[C@@]2(NCCc3c(Cl)cc(Cl)cc32)[C@H](C(C)(C)C)C(=O)C1=O	963118844	ZWNPRCIWUQKFMF-UGKGYDQZSA-N	408.369	5.121	30	1	HKEF	
CCCCCCCCCCCCc1c[n+](Cc2ccccc2)nn1Cc1ccccc1	1857537862	SVPVXHOUMCTFLC-UHFFFAOYSA-N	418.649	6.731	30	1	HKEF	
COc1cccc(OC)c1C(=O)N(O)[C@@H](C)c1ccc2oc(-c3ccccc3)cc2c1	13738954	SYPMGYPRTABEBO-INIZCTEOSA-N	417.461	5.710	30	1	HKEF	
CCCCCCCCCCCCCC1=NC[C@@H](c2ccc(Cl)cc2)CC(=O)O1	44307540	LYIGKFOYYHTYHF-NRFANRHFSA-N	406.010	7.470	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1F	104075801	GYOLHWJMBKAOLI-XXBRTLJISA-N	417.546	5.566	30	1	HKEF	
C=CCc1cccc2nc(/C=C/C(=O)Nc3cc(NC(=O)CCC)ccc3Cl)[nH]c12	587049943	JYVQCXWCCBSSNX-OUKQBFOZSA-N	422.916	5.335	30	1	HKEF	
COc1cccc([C@@]2(C(F)(F)F)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963208452	TXAHRDNQKQIHEB-ZEQRLZLVSA-N	422.450	5.624	30	1	HKEF	
Cn1cc([C@]2(c3cccc(Cl)c3Cl)NCCc3cccc(Cl)c32)cc1C#N	963390394	IXSHWNGRDXXOMC-OAQYLSRUSA-N	416.739	5.295	30	1	HKEF	
CC(Nc1ccccc1Oc1ccc(N)cc1)=C1C(=O)CC(c2ccccc2)CC1=O	1857546708	LAKAYQQZZSOOBZ-UHFFFAOYSA-N	412.489	5.463	30	1	HKEF	
C=C(CCCC(C)(C)O)[C@@H]1CC=C(C(=O)OC)CCC=C(C)CCC=C(C)CC1	2356684917	XZCDHJHKPRCMJX-QHCPKHFHSA-N	402.619	6.836	30	1	HKEF	
CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@@H]1c1ccc(Cl)cc1	199728554	PQXRKXMGMZZAJR-LJQANCHMSA-N	405.350	5.288	30	3	HKEF	
C[C@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1nccs1	28953028	VNNFOUYQFXDQPL-MRXNPFEDSA-N	419.531	6.036	30	1	HKEF	
CC[C@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	95889740	XWHBTBBUPBKDBB-XRGKFUKNSA-N	424.669	7.188	30	1	HKEF	
C/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC	148208184	ANXYWNPDECUBGI-HWKANZROSA-N	406.783	11.335	30	1	HKEF	
C/C(Cc1c[nH]c2ccccc12)=N\c1ccc(OCCCCCCC(=O)NO)cc1	169719730	BVMTUHVVELUVLO-NLRVBDNBSA-N	407.514	5.338	30	1	HKEF	
C=C[C@@H](C)N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@@H]3[C@H]1C5	253703246	NYUYVIKMHKPBCR-SSTMDONJSA-N	412.533	5.183	30	1	HKEF	
C#CCC1(c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)CCCCC1	586877547	CZRHEBKFVBEZDA-UHFFFAOYSA-N	423.354	6.130	30	1	HKEF	
CCCCCCCCNC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587661346	OFORFUAOWXEWPP-UHFFFAOYSA-N	411.546	5.286	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(Cl)c2Cl)N1	587697715	TVLLYEOKEYZLAZ-HUTHGQBESA-N	414.105	5.196	30	1	HKEF	
COc1ccccc1[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1c[nH]c2ccccc12	1772645553	PDRHPQXIVFDWOC-QFIPXVFZSA-N	409.441	5.200	30	1	HKEF	
COC(=O)CCC[C@H]1CC[C@H](C#CC=CCCCCCCC=CBr)O1	2356467711	ATHZZRJFORDQAQ-PMACEKPBSA-N	411.380	5.686	30	1	HKEF	
CC[C@H](C)O[C@@H]1C[C@@H]2O[C@]23Cc2occ(C)c2[C@H](OC(=O)[C@H](C)CC)[C@@]3(C)[C@H]1C	2356503965	AJLQIFIQMFWIEX-NAVQZEEVSA-N	404.547	5.142	30	1	HKEF	
CC(=O)OC=C[C@](C=O)(CCC=C(C)CC[C@@H]1C(C)=CCCC1(C)C)OC(C)=O	2356569207	SDLYAELWRGGZKJ-VWNXMTODSA-N	404.547	5.453	30	1	HKEF	
CCCNc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1	5838879	SYJSVFJZUYNSAF-UHFFFAOYSA-N	413.312	5.206	30	1	HKEF	
O=C(O)c1ccccc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1	13761587	XGDMPCXGTASNNX-NTCAYCPXSA-N	409.441	5.408	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@@H](C)COC(C)=O	44404369	MILXVDLKZSMGBO-FJIJXJHWSA-N	411.627	5.693	30	1	HKEF	in-vivo
CC(=O)c1ccc(-c2cc(-c3cn(CC#N)nc3-c3cc(C)cc(O)c3)ccn2)cc1	45302423	OOLGKDFDDCOJGH-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccc(N)cc5)CC[C@@]43C)[C@@H]1CC/C2=N\O	59082940	ALJUXFOEKONGMG-PCZBPSRDSA-N	422.569	5.587	30	1	HKEF	
CS/C(=N\C12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)Cc1ccccc1	82052488	IPEXLOUBUMTYJE-RFBIWTDZSA-N	404.623	6.377	30	1	HKEF	
CCCCCCCCCCCC(=O)c1c(C)c(C(=O)O)n(Cc2ccccc2)c1C	82158015	MRSURBPMEHCWEY-UHFFFAOYSA-N	411.586	6.955	30	1	HKEF	
Cc1ccc(SC2=C(Cl)C(=O)C(Sc3ccc(C)cc3)=C(Cl)C2=O)cc1	84738750	QSPSMOLUCDFBMW-UHFFFAOYSA-N	421.370	6.240	30	1	HKEF	
CCCCCCCCCCCCCCCC/C=C\CC/C=C/CCCC(=O)OC	139780075	KUDNOVFCFRUERQ-BUPUIIMLSA-N	406.695	9.094	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCC(=O)O	207338168	UMVWYTZTBMIMMX-HNENSFHCSA-N	422.738	10.010	30	1	HKEF	
N#CCCCCCCCCCCCCC/C=C/CCCCCCc1ccc(C=O)[nH]1	209600029	OMUFOUSKDXRYEB-VQHVLOKHSA-N	412.662	8.471	30	1	HKEF	
N#Cc1cc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2cc1C(F)(F)F	587133487	QRXVGBUMZMYEPP-UHFFFAOYSA-N	402.134	5.130	30	1	HKEF	
N#CC[C@@]1(c2cc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337296	NUGSSEILEXBSLM-NOZRDPDXSA-N	413.404	5.446	30	1	HKEF	
C=CCCCCCCCCC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC	587868171	WKDHINHFOYARSD-UHFFFAOYSA-N	409.452	5.920	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(C(=O)O)o2)c(Cl)c1	587902138	LNXHRPHOYIBRLJ-UHFFFAOYSA-N	417.244	5.272	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc(F)cc1)C1CCCCC1	963195080	OLFSUSQFEVSQHH-WDYNHAJCSA-N	424.563	6.773	30	1	HKEF	
O=C(O)[C@H]1CCCN(CC#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)C1	1857752504	QNHCYIIODUCINC-DEOSSOPVSA-N	423.556	5.211	30	1	HKEF	
CCC(C)(C)COCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356679796	HMMGIQJKGBDROU-SXUTZIHKSA-N	414.630	6.156	30	1	HKEF	
Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1	13554095	CXKCBVJOXUNDSU-AREMUKBSSA-N	404.473	5.137	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c(OC)c1	45374895	GVGRPXQGURKTAA-DTQAZKPQSA-N	424.500	5.761	30	1	HKEF	
CCCC/C=C\CCCCCCCCCC1=C(OC)C(=O)C(C)=C(OC(C)=O)C1=O	85602717	GQGSZVZNLTULMP-HJWRWDBZSA-N	418.574	6.133	30	1	HKEF	biogenic,in-vitro
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C=C(OC)C3=O	103240361	OOGVVQMYQYWZGB-MROJDVGCSA-N	424.537	5.503	30	1	HKEF	
COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)c1	103879648	CGYSVNZBFXHWRK-NRFANRHFSA-N	415.489	5.216	30	1	HKEF	
CCCCCCCCCCCCCCN(c1ccccc1)c1snnc1C(N)=O	137078719	JXTYKELCPJUXFA-UHFFFAOYSA-N	416.635	6.476	30	1	HKEF	
C/C1=C/[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C	169307275	JQVANXRIXMMSKB-UCDDBTDTSA-N	422.565	5.127	30	1	HKEF	
CCCCC[C@@]1(CCC(=O)OCC)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963209410	WQNQELIGHRXDLC-XNMGPUDCSA-N	418.581	5.928	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1sc(-c2ccccc2)nc1C	1772604541	BYZCTZSEWWHJIV-AFUMVMLFSA-N	424.982	6.732	30	1	HKEF	
CC1(C)O[C@H]1CC[C@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1	1857592541	ZNKZXFARKDTVCO-HWBMXIPRSA-N	408.494	5.140	30	1	HKEF	
CCC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1[C@H](C)CCC	1857605982	FSFYPWALIHPIEN-ZEHNMZBYSA-N	406.574	6.210	30	1	HKEF	
C[C@@H](C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)(C)O	2356525578	UDQKCPDBYOLCPB-BRZGRMIESA-N	408.626	6.574	30	1	HKEF	
CCCCCCCC1=Cc2ccc(F)cc2[C@H]([C@H](C(C)=O)C(=O)OC)N1C(=O)OC	8682196	NHRFFJSVAGFLEX-LEWJYISDSA-N	419.493	5.028	30	1	HKEF	
COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Br)c2cc1OC	13862211	OSKCQZJVUYDWFX-UHFFFAOYSA-N	418.678	5.283	30	1	HKEF	
N#CCCCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1	15217522	ZRJSGTYHNOVWRT-UHFFFAOYSA-N	400.651	8.305	30	1	HKEF	biogenic
CC(C)(C)c1cc(/C=N/Nc2nnc(-c3ccccc3)s2)cc(C(C)(C)C)c1O	28396310	NXXJHLFKDMXDIR-ZVHZXABRSA-N	408.571	5.952	30	1	HKEF	
C=C(C)CCC[C@]1(C)C2=CCC[C@](C)(C[C@@H](O)C3=CC(=O)O[C@H]3O)[C@H]2CC[C@H]1C	28826863	DHXYKYMKHPSUTA-XWKTXXQHSA-N	402.575	5.064	30	1	HKEF	
CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C	34475378	FXMHKRCCZPFADB-RQZMLCOOSA-N	408.670	8.073	30	1	HKEF	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2cccs2)o1	44416729	XBPLQSOZMVICNX-KTKRTIGZSA-N	416.631	8.018	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccccc3C)ccc21	64541080	JJFDZAZFBIZXPW-UHFFFAOYSA-N	404.642	7.819	30	1	HKEF	
O=C(N(c1ccccc1)c1ccccc1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574380	BXYZIICMKZKGFH-UHFFFAOYSA-N	415.255	6.025	30	1	HKEF	biogenic
CN(C)CCC[C@@]1(c2ccc(-c3cccc(C#N)c3)cc2)OCc2cc(C#N)ccc21	103245832	GPBJPNSIXNRHCR-MHZLTWQESA-N	407.517	5.213	30	1	HKEF	
CCC/N=c1\c(N/C(O)=N/c2ccccc2C(F)(F)F)c(O)oc2ccccc12	103706945	QDYQNOKZIGZQQB-JLPGSUDCSA-N	405.376	5.126	30	1	HKEF	
COc1cc(/C=C/C=C2/CC/C(=C\C=C\c3ccc(O)c(OC)c3)C2=O)ccc1O	148292304	GYYPECSETJYYJN-RALDZFJGSA-N	404.462	5.057	30	1	HKEF	
COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc([C@H](C)C#N)c5)[nH]c4c3)o2)cc1	587188017	NMJXMUFGNFDHQR-OAHLLOKOSA-N	421.460	5.583	30	1	HKEF	
CCOc1cc(-c2cccc(F)c2)nn1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F	587871439	XBSRQJAYKICBSO-UHFFFAOYSA-N	422.275	5.652	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1	587916197	FLJYLIGFMQJQKY-UHFFFAOYSA-N	404.828	5.605	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C=O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356342778	YWGOKHMOJTZGBN-XOYSRXJLSA-N	418.662	5.618	30	1	HKEF	
C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356451927	WOSUNSZZPJJEJE-ZCQLFPNHSA-N	409.614	5.271	30	1	HKEF	
C=C1C=C2[C@]3(CC[C@H](C4CCCCC4)[C@]2(C)[C@@H]2[C@H]1C2(C)C)CCC1(CCCC1)[C@H]3CO	2356488189	CAEPUEHTCHMZGE-DGAGAILTSA-N	422.697	7.701	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12	2356584858	VCSUEBHOPYPRPB-PRJBCPFJSA-N	424.713	7.945	30	1	HKEF	
CC(C)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356628994	OCEMQHKUYOWWJB-TZAFFZMWSA-N	410.642	6.798	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	27419314	JIWWLRVXSNPYSO-UFUYJYFMSA-N	406.566	5.194	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	169327724	NHQLMOHADVCXBU-FOWPBFGXSA-N	403.353	6.188	30	1	HKEF	
C/C(=C\CC[C@](C)(O)CCCc1ccoc1)CCC[C@H](C)/C=C1\OC(=O)[C@@H](C)C1=O	169723337	MGLGLKGUAHMDTB-GNIPCWQTSA-N	416.558	5.532	30	1	HKEF	
Cc1cc(C)nc(/N=C/[C@H](C#N)C(=O)c2cccc(CSc3ccccc3)c2)n1	169727569	HZYRDMZTPCHBCK-LEEXQRRLSA-N	400.507	5.111	30	1	HKEF	
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	261495896	FMFAICDKESPFNH-ZMGBHRHQSA-N	414.674	6.814	30	1	HKEF	endogenous,in-man
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	261496906	LFFHZNXDGBQZCO-CPNXBCACSA-N	416.646	5.539	30	1	HKEF	endogenous,in-man
CC1(C)Oc2cc(C34C[C@H]5C[C@@H](CC(C#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	299858336	GJLVVEJNRSZPHK-NEYOPQAZSA-N	407.554	5.169	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(F)c(C(F)(F)F)c1)CC2=O	587462788	SWGSOQBZVWHZKH-HXUWFJFHSA-N	407.363	5.277	30	1	HKEF	
Cn1cc(-c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cn1	587626655	YRYSOEHSFKLKME-UHFFFAOYSA-N	401.232	5.625	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587775491	RCYPWTWWJDYICY-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c2ccccc12	587910141	LSXYPXRPKKCOCN-UHFFFAOYSA-N	407.897	6.249	30	1	HKEF	
CCCCCCCCCCN1C=CC(=CC=C2C=Nc3ccccc32)c2ccccc21	1857622055	AVTCVELATAALLZ-UHFFFAOYSA-N	410.605	8.344	30	1	HKEF	
N#Cc1cc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)ccn1	1857642561	JBGHDLQSVPGBHB-UHFFFAOYSA-N	402.457	5.436	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356405815	FMTNXOIHNICEJZ-DAVYRBKRSA-N	424.669	6.900	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]1(C)CC[C@@H]1C(=O)C=CC2=CC(=O)CC[C@]21C	2356466025	OWVDUMPVSFNJOO-MVQQYLROSA-N	424.625	6.287	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)CC(C)C)[C@]4(C)[C@H]2CC[C@H]1C3	2356486165	HNUFGOOFMPITDU-RBSJXWHQSA-N	402.575	5.608	30	1	HKEF	
CC(C)=CCCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)c(C)c2)c1O	2356514842	ODURFTLDCPDPQD-UHFFFAOYSA-N	406.522	6.243	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C	2356599907	QHZOQGPHNIEZFK-MJFJFUSVSA-N	412.702	7.945	30	1	HKEF	
CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356712644	JPNPQGRQWDYFJU-VPNIWGDGSA-N	424.713	8.399	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(OCc2nc3ccccc3o2)cc1)C1CCCCC1	13557850	TYLOLOXVFLAVQA-RZZUAFPKSA-N	408.454	5.115	30	1	HKEF	
C[C@H]([C@H](c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C	28127335	MUCJLTBRRVGZER-NIYFSFCBSA-N	410.521	5.026	30	1	HKEF	
N#Cc1cccc(C(=O)N2CCCC[C@H]2CCOc2ccc(Cl)c(Cl)c2)c1	72120006	RRBNJFFSLKIBKR-KRWDZBQOSA-N	403.309	5.329	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2F)cc1C	72185185	OUWLOHQUVVKSCF-UHFFFAOYSA-N	411.502	5.277	30	1	HKEF	
N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1	96271059	BAMRUHLBPZRRIX-UHFFFAOYSA-N	413.458	5.296	30	1	HKEF	
CCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1=C(O)C[C@H](c2ccccc2)CC1=O	96299577	JTUXXVHIFQFGLN-XITAALQNSA-N	414.549	6.219	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2[N+](=O)[O-])C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	103272495	BCDBRIKLZWOIIR-OQDXHJIJSA-N	412.493	5.482	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1	103867724	BAWDFUKPBKIIDG-UKIMGNQXSA-N	407.897	5.715	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccncc2)/C1=C(/O)OCC(C)C	103895293	CDBZGICIHQETFL-IYMRQABKSA-N	416.521	5.483	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](n4nccn4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	141109664	PXOMADIPQUCVPF-DFWFRCERSA-N	414.553	5.050	30	1	HKEF	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2CCc3ccccc3[C@@]12N1CCCC1	169345518	GEVWLWYZGCUJNI-IRPSRAIASA-N	405.541	5.734	30	1	HKEF	
C=C1[C@@H](Cc2c[nH]c3ccccc23)CC[C@@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CCC=C(C)C	238775684	MPNUEXKJZLBKEI-GSQIWVKLSA-N	405.626	7.207	30	1	HKEF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587076678	YJPOEZZHFMJZTB-UHFFFAOYSA-N	401.779	5.268	30	1	HKEF	
Cn1cc(-c2[nH]c3ccc(F)c(Cl)c3c2-c2ccccc2)cc1/C=C\C(=O)NO	587631111	GVSNKZNTXUTVSQ-YFHOEESVSA-N	409.848	5.152	30	1	HKEF	
CC1(C)CC(=O)/C(=C\Nc2ccccc2)[C@]2(C1)NCCc1cc(-c3ccccc3)ccc12	962669281	PQXVLOXQWQNKIQ-NLTKXKDSSA-N	422.572	6.080	30	1	HKEF	
C[C@H]1C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC(=O)[C@H]1C	2356800187	PUFLTJAOMGFPSC-MGPOBLGZSA-N	424.625	6.134	30	1	HKEF	
CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(Cl)cc1	199728533	PQXRKXMGMZZAJR-IBGZPJMESA-N	405.350	5.288	30	3	HKEF	
O=C1CSc2ccc(/C(O)=N/Cc3ccco3)cc2N1Cc1cccc(Cl)c1	3638634	QNRBROVXSMLBFN-UHFFFAOYSA-N	412.898	5.077	30	1	HKEF	
CCCCCCC1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCC#N	4213931	KGUJRMZGKMMZBA-RPWUZVMVSA-N	403.526	5.397	30	1	HKEF	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Br)c1O	35034675	VZQIONPQLPDDIX-ZZXKWVIFSA-N	405.597	5.723	30	1	HKEF	
C=C[C@H]1CN(CCCCCCC)CC[C@H]1CC(=O)Nc1cnnc2ccc(OC)cc12	49745714	UHZSCSLXGFFPAY-PMACEKPBSA-N	424.589	5.062	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O	102193002	XILGKUFKDWNZBF-RSACVOTNSA-N	418.662	5.618	30	1	HKEF	
CCCC[C@@](O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1	103256726	JJAPANZDGHTBJO-AREMUKBSSA-N	406.570	5.117	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccc(Cl)c2Cl)/C1=C(\O)OC(C)C	103523056	NQSKZZVKBRZKDL-KOXKPCSVSA-N	422.352	6.389	30	1	HKEF	
O=c1[nH]c(N/N=C/c2ccccc2)nc2nc(-c3cccs3)cc(-c3ccccc3)c12	169352758	IPKCTQPYGAXTMH-MFKUBSTISA-N	423.501	5.160	30	1	HKEF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1	587069413	KCLWLTPKBQKVRV-SNVBAGLBSA-N	402.679	5.227	30	1	HKEF	
N#Cc1ccc(NC2=Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857574193	PLEUHERUYNIDFX-FQEVSTJZSA-N	414.818	5.085	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)C[C@H](C)CC(C)(C)[C@@H]3CC[C@]21C	2356566165	WRWGAVHZMRVAHC-DALUDKKCSA-N	424.757	9.300	30	1	HKEF	
CCCCC=CC#CC#CCCCCCCCCCCCC[C@@H]1CC(=O)O[C@@H]1CO	2356727831	WGGAPMRZFOIPLA-CLJLJLNGSA-N	414.630	6.345	30	1	HKEF	
COC(=O)C[C@H](C=O)[C@@H]1CC=C(CC[C@]2(C)[C@H](C)CC[C@]34C[C@@]3(C)CCC[C@H]24)CO1	2356790784	FZCWLTOCLCSTNF-ODCAFRBWSA-N	416.602	5.493	30	1	HKEF	
O=C1CCCC=C1[C@@H](CCc1ccccc1)OC(=O)c1ccc(Br)cc1	8606169	REDRSNYMDWYJDJ-OAQYLSRUSA-N	413.311	5.287	30	1	HKEF	
C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(OC)c(O)cc3oc12	13411978	ZTYHIXDBHBLOBX-UHFFFAOYSA-N	410.466	5.044	30	1	HKEF	biogenic
CCCCCCCC[C@H](O)/C=C/c1cccc(C[C@@H](O)c2cccc(C(=O)O)c2)n1	36189790	RCRCLEWESDDZHO-PMZGJIOCSA-N	411.542	5.181	30	1	HKEF	
O=C(O)C[C@H]1/C(=N/c2ccccc2)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1	49728491	LMANCJQOTPLHDH-VWUUYXCKSA-N	418.880	5.292	30	1	HKEF	
CCN[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)O[C@H]1C	71341576	CYCDOSSMVKUXNK-JKFKMHIGSA-N	405.563	5.440	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)Cc1ccccc1	103262672	XPGBWSODSUSYBE-PNIUMYDHSA-N	417.634	5.324	30	1	HKEF	
N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	114963690	MHGNGKRTDLBBAA-UHFFFAOYSA-N	413.402	6.736	30	1	HKEF	
C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	211305822	ORKDNWIQCNZPMX-UELGWYSCSA-N	402.578	6.112	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3cc(Br)ccc3Cl)nc2c1	586980328	PGQZXSBTDIMXPW-UHFFFAOYSA-N	411.484	5.280	30	1	HKEF	
C=CCOc1cc(Cl)c([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC	587458460	CBRFZPSGLADPMF-LJQANCHMSA-N	402.874	5.278	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587731704	JJTGRLXIEWSBSW-LAJNKCICSA-N	411.274	5.343	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(Cl)cc1I	587917156	AYSDTZAGNDDDJI-UHFFFAOYSA-N	417.073	5.315	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1[C@H](COc1cc(F)cc(F)c1)N=O	587945828	RHWWTFXLWCWZFM-LJQANCHMSA-N	400.381	5.048	30	1	HKEF	
Cc1cc(C)c2nc(O)c([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2c1	963187237	IBZPVGILZZMMER-VPUSJEBWSA-N	419.528	5.770	30	1	HKEF	
Cc1ccc(-c2ncc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)s2)o1	963191727	HNJSNYXMVJRCGK-ZJSXRUAMSA-N	411.530	5.924	30	1	HKEF	
COc1cc(C=CC(=O)CC(=O)CCCCCCCCc2ccccc2)ccc1O	2356354984	BXSFRFGPWVRRCH-UHFFFAOYSA-N	408.538	5.916	30	1	HKEF	
CCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCC(C)C	2356369804	IQNDYGDWSOZBKZ-NRFANRHFSA-N	400.603	7.014	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC(C)=O)CC1=COC(C)=O	2356524635	MCRLOMDGPSFWII-AQKHVRLOSA-N	404.547	5.300	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C	2356573433	NEUGPJADIYLTOQ-INTJLUCXSA-N	414.674	6.766	30	1	HKEF	
COC(=O)CCC(=O)C=CCCCCCCCCCCCCCc1ccccc1	2356607228	RAVXGBSLXSQVCX-UHFFFAOYSA-N	400.603	6.989	30	1	HKEF	
C=C(C)C(C)(C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	2356737532	AAEDYGXQNJNTAM-WRZHOMDMSA-N	424.713	8.377	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@]32C[C@H]2CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	3826257	XCUVBGNTCMZQAU-FFDNLMTISA-N	414.630	5.459	30	1	HKEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	6003569	IEUHJCLQQRTQKI-KAJLVOKLSA-N	403.478	5.419	30	1	HKEF	
CCCCCCCCCCCCCCCCSC[C@@H](C[n+]1ccsc1)OC	43100880	OXPLIBLLHIPVPY-HSZRJFAPSA-N	414.745	7.265	30	1	HKEF	
N#Cc1ccc(Oc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1	84712544	CJTBXVCXEAQIBB-UHFFFAOYSA-N	418.396	5.170	30	1	HKEF	
N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1c1ncc(-c2ccccc2)s1	95668055	NDYMTTFVDYBLPR-JBRSBNLGSA-N	423.541	5.334	30	1	HKEF	
C[C@H]([C@H]1CC[C@@H](C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	152929747	PZPJYOXULJMQBE-APJZCTHYSA-N	412.614	5.968	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587771586	MOYZEQHUFRZYKQ-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356467622	XWHBTBBUPBKDBB-MAJLMTNJSA-N	424.669	7.188	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]12O[C@]1(CC=C(C)C)C(=O)c1c(cc(O)c(C)c1O)C2=O	2356656353	SPBCICJVKKIBOS-CLJLJLNGSA-N	424.537	5.732	30	1	HKEF	
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(COC(=O)CC(=O)OCC)CCC[C@]23C)C1	2356699887	MTTVVGISHSIUDB-NTSDQQJQSA-N	402.575	5.618	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356790454	FPDLQKWKQVVGBW-CILCNLBTSA-N	412.658	7.022	30	1	HKEF	
N#Cc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cc2ccsc2)cc1	95567003	SVYJOPSBOSLPJF-UHFFFAOYSA-N	417.843	6.197	30	3	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O	28568527	UHMPCVGLSKFXHR-XRGWZQDSSA-N	416.646	5.705	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(C)cc2)cc1	95572832	HSALWRJJXOBGAC-XMMPIXPASA-N	415.533	5.439	30	1	HKEF	
Cc1ccc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1C#N	587187751	KRFSWUMZVWRSAG-UHFFFAOYSA-N	418.294	5.752	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587591604	DCANJWFQRPBHSQ-RPLLCQBOSA-N	422.436	5.260	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1	587906749	RARBXTKQQGYJBU-UHFFFAOYSA-N	424.927	6.994	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2ccn(C(=O)OC(C)(C)C)c2c(Cl)n1	587910528	GJBMWNLHYOOYIS-UHFFFAOYSA-N	417.292	5.535	30	1	HKEF	
CC[Si](C#C[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21)(CC)CC	962950913	FHQVJAIXPAPUHZ-IBGZPJMESA-N	409.568	5.449	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@H](C)CCCCC(C)C)C(=O)[C@H](C)[C@H](C)C1	2356576405	ZHVMTWBQNOFIAG-VYXBAIFMSA-N	418.750	9.403	30	1	HKEF	
C=C(C)[C@](C)(O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356723783	TZBRTFZJHPIVQV-ALQMLUSFSA-N	414.674	6.670	30	1	HKEF	
CCOc1ccccc1CN1C(=O)c2ccccc2[C@@H]1/C(O)=N/C1CCC(C)CC1	4894251	OXVDHSPJHZEJAB-MCSCQSGASA-N	406.526	5.318	30	1	HKEF	
N#Cc1ccc([C@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	28885722	OJZBNIZQGHEHOH-KAYWLYCHSA-N	415.581	5.095	30	1	HKEF	
CN1[C@H](c2ccccc2)[C@@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccccc1	58626817	VMOGHIXUNRFKBX-GUDIABFTSA-N	410.561	6.404	30	1	HKEF	
CCCCCCCCCCCCCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C	58661093	LSHATXKKRQGSEC-UHFFFAOYSA-N	418.574	6.678	30	1	HKEF	in-vitro
C=CC(C)(C)c1ccc(O)c([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1	66123505	XTXBYTLPTUGDBR-QFIPXVFZSA-N	408.494	5.482	30	1	HKEF	biogenic,in-vitro
Cc1cc(N/C(=N\O)c2ccc(C)nc2Oc2ccc3oc4ccccc4c3c2)on1	72103143	MUEXRJFTQVNVEG-UHFFFAOYSA-N	414.421	5.626	30	1	HKEF	
C/C(COc1ccccc1)=N\Nc1nc(-c2ccc(Br)cc2)cs1	95575639	UPTUTTGZFOFRDK-FYJGNVAPSA-N	402.317	5.439	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137579477	XVPOQMASFXVKPP-ORZGUDIVSA-N	412.658	6.590	30	1	HKEF	
C=C[C@H](C)[C@H](CC)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	139374549	DPYKOZVWDOMMAH-VMQVIPOFSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCC/C=C/[S@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O	169729676	SGWIXRCGYAAKMY-XNCHTPKFSA-N	420.571	6.030	30	1	HKEF	
C#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2ccccc2)n1	299825925	LYXPMPUJWQILIH-UHFFFAOYSA-N	410.424	5.503	30	1	HKEF	
CCC(=O)Nc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC	299831259	YHCUSAVVUQCHNS-JXMROGBWSA-N	421.493	5.133	30	1	HKEF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1F	587145256	VJFKKJWFLCBXSF-UHFFFAOYSA-N	405.816	5.134	30	1	HKEF	
C=C(C)COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587798216	YRTYRHPOFHJNQV-ASSNKEHSSA-N	420.322	5.175	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(Cl)c1Cl	587891532	AJBABEJVISUYQU-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2c(s1)CCN(C(=O)OC(C)(C)C)C2	587920113	AGUMCADAVHHXTO-UHFFFAOYSA-N	403.931	5.103	30	1	HKEF	
Cc1cc(C)c(Oc2cc(NCCN(C)C)nc(Nc3ccc(C#N)cc3)c2)c(C)c1	653687983	FOZOKYBWVRPGPU-UHFFFAOYSA-N	415.541	5.388	30	1	HKEF	
CCCCC(=O)[C@@H]1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl	1772620256	AYPVZZPUYPGJHQ-BJKOFHAPSA-N	407.941	6.399	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	2356480241	UWHKELQKZGZXIE-XJKCUOJNSA-N	410.686	7.987	30	1	HKEF	
CC(C)=CC(=O)c1cc([C@H](C)O[C@H](C)c2ccc(O)c(C(=O)C=C(C)C)c2)ccc1O	14635099	SHQGDKOMNRCQEQ-HDICACEKSA-N	422.521	6.234	30	1	HKEF	biogenic
O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc(F)cc2F)cc1	72178798	NLMLXGYTMZXBNR-KGVSQERTSA-N	416.427	5.626	30	1	HKEF	
CCC[C@]1(Cc2ccc3ccccc3c2)CC(=O)C(Sc2ccccc2C)=C(O)O1	101379643	JYJVIRVPVFNLMZ-SANMLTNESA-N	418.558	6.738	30	1	HKEF	
COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccc(Cl)cc4)c3)oc12	473149856	KNOAQBULMJFDDL-FMIVXFBMSA-N	404.873	5.327	30	1	HKEF	
N#CC[C@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336685	ZFUMRDSYLWOZAX-JTHBVZDNSA-N	407.828	5.353	30	1	HKEF	
CCCCCCCOc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587481494	MXCGRKUIDGXTBV-SANMLTNESA-N	410.554	6.575	30	1	HKEF	
Cc1cc(Cl)cc2c(C(=O)C(C)(C)C)c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c12	587624682	RJFGGTDPFHOHNW-UHFFFAOYSA-N	417.752	6.648	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(F)c1I	587917245	DDODCPLODCFDQT-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@@H]1c2ccsc2CCN1Cc1ccco1	962717675	VJSYDQNTJCYWGV-DEOSSOPVSA-N	417.530	5.472	30	1	HKEF	
CC(=O)CCCCC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@@]2(C)CCCC(C)(C)[C@H]2C1=O	2356643160	JHGIEZQSVFKEJE-AOYPEHQESA-N	412.570	5.825	30	1	HKEF	
C=CCNc1nc(NCc2cccc(OC)c2)c2sc(-c3ccccc3)cc2n1	61905820	DUDPJHCRAOFWCS-UHFFFAOYSA-N	402.523	5.577	30	3	HKEF	
C=C1/C(=C\C=C2/CC[C@@H](CCCCCC(C)(C)O)[C@]3(C)CCC[C@@H]23)C[C@@H](O)C[C@@H]1O	13682485	MUAXAKLGJBYPBY-LCAPDQRWSA-N	416.646	5.849	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	28257207	RVNDPBRBSHYELR-MPYVGDORSA-N	420.549	5.506	30	1	HKEF	
CN(C)Cc1cccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)c1	29046440	FUOBGQKXJPZPSV-UHFFFAOYSA-N	423.545	6.121	30	1	HKEF	
CCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	32790402	DWSFAVOTORHAAL-JOCHJYFZSA-O	414.651	5.951	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)O1	40164579	BAAJXXGEGGUMMX-HXUWFJFHSA-N	420.527	6.307	30	1	HKEF	endogenous,in-man
COc1cc(/C=C/C(=O)c2sc(Nc3ccccc3)nc2C)cc(OC)c1OC	64527020	HOMNRDKFFJHRON-ZHACJKMWSA-N	410.495	5.117	30	1	HKEF	
CON=C1[C@@H]2CC(C)C[C@@H]1[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	102021687	AGBZRKHLYUXLNW-AWSWRJTOSA-N	403.353	6.044	30	1	HKEF	
O=C(OC/C(=C\c1ccc(Cl)cc1Cl)C(=O)c1ccccc1)c1ccccc1	103275482	ZSBLQDBCGXBXMC-CPNJWEJPSA-N	411.284	6.117	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC	136773005	LWQCUHJKWNBDGI-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)C(=O)O	137027155	MMLRYQXCAKDHJW-FWXQPYBBSA-N	424.581	6.611	30	1	HKEF	
CC(=O)CCCCC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@@]2(C)CCCC(C)(C)[C@@H]2C1=O	238782047	JHGIEZQSVFKEJE-AZGAKELHSA-N	412.570	5.825	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccc(Cl)c(C(F)(F)F)c1	299848274	WIAIUNNGCXSVBN-JUYAQVABSA-N	423.862	5.552	30	1	HKEF	
FC(F)(F)Oc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1	586908388	AJZQKCBNLNDZFO-FQEVSTJZSA-N	410.436	5.111	30	1	HKEF	
C[C@@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130545	VBVBTUAFJSYOTK-BYPYZUCNSA-N	415.700	5.311	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328183	BGWDWADWZJIACF-RKPBBICVSA-N	419.427	5.475	30	1	HKEF	
N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3cccc([N+](=O)[O-])c23)cc1	587645629	ABPCZFOATHVBKB-UHFFFAOYSA-N	407.351	6.301	30	1	HKEF	
CCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1C#Cc1cc(Cl)ccc1OC	587914073	VWERFQRSDDSOCZ-YRNVUSSQSA-N	408.803	5.344	30	1	HKEF	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1	653705290	FHUSGVZMAOKKBF-CVKSISIWSA-N	417.896	5.752	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O	13896204	IMVVTJRFNWPNCQ-GAJHUEQPSA-N	408.494	5.601	30	1	HKEF	biogenic
CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1	28825144	YKCOYIKIANOWTN-UHFFFAOYSA-N	412.574	5.096	30	1	HKEF	in-vitro
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(SC)cc1	29546510	TXRBYPWLXKSJKD-SFHVURJKSA-N	414.625	5.331	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN[C@H]1CCc2c(O)cccc2C1	42923400	WVKCBYVCTADZIQ-SANMLTNESA-N	415.706	8.101	30	1	HKEF	
Cc1ccc(SC2=C3CC[C@@H]4[C@H]5CCC(=O)[C@]5(C)CC[C@H]4[C@@]3(C)CCC2=O)cc1	58522855	JLEXTQOAGDZHGF-OZHGKRNBSA-N	408.607	6.516	30	1	HKEF	
Clc1cccc(Cl)c1COc1ccccc1/C=N/O[C@H]1CN2CCC1CC2	95592229	MEHHKNPZDDGADU-BZLIYVJTSA-N	405.325	5.017	30	1	HKEF	
Clc1ccc(-c2ccc(C#Cc3ccc(NCCN4CCCC4)cc3)nc2)cc1	118637677	PUUSAFFMWKKHNK-UHFFFAOYSA-N	401.941	5.310	30	1	HKEF	
CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C#N)c(F)c4)ncc3o2)CC1	204937541	LKBDMUGXNCTALI-UHFFFAOYSA-N	421.472	5.620	30	1	HKEF	
N#Cc1ccc2c(C(=O)c3cc(-c4ccc(Cl)cc4)oc3C(F)(F)F)coc2c1	587278553	QJBZVOAGMAXDCP-UHFFFAOYSA-N	415.754	6.468	30	1	HKEF	
C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587548854	YESANHPLGUYXAM-NZQKXSOJSA-N	408.837	5.313	30	1	HKEF	
Cc1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c(C(F)(F)F)o1	587622948	VEYFDOHETHUEAL-UHFFFAOYSA-N	409.165	5.266	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)c2ccccc12	587896755	YIEDAGUMXBBGQS-UHFFFAOYSA-N	400.280	5.191	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OCc1ccccc1	587899430	CYJTYNYWBGSLAM-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
C[C@@]1(c2ccc(O)c3ncccc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963192918	QUEWGCIKGLAUDM-SQHAQQRYSA-N	405.501	5.327	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@H]2CC=C(C(C)=O)C[C@@]12C	2356330922	CQHNAARWYPDXEO-VDQYPNRPSA-N	414.630	6.502	30	1	HKEF	
C=C[C@H](C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356761932	NIWINMARCLDUPJ-DCLREGFHSA-N	412.702	7.801	30	1	HKEF	
C[C@@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2cc(Cl)ccc2Cl)CC(C)(C)C1	72141252	BITWJWVGLSZDIK-HIFRSBDPSA-N	422.356	6.121	30	1	HKEF	
Cc1ccc(/N=C2/N=N[C@]3(CCCCCCCCCCC(=O)NCCC3)S2)cc1	103214008	SBIVIJAGTRTIAS-KJHJVXMBSA-N	414.619	6.689	30	1	HKEF	
CCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@@H](C)CCCC	169622719	HNCDSCRIMDABKU-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCCCCCC[C@@]1(c2ccccc2)NCCc2c(C(=O)O)cccc21	963118187	ANCKZLWBROKRGD-NDEPHWFRSA-N	421.625	7.085	30	1	HKEF	
C=C(C=C[C@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356446572	NNNKVIHXBGJMHK-PFRMFJMQSA-N	408.670	7.929	30	1	HKEF	
C=C(C)[C@H](O)CCC(C)=CCc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356497451	NYGYGFOLOACYGB-HSZRJFAPSA-N	422.521	5.209	30	1	HKEF	
C=C(C)[C@@H]1CCC2=C1[C@@H]1CC[C@@H]3[C@](C)(CC[C@]4(C)C(C)(C)CC[C@]34C)[C@]13C[C@H]2OC3=O	2356586214	PUTPRDKAFYOJSP-PZPMKCBBSA-N	422.653	7.244	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@@H](C=O)[C@H]1CC3	2356732314	MHYWFGFPMGLYBL-QOSLDGIASA-N	414.674	6.958	30	1	HKEF	
CCC1=Nc2cc(/C(O)=N/Cc3cccs3)ccc2Sc2ccc(Cl)cc21	4929896	CZCMSQVGMYHVHV-UHFFFAOYSA-N	412.967	6.902	30	1	HKEF	
N#CC(CCCN1CCC(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1	13475723	SMPJXLOBQLJHRN-UHFFFAOYSA-N	408.589	6.231	30	1	HKEF	
CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](C)C(=O)NCCF	36294920	GHGKPXOUKZEHPZ-TZNCPYHESA-N	405.642	7.634	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)O1	40164583	AXUULXHJKNFQON-WHXUGTBJSA-N	418.511	6.083	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1	42963741	JCAMTMPXIAIKJY-UHFFFAOYSA-N	406.743	7.569	30	1	HKEF	
Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	43077195	VDBGEUWGVDZUOW-SHRQFBHGSA-N	412.577	6.534	30	1	HKEF	
COc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(OC)cc3)N2)cc1	43120660	PSECTNAHFWAORJ-UIOOFZCWSA-N	416.521	5.442	30	1	HKEF	
CCCCCCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1	43617341	PADPQCRWLOQPGY-UHFFFAOYSA-N	424.673	8.120	30	1	HKEF	
C=CCn1c(C)nc2ccc(Nc3nc(Nc4ccc(F)cc4)nc4ccccc34)cc21	103260276	NVBPDZFQQPGTRB-UHFFFAOYSA-N	424.483	6.100	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1	103520623	JPQXFDYXGUGKDR-BNMYHWGKSA-N	416.521	5.128	30	1	HKEF	
COc1ccc2[nH]c(-c3ccc4ccccc4c3)c([C@@H](C(=O)NO)c3ccccc3)c2c1	299864695	RWXUOJAPEQFEEH-DEOSSOPVSA-N	422.484	5.634	30	1	HKEF	
CCn1c(-c2ccccc2)c(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c2ccccc21	587647858	RQPQLWJBCKGWOD-UHFFFAOYSA-N	406.445	6.256	30	1	HKEF	
N#Cc1cccc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c12	587784112	LOMHJLNPNFTCCD-UHFFFAOYSA-N	415.496	6.271	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccccc2c1Cl	587879491	QYHQXJIXULEJDI-UHFFFAOYSA-N	402.708	5.510	30	1	HKEF	
CCCCc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1	587886561	LLWGZVLLLHJCGQ-UHFFFAOYSA-N	415.320	5.188	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)cc1	587906390	DESCCUSMSILQJF-UHFFFAOYSA-N	407.809	5.022	30	1	HKEF	
N#Cc1cc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2cc1C(F)(F)F	587950098	PJCTVYNJUKSUIN-KHPPLWFESA-N	405.379	6.416	30	1	HKEF	
CC(C)=CCc1c(O)c(C(=O)C=Cc2ccc(O)cc2O)cc2c1OC(C)(C)C=C2	2356403907	XTHINBCPCUAECJ-UHFFFAOYSA-N	406.478	5.392	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@@]2(C)[C@H]1CCC(=C)[C@H]2Cc1cc(C(=O)O)ccc1O	2356638895	VTVMRXMYDVQASV-YLXXEMJTSA-N	410.598	7.158	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CCC5=C(C(=O)CCC5(C)C)[C@]4(C)CC[C@]3(C)[C@@H]2C1	2356766312	WBPZBQQWODTWOX-KZQBQPBMSA-N	424.713	8.521	30	1	HKEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3c(Cl)cccc32)=C(O)C1	828108	WDAKIPPAXOYKBM-GOSISDBHSA-N	400.902	5.660	30	1	HKEF	
N#Cc1cccc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	27547774	UTAKSYGAZXEURO-WUFINQPMSA-N	408.545	5.370	30	1	HKEF	
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCO	36242709	KMKKLXMLBOQSCV-UHFFFAOYSA-N	417.678	6.534	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12	95626239	FCKJYANJHNLEEP-OJLLSHETSA-N	416.646	5.705	30	1	HKEF	in-man
CCCCCC[C@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	101353421	KIFOOZXIDKFEPQ-UZZOCAPVSA-N	416.602	5.242	30	1	HKEF	
CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@]3(O)CCC(=O)O)[C@@H]12	256979582	DNHCHRGCTVRAFT-MMYIODQTSA-N	402.575	5.140	30	1	HKEF	
CC1=C2C[C@@]34C[N@]5C[C@]56CCC[C@@H]6CC#CC[C@@]3(C)[C@@]2(CC1)[C@@H](C)CC41CCCC1	2356365016	DBNBNXKAZUWOBU-VGLWMXNVSA-N	403.654	6.731	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O	2356426725	HSRKDEUTHACTMM-YKLSBZSYSA-N	424.625	5.833	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@@H]2[C@@H]1C=CC=CC=CC(=O)O	2356673779	UMJNSMGAKMOMGN-JOQURMOASA-N	412.570	5.223	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCC(=O)c1ccc(CO)[nH]1	2356806731	VXPOOGVPTHLOOE-UHFFFAOYSA-N	403.651	7.898	30	1	HKEF	
C=C(CC[C@H](C)C1=CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	2356812619	BKMNJXNCYIPXLH-VXBCTKMVSA-N	410.686	7.721	30	1	HKEF	
CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)C(O)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356814917	CMLZDKDAKFTMCR-TYCSKGGISA-N	424.669	7.815	30	1	HKEF	
Cn1cc(C(CCCCCC(=O)NO)c2cn(C)c3ccccc23)c2ccccc21	43020968	OXNLNDKDWHACQR-UHFFFAOYSA-N	403.526	5.258	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCCO)cc1	43705814	KVZHCDUVRSCZFO-UHFFFAOYSA-N	419.650	7.119	30	1	HKEF	
Cc1ccc(S/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1	64527844	QBQCHLWAHQLKRS-OEAKJJBVSA-N	403.934	7.146	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H]1C/C1=C\CC/C=C\CCCC(=O)O	85896985	PLUYRZCFIFXPDL-ZTJBAIDESA-N	404.679	9.005	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(C)cc3C)cc2)c(O)c1	96913642	FARNFWLWJNOABA-NTUHNPAUSA-N	401.462	5.166	30	1	HKEF	
N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1	101182488	UKWSMBRBDLPKHS-OYRHEFFESA-N	423.564	5.369	30	1	HKEF	
Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1	118638269	HBNZXERBOWDACF-UHFFFAOYSA-N	402.925	5.276	30	1	HKEF	
C=C1CCC=C(C)CCC2=C(C)C(=O)O[C@H]2C=C(C)CC[C@@H]1OC(=O)NCCCC	299811196	NFTZGUMCDSVLSN-GOTSBHOMSA-N	415.574	5.926	30	1	HKEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C)cc(Cl)cc12	587624959	XEEHJBQADUXVQA-UHFFFAOYSA-N	405.697	5.596	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)cc1	587885669	BAZJUBNRGJJPMI-UHFFFAOYSA-N	424.327	5.283	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(-c3ccccc3O)n[nH]2)cc1	587906920	ZGSDAVKYZMRYBM-UHFFFAOYSA-N	400.865	5.511	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1C(F)(F)F	963204497	MAWIGJMJOGDMOL-GOTSBHOMSA-N	410.414	6.057	30	1	HKEF	
CCC[C@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12	1911585009	DZTJDDULZYIVGC-LTSQYKSLSA-N	401.635	5.697	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)OC	2356680362	FVEKOPZXGWDAEL-QORCZRPOSA-N	412.699	7.690	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C=CC(=O)O	2356734066	PAZTXOBRMGJBBL-SFTZYOPASA-N	400.515	5.262	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@@]21C	2356851688	QIPMNTFZFUFTDE-NACWMAHOSA-N	416.646	5.635	30	1	HKEF	
C=CCO[C@H](Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)C(=O)O	27300330	CKLUZKYPHTWVOU-HSZRJFAPSA-N	417.461	5.185	30	1	HKEF	
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCC1(S)CCCCC1	27320336	YRZYDZRCMBYUDD-UHFFFAOYSA-N	424.393	6.455	30	1	HKEF	
CCCCCCCCn1cc(CN2CCCCC2)c2cc(-c3cccc(C)c3)ccc21	64539953	FGULRJPZHAIRPU-UHFFFAOYSA-N	416.653	7.963	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(C)cc(C)c2)cc1C	72183705	YDINDNNRPBFMMP-UHFFFAOYSA-N	421.566	5.755	30	1	HKEF	
COc1oc2cccc(C)c2c(=O)c1[C@@H]1OC(C(=O)CC(C)C)=C(C)[C@H]2CC[C@H](C)[C@H]21	238759971	WBPWUISPBMHPLX-BWIYXDQASA-N	424.537	5.733	30	1	HKEF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1snc(SC)c1C#N	587861760	UXUMBEUBRXEQDD-UHFFFAOYSA-N	411.339	5.295	30	1	HKEF	
COc1cc(C#N)c(OC)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	587940503	JRHNEGFJZDLNKO-UHFFFAOYSA-N	400.476	5.633	30	1	HKEF	
C[C@@]12CC[C@H]3[C@@H](C(CCc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	1857560096	KASRJGUVAWHBSO-MESUCIAJSA-N	403.566	5.449	30	1	HKEF	
Cn1c(-c2nc3n(n2)CCC[C@@H]3c2ccccc2C(F)(F)F)cc2cc(C#N)ccc21	1857587236	OGHNPBANPCEKIO-QGZVFWFLSA-N	421.426	5.253	30	1	HKEF	
CC(C)[C@@](C)(O)C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356324925	VCRVBLLMTMHOEY-FCGNNUITSA-N	408.626	6.574	30	1	HKEF	
CCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1	43705872	FRUOAAOGFLFXMB-UHFFFAOYSA-N	403.651	8.147	30	1	HKEF	
CCCCCCC/C=N/Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	58487520	ZXEBRBCRDRPSDE-KBKYJPHKSA-N	405.386	7.031	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1c(NCC[N+](C)(C)C)c(=O)c1=O	103244128	QBUFFDFYLMAUPT-UHFFFAOYSA-O	422.678	5.294	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1cccs1	200843981	RYNPQRDNUIKWOF-UHFFFAOYSA-N	400.459	5.355	30	1	HKEF	
N#Cc1ccc2[nH]cc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1	299824000	ACPPJGRSUJKYNV-UHFFFAOYSA-N	406.876	6.226	30	1	HKEF	
N#Cc1ccc2c(C(=O)c3cc(Br)cc(Br)c3)coc2c1	587279467	VNNFPADXHCTKSU-UHFFFAOYSA-N	405.045	5.060	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)cc2F)N1	587724464	IDLQTVRURJHFPQ-MGNBDDOMSA-N	411.677	5.072	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	587912550	KJYJTIAOMQSECC-UHFFFAOYSA-N	422.752	5.255	30	1	HKEF	
CCCCCCCCOc1cc2[nH]c(/C=C/C=C\C(=O)O)nc2cc1Br	587964860	DJDIXXPQVGQQRR-WAKDDQPJSA-N	421.335	5.719	30	1	HKEF	
C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cccc(Cl)c2)n1	1857546511	IJWHZKLCCGLAPK-UHFFFAOYSA-N	400.941	5.002	30	1	HKEF	
C[C@@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356494043	PZPJYOXULJMQBE-ZFMCYLAVSA-N	412.614	5.968	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C(=O)O3)C(C)C	2356515617	UPMCJHRCQLXGPP-CGQSVGMGSA-N	414.630	6.419	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)OC)[C@@H](OC(=O)C(C)=CC)CC[C@]4(C)[C@H]2CC[C@H]1C3	2356680054	SEMFQYKCRSWLHK-NXRDBXBCSA-N	414.586	5.616	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/C(=O)C1)N(CCc1ccccc1)C3=O)C2(C)C	13385167	PHUAYLJMFGOQPC-CIQIACKXSA-N	417.593	5.818	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	40424125	NHXFTAGREZWYPK-OAJQMFOOSA-N	424.713	7.945	30	1	HKEF	
Cc1cc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2ccc(C)c(C)c2)cc1C	71319252	OUAFVVCZFQLULO-UHFFFAOYSA-N	422.616	5.159	30	1	HKEF	
CC(C)CC[C@H]1O[C@@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]3[C@@H]1C	95595961	WWYHRXFSXFZAEV-ZCOWVGFASA-N	412.614	5.680	30	1	HKEF	
C[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	96906562	FEXMHMRSMKNKLG-DOSUFJLTSA-N	414.505	6.012	30	1	HKEF	
Cc1ccc2[nH]c3c(c2c1)CC/C(=C\c1cc2c(ccc4ccccc42)nc1Cl)C3=O	103299640	MIFXDPVZHHBTFM-GHRIWEEISA-N	422.915	7.044	30	1	HKEF	
C/C=C(\C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(C)C=C2	137587606	FJRAMOHKDFZZBL-LHHJGKSTSA-N	402.446	5.499	30	1	HKEF	
C=CCCC/C=C(/C)[C@@H](OCc1ccc(OC)cc1)[C@@H](CC/C=C(/C)C(N)=O)OC	169356282	YWGOIDINQSMEMC-RQISGNCNSA-N	415.574	5.110	30	1	HKEF	
CCOc1ccc2nc(/N=C(/CC(=O)c3ccc(OC)cc3)SC)sc2c1	169729456	OWAOYSJGUNALKR-QOCHGBHMSA-N	400.525	5.370	30	1	HKEF	
CCCCCC/C=C/CCCCCCCC/C=C\CCCCCCCC(=O)OC	238761198	YUWANOAKLVPZPZ-GCVPIFLPSA-N	406.695	9.094	30	1	HKEF	
Cc1ccc([C@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1	299863499	PFRNSGMJTJTULL-DEOSSOPVSA-N	406.485	5.934	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(c1ccc(C#N)cc1)CC2=O	587466219	JMNYQKCLQSDGQX-VWLOTQADSA-N	401.437	5.264	30	1	HKEF	
N#CC[C@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567534	DFOMKVXEGUEIPJ-JYFHCDHNSA-N	411.457	5.042	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)c(-c3ccc(C#N)cc3)c2c1	587640354	CKYFKYFRASCVTP-MRXNPFEDSA-N	418.462	7.906	30	1	HKEF	
CCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O	1857652911	LLTCFSOJVQWMGW-UHFFFAOYSA-N	410.627	6.901	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O	2356800883	RFBJODRPWDQHGR-OKLLSMCGSA-N	424.713	8.111	30	1	HKEF	
CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C	28569447	ULQSMFYTTHJVOB-UHFFFAOYSA-N	410.477	5.026	30	1	HKEF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc(C)cc(C)c1C#N)C(F)(F)F	28862558	QEMGULFBAZGYKI-QFIPXVFZSA-N	423.450	5.527	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1	44221473	UAFRNLHPKTXIOW-DGWZTRNLSA-N	418.618	6.168	30	1	HKEF	biogenic
CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1	45202482	VBWBPSVGHFGWHP-UHFFFAOYSA-N	407.499	5.456	30	1	HKEF	
CC(C)(C)CC(NC(=O)Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	68574986	YEIFZHLCVGPKMQ-UHFFFAOYSA-N	410.280	5.525	30	1	HKEF	biogenic
Cc1ccc(/C(=N/O)NCc2ccco2)c(Oc2ccc(Cl)cc2-c2ccno2)n1	72184101	ZMMZXINOHDWPHU-UHFFFAOYSA-N	424.844	5.009	30	1	HKEF	
CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](c2ccccc2)C2CCCC2)=C(O)O1	100785451	QKVWTWLJNKCOBQ-LSYYVWMOSA-N	418.577	6.891	30	1	HKEF	
Cc1cc(C2=NNC(=O)C[C@@H]2C)ccc1/N=C1\CCCC(O)=C1Cc1ccccc1	100910353	FGQFOOWYVIPTEH-KQMYFLNBSA-N	401.510	5.166	30	1	HKEF	
CCCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O	103204854	VPTLOSMEIJPNML-QFIPXVFZSA-N	414.498	5.552	30	1	HKEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F	103999100	VABPAGUDIDWCIP-PMIVHWTLSA-N	423.431	5.093	30	1	HKEF	
C[C@]1(c2ccc(C#N)cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325905	HMEFSVQBJMREIJ-JTHBVZDNSA-N	407.828	5.331	30	1	HKEF	
CC(C)OC(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625287	AIJRDOWHIWQINS-UHFFFAOYSA-N	407.232	5.790	30	1	HKEF	
CCCCCCC=CCCC[C@H](CNC)C[C@H](CCc1ccccc1)CC(=O)O	2356360643	KPZHKUISZVYTHC-DQEYMECFSA-N	401.635	6.633	30	1	HKEF	
CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356438756	RAICOBWSGUCLRY-WXQXUTJLSA-N	416.646	5.491	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O	2356667757	PQYMEPFNTXBFEQ-KSFYIVLOSA-N	424.493	5.535	30	1	HKEF	
CCCCCCCCCCCCCCCCCCNc1[nH]c(=O)n(C)c(=O)c1N	43676582	QGVUFCVNDRHXTJ-UHFFFAOYSA-N	408.631	5.329	30	1	HKEF	
CCCCCCCCCCCCCCCCn1nnc2c1C(=O)c1ccccc1C2=O	66252296	CBSDNEZFYOHXIZ-UHFFFAOYSA-N	423.601	6.535	30	1	HKEF	
O=C(Nc1ccccc1C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574762	GKRJRJFMJQVBQU-UHFFFAOYSA-N	407.154	5.317	30	1	HKEF	biogenic
CC1=NC2=C(C(=O)CCC2)[C@H](c2ccccc2C(F)(F)F)/C1=C(\O)OCC(C)C	104005559	DXMIXPDOKZBGAL-AZZGVMCLSA-N	407.432	5.713	30	1	HKEF	
CON=C(c1ccc(Cl)cc1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1	472820241	HKQKEGJJVHJYLG-UHFFFAOYSA-N	419.830	6.337	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(Br)c2[nH]1	587089731	GYNOUCWZCPZTLK-UHFFFAOYSA-N	415.053	5.250	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(O)cc2[nH]1	587964582	DIRXXLUIBHSRGW-WTTDYEJESA-N	408.586	6.205	30	1	HKEF	
Cc1cc(C)cc([C@]2(C3CCC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963197052	XUSARIOGPUTGCF-FQLXRVMXSA-N	406.573	6.470	30	1	HKEF	
Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccc(Cl)c4)cs3)ccc21	1857605707	IAJJCCDCNFPYCB-DHRITJCHSA-N	416.937	6.554	30	1	HKEF	
C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C[C@H]1O	2356329857	ABRWCGWMRMPLID-VUPFUJDGSA-N	400.691	7.635	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H](NC)C1	2356364178	UXTJCEHLGPWUQL-ZTIYTSHVSA-N	412.662	5.096	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356444056	IQZKNNPWHIEUGO-OOZFBWTNSA-N	412.614	6.438	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)C=C(C)C(=O)OC	2356562538	VOFOBCHAHRPERJ-IZZNHLLZSA-N	422.738	9.420	30	1	HKEF	
CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1	1644634	CLEASTWYNXZUOL-UHFFFAOYSA-N	403.544	5.249	30	1	HKEF	
Cc1[nH]c2ccc(Cl)cc2c1-c1nc(/N=C(\N)NCc2ccccc2)sc1C	27634000	ZTPIBPXOORBOJP-UHFFFAOYSA-N	409.946	5.298	30	1	HKEF	
CCCCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1	27713458	BIEWIPIHZGCURV-UHFFFAOYSA-N	423.597	5.361	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3ccc(C(=O)O)cc32)cc1	36310637	YRYOEVQZRFTJRH-UHFFFAOYSA-N	421.537	5.891	30	1	HKEF	
CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1	45195182	MYSKEIJZQHLJAM-UHFFFAOYSA-N	423.498	5.075	30	1	HKEF	
Clc1ccc(C(=NNc2ccc(Br)cc2)c2ccc(Cl)cc2)cc1	68582165	PRHSGCRABSDDRW-UHFFFAOYSA-N	420.137	6.620	30	1	HKEF	biogenic
CCCCCCCCCCC(=O)OCC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CCC1	103206617	JQHIJVAOMQGZJA-UKILVPOCSA-N	416.558	6.438	30	1	HKEF	
CCCCCCCCCCCCCNC(=O)c1ccc2c(c1)Nc1ccccc1C2	169325689	RWEHLRQNOXDSPC-UHFFFAOYSA-N	406.614	7.375	30	1	HKEF	
CCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1	204757877	BRXHKUKMMZTVRE-QHCPKHFHSA-N	424.504	5.810	30	1	HKEF	
CCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(O)c1	238731453	XMHXYEHEFCWYMP-ZZEZOPTASA-N	418.618	7.526	30	1	HKEF	
Brc1ccc(-c2nc3sc(-c4ccccc4)nn3c2/C=N/C2CC2)cc1	299866319	VRIOCNWAKARXFT-WSDLNYQXSA-N	423.339	5.469	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587702334	YNVFWGQJMQRWHO-WLRWDXFRSA-N	410.714	5.430	30	1	HKEF	
C=Cn1cc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21	653895795	VEYVJQBFOXRQHZ-XNTDXEJSSA-N	407.466	5.062	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@@H]3[C@@]2(C)CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1=O	2356577648	LHXQBDMMENBRBK-KEVCAHIDSA-N	408.582	5.629	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O	2356635692	GROJFWPWXYEXGV-FWSBPEJGSA-N	414.674	6.670	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@@H]3CC[C@H]12	2356711916	FWIXCTBWSREQHZ-XRAKYOKZSA-N	412.702	7.635	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC(C)=CCn1c[n+](C)c2ncnc(N)c21	2356850287	PPCBHTAMQFLZHZ-JOCHJYFZSA-N	422.641	5.674	30	1	HKEF	
C=CCn1c(O)c(/N=N\C(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21	6793874	ZSPUQPPQMZAQDJ-FCQUAONHSA-N	400.891	5.676	30	1	HKEF	
C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1	13862298	DZIVFTSZIVQCKX-PXDATVDWSA-N	405.586	5.203	30	1	HKEF	
CCCCCC[C@](C=O)(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC	29483769	MLTDUHSWTZFCMQ-VWLOTQADSA-N	406.607	6.628	30	1	HKEF	
CCCCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1	34800509	UJBGCVAQDSYQPK-AOLPSBPOSA-N	424.622	5.593	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c2ccccc12	44181642	YAEDLMHXWLHZAM-UHFFFAOYSA-N	411.630	8.431	30	1	HKEF	
CC(C)=CC[C@]12C[C@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378445	OIQBFSJIAYCREW-QJMRKGMQSA-N	416.558	5.216	30	1	HKEF	endogenous,in-man
CCCCCCCc1ccc(C(=O)NCC(=O)N[C@@H]2CCCc3ccccc32)cc1	136823687	ZZSRKSMPHPUYRC-XMMPIXPASA-N	406.570	5.123	30	1	HKEF	
COc1cc2cncc(Cc3ccc4oc(-c5ccc(C#N)cc5)nc4c3)c2cc1OC	148608422	CIRGACJAYILIAN-UHFFFAOYSA-N	421.456	5.523	30	1	HKEF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	238756009	KPJHPDBIDIPMHT-MOOQTFIASA-N	424.669	7.188	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1c(-c3ccccc3)n(C)c3ccccc13)O2	587392142	WVZBRJVBPBFABP-MHZLTWQESA-N	421.500	5.510	30	1	HKEF	
Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-n2ccnc2)cc1	587626874	XUSMARVGLSEPDH-UHFFFAOYSA-N	413.296	6.197	30	1	HKEF	
CCC(C)(C)[C@@]1(c2ccc(C)cc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963183815	BTJSOBLNXHZNKI-PQHLKRTFSA-N	422.616	7.106	30	1	HKEF	
C=CCCCC=C(C)[C@H](OCc1ccc(OC)cc1)[C@@H](CCC=C(C)C(N)=O)OC	1857623239	YWGOIDINQSMEMC-RPWUZVMVSA-N	415.574	5.110	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CC[C@H]1C(=C)CC[C@@H](C)C1(C)C	2356691985	DSWRUSAKEUNSOS-BIFMMMRSSA-N	424.757	10.253	30	1	HKEF	
C/C=C(\C)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	14454970	HBWJZSWEQJLURT-QIGLBIQCSA-N	410.510	5.530	30	1	HKEF	biogenic,in-vitro
C[C@H]([C@@H](c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C	28127326	MUCJLTBRRVGZER-BCHFMIIMSA-N	410.521	5.026	30	1	HKEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)C(=O)C1	40395162	YWLJKNUTYRWROG-LJQANCHMSA-N	400.902	5.034	30	1	HKEF	
CCCCC1(NC(=O)[C@@H](CC(C)C)Nc2ccc(C#N)c3ccccc23)CCCCC1	45339067	KYJOLURRFAMUGC-RUZDIDTESA-N	419.613	6.547	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)(c1cccc(Cl)c1)CC2=O	587461978	MBUUPXPMOPXPOT-VWLOTQADSA-N	417.892	5.779	30	1	HKEF	
CCCCCCCCCCCc1[nH]c2cccc(F)c2c1C(=O)N[C@H]1CCOC1=O	587635966	VGEJMACNUVQKJE-FQEVSTJZSA-N	416.537	5.426	30	1	HKEF	
CC(C)=CCCC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O	2356622573	IKPZDNBDQHJHQW-VWLOTQADSA-N	410.598	6.518	30	1	HKEF	
CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc21	13672812	ZUFOUOSXCFGRDF-HXUWFJFHSA-N	407.517	5.381	30	1	HKEF	
N#CCOc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1	13834183	ZNNGRBBZDQQNRR-UHFFFAOYSA-N	419.440	6.233	30	1	HKEF	
C=C1CC/C=C(/C)CC[C@@H]2C([C@@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	14885418	TVJNNVZCBNICJU-NKOJDQQNSA-N	402.531	5.387	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)NCCc2cccc(Cl)c2)c1	27721820	ZOSJWFZDKOKTHM-HXUWFJFHSA-N	403.953	5.512	30	1	HKEF	
O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3ccc(-c4ccccc4)cc3)cc2)S1	29546827	GVNGIEKYMGLXLD-WIJYMUHASA-N	413.498	5.144	30	1	HKEF	
C[C@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C	40874254	MBWGRAHRCWMYAX-SVRPQWSVSA-N	424.713	8.233	30	1	HKEF	biogenic,in-vitro
CCOc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1OC	82230180	JOCQWVVSFAAVJW-IBGZPJMESA-N	401.890	5.289	30	1	HKEF	
CCOC(=O)N[C@@H]1CCc2ccc(C#N)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1	88260547	OAERTTLQWFCLCB-YLJYHZDGSA-N	403.309	5.252	30	1	HKEF	
CO/N=C1/C=C2CC[C@H]3[C@@H]4CC=C(n5cnc6ccccc65)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	96928436	XNIJZQMGGVARSK-JGFCEHDISA-N	415.581	6.452	30	1	HKEF	
CCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@@H](C)CCCC	169622720	HNCDSCRIMDABKU-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
CC(C)=CCC/C(C)=C\Cc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)c(O)c1O	238786351	YEWMEINFMUQGOX-DFYLJHPSSA-N	406.478	5.655	30	1	HKEF	
N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(C4(F)CCNCC4)cc3)o2)cc1	299826770	SLXIIOZKZIKSPV-UHFFFAOYSA-N	412.468	5.219	30	1	HKEF	
CCCCCCCCCCN1C=C/C(=C/C=C2\C=Nc3ccccc32)c2ccccc21	367722000	AVTCVELATAALLZ-ZFQRDYFNSA-N	410.605	8.344	30	1	HKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)CC(=O)c5ccc6c(c5O4)CCCC6)[C@@H]3C[C@H]12	587535564	LHDXLJRTCAVXNX-KTPQZTPXSA-N	420.549	5.213	30	1	HKEF	
N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3ccc(F)c(Cl)c23)cc1	587629893	MPIIHJBNISVJKZ-UHFFFAOYSA-N	414.789	7.185	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c2ccccc2c(-c2ccccc2)c2ccccc12	587910277	SQYFULKYAAMTNF-UHFFFAOYSA-N	418.923	7.722	30	1	HKEF	
N#CCC[C@]1(c2ccccc2Br)NCCc2c(Cl)cc(Cl)cc21	963115779	ATPGUTUQLCIHFK-GOSISDBHSA-N	410.142	5.449	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc2nccc(Cl)c2c1	963199356	YCEJHRCCASGUMF-FTJBHMTQSA-N	409.920	6.101	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2356656938	PJZZEKPPHYYODO-QVKFZJNVSA-N	410.466	5.232	30	1	HKEF	
O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1cccc2ccccc12	26467185	UAHDGOJUTHMOTA-NUOQETRUSA-N	405.497	5.550	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CC[C@@]2(C)[C@@H](CC[C@H]2[C@H](C)CCCC(C)(C)O)C1	34323390	DKOMOBACZVWHBL-FHINZGGLSA-N	400.647	6.734	30	1	HKEF	in-vitro
CCCCCCCCCCCCC/C=C1/C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O	49771882	SPLMSNSSRCNMHG-WUOJVWERSA-N	424.622	5.881	30	1	HKEF	
CCN(CC)c1ccc(/C=C2\S/C(=N/c3nc4ccc(C)cc4s3)NC2=O)cc1	64447461	HMNBJTQBUBAATP-UYRXBGFRSA-N	422.579	5.343	30	1	HKEF	
C=C(C)CN(CC)c1nc(NCC2CCCCC2)nc(Oc2ccc(OC)cc2)n1	82066425	QTUSUDKOWPSFLT-UHFFFAOYSA-N	411.550	5.067	30	1	HKEF	
CC(C)c1ccc([C@@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(F)cc4)c3S2)cc1	95604795	YKKGJZHUXNJLNL-QFIPXVFZSA-N	413.521	6.331	30	1	HKEF	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C	255241427	MZABHCYOQSJVHW-OWNWSOAMSA-N	424.713	8.233	30	1	HKEF	
CC(C)n1c(-c2nc3cc(C#N)ccc3[nH]2)cc(Br)c1Br	587004995	IEDUGQBIVFXQGM-UHFFFAOYSA-N	408.097	5.009	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)c(NC(=O)OC(C)(C)C)cc1Cl	587901287	YQOXKSOKKUSARM-UHFFFAOYSA-N	422.308	5.241	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cccc(-c2cccc(C(=O)O)n2)c1	587936973	FHOXYVVDHZGTFD-UHFFFAOYSA-N	412.445	5.175	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(F)cc2[nH]1	587963294	SEESWESHZJFJJC-WTTDYEJESA-N	410.577	6.639	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C)c2[nH]1	587965790	XZBALRMMIJNOCO-RIVHDMPDSA-N	406.614	6.808	30	1	HKEF	
CC(C)(O)C#Cc1ccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963190952	GGMJCNSAWQFVTN-SVBPBHIXSA-N	406.529	5.021	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)C3=CC[C@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@@H]12	2356395471	PZLVBUOJKJVNND-BGWASDOTSA-N	406.522	5.008	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC)C4=C(CC[C@H](O)C4)[C@@H]3CC[C@]12C)C(C)C	2356405989	JYFFGOKGYAJZFI-BEOKTIIYSA-N	414.674	6.934	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	2356431931	KPHSEIXOJZXLJE-OUQGRERLSA-N	410.686	7.987	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@](C)(CCO)[C@H](C(C)C)CC[C@]43C)[C@@H]21	2356467103	CVKKPKCOUHNQJD-GUVZMPBZSA-N	400.691	7.492	30	1	HKEF	
C=C(CC)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356473843	SFQXJRUERXRORW-APBXKAPHSA-N	424.713	8.111	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@]1(C)C=Cc2c(cc(C=Cc3ccccc3)c(C(=O)O)c2O)O1	2356546798	QZXIGSCOPYCLDI-CPJSRVTESA-N	406.478	5.142	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1C(=O)C[C@H](c1ccccc1)O2	2356636998	DEQQOXLLFFKTOC-OAQYLSRUSA-N	406.522	5.783	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1C=CC=CC=CC(=O)O	2356673781	UMJNSMGAKMOMGN-URBVYSHLSA-N	412.570	5.223	30	1	HKEF	
O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=C2\CCCCC2=O)cc1	27312863	JFFGVEXEDUAXQE-ZUJOODJSSA-N	411.295	5.594	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	44093861	LQOYKQHSYJNBKA-NVPYSNMXSA-N	419.650	6.410	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(F)cc1	73310009	KDTYVBVBHHKSOY-DEZCMFKVSA-N	422.584	6.348	30	1	HKEF	
CCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21	84604110	LAHARSTXUBEZDH-BDXSIMOUSA-N	418.969	5.503	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2O)O1	95586020	KDNYGWUJTQOFDP-VMQHTIDMSA-N	419.477	6.107	30	1	HKEF	
CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2=CC1=O	95914198	YBMMGZNGDURMBM-VXLSRJMWSA-N	422.653	6.798	30	1	HKEF	biogenic,in-vitro
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1	103543434	VNSIDMBTTSISQK-PNNQIPOWSA-N	417.505	5.637	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118925642	OHVJEOXDVIFIPO-XCWPLTIGSA-N	413.646	7.037	30	1	HKEF	
C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](CCCCCCCC)[C@]4(C)CC[C@H]32)OC1=O	195287876	HGNUUNGSZFJGMX-HCULCELLSA-N	400.647	7.468	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)nc2c1	587069103	DSEYPTNKNJKNLR-RGEXLXHISA-N	418.327	6.915	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587771589	MOYZEQHUFRZYKQ-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
Cc1ccc(C)c(-c2n[nH]cc2[C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963192347	QTHSGKCMMAJAKB-XCZPVHLTSA-N	418.544	5.906	30	1	HKEF	
CCCCCCCCCCCCn1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1	1772613466	WVXKXEIBKMQEQA-UHFFFAOYSA-N	404.471	5.077	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@]3(C)CC[C@H]2C)C1=O	2356413727	JCVDOCLIEFORNI-SHOJRLCZSA-N	413.602	5.659	30	1	HKEF	
CCCCC=CCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(O)C1=O	2356610113	FHEJLVSXCHPHAN-UHFFFAOYSA-N	404.547	6.045	30	1	HKEF	
CC(C)C[C@H]1O[C@@H]1[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356645400	OTLGIMRBKLQCNY-SDLILUQASA-N	416.646	5.491	30	1	HKEF	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(C)C)CC[C@]4(C)[C@H]3CC[C@@]12C	2356736890	YDDVOKKQEBUWJE-YUYWUZKGSA-N	414.630	6.502	30	1	HKEF	
CCCC[C@@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1	13557761	XRTMVRBDRFPDIY-NWJFTTBMSA-N	406.482	5.522	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1c(O)cccc1O)CC2=O	15212492	FPUREMWTZVLZBZ-IVZQSRNASA-N	424.493	5.307	30	1	HKEF	biogenic
CCCCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)N[C@H](C)COC(C)=O	44404373	MILXVDLKZSMGBO-BKULYWANSA-N	411.627	5.693	30	1	HKEF	in-vivo
CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1Cl	49088179	DODIJOZGHSOFSJ-HQYQRZIKSA-N	407.322	5.584	30	1	HKEF	
CC(C)=CCCC1=C[C@@H](C/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C(C)C2=O)OC1=O	66076694	PRJQMQHHBMRRQA-LDIVQETISA-N	422.565	6.062	30	1	HKEF	
COc1ccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1	95593911	CQHSOJGYNKFETF-DEOSSOPVSA-N	402.471	5.420	30	1	HKEF	
Cc1ccc([C@H]2C3=C(N=C4Sc5ccccc5N42)C(=O)c2ccccc2C3=O)cc1	103238743	BKADEFBRDVWWCF-QFIPXVFZSA-N	408.482	5.351	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1	103543863	BZPCDVMKUPVZIT-DVSFFSCISA-N	413.514	5.101	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936843	NFRXSIOHGADFRG-ZKCZXSGOSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C=C(CC[C@@H](C)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	238734136	KMZZTLKNPDAWBH-AJKJBRKTSA-N	400.691	7.635	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(O)c1	238784239	MEEMXWYTNSSXLE-UHFFFAOYSA-N	418.706	9.381	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc3ccccc3s2)N1	587858076	OUZJDESTHCFBEY-YUNKPMOVSA-N	415.331	5.494	30	1	HKEF	
CC(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587881254	RKJJFWSMSVOJAM-UHFFFAOYSA-N	410.728	5.144	30	1	HKEF	
CCCCCCCC[C@]1(c2ccnc(Cl)c2)c2ccccc2C[C@@H](C)N1CCC	963225676	FTQAXDDQEPDRBB-RLWLMLJZSA-N	413.049	7.386	30	1	HKEF	
N#Cc1c(N2CCCCC2)c2ccc(N3CCCCC3)cc2n2c1nc1ccccc12	1772619663	YJXWNLJSGBKNQH-UHFFFAOYSA-N	409.537	5.493	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O	2356800882	RFBJODRPWDQHGR-JVOGOKIMSA-N	424.713	8.111	30	1	HKEF	
CCN(CC)CC#CCCC1(C(c2ccccc2)c2ccccc2)SCCCS1	13821791	RLHBOVNBLQCYIL-UHFFFAOYSA-N	423.691	6.510	30	1	HKEF	
CCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC	14294555	XDMWRCXTGNEYCP-RUZDIDTESA-N	411.630	6.588	30	1	HKEF	
COC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C(=N\O)c2ccc(C)cc2)c1C	28713209	RBPUPUYDXPCPCW-MOHJPFBDSA-N	414.914	5.775	30	1	HKEF	
C=C(C)CCC[C@]1(C)C2=CCC[C@](C)(C[C@H](O)C3=CC(=O)O[C@H]3O)[C@H]2CC[C@H]1C	28826860	DHXYKYMKHPSUTA-ZRTLTHJJSA-N	402.575	5.064	30	1	HKEF	
C=C1C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=O	32138307	AHUXFULECQULHT-PNRNOZNXSA-N	412.526	5.055	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1	38153844	DEMTVZYYAKQBJI-UHFFFAOYSA-N	406.699	6.658	30	1	HKEF	
CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc3c(c2)c2ccccc2n3C)n1C	72113670	VRZQLBFOOSDSBP-BUHFOSPRSA-N	405.929	5.957	30	1	HKEF	
Cc1ccc(/C(=N/O)NC2CCC(C)CC2)c(Oc2c(F)c(F)cc(F)c2F)n1	72180826	LBRFPKICLDFTBK-UHFFFAOYSA-N	411.399	5.043	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@H]3[C@@H]4C=CC(O)=C[C@@H]4CC34CCCC4)s2)s1	85592354	XRZSJKTVNHDKOE-ZDWFVDTJSA-N	420.599	6.855	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCC(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C	85997665	DMWCCLQMPJXMNZ-HXUWFJFHSA-N	400.515	5.559	30	1	HKEF	
COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=N\c2ccc(Cl)cc2)cc1	96907244	DSKXIAWCCMJHNA-WGARJPEWSA-N	422.315	6.605	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1	103873725	BZPWFERGVFNKOX-PQMNFKMDSA-N	410.333	5.190	30	1	HKEF	
CC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]12	253644188	HEXSDPGADCPCJN-MNZZUIMZSA-N	412.702	8.233	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NO)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21	299818035	ACBMPZRTBKJNKP-HKGZJRCASA-N	401.554	6.280	30	1	HKEF	
Cc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Br	586914065	UGRBOQMIJADXFA-OAQYLSRUSA-N	419.363	5.283	30	1	HKEF	
CC(C)(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)F	587625661	IOQBXVNMACIRIG-UHFFFAOYSA-N	405.260	6.248	30	1	HKEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1O	587792790	CYQBCCVFTGDQLN-MPBGBICISA-N	420.322	5.045	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(F)c1C(F)(F)F	587892274	FBWNCPWSYTWSSE-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(NC(=O)OCc2ccccc2)ccc1F	587916167	DTXDPVUDLUEYEH-UHFFFAOYSA-N	409.844	5.636	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1	587966572	WLRPPJJRHPYFJF-VOTSOKGWSA-N	409.205	5.549	30	1	HKEF	
CC[C@]1(c2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963184983	DKOVBTQUTIPNRX-JWQCQUIFSA-N	421.371	6.770	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccc(OCc2ccsc2C#N)cc1	963239954	KBZWXUSZFMXFSE-BVZFJXPGSA-N	402.563	5.945	30	1	HKEF	
CCCCCCC[C@]1(CC2OCCO2)c2cccc(Br)c2CCN1C	963290127	UFBYDZHKJRSMOT-NRFANRHFSA-N	410.396	5.256	30	1	HKEF	
N#Cc1c(-c2cccc(Cl)c2)[nH]c2nnc(-c3ccccc3)c-2c1-c1ccccc1	1772613975	OLQCNAUUODGTOB-UHFFFAOYSA-N	406.876	6.436	30	1	HKEF	
CC(C)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356628993	OCEMQHKUYOWWJB-QKIYSJBLSA-N	410.642	6.798	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356786676	SHVHRNDHUVXXIF-UZINWLIJSA-N	423.649	5.798	30	1	HKEF	
COC(=O)C[C@H](C=O)[C@@H]1CC=C(CC[C@@]2(C)[C@@H]3CCC[C@@]4(C)C[C@]34CC[C@H]2C)CO1	2356790785	FZCWLTOCLCSTNF-TUGXSOOJSA-N	416.602	5.493	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1	45285436	KFFUCBXIIZWHKU-ISLYRVAYSA-N	400.481	7.028	30	1	HKEF	
C=C[C@H](C)[C@H]1C[C@H](CCCCCOCc2ccc(OC)cc2)O[P@](=O)(OC)O1	72136829	ISOZFUOBNQPUFC-ULSPSJEHSA-N	412.463	5.523	30	1	HKEF	
C[C@H]1CC[C@H](C)N1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72181551	MTXKLRLUDRBGDG-VNIBXFEXSA-N	401.466	5.782	30	1	HKEF	
CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)O[C@H]1CCOC1	84731498	FQRSOEWJEMJQMU-IBGZPJMESA-N	405.601	5.475	30	1	HKEF	
CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1CC(=O)c1ccccc1	96910414	DJOPLPSBSOTWOY-UHFFFAOYSA-N	421.520	5.682	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	119247352	NFRXSIOHGADFRG-MHISZOMXSA-N	424.713	8.233	30	1	HKEF	in-man
CCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)CCCCCCC	143761132	NVEMVOLPEDXTAM-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
C=CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(F)cc21	587567467	CWFMFXHSLCYOAV-WIOPSUGQSA-N	415.420	5.375	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc3c(c2)CCCC3)N1	587733556	OOMGZJCDSRUZSK-PEBXRYMYSA-N	413.334	5.158	30	1	HKEF	
CCOC(=O)C1=C(O)/C(=C/c2ccccc2C(F)(F)F)O/C1=N\c1ccccc1	618002268	OKWXSSUAXNHNGT-UBTGZDJRSA-N	403.356	5.182	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)C3=C[C@H](O)[C@@]21C)C(C)C	1857547090	KEBAANQDQKTQAD-SNOBAACQSA-N	424.669	6.900	30	1	HKEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(F)c(F)c3)C2=O)cc(OC)c1OC	1911580509	RDJQCQQKNJCYLE-CZCYGEDCSA-N	400.421	5.211	30	1	HKEF	
C[C@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356336046	HAIUXFZPIWZWTP-PENKATIWSA-N	416.646	5.491	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@]3(O)[C@H](O)C[C@]21C	2356418317	GBAGTCNHJJTJIL-JBTPSFSESA-N	424.625	5.545	30	1	HKEF	
CO[C@@H](C=C(C)CCC=C(C)C)CC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O	2356466557	KCDGWQPAHUYVSS-MHZLTWQESA-N	424.625	7.172	30	1	HKEF	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1)CO2	2356611454	XLBUATZZGZPIMA-IPMKNSEASA-N	406.478	5.178	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](C)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356773675	GEFOKMQFONNESX-VVPBWYJFSA-N	424.757	9.300	30	1	HKEF	
N#CC(CCCN1CCC(CO)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1	13802024	AOAGDADXAKNKDD-UHFFFAOYSA-N	424.588	5.303	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1[C@@H](O)C[C@H](c1ccccc1)O2	14677157	QATUHVNEZOUTDG-LEWJYISDSA-N	408.538	5.575	30	1	HKEF	biogenic
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)c1ccc(C)cc1)c1ccnc2ccccc12	34390331	IJEDEOROYPBLGO-JBEHBBEPSA-N	412.533	5.338	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccsc2)o1	43450512	XISCAYKFFZVAFV-KTKRTIGZSA-N	415.643	8.623	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC[C@H](O)CO	66074411	WOBHYRZCRIUVBS-DHSLYTQISA-N	411.671	6.054	30	1	HKEF	
C=C(CC(C)C)C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118924085	YYQWMFCHVURGJF-UQAMOHEDSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCOc1cc2nc(C3CC4(COC4)C3)[nH]c2cc1Br	586915348	DCBHVQMGHNEKBQ-UHFFFAOYSA-N	421.379	5.959	30	1	HKEF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587247849	VDKIKAOUSMQYEA-UHFFFAOYSA-N	422.410	5.868	30	1	HKEF	
CCc1ccc(-n2c(C)cc([C@@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c2C)cc1	587390081	PLYRZRUXICAHKS-AREMUKBSSA-N	413.521	5.322	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587520691	AREJMPXEBJOIKO-QHCPKHFHSA-N	404.506	5.574	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1	587902728	NUQKDEWCJWXADQ-UHFFFAOYSA-N	421.283	6.119	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	587905294	PAOHPEATOQPTJN-VGOFMYFVSA-N	417.848	5.553	30	1	HKEF	
Cc1ccnc([C@]2(c3cccc(C#N)c3)c3ccsc3CCN2Cc2cccn2C)c1	962376236	UZFWKACVCHICRW-SANMLTNESA-N	424.573	5.012	30	1	HKEF	
CCCCC[C@]1(CCC(=O)OCC)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963209409	WQNQELIGHRXDLC-VPUSJEBWSA-N	418.581	5.928	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@H]1C=CN(Cc3ccc(C)cc3)C=C1C(C)=O)C2=O	1857646481	JVYHNLLWXDLDGO-DHIUTWEWSA-N	415.533	5.257	30	1	HKEF	
CC(=CC(C)=NNS(=O)(=O)c1ccc(C)cc1)c1ccc(-c2ccccc2)cc1	2356368044	KUZSGNNJPFTMBN-UHFFFAOYSA-N	404.535	5.420	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCC=CCC[C@H](OC)C(=O)O	2356503619	NUZIYSDDLKZLFH-SANMLTNESA-N	422.694	8.630	30	1	HKEF	
CC(C)=CC=C[C@]1(C)CC[C@]2(O)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@@]3(C)CC[C@]2(C)C1	2356508220	SJEIHHJIJLJHOL-HPQIJTKRSA-N	420.593	6.444	30	1	HKEF	
CC(C)CC[C@]1(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C	2356583109	JMXOLUGCTHVZRO-SPBNIKPBSA-N	414.630	5.760	30	1	HKEF	
CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356611732	IIXXOXSSWTZBTQ-ARJLCBDESA-N	408.626	6.574	30	1	HKEF	
CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=CCC[C@]2(C)O[C@H]12	2356740658	AFWBABPYRWHKOQ-AZKZNFPZSA-N	406.563	5.280	30	1	HKEF	
CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1	36294642	YXRDKOMUUVDJHX-DHIUTWEWSA-N	410.642	8.175	30	1	HKEF	
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)c(Cl)c1Cl	40420750	YUSALFGWJNRBNY-UHFFFAOYSA-N	403.265	5.031	30	1	HKEF	
CCCCCCCC[C@H]1O[C@@H]1C/C=C\CCCCCC/C(O)=N/S(C)(=O)=O	43366241	NSAXUECXPWZZQZ-OSMDYODNSA-N	401.613	5.707	30	1	HKEF	
COc1ccc(-c2csc(N/N=C(\c3ccccc3)[C@H](O)c3ccccc3)n2)cc1	49068128	BALGDAWAAPBWJW-QPQMVVSWSA-N	415.518	5.369	30	1	HKEF	
CCCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1	49762552	WEDCHEHVZVVAIL-UHFFFAOYSA-N	415.549	7.736	30	1	HKEF	in-vivo
CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)c(Cl)c1	72112323	GVXVQKMMDJSOHD-JOCHJYFZSA-N	423.408	5.482	30	1	HKEF	
CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc3cc4ccccc4cc3c2)n1C	72113472	KAYDBCNBECNFGY-OUKQBFOZSA-N	402.925	6.619	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccccc3F)ccc21	96258410	ZXZOFAWWOVRZKW-UHFFFAOYSA-N	408.605	7.650	30	1	HKEF	
C=C(C)[C@H](CCC(C)(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O	238743396	XRRUPXVQRAGVCV-MWTRTKDXSA-N	424.537	6.071	30	1	HKEF	
N#Cc1cc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1C#N	587159435	PVATXYRLCPZRBP-NRFANRHFSA-N	402.816	5.267	30	1	HKEF	
CCCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599801	HNVUNSCLDZCMSN-OZXSUGGESA-N	410.554	7.033	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)ccc1Cl	587875038	NGSWPKGXXNKMOI-UHFFFAOYSA-N	401.120	5.205	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCc1cc(C=O)ccc1OC	587902748	ORRTYBHIUQTJNP-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	587956634	IEJHUTDZZKVCEK-UHFFFAOYSA-N	417.269	6.130	30	1	HKEF	
CC1(C)CC(=O)/C(=C/Nc2ccccc2)[C@]2(C1)NCCc1cc(-c3ccccc3)ccc12	962669275	PQXVLOXQWQNKIQ-AHQATDLNSA-N	422.572	6.080	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(N)=O)[C@@]1(C)CCC(N)=O	1772643933	HSJNFOZSCHDYBP-JZAVHCKJSA-N	416.650	5.205	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cc(N)ccc1F	1857563266	WOYCDAAFUIJTDT-YIOBJHAYSA-N	419.584	7.006	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(CO)=CC[C@H]2[C@@H]1C=CC=CC=CC(=O)O	2356497082	YSJJFYALBLUMAV-ATCBZOADSA-N	412.570	5.080	30	1	HKEF	
CCCCCCC[C@H](CCCCCCCCO)OC(=O)C=Cc1ccc(O)c(O)c1	2356739542	IHWFEFFLDBPLFB-JOCHJYFZSA-N	420.590	6.106	30	1	HKEF	
CCCCCCCCCCCC=CCC[C@H](O)[C@H](Cc1ccc(O)cc1)NC(C)=O	2356787554	BMECFWYLJPTHGG-UIOOFZCWSA-N	417.634	6.058	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(CN4CCCCC4)c3)C2=O)cc1	5836560	ODVBNZXSNJGYDV-LKNRODPVSA-N	417.549	5.607	30	1	HKEF	
C=C(C)CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O)C(=C)C	14813226	NPTHXJUVZWZDJB-SBUREZEXSA-N	408.494	5.601	30	1	HKEF	biogenic
C=CCn1c(=O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc2cc(C)ccc21	84713589	VKNDRATXMUNGRY-VWLOTQADSA-N	411.505	5.082	30	1	HKEF	
CC(C)=CCC[C@]1(C)CC[C@]2(O)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)C1	85841656	GWCDLSJGYSMPGI-UNFRKHOWSA-N	422.609	6.668	30	1	HKEF	
C=C[C@@H](C)[C@H](CC)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621388	DPYKOZVWDOMMAH-BDKOLVQPSA-N	412.702	7.801	30	1	HKEF	
CC1(C)CC[C@@]2(C)CC=C3[C@@](C)(CC[C@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]2C1	238735543	DTQMKHPHHXKXBY-UIOKCTSTSA-N	422.697	8.153	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccnc3C#N)cc2)N1	587769472	GHHCPJCHGAVTND-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)nc2ccccc12	587877027	SCOOSBJHOWQQSS-UHFFFAOYSA-N	417.723	5.100	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCCCC2=O)cc1C(F)(F)F	587913662	BFLUAMJJOYPDME-UHFFFAOYSA-N	407.819	5.284	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCC(=O)O)c1cccs1	963188185	AFASTKSQROZOPB-WIOPSUGQSA-N	416.546	5.370	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(O)=C(C)C(=O)C3=O)[C@@]1(C)CCC[C@H]1C	2356342777	GLYMAVAIGBFVIQ-LRZRNAGPSA-N	424.537	5.648	30	1	HKEF	
CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)C2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	2356596354	JLWLTGDPOZAAAS-YSWCGASXSA-N	414.542	5.024	30	1	HKEF	
CCC(C)=CC[C@H](C)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)[C@@H](C=O)C(C(C)=O)=CC[C@H]12	2356701054	SIEMXPANVZCAJE-ZYTPABIZSA-N	402.575	5.457	30	1	HKEF	
O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1)NO	28648326	IYNCGZPHMORBFM-QHHAFSJGSA-N	423.940	5.699	30	1	HKEF	
CCCCCCCCCCOc1ccc2c(=O)ccoc2c1NC(=O)C(C)(C)C	36349926	GUACFVIDHUHFDV-UHFFFAOYSA-N	401.547	6.297	30	1	HKEF	
CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C(/C)c2ccccc2)CC1	53298106	XDVRXHBGOQAGTQ-UCBIFNEMSA-N	415.647	5.321	30	1	HKEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)c2c1CCC2	72183618	OGJFNKYQLXUPEE-TWTOOIOHSA-N	405.542	5.319	30	1	HKEF	
N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2)c2c1C[C@H](c1ccc(Cl)cc1)S2	95604437	ANOBQMYPRDZLDR-LJQANCHMSA-N	422.340	6.375	30	1	HKEF	
N#Cc1sc(=S)n(-c2ccccc2)c1/N=C/c1ccc(Br)cc1	96914009	CZGKLCQUUVSDMP-RGVLZGJSSA-N	400.326	5.653	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCNC2CC2)C[C@H]1O	200538581	FLEHQRTTWKDNGI-WSGFCWAJSA-N	413.646	5.296	30	1	HKEF	
CC(=O)c1ccc(-c2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)cc1	586879006	CJEXMOIYBOCQFF-UHFFFAOYSA-N	405.379	5.990	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587371358	CCKUPUFWOMYRQE-DLNXDNQYSA-N	414.542	5.774	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O	587400770	OELBGCVBVQCTIL-PXDATVDWSA-N	406.526	5.162	30	1	HKEF	
O=C(c1ccccc1)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625294	ALSXSMWADQFPSB-UHFFFAOYSA-N	407.260	6.374	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccnc3C#N)cc2)N1	587773343	QSCCVZKOAAOOGB-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
Cc1cccc(C(F)(F)F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892851	NUFBKJRVLLMFEZ-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
CC(C)[C@@](C#N)(CCCN1CCN(C/C=C/c2ccccc2)[C@@H](C)C1)c1ccccc1	1857745237	IQLYAVYOEOSUDJ-QKEYERTQSA-N	415.625	5.604	30	1	HKEF	
C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@@H]3OC(=O)C(C)=CC	2356407304	ARPPVIBASXIMRQ-IWASWMJHSA-N	400.559	5.528	30	1	HKEF	
C=C(C)[C@H](C)Cc1c(O)cc2occ(-c3ccc(O)c(CC=C(C)C)c3)c(=O)c2c1O	2356507219	QRMRCFAGSOJASD-MRXNPFEDSA-N	420.505	5.840	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O	2356695091	SQYBLVIRHDYEKI-UHFFFAOYSA-N	420.722	9.786	30	1	HKEF	
COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=N\O)cc1	31908414	ATWMXNRCCIAGGO-YMVYNNDNSA-N	421.581	5.842	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C2=C(SCCS2)C1=O	49793408	UHSCATIFNPEFRO-KJSBAXDASA-N	402.625	5.945	30	1	HKEF	
N#Cc1cccc(-c2c(C(=O)O)n(Cc3cccc(Cl)c3)c3ccc(Cl)cc23)c1	72180089	VCDAPFJTYYDQNL-UHFFFAOYSA-N	421.283	6.233	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O)C[C@H]1O	195453257	LWQQLNNNIPYSNX-JCXJRYSSSA-N	412.614	5.091	30	1	HKEF	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2SCc1ccccc1	253686146	NWMGPUGOYGLKPO-PQNCETMFSA-N	408.607	5.567	30	1	HKEF	
CCCCCC/C=C1\S/C(=N\c2csc(-c3ccc(Cl)cc3)c2)NC1=O	299863186	OTHQDPNQCYTPEI-IDUWFGFVSA-N	404.988	6.773	30	1	HKEF	
CCCCCCCCOC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989409	HXTMAWYEINFTFA-UHFFFAOYSA-N	417.505	5.598	30	1	HKEF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1F	587153114	WCJATARTIVDFFR-UWVGGRQHSA-N	406.276	6.150	30	1	HKEF	
Cc1cc(Cl)cc2c(-c3ccc(C#N)cc3)c(-c3cccc(C(F)(F)F)c3)[nH]c12	587623987	CROWMWVHMVRFFX-UHFFFAOYSA-N	410.826	7.354	30	1	HKEF	
C=CCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc21	587734454	RRHXWFNHGNXUGP-GTJPDFRWSA-N	417.297	5.492	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2[nH]c3ccccc3c2C(=O)O)c1	587905543	YVWYQCOELUZLAF-UHFFFAOYSA-N	401.849	5.595	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2csc3ncnc(Cl)c23)cc1	587920463	IEAFPDMXKDHWLR-UHFFFAOYSA-N	411.313	6.074	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1	653867752	LBJVAMFRJNWDLU-SFQUDFHCSA-N	418.452	5.542	30	1	HKEF	
CCCCCCCCCCCCNC(=O)[C@H]1Sc2ccccc2N(CC)C1=O	1772575638	LCCGUZDAJGGKET-OAQYLSRUSA-N	404.620	5.551	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@@H]1C=CN(Cc3ccccc3F)C=C1C(C)=O)C2=O	1857631245	CNAHKYGTLNXQEV-PMACEKPBSA-N	419.496	5.088	30	1	HKEF	
C=C1C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@@]1(C)O	2356432676	IYRRXBQAMIZAAC-QQTWFBAWSA-N	412.658	6.280	30	1	HKEF	
C=C(C)[C@@H]1Oc2ccc(COC(=O)c3ccccc3)cc2[C@@H]1OC(=O)c1ccccc1	2356469856	DFUUNJHFYJYJSG-ZEQRLZLVSA-N	414.457	5.279	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCC=CC(=O)C=CCOC(C)=O	2356487787	MFYOBBWAHMNOAQ-UHFFFAOYSA-N	418.662	8.049	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CCCC=CCC[C@H](OC)C(=O)O	2356557599	USCVSTUZLRXEMP-SANMLTNESA-N	422.694	8.630	30	1	HKEF	
CCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=C(C)CC[C@H](C)C1=O)OC	2356693910	QZTCGQDWMBSYHN-PZJWPPBQSA-N	424.025	5.863	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(O)cc(-c2cccnc2O)c1O	2356803804	XLBJKJYFRHUHQH-TXSOOPHKSA-N	407.554	6.207	30	1	HKEF	
COc1cc(CC[C@H](O/C(S)=N/CCc2ccccc2)c2ccccc2)ccc1O	13489516	AMPFODWNNQUKAB-QHCPKHFHSA-N	421.562	5.620	30	1	HKEF	
Cc1c(Nc2c(C#N)cnc3sc(/C=C/CN4CCCC4)cc23)ccc2[nH]ccc12	40918851	QMNJRUYPIVXCAT-SNAWJCMRSA-N	413.550	5.810	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)c1cc(CC(=O)O)n(C)c1	43352827	MCXPJEOLAXQTFU-UHFFFAOYSA-N	405.623	7.096	30	1	HKEF	
Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1C	49115763	CTEBSCCOFDJUSN-YXKLRJOASA-N	400.931	5.548	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1cccc(OC)c1	71315823	GSQZECSUXIGWKE-UHSQPCAPSA-N	400.606	8.323	30	1	HKEF	
Cc1cc(C)cc(CN/C(=N\O)c2ccnc(Oc3cccc4ccc(C)nc34)c2)c1	72186144	QFUUCHMPMWWLEM-UHFFFAOYSA-N	412.493	5.273	30	1	HKEF	
CC1(C)OC2=C(C(=O)c3ccccc32)[C@H]2C3=Cc4cc(Cl)ccc4O[C@@]3(C)CC[C@H]21	73333196	DUDCEPYKPNLQNM-OFUUFJSKSA-N	418.920	6.317	30	1	HKEF	
CCCCCCCC(=O)CC(=O)/C=C/c1cc(CCc2ccccc2)c(O)c(OC)c1	85630802	IQQHICJGTMSILR-BMRADRMJSA-N	422.565	6.088	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCc2c1nc1cccc3c1c2CC3	587210765	HKLGJGDYKKJZPB-XMMPIXPASA-N	420.597	5.927	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)c1	587587806	OHTGGEXTRCPXHA-OZXSUGGESA-N	420.424	5.029	30	1	HKEF	
O=C(c1cccs1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12	587633755	LAFSKYQFQHLUMR-UHFFFAOYSA-N	413.289	5.889	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587694394	LLYNSWRWMVSEEL-WLRWDXFRSA-N	410.714	5.430	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)c(Br)c1Cl	587899353	BOOMSMFGXJECRO-UHFFFAOYSA-N	405.506	5.400	30	1	HKEF	
CCCOc1cc(NC(C)C)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC	587899611	ASOLUZVYWUHIGE-UHFFFAOYSA-N	402.878	5.266	30	1	HKEF	
CCCCCCCCCCCCc1ccsc1C#Cc1cc(Cl)ccc1OC	587918890	MMTYXSDFNICTLF-UHFFFAOYSA-N	417.058	8.273	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1	587920233	AJKFHFWWRFSCDJ-UHFFFAOYSA-N	421.949	5.502	30	1	HKEF	
N#CCCC[C@]1(c2ccccc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962648690	WPBJGOBXYVVGQE-XCZPVHLTSA-N	407.561	5.371	30	1	HKEF	
CCCCCCCC[C@@]1(c2ccnc(Cl)c2)c2ccccc2C[C@@H](C)N1CCC	963225674	FTQAXDDQEPDRBB-QFQXNSOFSA-N	413.049	7.386	30	1	HKEF	
CC=C(C)C(=O)c1c(OC)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C)(C)C=C2	2356378581	PMBLOLOJQZPEND-UHFFFAOYSA-N	416.473	5.802	30	1	HKEF	
N#Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1	45373341	NWORYBJOARBGRJ-UHFFFAOYSA-N	403.825	5.037	30	1	HKEF	
CCCCCCCCCCCCCCO[P@@](=O)(O)O[C@H](CC(=O)O)[N+](C)(C)C	136949727	YHTARFWBLUDQLY-LJQANCHMSA-O	424.539	5.328	30	1	HKEF	investigational
CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCC	139738100	CHXDJCROSPTZOK-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
CC[C@@H](C)[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	195469881	WBDYTJZBWSKAEO-YCNLZJMHSA-N	410.674	6.031	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(S)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253636911	WSRREXJMEDWIHM-RJVVUQIJSA-N	403.632	5.307	30	1	HKEF	
CSc1ccc(/C(=N\OCCN2CCCCCC2)c2cccc3ccccc23)cc1	299841332	ZHCJQWVFADAIIQ-CYYJNZCTSA-N	418.606	6.207	30	1	HKEF	
CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586981763	DRAGNHHNILHNRS-ZDUSSCGKSA-N	417.738	5.618	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)c(F)c1Cl	587892175	MBRQPRUHUARUKC-UHFFFAOYSA-N	423.073	5.289	30	1	HKEF	
Cc1c(F)ccc2c1[C@](CCc1cccc(Cl)c1)(c1ccccc1C#N)NCC2	962149797	XTVYOVHPAXRZCT-VWLOTQADSA-N	404.916	5.681	30	1	HKEF	
N#Cc1sccc1COc1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963098740	JBQSMEYLCMYTQM-GBXCKJPGSA-N	404.510	5.448	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc(F)cc1)C1CCCCC1	963195050	OLFSUSQFEVSQHH-FQLXRVMXSA-N	424.563	6.773	30	1	HKEF	
CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	1857762989	IDWLHEWPPOFQKC-WPWMEQJKSA-N	407.823	5.831	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(COC(=O)C(C)=CC)[C@H](O)CC[C@]2(C)[C@@H]1CCc1ccoc1	2356631712	LPOCEICDLOVGPQ-SXNDVHNNSA-N	400.559	5.471	30	1	HKEF	
O=C1C[C@](COc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1	6580314	KISLNTMLSCMPHF-VWLOTQADSA-N	418.514	5.611	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1	14713341	ITXSNJVBFNJNNX-HGJFNOKFSA-N	406.478	5.610	30	1	HKEF	
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(N=[N+]=[N-])ccc23)cc1	26654836	QBHRVJNBKGTANH-UHFFFAOYSA-N	404.455	5.445	30	1	HKEF	
Cl/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1	27625713	ZLEGORDOZQQDHB-BKUYFWCQSA-N	402.923	6.966	30	1	HKEF	
CCCCCCCCCCN/C(=N\c1cc(C)nc2ccccc12)Nc1nccs1	43100840	KIIIOZGCERTCML-UHFFFAOYSA-N	423.630	6.830	30	1	HKEF	
N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccc3ccccc23)c1	169718037	WZABXIPGKNSWFX-RCZVLFRGSA-N	423.541	5.880	30	1	HKEF	
CC(=O)/C=C/C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(O)CCC[C@@]45C[C@@]35CC[C@]12C	255259834	PSBXVADAAHBKOP-JXMMDAESSA-N	412.658	6.712	30	1	HKEF	
N#Cc1ccc(NC(=O)Nc2cccc(Sc3ccnc4ccsc34)c2)cc1	473117564	ZPKRIZUYQIJMOI-UHFFFAOYSA-N	402.504	5.963	30	1	HKEF	
CCCCCCCCOc1cc2nc(CCC(=O)NCC)[nH]c2cc1Br	587230038	FNIQGRLNGZBWPI-UHFFFAOYSA-N	424.383	5.133	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Oc3cccc(Cl)c3C#N)cc1)O2	587377896	ZWACQTWUHUUWHK-DEOSSOPVSA-N	418.880	5.775	30	1	HKEF	
CCOC(=O)/C=C\c1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587906739	QQZDLXHZCWUWMJ-MFOYZWKCSA-N	416.904	5.992	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(SC(C)(C)C)cc(SC(C)(C)C)c1	587919017	FNTSHQJVFLGRCA-UHFFFAOYSA-N	419.055	7.530	30	1	HKEF	
CCSc1nc(-c2cccc(OC)c2)cn1N=Cc1cccc(Br)c1	957861927	XZAWDMHOZQOGML-UHFFFAOYSA-N	416.344	5.315	30	1	HKEF	
C=C(CC)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356577967	YHKITOFUTXJCMV-PYYRWUFESA-N	412.702	7.945	30	1	HKEF	
COc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1	2356618828	KVLODOJZOXFBNP-UHFFFAOYSA-N	422.521	5.943	30	1	HKEF	
CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccccc1	2356626894	NRBHIAVGJGXTDR-RPWUZVMVSA-N	409.594	6.033	30	1	HKEF	
Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc23)c1)C1CCCCC1	28769259	CVCCWHNZLSJYQW-UHFFFAOYSA-N	420.560	6.451	30	1	HKEF	
CCCCCCCCC(=O)OCC[C@@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800488	AXCFNTWBXHYEMM-BAZHDFBLSA-N	424.622	5.593	30	1	HKEF	
COc1ccc(-c2cncc(C#N)c2Nc2ccc(Oc3ccccc3)cc2)cc1OC	40955116	ALJLIYUQIVIGHL-UHFFFAOYSA-N	423.472	6.173	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)NC(c1ccccc1)c1ccccc1	43706147	ZQUXXWZFLDQFHI-UHFFFAOYSA-N	421.669	8.374	30	1	HKEF	
CCCCCCCCCCCCCCCCn1cnc2c(N)nc3ccccc3c21	44018242	IQRQKYKEQPMBCG-UHFFFAOYSA-N	408.634	7.648	30	1	HKEF	
C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2	73295642	GWLDXPUONPGRCO-UHFFFAOYSA-N	404.506	5.099	30	1	HKEF	
O=C(CCS)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2	84725886	KNYZLSNPSSAHIF-UHFFFAOYSA-N	420.022	5.175	30	1	HKEF	
Cc1ccccc1NC1=C(Nc2ccccc2C)C(=O)c2c(cccc2[N+](=O)[O-])C1=O	103095661	FPMXKAYHLRPSSM-UHFFFAOYSA-N	413.433	5.026	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1	103993815	IXQASCDJLXSRTA-GMQRBVGNSA-N	418.331	5.457	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccc(F)c2)/C1=C(\O)OCCOC(C)C	103998080	LZUKQGVIRMHMJD-ZEZKVYLTSA-N	415.505	5.238	30	1	HKEF	
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc12	104048405	BKVLZBKLPVPLFK-PNNQIPOWSA-N	419.521	5.618	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1	104097008	MTOVRBUCVNERFB-MBUQFDFQSA-N	411.523	5.805	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCCCC	169622744	FMNAUXVUDBCPGY-JBOQNHBVSA-N	422.826	11.517	30	1	HKEF	
C#CCC1(c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)CCCCC1	586877951	YNPLSXFEZJPXTM-UHFFFAOYSA-N	403.364	5.976	30	1	HKEF	
N#Cc1c(-c2ccc3ncccc3c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627646	GTJUVMOEQPVSMT-UHFFFAOYSA-N	405.301	6.292	30	1	HKEF	
O=C(c1ccc(F)cc1)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587630215	VVOKOGNMANNGAG-UHFFFAOYSA-N	409.688	5.985	30	1	HKEF	
CC[C@H](C(=O)Nc1cccc(-c2nc(-c3ccc(C#N)cc3)cs2)c1)c1ccccc1	587921712	UGDYNMLLBNCPLF-QHCPKHFHSA-N	423.541	6.481	30	1	HKEF	
CCC(C)(C)[C@]1(c2ccc(C#N)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962692563	BXVQHJUCNPURAL-CPJSRVTESA-N	408.586	5.741	30	1	HKEF	
C=CCC[C@@]1(c2ccc(Br)cc2)NCCc2c(Cl)cc(Cl)cc21	963113240	QGECOWFVPZRCKT-IBGZPJMESA-N	411.170	6.111	30	1	HKEF	
C/C=C(/C)C(=O)c1c2c(c(OC)c3c(-c4ccccc4)cc(=O)oc13)C=CC(C)(C)O2	1857759859	SOLNITJBOXPFJO-UUASQNMZSA-N	416.473	5.802	30	1	HKEF	
CC(C)[C@@H](C)C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356478453	FMFAICDKESPFNH-FDTJTLRUSA-N	414.674	6.814	30	1	HKEF	
Cc1cccc(C)c1N=CN1c2ccccc2-n2cccc2[C@@H]1CCc1ccccc1	263590346	SSDQAHVZNLDEBS-MHZLTWQESA-N	405.545	6.948	30	3	HKEF	
C=C1CC[C@]2(C=O)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1	13485199	KGQOHECLTONQOT-AGKKLSPRSA-N	418.577	6.342	30	1	HKEF	biogenic
O=C(NO)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1	34852066	CBUNQOVOFTWARE-UHFFFAOYSA-N	413.517	5.799	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccc(C(=O)O)cc32)cc1	42888102	UWHDUBNIULVHHP-UHFFFAOYSA-N	422.525	5.286	30	1	HKEF	
CCCCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1	43099835	SHQAZZDQGBNBSE-RTWAWAEBSA-N	404.551	5.123	30	1	HKEF	
Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Br)cc2)cc1O	49050388	IJUJDOVOVRKVNX-NKFKGCMQSA-N	416.702	5.877	30	1	HKEF	
CCCCCCCCN1CCc2c(c3cc(I)ccc3n2C)C1	71333017	YNLAFIJOOHDLSC-UHFFFAOYSA-N	424.370	5.502	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(SCc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	118930351	GCQDIOXKRNEKFF-NRUSOEPOSA-N	408.607	6.349	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	169334164	YPVWFQMZTZDAHH-PXCIATODSA-N	403.353	6.188	30	1	HKEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@@H](C(C)(C)O)C2)/C(=C(\O)C(C)C)C1=O	238774553	BXYNNJDXFSQNKJ-MLSMBGFSSA-N	416.558	5.119	30	1	HKEF	
Cc1ccc(S(=O)(=O)Nc2cc(Oc3cccc(C#N)c3)cc3cccnc23)cc1	473167912	IRGRJLCAWLZOOO-UHFFFAOYSA-N	415.474	5.008	30	1	HKEF	
Cn1ccc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)n1	587625885	LLSXJPGPZNWLNI-UHFFFAOYSA-N	411.252	5.108	30	1	HKEF	
CCc1ccc(-n2c(C)cc(-c3[nH]c4ccc(S(C)(=O)=O)cc4c3C#N)c2C)cc1	587650804	TWGWLKQXGLFLLD-UHFFFAOYSA-N	417.534	5.080	30	1	HKEF	
CCCCCCc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897873	YRXGAYINTVGONQ-UHFFFAOYSA-N	408.394	5.888	30	1	HKEF	
CC(C)(C)C1=CC(=O)[C@@H](C(C)(C)C)C(=O)[C@]12NCCc1cccc(-c3ccccc3)c12	962657687	COKDAQIGYMDSTL-YWEHKCAJSA-N	415.577	5.481	30	1	HKEF	
N#Cc1ccc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(C(F)(F)F)c1	962721644	WAXJKMLBJKOMFB-VLIAUNLRSA-N	406.448	5.169	30	1	HKEF	
CCCCC(=O)[C@H]1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl	1772620258	AYPVZZPUYPGJHQ-DNQXCXABSA-N	407.941	6.399	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@@H]1C=CN(Cc3cccc(C)c3)C=C1C(C)=O)C2=O	1857745428	NIOXAGMXVCHNDQ-GOTSBHOMSA-N	415.533	5.257	30	1	HKEF	
C=C[C@]1(C)CC2=C(OC(C)=O)C(=C)[C@]34O[C@]3(CCCC4(C)C)[C@]2(C)[C@H](OC(C)=O)C1	2356337809	CXMZKQKACNYSNC-HYOIWIKGSA-N	414.542	5.015	30	1	HKEF	
C=C(CCC(C)C)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356489488	ZWMAEMUAWWUYFO-MDDRKCPYSA-N	424.713	8.233	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCC	138492092	FNCKJHBZWXDLBP-LJAQVGFWSA-N	408.799	11.415	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3	238756892	BJWJSOYJPSJWKC-WYBILUQQSA-N	400.559	5.528	30	1	HKEF	
OC(c1c(-c2ccccc2)[nH]c2cc(Cl)c(F)cc12)(C(F)(F)F)C(F)(F)F	587629569	BZLXDJPRKDNOAV-UHFFFAOYSA-N	411.704	5.940	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587702085	CXSLVAZKIDRHTP-CPFSXVBKSA-N	420.166	5.389	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(F)c1F	587893061	SLSFVMHMZNCOOT-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
O=C(/C=C/c1ccccc1C(F)(F)F)CC(=O)/C=C/c1ccccc1C(F)(F)F	653717538	NYOLASDNVVZOTP-WGDLNXRISA-N	412.329	5.979	30	1	HKEF	
Cc1ccc(NC2=Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1C	1857580058	PFKAQVVNKPMKLX-NRFANRHFSA-N	417.862	5.831	30	1	HKEF	
O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1	1857634014	KAZIDTOHSJUEBD-RBGJJZJSSA-N	411.505	5.793	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356420165	QQLMWTRURHXROM-KHXVRRRFSA-N	412.658	6.734	30	1	HKEF	
CC(=O)O/C=C/[C@](C=O)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(C)=O	15113904	YVVTVCSKOONIRE-JGEODABZSA-N	404.547	5.763	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	27299341	BJYLYJCXYAMOFT-PXDXMXLDSA-N	416.646	5.561	30	1	HKEF	
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1C	45245583	PJENKJDEXXGSMA-UHFFFAOYSA-N	402.372	5.402	30	1	HKEF	
CC#CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1	147489793	AQMKWENOCLZUCW-WSNWPFJTSA-N	406.654	9.142	30	1	HKEF	
C=C1CC[C@H](O)[C@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)(C)O	194887450	XJPACCVLRWWBGH-MXRKMRKMSA-N	416.646	5.705	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587796276	SSYGMDYVXKZKHW-ZUOKHONESA-N	420.322	5.175	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](NC(C)=O)c2ccc(F)cc2)cc1	587916390	JDERZEOZZDGWJE-XMMPIXPASA-N	407.872	5.113	30	1	HKEF	
COc1cccc2c3c(cnc12)CCN[C@@]3(CCc1ccccc1)c1ccc(C#N)cc1	963056110	KZUNQVXFZNBNIC-NDEPHWFRSA-N	419.528	5.137	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@H]1C=CN(Cc3ccccc3F)C=C1C(C)=O)C2=O	1857631246	CNAHKYGTLNXQEV-UXHICEINSA-N	419.496	5.088	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356420790	NJWNOPZHMZOOOQ-GNYATRFFSA-N	414.674	6.622	30	1	HKEF	
C=CC[C@@H]1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13493605	SGYVDHSYSUNSHF-DEOSSOPVSA-N	423.556	7.550	30	1	HKEF	
Cc1cc2c(cc1/C(=N/OCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C	27862736	YTLIDOPETXYPLT-ZZIIXHQDSA-N	421.581	6.467	30	1	HKEF	
CCCCCCCCC#CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1	34803471	PFSWYEYBMPLGTD-UHFFFAOYSA-N	408.586	7.404	30	1	HKEF	in-vivo
C/C=C(/C)C(=O)O[C@H]1C[C@@H](OC(=O)/C(C)=C/C)C2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	40847522	JLWLTGDPOZAAAS-GKLYHSKNSA-N	414.542	5.024	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353729	LUHTVCRRJVHJKB-GUHQJDMASA-N	424.556	7.346	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(C(F)(F)C(F)(F)C(F)(F)F)O2	587382938	UNVMTHMEEVIOQE-MRXNPFEDSA-N	421.312	5.271	30	1	HKEF	
COc1ccc(C=Nc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587386804	KYHNLKSTPOZWOT-RUZDIDTESA-N	400.478	5.217	30	1	HKEF	
Cc1cc(Cl)cc2c(-c3ccccc3)c(-c3cc(/C=C\C(=O)NO)n(C)c3)[nH]c12	587627462	XKSHVKWCZZSALI-HJWRWDBZSA-N	405.885	5.321	30	1	HKEF	
O=C(c1cccc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587629775	HBJPQFLCSDJDDF-UHFFFAOYSA-N	409.688	6.229	30	1	HKEF	
Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1	653769975	NUJFODZUXWXAHL-VULFUBBASA-N	405.860	5.883	30	1	HKEF	
C=C1CC[C@H](OC(=O)C(C)=CC)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	2356413616	GMBBGFBVKLTENF-URXFXBBRSA-N	406.522	5.425	30	1	HKEF	
C=C(C)[C@](C)(O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356723786	TZBRTFZJHPIVQV-TUDBYFQPSA-N	414.674	6.670	30	1	HKEF	
N#Cc1cccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)c1	29127321	JYTARGLZUIDYMV-UHFFFAOYSA-N	420.501	5.299	30	1	HKEF	
COc1ccc2cc([C@@H](C#N)OC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)ccc2c1	45335532	ZSZVYNGBRKTWKV-ZHALLVOQSA-N	404.293	5.547	30	1	HKEF	
C=CC[C@]1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1	72116931	NAJQWCLNVIYERJ-RUZDIDTESA-N	405.444	6.450	30	1	HKEF	
CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	98082704	WYWZZRMNYVBIFW-WQRHYEAKSA-N	401.691	5.518	30	1	HKEF	
C=C[C@H](C)N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@H]1C5	101224991	NYUYVIKMHKPBCR-JUDLFFNVSA-N	412.533	5.183	30	1	HKEF	
CC1=C(C)C(=O)C([C@H](CCCCCC(=O)O)c2cccc(C(F)(F)F)c2)=C(C)C1=O	101250703	LXTZBCRPOMDYLY-GOSISDBHSA-N	422.443	5.629	30	1	HKEF	
CC1(C)CCC2=C(C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O	136753536	YBMSCCGVVSSARE-WAJDCHDJSA-N	424.669	7.022	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O	216191963	KQAGTBCNTGBUAD-KTKRTIGZSA-N	404.591	6.908	30	1	HKEF	
C=CCc1cccc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c12	587012448	YDBBZONDYFYXSF-UHFFFAOYSA-N	402.544	7.058	30	1	HKEF	
CCCCCCCCCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587821179	SVIAWQVFQCLAJQ-YLJYHZDGSA-N	412.431	7.475	30	1	HKEF	
CCOC(=O)c1cnc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1Cl	587908673	GEWPOYITODSVHG-UHFFFAOYSA-N	400.261	5.127	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1cccc([N+](=O)[O-])c1)C1CC1	963191543	PARPMFLQFQDBJM-UIOOFZCWSA-N	409.489	5.371	30	1	HKEF	
CCCCCCCC[C@@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1	2356364450	UFQLMQYWBRIBSD-LOSJGSFVSA-N	422.613	7.296	30	1	HKEF	
Cc1ccccc1CN/C(=N\O)c1cccnc1Oc1cc(Cl)ccc1Cl	72183734	SAVOABOHHULNOX-UHFFFAOYSA-N	402.281	5.415	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C	95914019	AJNGNAWYOFPEKQ-NJCGARBWSA-N	410.730	9.364	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C	100302640	APTQJZOTWYEACL-HWHBRYGOSA-N	404.679	8.870	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CC[C@@H]1CC[C@H](CCCCCCCCC)C1	102186679	QIOAXSCBIPZQIO-OIFRRMEBSA-N	420.810	11.271	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1	104097013	MTOVRBUCVNERFB-SJQDLUOESA-N	411.523	5.805	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]12	255272816	VEVKLOLYYQLRRV-HVNNGJFSSA-N	424.713	8.233	30	1	HKEF	
Fc1cccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12	587113104	YBOFMEXWGBQKIO-UHFFFAOYSA-N	424.319	7.074	30	1	HKEF	
CCCOc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587191983	VOPZUVICCNZYIL-GFCCVEGCSA-N	400.276	5.126	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(C#Cc2ccccc2)c1	587604882	ZVMOYDFQDXSOAV-NAKRPHOHSA-N	418.448	5.495	30	1	HKEF	
CCCCCCCCCCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587811731	GTBZLRJZLIPISU-VGSWGCGISA-N	412.431	7.259	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H](CCC)C(C)C)[nH]c2cc1Br	587956025	YBKBNSUFICXVGS-QGZVFWFLSA-N	423.439	7.604	30	1	HKEF	
O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1)c1ccc(F)cc1	1857656924	OBAPQQDTCOKUPJ-BUHFOSPRSA-N	410.423	6.557	30	1	HKEF	
N#Cc1ccc(NC(=O)c2ccc(Sc3ccc(O)cc3)cc2)cc1C(F)(F)F	1857765188	XSFXSBTVAAKQCN-UHFFFAOYSA-N	414.408	5.686	30	1	HKEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1	2356448737	NGVZICUXTBJFIV-FWSBPEJGSA-N	424.625	6.423	30	1	HKEF	
C=C[C@H](CO)CC[C@@H]1[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]2C(C)(C)CCC[C@@]12C	2356476283	GVLOROQHCGSUDI-HQKDKDJQSA-N	406.607	5.043	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@H](O)[C@@]21C	2356598337	MSCWSOWKOTUZOA-IJNXWWQASA-N	420.549	5.246	30	1	HKEF	
C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/C(=O)C1)N(CCc1ccccc1)C3=O)C2(C)C	13385164	PHUAYLJMFGOQPC-GPZUPYDFSA-N	417.593	5.818	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)O)COC(=O)[C@H](C)CC	14486350	WMSWIRUSDBIJAR-OMKHYXDPSA-N	404.591	6.166	30	1	HKEF	
COc1ccc(-c2ccc(/C(S)=N/CCCCc3cccnc3)cc2)cc1OC	29482443	AGEVWYIKIYVYFO-UHFFFAOYSA-N	406.551	5.465	30	1	HKEF	
C[C@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C	33831236	MBWGRAHRCWMYAX-ALUHWYCLSA-N	424.713	8.233	30	1	HKEF	biogenic,in-vitro
Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C4(C#N)CC4)cc3)nnc2c1	35918962	DKXAZRADCREZPU-UHFFFAOYSA-N	405.505	5.916	30	1	HKEF	
Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1	43066801	WUNMBKZCFMYMGS-OPQYHKBDSA-N	413.561	6.961	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SC(C)(C)C)=CC1=O	49778070	MAFIXLIJLNVPSL-JBQMBFFJSA-N	400.628	6.669	30	1	HKEF	
O/N=C(\NCc1ccccn1)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72186164	ZNTJOBRYJFGGGJ-UHFFFAOYSA-N	410.433	5.094	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H](CCO)C1=O	101340892	ZXWHQEXGPDXNBD-NRFANRHFSA-N	412.611	6.342	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118936758	YWGOKHMOJTZGBN-VEERAKRASA-N	418.662	5.618	30	1	HKEF	endogenous,in-man
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(F)cc1	230476466	VGLHQESLGWMDPH-UHFFFAOYSA-N	423.513	5.094	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@](C)(O)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	255219599	IIXXOXSSWTZBTQ-ZHNGUAQKSA-N	408.626	6.574	30	1	HKEF	
Fc1c(F)c(F)c(/C=C/c2nc3ccc(SC(F)(F)F)cc3[nH]2)c(F)c1F	587134888	QDYUBCUDZPDSIM-DUXPYHPUSA-N	410.289	6.041	30	1	HKEF	
N[C@@]1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C[C@@H]1c1ccccc1F	587154791	HCJBDMPDVKLNJA-BZNIZROVSA-N	403.301	5.081	30	1	HKEF	
C=CCc1c(O)ccc2c1[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349508	FQBJIZVZJJDRBH-AOYPEHQESA-N	416.448	5.166	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(C#Cc2ccccc2)c1	587604879	ZVMOYDFQDXSOAV-LBNVMWSVSA-N	418.448	5.495	30	1	HKEF	
Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1Cc1ccccc1Cl	587629205	YLUTXDCYOMYFMZ-UHFFFAOYSA-N	412.295	6.619	30	1	HKEF	
N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587646393	RCUWTSDZBHRULM-UHFFFAOYSA-N	407.351	6.301	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(F)c1Cl	587893455	UQHDPURMFZFXQD-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
CCCCCCCC[C@@]1(c2ccc(O)cc2)NCCc2cc3cccc(OC)c3nc21	963050044	XVLDXXZMMMNHPH-MHZLTWQESA-N	418.581	6.089	30	1	HKEF	
CCCCCCCCCCCCO[C@@H](c1cccc2ccccc12)P(=O)(O)O	1857619223	SUVNNSKUCOFVTK-HSZRJFAPSA-N	406.503	6.954	30	1	HKEF	
C[C@H](CCC=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	1857646328	UMUVZOVYNBDWTF-JHVDPWIRSA-N	400.647	6.712	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C	2356396065	ZYAWSDGOPQRREN-QYDDQGQXSA-N	424.713	8.399	30	1	HKEF	
C=C(C)C=CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@H]2CCC(CO)=CC1	2356655962	CZECWCCJJGKHQY-OPBMBUAESA-N	400.559	5.209	30	1	HKEF	
CC(C)N(CCOc1ccc(N/C(=N\C2CCCCC2)c2ccccc2)cc1)C(C)C	5421289	YPJCCNFMKKHLHN-UHFFFAOYSA-N	421.629	6.376	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O	15212488	FPUREMWTZVLZBZ-QRQCRPRQSA-N	424.493	5.307	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCN1CCC(C2CCN(CCN)CC2)CC1	49881751	ILGZHKZRCHDDAX-UHFFFAOYSA-N	421.758	6.460	30	1	HKEF	
O=C(ON(C(=O)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1	58590559	JPCGFTKZYXALNC-UHFFFAOYSA-N	421.452	5.336	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCO	238782011	AICKGKBMCLMDEK-MHZLTWQESA-N	412.743	8.722	30	1	HKEF	
C(#Cc1cc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)co1)c1ccccc1	586903917	VONOEWLXVFVMGG-UHFFFAOYSA-N	417.493	6.499	30	1	HKEF	
C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@H]3CC[C@@]21CC)CC7	587215776	MVTSESWKUJRIOV-MPDSEFPPSA-N	421.584	5.656	30	1	HKEF	
C=CCOc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587457378	HTDATNXINBLAQX-FQEVSTJZSA-N	417.299	5.379	30	1	HKEF	
C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Cl	587459167	GIMCQQNSWSHDLQ-IBGZPJMESA-N	407.293	5.923	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(OC(F)(F)F)cc1)CC2=O	587464727	WUUWEBCDKQXZQR-HXUWFJFHSA-N	405.372	5.018	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(/C=C/C(=O)NO)n(C)c3)c(-c3ccccc3)c2c1	587640905	CNUUBZVVYOQHRK-MLFXKNMZSA-N	413.521	5.873	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21	587814735	VFUWYHZCMLEFPI-VEPYRTRCSA-N	410.415	7.035	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C#Cc2ccc(Br)cc2)cc1	587905177	OEOCGXPHSYINPR-UHFFFAOYSA-N	421.721	5.911	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccc(C(F)(F)F)c(Br)c1	587914095	XAYZUGYECQMGFF-UHFFFAOYSA-N	403.625	5.724	30	1	HKEF	
COc1cc(Nc2ncccc2/N=C/c2nc3ccc(F)cc3s2)cc(OC)c1	1772640832	BRSZGFDAPJDRLR-WYMPLXKRSA-N	408.458	5.342	30	1	HKEF	
CCCCCCCCC[C@@H](C)[C@H]1OCc2c(/C=C/C(C)=O)nc(C)c(O)c2CO1	1857655364	AXNZJCUMZUESBY-DXLVQJKNSA-N	403.563	5.848	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]43C)(C2)[C@H]1OC(=O)CC(C)C	2356491858	REIKWQJSNFFARX-VMXVQONDSA-N	416.602	5.696	30	1	HKEF	
C=C[C@@]1(C)C[C@H](C=C(C)CCC=C(C)C(=O)OC)Oc2oc3cccc(C)c3c(=O)c21	2356505950	VELNRMVWVLBTKY-SIBVEZHUSA-N	422.521	5.542	30	1	HKEF	
CO[C@](C)(C=CCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)CCC=C(C)C	2356564279	XRHIGWQFMLXJDO-NDEPHWFRSA-N	424.625	7.172	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C(=O)OC)c(O)c(OC)c1O	2356798328	PEALHNTTZWPAQZ-FEFWFVRSSA-N	402.531	5.234	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3ccc(CNC(=O)OC(C)(C)C)cc3)C2)cc1	36389351	XKLRMWBBOUTDKC-OAQYLSRUSA-N	407.510	5.250	30	3	HKEF	
C/C(=N\O[C@@H](c1ccc(OCc2cccc(Cl)n2)cc1)C1CCCCC1)C(=O)O	13557816	HKRWOAQQVZKKAM-JAMLUQCHSA-N	416.905	5.413	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	25990572	GMRQFYUYWCNGIN-ARYSUENESA-N	416.646	5.705	30	1	HKEF	
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cnccc34)ccc2Cl)c1	40423306	BUECGHMIFPUORL-UHFFFAOYSA-N	411.248	5.508	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C	69482456	VEVKLOLYYQLRRV-BOQUFQCFSA-N	424.713	8.233	30	1	HKEF	biogenic,in-vitro
NCc1sc2cc(C#Cc3cccc4c3CCC[C@H]4N3CCCC3)ccc2c1Cl	72107652	ABEJZYHGASECIA-JOCHJYFZSA-N	421.009	5.886	30	1	HKEF	
CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CCC1(O)CCCC1	85493031	BQNMPYGPOPCGOW-FDFHNCONSA-N	414.627	5.195	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCC[C@H](O)/C=C/CCCCCCCCCO	86050837	APNXBSZKFIAFGU-QYPQZKKSSA-N	424.754	8.888	30	1	HKEF	endogenous,in-man
C=C1CCCC(C)(C)[C@]1(O)CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@@H]1O	96921463	LQWPUSJIVMTIIO-PROQXWBFSA-N	402.575	5.519	30	1	HKEF	
CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O	100894234	NCMNJXNVVSULPR-RISUCRHXSA-N	422.562	5.073	30	1	HKEF	
CCCCCC[N+]1(C)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	102965558	DVYOACVPIRTUFQ-ZFRFAFDLSA-N	415.645	6.854	30	1	HKEF	
CCC(CC)N/C(N)=N/c1cc(C)c2[nH]c3ccc(Br)cc3c2c1C	103235151	ALIUFUFEXNGOIR-UHFFFAOYSA-N	401.352	5.425	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3ccccc3C(F)(F)F)C2=C(O)C1	103530627	UTCODUAGKVLNQM-LJQANCHMSA-N	423.434	6.483	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)C(C)C	195476915	SQHIYPNDSPWNSZ-IONQDRQYSA-N	424.701	6.421	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCCOc1ccccc1	200839685	UJUPDDFBPVASON-UHFFFAOYSA-N	424.456	5.172	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#Cc3ccccc3)cc2)N1	587821443	VAUKBPHBTKJBJH-GYCJOSAFSA-N	420.325	5.612	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Nc2ccccc2)c1	587881792	BRGSHOCKVLHIAF-UHFFFAOYSA-N	409.316	5.447	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(I)c1	587917531	LXNOVLWMIGUNNZ-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
CCCCCCCCCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21	1772621541	STQKZSXNFXVISW-UHFFFAOYSA-N	419.541	6.126	30	1	HKEF	
CCCCCCCC[C@@H](C)C=C(C)C=CC(=O)N[C@H](CO)Cc1ccc(O)cc1	2356807297	WFNJGQLTDMBMCF-OFNKIYASSA-N	401.591	5.301	30	1	HKEF	
C=C[C@H](CCc1ccccc1)C[C@@H](O)C(F)(F)c1ccc(Cc2ccccc2)cc1	29343629	ZRQDNSXPNYIHKO-QFQXNSOFSA-N	406.516	6.555	30	1	HKEF	
S=C(N/N=C1/CCCc2c1[nH]c1ccc(C3CCCCC3)cc21)Nc1ccccc1	33246603	AMDNMIRDUFGAHF-NFFVHWSESA-N	416.594	6.243	30	1	HKEF	
N#Cc1c(-c2ccccc2Cl)c(NCCc2ccccc2)n2c(Cl)cccc12	36185208	DJJZGMXINJTJML-UHFFFAOYSA-N	406.316	6.439	30	1	HKEF	
N#Cc1cccc(N2CCC(N[C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)c1	72103283	MBBSZNINAPBIOU-DEOSSOPVSA-N	420.919	5.094	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F	95554351	CHYQHLODSFSWOM-UHFFFAOYSA-N	422.410	6.184	30	1	HKEF	
CC[Si]1(C#C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)CCCC1	195470521	BXFNFUPHXQDWTQ-PUHDZGQXSA-N	408.658	5.785	30	1	HKEF	
CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1	238763944	FLMDVQMCMIGPEK-WNUYLXMCSA-N	404.594	7.163	30	1	HKEF	
CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)Cc3ccccc3)CC2)cc1	254130660	FXOCWWWYLPHRCJ-OGESRWMOSA-N	406.678	7.892	30	1	HKEF	
C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1	299827820	IDSPJWVYIKNBSP-UHFFFAOYSA-N	417.634	6.662	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H]4CC/C(=N\Oc5ccccc5[N+](=O)[O-])C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	299849703	SOHXFVVJQVJPFP-ZFBYUWMESA-N	410.514	5.263	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c12	587068320	QHRYAXOOMVHUQF-UHFFFAOYSA-N	421.247	5.249	30	1	HKEF	
O=C(O)c1cc(F)cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587110713	IJNGDSJBZUGGCQ-UHFFFAOYSA-N	420.284	5.223	30	1	HKEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C	587341200	WPTNGYMBBQKMKF-ZCYQVOJMSA-N	401.437	5.316	30	1	HKEF	
COc1ccc(CNc2c(C#Cc3cc(Cl)ccc3OC)cccc2[N+](=O)[O-])cc1	587900097	LYGPBNCELAMBNQ-UHFFFAOYSA-N	422.868	5.277	30	1	HKEF	
O=C(Nc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1	1857758637	XPAMJFMDOJJPMV-MDWZMJQESA-N	401.853	5.365	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356467623	XWHBTBBUPBKDBB-NNYQNENDSA-N	424.669	7.188	30	1	HKEF	
CC1(C)CC(O)=C(C(=S)Nc2ccccc2)/C(=N/C2CC(C)(C)NC(C)(C)C2)C1	986265	LOVBBJDKLXSQGH-XIEYBQDHSA-N	413.631	5.808	30	1	HKEF	
CCN(CC)Cc1ccc(Cc2cc3cnc(C#N)nc3n2C2CCCCC2)cc1	28958177	GMWDSXUYOQNALT-UHFFFAOYSA-N	401.558	5.241	30	1	HKEF	
C[C@@H](CN1CCCC[C@@H]1CC1CCCCC1)c1cccc(/C(=N\O)c2ccccc2)c1	29412646	ZHHSWJYJBLWAAT-JOOVUHDWSA-N	418.625	6.842	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)F)C[C@@H](O)C[C@@H]1F	38791673	ZCOQGKODTOOFPT-NKMMMXOESA-N	420.628	7.659	30	1	HKEF	
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ccncc34)ccc2Cl)c1	40950723	KKDFGWKNYMTGFQ-UHFFFAOYSA-N	411.248	5.508	30	1	HKEF	
CCOc1ccccc1CN/C(=N\O)c1ccnc(Oc2cccc(C(C)C)c2)c1	72100789	MTOMRVZSZJKYEX-UHFFFAOYSA-N	405.498	5.322	30	1	HKEF	
CCCCn1ccc(-c2ccc(Oc3ccc(C)nc3C)c(Cl)c2)c(C#N)c1=O	84669960	GFOXRHHIZPAJAL-UHFFFAOYSA-N	407.901	5.645	30	1	HKEF	
CCCC/C=C\C=C/C/C=C/C=C/C#CCCCCCCC(=O)CCCOC(C)=O	85645896	MQFYSKCKJUCJJZ-HYPSEFPRSA-N	412.614	7.048	30	1	HKEF	
C[C@@H](C[S@](=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1	95579646	HDPLJSPCIXKOET-BTKLIVRISA-N	413.542	6.207	30	1	HKEF	
N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	96928746	LDWCZATWFDYKAG-UHFFFAOYSA-N	414.446	5.476	30	1	HKEF	
CCCCCC[C@@H](O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	169373391	KIFOOZXIDKFEPQ-GWOPQMJZSA-N	416.602	5.242	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601576	TUXGGEJPICZXLP-SQHAQQRYSA-N	416.517	6.610	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@@H](C[C@H](OC)C(=C)C=C(C)CC=C(C)N=C)OC)OC)OC	2356560697	BNWWMIVGZDLKTC-LWSSLDFYSA-N	407.595	5.290	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356742944	NEYDVBKPEQZSBX-CDGLZPLRSA-N	412.702	7.779	30	1	HKEF	
CC(C)(C)c1cc(/C=N/N=C(\N)c2ccc3ccccc3n2)c(O)c(C(C)(C)C)c1	28568651	SZHLZXBANGQSIC-JFLMPSFJSA-N	402.542	5.275	30	1	HKEF	
COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)/C=C/c1ccccc1	28964544	PKNGEQDEJRDPJZ-KJYWYCLQSA-N	406.522	6.238	30	1	HKEF	
C=C1[C@H](Cc2c[nH]c3ccccc23)CC[C@@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CCC=C(C)C	38497748	MPNUEXKJZLBKEI-ADNQPUJWSA-N	405.626	7.207	30	1	HKEF	biogenic
CCCCCCCCCCCCCC/C=C\CC(=O)NCc1ccc(O)c(OC)c1	43285401	HGYCVGSJANHZQT-MSUUIHNZSA-N	417.634	7.055	30	1	HKEF	
N#Cc1c(-c2ccc(OCc3ccccc3)cc2)ccn2c(CC(F)(F)F)cnc12	45349941	XCHLXDQWONTODB-UHFFFAOYSA-N	407.395	5.557	30	1	HKEF	
CO/N=C/CCCCCCC[C@@H](C)CCCCCCCCCCc1cccnc1	45498775	KVDBUQFJBSBFTP-SJUMRLIPSA-N	402.667	8.134	30	1	HKEF	
CCCCCCCCCCC(=O)CCCCCNc1ccc(C(=O)OCC)cc1	49589269	YEJDIWFPAUWJHV-UHFFFAOYSA-N	403.607	6.936	30	1	HKEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1	137563205	NGVZICUXTBJFIV-VAKBHZBHSA-N	424.625	6.423	30	1	HKEF	
C[C@H]([C@@H]1CC[C@@H](C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	137563807	ZCUMDOJIWYOOIK-NJEWJOSZSA-N	412.614	6.112	30	1	HKEF	
C=CCc1c(O)ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)c1O	587366269	NIPAYEBTGXPBGQ-UHFFFAOYSA-N	423.468	6.463	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587706591	QQWASTMWOSPZBH-CPFSXVBKSA-N	420.166	5.389	30	1	HKEF	
CCCOc1c(C#Cc2cc(Cl)ccc2OC)cc(Br)cc1C=O	587899769	IRSDPXPBZUYRQV-UHFFFAOYSA-N	407.691	5.112	30	1	HKEF	
CCCOc1cc(NC2CCCCC2)c(N)cc1C#Cc1cc(Cl)ccc1OC	587900617	OECFDACQDCBHBH-UHFFFAOYSA-N	412.961	5.864	30	1	HKEF	
COc1ccc2c(c1)[C@@](c1ccccc1)(c1cc3cc(C#N)ccc3o1)N(C(C)C)CC2	962093837	QEAIKPIVJAFYDC-NDEPHWFRSA-N	422.528	5.871	30	1	HKEF	
O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2ccc(F)c(F)c2)n1)c1ccco1	1857612421	FNCIANXPHROCOJ-CSKARUKUSA-N	400.384	6.150	30	1	HKEF	
COc1ccc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)c1	1857654614	ILQNXIFPFRWZIQ-NOVYJZLUSA-N	410.473	5.314	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C)cc4)nc3c2)cc1	1911578746	HMBVESYTLFYHMY-QHCPKHFHSA-N	424.500	5.470	30	1	HKEF	
CCCCCCC(=O)[C@]1(C#N)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1	230512109	DMXDTNNIWFGNDG-HHHXNRCGSA-N	415.533	6.089	30	3	HKEF	
CCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCC(=O)O	102184239	JTFQZKDWOBAOME-VWLOTQADSA-N	412.699	8.424	30	1	HKEF	
CCCCCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@@](O)(c1ccccc1)C1CC1	198937516	JXUXINDCQIGDHH-RSNUWFMFSA-N	412.423	6.593	30	1	HKEF	
C#CCN(Cc1nc2ccc(C)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193272	GNYYPWWRPGJETH-UHFFFAOYSA-N	421.500	5.256	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3c(-c4ccccc4)n(CC)c4ccccc34)c(C#N)c2c1	587642044	IYBPQARGXHGSMO-LJQANCHMSA-N	417.556	7.862	30	1	HKEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC	587802235	QIANBKSBMJTMJD-YEJXKQKISA-N	404.323	5.339	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2cc3cc(Br)ccc3cc2c1	587908841	JGOKMTJGZQNFLS-UHFFFAOYSA-N	421.721	6.817	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356422710	SSLWARVWYFRUNX-RZOIBKJZSA-N	412.614	5.523	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C=C[C@]12O	2356530878	UVNYUMXKLUCIGN-PNZLHGOBSA-N	410.642	6.510	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]21	2356609269	UCFODWZMIGVIHI-AIQBUTJHSA-N	412.702	7.635	30	1	HKEF	
CCC/C=C/C(Br)=C\CCCCCCC/C=C/C#CC#CCCC(=O)O	13379840	PCGVSAVRGNUUGL-DNWNQRQHSA-N	419.403	6.780	30	1	HKEF	
O=C(/C=C/c1ccco1)c1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1	49803675	PFSVITAIYZYBPL-CCEZHUSRSA-N	412.489	5.908	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](C/C=C(\C)CC/C=C(/C)CCCC(C)(C)OC)[C@H](C)C1=O	238781529	CLKKJHWIJFQRRW-SZDOEVOHSA-N	422.606	5.345	30	1	HKEF	
O=C(/C=C/c1cc[n+](Cc2cccc(Cl)c2Cl)cc1)c1cc2ccccc2o1	473151571	QNGVUSSHMSXEHT-CMDGGOBGSA-N	409.292	5.972	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C2=C(OC(C)(C)CC2)c2ccccc21	587483030	QNDSAZQXSJJMEL-AREMUKBSSA-N	418.489	5.088	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545064	GJMMCKTXZJOYTJ-AYPBNUJASA-N	405.837	5.073	30	1	HKEF	
Cc1c(-c2cc(C(=O)O)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626033	PUYLVBJJUNGANP-UHFFFAOYSA-N	405.269	6.018	30	1	HKEF	
O=C(c1cccs1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12	587634395	ZKVJWSMRDKHRFP-UHFFFAOYSA-N	413.289	5.889	30	1	HKEF	
CCC(C)(C)[C@@]1(c2cccc(F)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963201965	HAEJRCAEXFOOPP-XTEPFMGCSA-N	412.552	6.628	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C(=O)OCC)[C@H](C#N)c1cccc(Cl)c1	963237072	GVVSAIJHTKBMEP-CUHUQNRHSA-N	410.945	5.062	30	1	HKEF	
CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@H](C(C)C)C[C@@]3(C(=O)C(C(=O)C(C)C)=C1O)C2=O	1642676439	FWQWMNGULZUTHN-WAJMBDEPSA-N	400.559	5.227	30	1	HKEF	
COc1ccc(/C=C2\C[C@@H](C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1	1772604401	XKCVGAUSEIAHBC-NUFBJHQXSA-N	424.972	6.166	30	1	HKEF	
C=CC[C@@H](C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1	1857754598	LOSGDPAQADCXFX-QGZVFWFLSA-N	408.494	5.439	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C1=O	2356433562	NAXWCXIIGZMBKS-HLJZGZJESA-N	413.602	5.659	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O	2356635693	GROJFWPWXYEXGV-QQGXFTMUSA-N	414.674	6.670	30	1	HKEF	
CCCCCCCC[C@@H]1O[C@@]2(CCCCCCCCCC(=O)O)O[C@H]1CC[C@H]2O	2356720803	KIMHBIAVZVBRQI-YCSHWKNNSA-N	412.611	5.968	30	1	HKEF	
C[C@]12CC[C@H](O[C@H]3CCCCO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC=O)CC[C@@H]12	2356743793	CZNBRGKOCBBHEM-OCRZLEJJSA-N	402.619	6.146	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356791158	GLWGACKMAHGDHI-ACEXSHPGSA-N	414.630	5.315	30	1	HKEF	
CC(=O)O[C@H](CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F	27308495	UZOXGZIPJWPNMB-QGZVFWFLSA-N	423.328	5.345	30	1	HKEF	
COc1ccc(-c2ccc(C)s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1	29312363	POOYJTLALIXWGW-VQHVLOKHSA-N	424.518	5.654	30	1	HKEF	
C[C@@](O)(CSc1ccc(Cl)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1	34801492	RRTYYKXYYLPXBL-GOSISDBHSA-N	410.848	5.712	30	1	HKEF	
Cc1cc(C)c[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cc(C)cc(C)c2)c1	71294224	IHEYQBFSYOKCFW-UHFFFAOYSA-N	422.616	5.159	30	1	HKEF	
COc1ccc(/C=C2\CCC3=CC4(CC[C@@]3(C)C2=O)SCCS4)cc1OC	71329916	MCZWWFZGYZCIRT-CZIOWHBQSA-N	402.581	5.353	30	1	HKEF	
CC1=N/C(=N/N=C(\C)c2nc(-c3ccccc3)[nH]c2C)S/C1=N\Nc1ccccc1	71334485	SFUMOUDCBFLVQZ-SFRBDHLQSA-N	415.526	5.098	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)c(C=O)c3)c2O)O1	95590172	GZSWKPGWWYFCLK-GYAHLDOBSA-N	418.489	5.717	30	1	HKEF	
Cc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1	95591824	KOEMGFJMUFEVHY-HHHXNRCGSA-O	423.492	5.056	30	1	HKEF	
CCCCCCCCCCCCn1c(=N)n(Cc2ccc(OC)cc2)c2ccccc21	377444193	RLCXRQOIOPWJPT-UHFFFAOYSA-N	421.629	6.900	30	1	HKEF	
CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2cccc(F)c12	587635033	GHDQTSDGZJSAJF-LJQANCHMSA-N	400.538	5.380	30	1	HKEF	
C[C@@H](CC#N)[C@@]1(c2cccc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587729391	GRAJIWAAQDPKTC-RDXCRGQUSA-N	405.286	5.055	30	1	HKEF	
CC(C)SCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587897170	SWGPDVXGQGXCIK-UHFFFAOYSA-N	406.378	5.345	30	1	HKEF	
N#CCC[C@]1(c2c(F)cc(C(F)(F)F)cc2F)c2c(F)cccc2C[C@@H]2CCCN21	963095900	DIUZVYRZDZCSQT-YCRPNKLZSA-N	424.388	5.691	30	1	HKEF	
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(OC)cc(CCc2ccccc2)c(C(=O)O)c1O	1772583499	QRWBUAFMONRJFW-RJSQPESZSA-N	424.537	5.090	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5nn(C)cc5C#N)[C@@]4(C)CC[C@@H]32)C1	1772629472	RSCGBXDGEJAMEO-BNCSLUSBSA-N	419.569	5.180	30	1	HKEF	
CC1=C[C@@H]2[C@H](O)[C@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)C(C)=C[C@@H]2[C@@H](CC1)C2(C)C	2356346104	JQVANXRIXMMSKB-MTLRCUFDSA-N	422.565	5.127	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)=CCC[C@@]45C[C@]35CC[C@]12C	2356545812	PFSANOVQTAZHED-SBSUFQFQSA-N	408.670	7.907	30	1	HKEF	
CCCCCCC=CCCCCCCCCCC=CCCC=CCCCC(=O)OC	2356726668	QUSRYXPIYOVNID-UHFFFAOYSA-N	418.706	9.260	30	1	HKEF	
CCOC(=O)[C@H](C)C[C@@H]1[C@](C)(C=O)CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	2356735620	NGQWAZRDNKKWRQ-GMPUPLHRSA-N	404.635	6.440	30	1	HKEF	
Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N\Nc1nc2ccccc2s1	13136307	QAGYGSLBDCVOGB-FBHDLOMBSA-N	402.310	5.543	30	1	HKEF	
CCCCCCCCCCCC[C@@H](CC)C(=O)Nc1c(OC)cc(OC)cc1OC	36349571	CQGWDLIWBJTOAO-HXUWFJFHSA-N	421.622	6.988	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O)O1	43532734	RECPERJVACZKAR-OAQYLSRUSA-N	418.555	6.765	30	1	HKEF	
CN1[C@H](c2ccccc2)[C@H]2CCC[C@H](C2=NOCc2ccccc2)[C@@H]1c1ccccc1	49034111	VMOGHIXUNRFKBX-HNJSLSPMSA-N	410.561	6.404	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O	85589956	RDUKYODUVJPRLK-UHFFFAOYSA-N	411.671	7.399	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCC[C@@H](C)/C=C(\C)C(=O)O	102181400	BXPRTTBUCAXWGA-NPJIAGGLSA-N	408.711	9.475	30	1	HKEF	
C=C(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C	255253147	OHMJORAQKKWFQS-HOCVAGTGSA-N	424.713	8.399	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255281947	XVPOQMASFXVKPP-CWXNXWSXSA-N	412.658	6.590	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)c(C)nn2-c1cccc(Cl)c1	587910199	OEEPRXYOYLHXDU-UHFFFAOYSA-N	408.288	5.444	30	1	HKEF	
COc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2n1	587964564	CQQUEWWNLGIJDO-SPJKPYGUSA-N	423.601	5.903	30	1	HKEF	
CC/C(=N\Nc1nc(-c2ccc(OC)cc2)cs1)c1cccc(Br)c1	653733783	SNMDEHWPWZZKMP-OQKWZONESA-N	416.344	5.807	30	1	HKEF	
CCCCCCCNC(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(C)cc2)cc1	1772573772	KIRNFXYKCHIQIT-UHFFFAOYSA-N	421.610	7.186	30	1	HKEF	
CO/N=C(\c1cc2cc(OC)c(OC)cc2o1)c1ccc2c(c1OC)C=CC(C)(C)O2	1772657332	JVWVNAALKHGVHT-LVWGJNHUSA-N	423.465	5.042	30	1	HKEF	
Cc1sc(N/N=C/CSc2ccccc2)nc1-c1ccc(Br)cc1	1857561939	DWFVAFCEKXXUSR-RGVLZGJSSA-N	418.385	6.071	30	1	HKEF	
C=C(c1ccccc1OC)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1	1857564760	CHJUPYIBOVOJPQ-HFASVGIHSA-N	416.605	7.294	30	1	HKEF	
Brc1ccccc1C(=NNc1ccc2ccccc2c1)c1ccccc1	2356319747	DASCSCXHBXSSQT-UHFFFAOYSA-N	401.307	6.467	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CC=CC(C)(C)OC)[C@H](C)C1=O	2356448634	KHLSTGAGUBFXRF-JAXLGGSGSA-N	420.590	5.121	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=CC=CC=C(C)CCCO	2356589345	FTNZYJHYERPLRL-FXVJXKIMSA-N	412.614	5.975	30	1	HKEF	
CCN1CC[C@](O)(/C=C/c2ccc(C)cc2C)[C@H](C(=O)/C=C/c2ccc(C)cc2C)C1	5845821	XGWSLIVZCZEDGK-BRDWCZOTSA-N	417.593	5.289	30	1	HKEF	
CCC/C=C/C=C/c1cc(C#N)ccc1CO[C@H](c1ccc(C#N)cc1)c1cncn1C	13554093	ZEIRRWOZIKZYIO-ARBUHZORSA-N	422.532	5.839	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	36188821	LHFFYCSBQXAENY-JKPARBBISA-N	413.646	6.221	30	1	HKEF	
CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(Br)cc1C	36349537	YHZJFKDGIPDLFY-UHFFFAOYSA-N	410.440	7.561	30	1	HKEF	
NCc1sc2cc(C#Cc3cccc4c3CCC[C@@H]4N3CCCC3)ccc2c1Cl	72107653	ABEJZYHGASECIA-QFIPXVFZSA-N	421.009	5.886	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	195275823	GMRQFYUYWCNGIN-OFRPZUNFSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)/C=C/c1cc(O)cc(O)c1	222535523	ABJSHYBCYOGNTN-WUKNDPDISA-N	404.591	7.136	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257687580	YMZUQFXEXDFOJX-NWBHJNONSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
N#Cc1cc2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c2cc1C(F)(F)F	587783726	FTMZOSVOOLOMQI-FLIBITNWSA-N	419.406	6.203	30	1	HKEF	
CCCCCCCCC[C@@]1(CC2OCCO2)NCCc2c(Cl)cc(Cl)cc21	963103825	GTLGGZOPKAHEKL-QFIPXVFZSA-N	414.417	6.238	30	1	HKEF	
COc1ccc([C@@H]2CC(=O)C(c3ccc([N+](=O)[O-])cc3)=CN2Cc2ccccc2)cc1	199716860	JIDADKUNUCCAPM-DEOSSOPVSA-N	414.461	5.161	30	3	HKEF	
O=C(O)CCCC#C/C=C/CCCC/C=C(Br)/C=C\Br	31760479	VDRFUGQYPWWVGI-XPRUPYNRSA-N	404.142	5.549	30	1	HKEF	
C(#Cc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)CCN1CCCCC1	34375020	PBNNHHJLMBMBNF-UHFFFAOYSA-N	400.610	5.369	30	1	HKEF	
CCCCCCCCNC(=O)Oc1ccc(OC(=O)NCCCCCCCC)cc1	44264943	CAMCBEDPHQLDAG-UHFFFAOYSA-N	420.594	6.584	30	1	HKEF	
CCC[C@H]1CC[C@@](C)(O)[C@@H]2Oc3c(C(=O)/C=C/c4ccccc4)c(O)cc(OC)c3[C@H]12	59773334	XIYYPYFGGHPNHU-RCSCSQPYSA-N	422.521	5.103	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C	66079278	SRZGQWOHBSWCAT-SYWCRMGDSA-N	424.713	8.399	30	1	HKEF	biogenic
COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C	73223000	QHWMJSSCJIDRQU-UHFFFAOYSA-N	412.411	5.497	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccccc1OCCCC	103993720	AQLVRTAGGVUYGL-HSZRJFAPSA-N	423.553	6.039	30	1	HKEF	
CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	169334160	YPVWFQMZTZDAHH-NPTSLVBXSA-N	403.353	6.188	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	195468697	OXGNVYXRERJVBT-PUHDZGQXSA-N	410.674	6.031	30	1	HKEF	
CCCCCCCCCCCCCCCCCCO[P@](=O)(O)CCCN=[N+]=N	584905060	ZBOFNSYOCJATLZ-UHFFFAOYSA-O	418.583	7.390	30	1	HKEF	in-vitro
CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587164631	YELFAUYGKJOUII-OAHLLOKOSA-N	405.317	5.391	30	1	HKEF	
CCCCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602030	IFGXEXAIDHGXBT-ILBGXUMGSA-N	424.581	7.424	30	1	HKEF	
COCCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cccc(F)c1	587626165	QAHHZOCZJDBYEJ-UHFFFAOYSA-N	405.313	6.201	30	1	HKEF	
C#Cc1cccc(NC(=S)n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)c1	587866347	BCBUZMVZPGQJMX-UHFFFAOYSA-N	415.440	5.194	30	1	HKEF	
CCCCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886751	XSQKYTIGTLJMDL-UHFFFAOYSA-N	418.364	5.663	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc(OC)c1OC(C)C	962948060	DCUAOFXMMVCCDN-CYFREDJKSA-N	404.554	5.706	30	1	HKEF	
S=C(Nc1ccccc1)N1C/C(=C/c2ccccc2)S/C1=N\c1ccccc1	1857566468	YEINBHSKTSWVGB-MXHYXOMCSA-N	401.560	6.161	30	1	HKEF	
C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(-c3ccccc3)n2)cc1	1857590240	MMAJAMZQNABSJZ-UHFFFAOYSA-N	416.480	5.502	30	1	HKEF	
Cc1ccc(-c2cc(C)c(N=c3ccnc(Nc4ccc(C#N)cc4)[nH]3)c(C)c2)cc1	1857630409	LQBLCVLTPIUNBP-UHFFFAOYSA-N	405.505	5.850	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)Cc1ccccc1	2356331942	WIJSFCWRMNIREB-RIJSWXIHSA-N	406.566	5.673	30	1	HKEF	
C[C@@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=CC5=C[C@@H](O)[C@H]4[C@@]3(C)CC[C@]2(C)CC1=O	2356698041	BOZCJWOLHFKZQV-KGTSAPJISA-N	424.581	5.083	30	1	HKEF	
COc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2Cl)cc1OC	40430423	MKAVYZHEKWDPPG-UHFFFAOYSA-N	400.265	5.688	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N1CC[C@H]2CCCC[C@H]2C1	72184593	AFNVMKHUEFMYPT-RKVLKTGESA-N	409.530	5.309	30	1	HKEF	
CCCCCCCCCCCCCCCCO[P@@](=O)(O)OC[C@@H](N)C(=O)O	73390702	DVFFVSCWYBNHJP-GOSISDBHSA-N	409.504	5.013	30	1	HKEF	
C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H]1C[C@H]1C	96902260	PEVBPRIVSRIENZ-CAIFUOAHSA-N	424.669	7.022	30	1	HKEF	
CCOC(=O)C1=C(C)N=C(C)[C@H](C#N)[C@@H]1c1cnccc1-c1cccc2ccccc12	169721754	QGMBGQIXMACLTC-WIOPSUGQSA-N	409.489	5.437	30	1	HKEF	
CCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1	238744637	YITDATAQHCKGJV-UHFFFAOYSA-N	416.602	7.618	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C	255214199	GWOJEBBIUBQRCS-QWKNFYBPSA-N	412.702	7.635	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@H]4[C@@H]([C@]5(C)C=CC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	255271735	UNLHOZSQJSDBQS-VVBAWIGMSA-N	410.598	5.888	30	1	HKEF	
Cc1ccc([C@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1C	299854616	AGVOPBKLIGKNSO-VWLOTQADSA-N	420.512	6.242	30	1	HKEF	
C#Cc1cccc(NC(=S)n2nc(-c3cc(Cl)ccc3Cl)cc2OCC)c1	587858887	CWUNILXESDKFEJ-UHFFFAOYSA-N	416.333	5.482	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2nc3c(Br)ccc(Br)c3[nH]2)cc1	587967611	OXPVBJLXLADJLV-CMDGGOBGSA-N	420.104	5.292	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@]21c2ccsc2CCN1C(N)=O	962703602	MGLVDTPQNMGWDC-ZJZAMOBRSA-N	424.610	5.022	30	1	HKEF	
COc1ccc([C@@]2(c3ncco3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963199653	CNJJVMVQZVVCHC-VPUSJEBWSA-N	421.500	5.098	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@@]12C)C(C)C	2356562869	HEUHMWCGNUTYFR-XFIKVFDZSA-N	410.642	7.273	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356594323	QCFRXSFGCJMQQW-LVBIEINPSA-N	424.669	7.166	30	1	HKEF	
CC(=CCCc1ccoc1)CCC=C(C)CC[C@H]1O[C@@]1(C)CCC=C(C)C(=O)O	2356661351	YQEFIUHWMIOLQP-NOZRDPDXSA-N	400.559	6.634	30	1	HKEF	
N#CC(CCCN1CCC(O)(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1	13674269	JGIWHEIFQXWUGB-UHFFFAOYSA-N	424.588	5.346	30	1	HKEF	
CCCCCCCCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1	43352576	PLKOTEBDGSFRHB-UHFFFAOYSA-N	415.530	6.655	30	1	HKEF	
CCCCCCCc1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O	44281125	FEQRZIOIFJTNCD-UHFFFAOYSA-N	419.352	6.154	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccc(OC)c4ccccc34)cc2=O)C(CC)(CC)C1=O	102808317	AZAFWFJMDAKMPW-UHFFFAOYSA-N	418.489	5.788	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@]1(C)CCc2cc(O)cc(C)c2O1	137465694	GULYYABRTXHFBH-HHHXNRCGSA-N	402.663	8.656	30	1	HKEF	
CO/N=C1\[C@@H]2CCC[C@]1(C)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	169327728	NHQLMOHADVCXBU-VXSHLAKTSA-N	403.353	6.188	30	1	HKEF	
N#Cc1ccc([C@H](Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1	169351608	NQEGNVDGAWDKSE-DEOSSOPVSA-N	407.498	6.228	30	1	HKEF	
CCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	254134794	OZRLDKGFFXKPJG-OGESRWMOSA-N	414.742	8.663	30	1	HKEF	
CC(C)(C)c1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571671	RPGUADPIZYFZRT-BKMJKUGQSA-N	413.473	5.460	30	1	HKEF	
N#Cc1c(-c2ccccc2OC(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12	587623083	YMDVZFIECLTQME-UHFFFAOYSA-N	421.176	5.244	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Cl)=CC(=NCl)C=C2Cl	587702746	FERNGVLKSLALII-ZVHFFGPBSA-N	424.528	5.172	30	1	HKEF	
CC(C)Oc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882722	LBKADHIAEFZIDL-UHFFFAOYSA-N	410.728	5.144	30	1	HKEF	
O=[N+]([O-])c1cccc([C@@H](O)[C@@H]2CCCC/C2=N/Nc2nc(-c3ccccc3)cs2)c1	2178320231	QVWCKFJKSMHDBE-VTQURUOZSA-N	422.510	5.410	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CCCCCCCCCCC(=O)O	2356306894	KPSSWFAXMDAEFC-UHFFFAOYSA-N	422.738	10.010	30	1	HKEF	
CC(C)[C@@](C)(O)C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356324932	VCRVBLLMTMHOEY-XUMRCTFVSA-N	408.626	6.574	30	1	HKEF	
CO[C@H](C=C(C)CCC=C(C)C)CC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O	2356466556	KCDGWQPAHUYVSS-HHHXNRCGSA-N	424.625	7.172	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCC=O)C1	2356762316	RCBMGURCMZBTLG-HMNXQFECSA-N	402.619	6.192	30	1	HKEF	
CCCCCCOC[C@@]12CC3=C(C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	3990020	ZPSHOKYSYZJMRB-PGKCSJMRSA-N	414.586	5.572	30	1	HKEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@H](C(C)(C)O)C2)C(C(=O)C(C)C)=C1O	13406142	PJJKEFBNTHAOBF-SFHVURJKSA-N	416.558	5.119	30	1	HKEF	endogenous,in-man
CC(C)CCC[C@H](C)CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O	27992262	GUYITFKMGQHYEN-STPJHCLOSA-N	413.514	5.563	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(CCCC(C)(C)O)[C@@H](C(=C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	38246190	KWFWTQWAIRCRNT-FYZGZGSBSA-N	414.630	5.625	30	1	HKEF	
CCCCCCCCCCCCOc1ccc([C@@]2(O)NC(=O)c3cnccc32)cc1	73156512	AOLYNRRXNQJSAL-VWLOTQADSA-N	410.558	5.318	30	1	HKEF	
Cc1n([C@@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1	95591823	KOEMGFJMUFEVHY-MHZLTWQESA-O	423.492	5.056	30	1	HKEF	
Cc1ccc(/C(=N/O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)cc1	102897272	PCJYASZOQSTSFI-PNHLSOANSA-N	409.441	6.050	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ccc(F)cc1F	587625146	AIDVXMNGNGDZDT-UHFFFAOYSA-N	422.275	6.044	30	1	HKEF	
CC(C)(C)c1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1	587626270	RGBRWYDJLQIJJF-UHFFFAOYSA-N	410.361	7.042	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735290	VOFKYLJIIMNNCF-NPMXOYFQSA-N	421.313	5.286	30	1	HKEF	
Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)NCCc2c(Cl)cc(Cl)cc21	963114201	XMPAQDWICBWDSG-OAQYLSRUSA-N	416.377	5.765	30	1	HKEF	
COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc(C)cc2)C=CC3=O)c1CO	2356847563	OXRHFFHSQISGRO-UHFFFAOYSA-N	409.485	5.625	30	1	HKEF	
CO/N=C(\C)c1ccc(Sc2cc(F)cc([C@@]3(OC)CCO[C@@H](C)C3)c2)cc1	28760795	IISFWIVBKGZLIF-BVQMKGKOSA-N	403.519	5.388	30	1	HKEF	
C/C(=N\OC(=O)NCCCCCc1ccccc1)c1cccc(-c2ccccc2)c1	58520083	WWSDOQRWRKDFKP-SGWCAAJKSA-N	400.522	6.217	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOc1cc(O)cc(O)c1C(C)=O	64516553	LHIRWFKLBMGVPA-UHFFFAOYSA-N	420.634	7.941	30	1	HKEF	
CCCCCC/C=C\C[C@@H](CCc1ccccc1)CC[C@H](CCN)CCC(=O)O	85505982	CDRLCYYCAGZCRV-DBFYEMIUSA-N	401.635	6.762	30	1	HKEF	biogenic,in-vitro
C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C=C(OC)C3=O	103240365	OOGVVQMYQYWZGB-MBXZGBHRSA-N	424.537	5.503	30	1	HKEF	
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2	169337913	JRBGRHDPQFNTNX-UHFFFAOYSA-N	404.659	7.473	30	1	HKEF	
CCCC/C=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CCC/C=N/C(=O)OC)oc1=O	169718392	YVTMYRDTNPZNJO-GMOJARIWSA-N	417.502	5.332	30	1	HKEF	
CCCCCCCC/C=C/[S@@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O	169729677	KAWSXNOIHIFFOK-FUCFDFLFSA-N	406.544	5.640	30	1	HKEF	
Cc1ccc(Nc2nc(C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1	299868180	RDCBVRBAGNXMMR-UHFFFAOYSA-N	408.552	5.568	30	1	HKEF	
C=CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(F)cc21	587567465	CWFMFXHSLCYOAV-RDGATRHJSA-N	415.420	5.375	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1nn(C(=O)OC(C)(C)C)c2ccc(F)cc12	587916187	FEDXCJBPOYYNNI-UHFFFAOYSA-N	400.837	5.020	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C)c(C)c2[nH]1	587964769	HNAFWDKDNGNADG-UZOVGKRBSA-N	420.641	7.116	30	1	HKEF	
Cc1nc(C(C)(C)C)sc1[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963203860	KVXWLIBXTBJVRZ-NVQXNPDNSA-N	415.606	6.136	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356512468	UQPYXHJTHPHOMM-ZRYGEARHSA-N	416.646	5.539	30	1	HKEF	
C=C(C)[C@@](C)(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356649670	UODUGODPKOETER-SCXBVIMNSA-N	424.713	8.111	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@@H]1C(=O)C=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356796138	MWBUVUHMJPRRJC-VMSBSGONSA-N	412.614	5.811	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	5925645	GHGKPLPBPGYSOO-VJSFXXLFSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1	28101432	UOOBMYPJLQBYNK-UHFFFAOYSA-N	420.574	6.561	30	1	HKEF	
O=C(/C=C/C1=C(/C=C/C(=O)c2ccccc2)CN(c2ccccc2)N=C1)c1ccccc1	29128963	XMBRNDPSBGCEQJ-YWNVXTCZSA-N	418.496	5.667	30	1	HKEF	
CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2	36349387	DPUQIADAQIHYQU-UHFFFAOYSA-N	401.635	7.512	30	1	HKEF	
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@@](C)(OCCCC)NC1=O	49070428	GWCZUVDYXOILJA-YAPPWNKWSA-N	413.602	5.211	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C=O	85568886	BCEGDCBSYBIHTA-UHFFFAOYSA-N	403.695	9.192	30	1	HKEF	
CN[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(=CC3=CC(=O)[C@]12C)CC[C@H](N(C)C)C4(C)C	85956052	GNCZDDWCBNDFIY-KYMWCBQYSA-N	412.662	5.229	30	1	HKEF	
C[S@@+](O)c1ccc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1	95862963	ANMPJJNVRCURIU-LJAQVGFWSA-N	424.546	5.650	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1	102000533	NHQLMOHADVCXBU-IEHNIMGDSA-N	403.353	6.188	30	1	HKEF	
FC(F)(F)c1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(C(F)(F)F)c1	587095417	YCTYBBVIIICYTN-UHFFFAOYSA-N	400.204	5.028	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545067	GJMMCKTXZJOYTJ-NIJIEXERSA-N	405.837	5.073	30	1	HKEF	
C=C(Cl)COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587683228	OFEDYNVHPHMMFK-XCLFUZPHSA-N	424.741	5.517	30	1	HKEF	
C[C@@H](CC#N)[C@@]1(c2cccc(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587733368	QRXKITORUUOFLO-RDXCRGQUSA-N	405.286	5.055	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2cc(NC(=O)OC(C)(C)C)cnc2c1	587907920	XBHYRMVCSDEMPK-UHFFFAOYSA-N	408.885	5.644	30	1	HKEF	
N#CCCCCC[C@@]1(c2ccccc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963183315	BEIFEXGEZGTUIZ-FQLXRVMXSA-N	419.572	6.527	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1sccc1Oc1ccccc1	963192420	JEFRCKOBQAHMFB-AHWVRZQESA-N	422.553	6.753	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356572365	ZFWLTWOZGSIECZ-YTMGNKDFSA-N	422.697	8.153	30	1	HKEF	
CCCCCC=CC[C@@]1(OC(C)=O)C=C(Cl)C(=O)C1=CC=CCCCC(=O)OC	2356577362	BNXCVOWNZJJUQP-HSZRJFAPSA-N	422.949	5.346	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccc(-n2cncn2)cc1	72181734	VNELKWWRMUGSKU-AWNIVKPZSA-N	415.880	5.396	30	1	HKEF	
N#C[C@H](c1cccc(F)c1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73315115	FCSSEUSXAZCKNE-GOSISDBHSA-N	421.834	5.032	30	1	HKEF	
Cc1ccccc1Cn1c(O)c(/N=N\C(S)=N/c2ccccc2F)c2ccccc21	96901621	XSJVYXNQHHZDJN-RQZHXJHFSA-N	418.497	6.544	30	1	HKEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COC2CCCCC2)[C@@]13C(=O)O	101342890	HTRPCIRAWLKKNR-IYMRDBMQSA-N	414.586	5.260	30	1	HKEF	
CCN1C2=CC=C(Cl)C[C@@H]2C(=O)C2=C1C[C@@H](c1ccc(C(F)(F)F)cc1)CC2=O	101474007	HRYLXMPQJRQJAL-CJNGLKHVSA-N	421.846	5.337	30	1	HKEF	
CCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(OC)c1	103287990	VSTQFCLQBUUGGA-NRFANRHFSA-N	401.497	6.395	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccsc1	104083844	SUAXHCWCNIXHKG-ONZPZFSWSA-N	405.585	5.489	30	1	HKEF	
CC(C)Oc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2	169311867	FVRGNLFIXKVFKX-JXMROGBWSA-N	401.506	6.046	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OC(C)C	587483808	LZQMFGRXPAQMLJ-JOCHJYFZSA-N	410.510	5.576	30	1	HKEF	
CCCO[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883910	DFDZRBBPPZMTOS-MRXNPFEDSA-N	404.337	5.191	30	1	HKEF	
Cc1cccc(C(F)(F)F)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892480	IJKGIJQTYVTPGU-UHFFFAOYSA-N	414.254	5.225	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c2nc(C(F)(F)F)cc(Cl)c2c1	587914726	MNATZVVSKDKMMN-UHFFFAOYSA-N	414.185	6.108	30	1	HKEF	
COC(=O)/C=C/c1cc(C)c(Nc2ccc(F)c(Nc3ccc(C#N)cc3)n2)c(C)c1	653726205	XPUMNTVQEWXKJG-IZZDOVSWSA-N	416.456	5.383	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(O)cc1Br	963198919	BFJMSEBUTLMKNB-DHIUTWEWSA-N	419.322	5.367	30	1	HKEF	
CO/N=C(/c1cc2cc(OC)c(OC)cc2o1)c1ccc2c(c1OC)C=CC(C)(C)O2	1772602163	JVWVNAALKHGVHT-YYDJUVGSSA-N	423.465	5.042	30	1	HKEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@H](C)[C@@H]21	1772646031	HNFRQOINAHFFTK-SKRGFDASSA-N	422.443	5.175	30	1	HKEF	
CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](C2CCCC2)C2=C(CCCC2=O)N1	1857586196	VYVLVKWKYPVYCT-HXUWFJFHSA-N	419.352	5.623	30	1	HKEF	
C=C(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(F)(F)F	1857594791	JTJJSHHNWKCXGE-UHFFFAOYSA-N	416.321	5.248	30	1	HKEF	
CCN(CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1	1857772643	ZDBZMDPOTIZOER-PTGBLXJZSA-N	413.517	5.246	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1[C@H](CCCO)CC[C@]12C[N@@]2C4	2356373770	HRDGEDNOAFFCQX-OJSVRCTGSA-N	407.642	5.560	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CCC[C@](C)(O)CO	2356624076	QOWCBCXATJITSI-VKHCPXMCSA-N	416.646	5.706	30	1	HKEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@](C)(OC)C[C@@H]3C2=CO1	2356863029	UPDPKZZTBLSIHI-CYBFYLQESA-N	404.934	5.566	30	1	HKEF	
Cc1ccsc1SC1=C(O)O[C@](CCc2ccccc2)(c2ccccc2)CC1=O	26173048	KCVAVUGEFPXQAM-DEOSSOPVSA-N	422.571	6.393	30	1	HKEF	
O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCCc3ccccc3)c21	26579429	VTXIBOPDHZVEHV-UHFFFAOYSA-N	420.464	5.838	30	1	HKEF	
CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccc(C)cc1)C=CC2=O	28566895	QUNUHOYWLDZMIE-PQACFKHGSA-N	422.521	5.044	30	1	HKEF	
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1cccc(Cl)c1	29487801	RHSJSSPIKGHJRH-KRWDZBQOSA-N	402.976	5.262	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)CSC[C@@H]1O	38791580	PPIYXHMVYOAFHJ-KEUUECTCSA-N	418.687	6.297	30	1	HKEF	
CCCCCCCCCCCC[n+]1c(N)n(CCCc2ccccc2)c2ccccc21	43260882	VHIKFVFEGAEDJO-UHFFFAOYSA-O	420.665	7.065	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23C)[C@H]1CNC(=N)N	49033456	YFYZOMDKMZGTIY-SDIHUKMBSA-N	415.666	5.072	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1	49767197	NOKDZPXAKMDTCT-UHFFFAOYSA-N	423.340	6.305	30	1	HKEF	
N#Cc1cccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)c1	95574774	DEFGFVXXGGVRPV-UHFFFAOYSA-N	413.908	5.256	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21	96271872	ACBMPZRTBKJNKP-NWJXPZESSA-N	401.554	6.280	30	1	HKEF	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2Cl)o1	96272589	PWBWDOHRPGMQQO-FOKLQQMPSA-N	411.870	5.744	30	1	HKEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1	103995435	PPVCYQJSSABLPC-UUZBPDLYSA-N	417.596	5.513	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCC	136772951	LWQCUHJKWNBDGI-LJAQVGFWSA-N	408.799	11.415	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC	138489398	IKJODNNKIXAUSB-LJAQVGFWSA-N	408.799	11.415	30	1	HKEF	
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl	169337884	ZWQRJRCKMMMNDS-UHFFFAOYSA-N	401.486	8.271	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@H](C)C(=O)C[C@@]3(C)CC[C@@]12C	238738089	WSTYNZDAOAEEKG-OCUSLZNMSA-N	420.593	6.422	30	1	HKEF	
C=C1C[C@@H]([C@@H](C)[C@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C[C@]1(C)O	255220543	IYRRXBQAMIZAAC-YCXKJTAQSA-N	412.658	6.280	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	261522489	QGPRPAGWTZZDBC-LCKJKBBVSA-N	416.646	5.635	30	1	HKEF	
N#Cc1ccccc1SCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	586965231	UFIPKCYOFHCIMD-UHFFFAOYSA-N	412.234	5.508	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c12	587060846	OBUKOKLVXAJQOR-UHFFFAOYSA-N	416.271	6.019	30	1	HKEF	
CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cccc1	587881059	KVRPFGCYRBCFDS-UHFFFAOYSA-N	411.332	5.057	30	1	HKEF	
C[C@@]1(c2c(Cl)cccc2[N+](=O)[O-])c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188168	AEOVCMIRCJQWQL-VWNXMTODSA-N	417.896	5.635	30	1	HKEF	
Cc1cc(-c2ccc(C#N)cc2F)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1	1857534923	JITRDWUJQJEPRS-UHFFFAOYSA-N	421.435	5.870	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC	1857591309	REFZSRIEBXIDLE-JCKUYFFHSA-N	424.670	5.811	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C[C@@H](O)CC[C@]34C)[C@H]2C1	2356486675	AAKOISDNEXEACD-MULMOUFSSA-N	412.658	6.712	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C	2356529436	HIDTXJNTPPZHEX-ZSJFQXKUSA-N	424.713	8.853	30	1	HKEF	
CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@@H](C)C[C@H](C)CC	2356553196	RFZOBDFTTBXWAM-KWXIBIRDSA-N	424.754	9.500	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)C=C(C)C(=O)O	2356583393	SJZUAPDAKBPNQS-LOSJGSFVSA-N	408.711	9.331	30	1	HKEF	
CCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(CC)O1	2356715940	XTJJTQLRWAFCJL-JMQGSBJISA-N	416.495	6.306	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356794027	KWNBMSBNWWKDPT-CWQBBFRJSA-N	414.674	6.814	30	1	HKEF	
CCN1/C(=C\C#C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21	1649949	BZGNOUQFHFNZNB-UHFFFAOYSA-N	403.596	6.089	30	1	HKEF	
CCCCS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccccc1	29548048	UUYAJMVASFFXPP-HXUWFJFHSA-N	410.612	5.779	30	1	HKEF	
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CCC3)nc2c1C#N	43152407	PRYAJFUZHCOMHL-IBGZPJMESA-N	400.526	5.083	30	1	HKEF	
Oc1c(/N=N/C(S)=N/c2ccccc2F)c2ccccc2n1Cc1ccccc1	101955776	KKUVBNDJMHSUHC-OCEACIFDSA-N	404.470	6.236	30	1	HKEF	
CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118937317	KEAZWUZFBSXOMV-PMHSSBKESA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc2c(c1O)C(=O)[C@H](c1ccc(O)cc1)CO2	140318133	XLBUATZZGZPIMA-OTWHNJEPSA-N	406.478	5.178	30	1	HKEF	
Cc1c(-c2ccc(OCC(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626042	QDUNDZWVUHVALZ-UHFFFAOYSA-N	423.303	6.825	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C	2356774631	AGPAIMHVURAKMU-MGDWPUMZSA-N	414.674	6.766	30	1	HKEF	
CC(=Nc1c(O)ccc2ccccc12)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356844370	NUDBYZPNYBJKFE-UHFFFAOYSA-N	420.468	5.696	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1	36382254	AFSKVVDYFJHSKK-CYBMUJFWSA-N	414.345	6.263	30	3	HKEF	
C/C=C/[C@@](C#N)(/C=C/c1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C	6019386	MJIPRGAFEPJHRL-DGCSJNIXSA-N	408.438	5.755	30	1	HKEF	
Cc1cc(O)cc2c1O[C@](C)(CC1=C3C=CC(C)(C)O[C@@H]1C(C)(C)CCCC3=O)CC2	13430980	KBFOCGHMSLRJND-IGKIAQTJSA-N	424.581	5.984	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCN	43552883	OLDJFLMQJONFGD-UHFFFAOYSA-N	414.675	5.356	30	1	HKEF	
N#Cc1c(SCc2ccc(C(=O)O)cc2)nc2c(c1C(F)(F)F)CCCCC2	66100490	BUUVARDNHZKADQ-UHFFFAOYSA-N	406.429	5.231	30	1	HKEF	
O/N=C(\NCc1cc(F)ccc1F)c1ccc(Oc2ccc3ccccc3c2)nc1	72183300	YFTMXPKDYDELCF-UHFFFAOYSA-N	405.404	5.231	30	1	HKEF	
N#Cc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1	139096829	CRYLIUPTNARUBQ-UHFFFAOYSA-N	420.497	6.766	30	1	HKEF	
Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccc([N+](=O)[O-])cc1Br	169686833	XXQBTCWBBYEQFF-VXLYETTFSA-N	417.288	5.265	30	1	HKEF	
C=C[C@H](CO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(C)O	238745478	GVLOROQHCGSUDI-WXBIMJPJSA-N	406.607	5.043	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)C=C(C)C)[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	238767868	ZYSFUPUEWMTDAO-NZHHMDKPSA-N	414.586	5.616	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	299804890	OHVJEOXDVIFIPO-BEBLNDADSA-N	413.646	7.037	30	1	HKEF	
CCCCCCC(=O)OC1=C2CC[C@H]3[C@@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@]2(C)CCC1=O	299809908	UZEWWJQTFIVUHF-HQVLYOBFSA-N	414.586	5.929	30	1	HKEF	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cc3ccccc3o2)C2=C(CCCC2=O)N1	1857541486	HGIRXKVNWSMESF-VWLOTQADSA-N	412.489	5.348	30	1	HKEF	
C[C@H](CCC(=O)NO)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3CC[C@]12C	1857558454	GBSNSEDVZHDRTA-KRNRSIDESA-N	405.623	5.318	30	1	HKEF	
CCCCCCCCCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc2c1=O	1857641802	NESPSWHEINWBTQ-UHFFFAOYSA-N	405.586	6.270	30	1	HKEF	
O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3OC(F)(F)F)c2)cc1	1857771086	QPLHNTLJFOOHJX-UHFFFAOYSA-N	412.363	5.267	30	1	HKEF	
C=C(C)[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H]2C(C)(C)CCC[C@@]23C)C1	2356349945	RCKVQCIIGWDRSO-JGUZNYKSSA-N	410.730	9.364	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC(=O)C3=C4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)NC1	2356466896	WHGOIMQNGLTRNW-OXENUEMISA-N	413.646	5.274	30	1	HKEF	
CC(C)=CC=C[C@]1(C)CC[C@]2(O)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)C1	2356508223	SJEIHHJIJLJHOL-UNFRKHOWSA-N	420.593	6.444	30	1	HKEF	
CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356799951	PMUAVWSVFAHDMD-LVBIEINPSA-N	424.669	7.022	30	1	HKEF	
N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc2ccccc12	27525407	ODDAIOJBPFBBQS-OAQYLSRUSA-N	418.968	5.864	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1	38147461	XRKSOXBAHSPUBD-UHFFFAOYSA-N	406.507	5.462	30	1	HKEF	
Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccnc3ccccc23)n1	53229049	JDGLSBSNNUKJRU-UHFFFAOYSA-N	401.473	5.458	30	1	HKEF	
Cc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC/C(=N\O)[C@@]5(C)CC[C@@H]43)C2)cc1	59082925	BHRXWQZRUXOSRP-IUPGVIDCSA-N	421.581	6.313	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](O)[C@H](O)CCCCCCC	85831511	BPXSVKABWOOZIC-SXOMAYOGSA-N	412.743	8.720	30	1	HKEF	
CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(OC)cc3)SC)sc2c1	95594851	ZSJMQXPECPJFAZ-XDHOZWIPSA-N	400.525	5.203	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2ccccc2)/C1=C(/O)OCC(C)C	104008058	WMKAFYWMXYHSSC-AMKZGVKLSA-N	415.533	6.088	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C	255221379	JMTGPYQQNHOZAL-JXYGGNRYSA-N	414.630	5.459	30	1	HKEF	
O=C(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587629901	MXMGALIBIRRKPL-UHFFFAOYSA-N	409.688	6.229	30	1	HKEF	
COc1ccc([C@]2(CCCCCC#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1	962617155	ASWPNXDGOVXEJI-NIYFSFCBSA-N	422.569	5.306	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCCCC[C@@H](C)C(=O)O	2356384276	NSAOXSCITFUJJL-AREMUKBSSA-N	408.711	9.475	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O	2356426722	HSRKDEUTHACTMM-BLNUQBAKSA-N	424.625	5.833	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC[C@H](CC)C(C)C	2356463924	RMDJVOZETBHEAR-VNIGDMRNSA-N	412.702	8.255	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CC	2356523758	DHYHZNDBOUPDGR-MEDFHSSMSA-N	410.686	8.153	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]4(C)[C@@H](O)CCC(C)(C)[C@H]4CC[C@]23C)[C@H]1CNC(=N)N	2356761326	YFYZOMDKMZGTIY-HOVQLISOSA-N	415.666	5.072	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1cc[nH]c1)C3	2356770118	XKESOUCFGAJBIK-NZEIAOOVSA-N	407.642	6.547	30	1	HKEF	
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)c(Cl)c1	40392566	HPPNAVDAMDKUHW-LJQANCHMSA-N	413.322	5.103	30	1	HKEF	
N#Cc1c(-c2ccccc2)c(NC2CCCCC2)n2c(SCC(=O)O)cccc12	40567063	YLIOMSIPBWRDDB-UHFFFAOYSA-N	405.523	5.399	30	1	HKEF	
CCCCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN	103238632	JJFRGZYZFWUNOH-DEOSSOPVSA-N	403.655	5.392	30	1	HKEF	
C=C[C@H](C)[C@@H]1C[C@H](CCCCCOCc2ccc(OC)cc2)O[P@@](=O)(OC)O1	254046656	ISOZFUOBNQPUFC-BIUPMFSESA-N	412.463	5.523	30	1	HKEF	
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(F)cc1	299820152	CMYCNJMRTHPORG-KXVAXBNOSA-N	417.609	7.434	30	1	HKEF	
CCCCCCCCCC[N+](C)(C)CCO[P@](=O)(O)OCCCCCCC	299865383	NPJCUXYPCHQLRR-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(C#N)cc(Br)c2[nH]1	587076175	KHUILNLVZJRNOZ-UHFFFAOYSA-N	412.678	5.012	30	1	HKEF	
CCCCCCCC1(CCCCCCC)CC(=O)c2ccc(O)c(CCC)c2O1	587488074	HSOMGFCTXSGBBK-UHFFFAOYSA-N	402.619	7.770	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873927	PYICUUMYOFSVJF-UHFFFAOYSA-N	414.565	7.916	30	1	HKEF	
COc1cc(/C=C2\CC/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)ccc1O	653770075	ZOQLKLNUSWLAOV-UYSZGSBFSA-N	424.294	5.475	30	1	HKEF	
CCCCC[C@@]1(c2ccc(O)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196825	RNEGLVLWUKIQOU-VSGBNLITSA-N	410.561	6.339	30	1	HKEF	
C[C@H]1C[C@H]2C3=CC=C(c4cncc(C(F)F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	1772587458	FOAYLVYKWKLLQD-BAWYWZRMSA-N	409.520	6.711	30	1	HKEF	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cc3ccccc3o2)C2=C(CCCC2=O)N1	1857541485	HGIRXKVNWSMESF-RUZDIDTESA-N	412.489	5.348	30	1	HKEF	
O=C(/C=C\Nc1cnc2ccccc2c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12	1857764212	URHYSXJBOZSGRJ-SEYXRHQNSA-N	424.891	6.011	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C(=C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C	2356444299	RJRCACRXYJZOGV-HYLZUXGLSA-N	410.686	7.865	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CC(=O)c1ccc(OC)c(OC)c1	2356798504	PJFCWSXDQWVRLI-UHFFFAOYSA-N	416.646	8.314	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2CC(=O)C(CO)=C[C@]21C	2356802527	SIYQKRIMGYNHRL-QKHSDJEFSA-N	416.602	5.085	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1cnn(-c3ccccc3)c1N2	6482373	GGKVGSFKHSTURK-MPZQPJSYSA-N	401.554	5.331	30	1	HKEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@@H](CC1CCCCC1)n1ccnc1	13738904	RYKVOMMKBDCDOB-CQGYNDIISA-N	403.567	5.602	30	1	HKEF	
CCCCS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccccc1	29548042	UUYAJMVASFFXPP-FQEVSTJZSA-N	410.612	5.779	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O	33940333	XILGKUFKDWNZBF-FUARUQEFSA-N	418.662	5.618	30	1	HKEF	
O=C(/C=C/c1ccc(SCCCCCCN2CCOCC2)cc1)c1ccccc1	40916353	UZIZMICXRLASHL-NTCAYCPXSA-N	409.595	5.567	30	1	HKEF	
CCCCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C	96932778	VPENQUCADDAHGH-UHFFFAOYSA-N	405.713	5.483	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl	169332821	GWYYWXATCLZJHC-UHFFFAOYSA-N	423.149	9.178	30	1	HKEF	
C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	211306678	COSGWTXZXLYRNL-YWRXSOOUSA-N	403.566	5.305	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255211920	GFGFAMNBRXAQGB-VIMGZDSWSA-N	414.630	5.714	30	1	HKEF	
C(#CCO[C@H]1CCCCO1)CCCCCc1nc2ccc(Oc3ccccc3)cc2[nH]1	586909603	HDOQXUHNWXUXHF-AREMUKBSSA-N	418.537	6.005	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328419	AJDBXPIKRCWRKN-RKPBBICVSA-N	419.427	5.475	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587768982	FQLVCOCSPYKEIZ-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2cc(C(=O)O)ccc2OC)cc1	587907425	LUXKNUDSMQPIFB-UHFFFAOYSA-N	422.864	5.034	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3c2n(CCC#N)c2ccccc32)N1	962962457	VUDRVUOJIPJZTD-XRHLQHRESA-N	408.549	5.540	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)c(F)c2)nc2sccc12	1857539387	VVLMVJRFWZDMMA-UHFFFAOYSA-N	415.453	5.148	30	1	HKEF	
C=C1[C@@H](CC=C(C)C)C(C)(C)CC[C@@H]1Cc1c(O)cc(O)c(C(=O)[C@@H](C)CC)c1O	1857545471	ARVDHDNBOQWCOD-ILZDJORESA-N	414.586	6.540	30	1	HKEF	
CC(=O)OC=CC(=COC(C)=O)CCC[C@@H](C=O)CCC=C(C)CCC=C(C)C	2356508224	DCQMGZPVUPLZDY-QHCPKHFHSA-N	404.547	5.969	30	1	HKEF	
CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356603705	MHRFLGDBPPPYBG-DCVNZKIGSA-N	408.670	7.785	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@]2(C)[C@@H]1Cc1c[nH]c2ccccc12	2356643447	SYFJYRUTNACAQV-ZCHCROJCSA-N	405.626	7.207	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1C=CC=CC1	2356850680	PSGWFNDGPCPVIM-DAANFHMWSA-N	423.597	6.050	30	1	HKEF	
Cc1nn(C)c(Oc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1	28477047	FHSXBSFPUPCYGM-OPEKNORGSA-N	423.822	5.744	30	1	HKEF	
Cc1ccc(/N=C2\CSc3nnc(-c4cc(F)c(Cl)cc4Cl)n3N2)c(C)c1	40394426	PUIKOTKXBJMDRA-UHFFFAOYSA-N	422.316	5.387	30	1	HKEF	
CO/N=C(/C)c1ccc(/N=c2\cc(/C=C/c3ccccc3)[nH]c3c(OC)cccc23)cc1	45339189	JANQAYVCSUAVDD-UWZSSHAKSA-N	423.516	5.950	30	1	HKEF	
CCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC	136830455	CLFARDZXUOCEGI-UHFFFAOYSA-N	422.826	11.805	30	1	HKEF	
CC(C)[S@+](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	253632995	KALVPLHXPXPTAM-GKVHQYADSA-N	419.739	6.609	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@]1(C)C(=O)C(C)=C(O)C(C(=O)O)=C1C	535385294	BAJLPQKQXYOBIY-TXYFWDDTSA-N	400.559	6.618	30	1	HKEF	in-vitro
Cc1ccc(-c2cc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c3cccc(Cl)c3n2)o1	587082522	QWQKSKPAJVGCJQ-UHFFFAOYSA-N	419.271	6.525	30	1	HKEF	
CCCCOc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br	587191250	WMWMQRAAMKBIMU-UHFFFAOYSA-N	402.292	5.055	30	1	HKEF	
CCCCCCCCCCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446013	RIJTZPDIHNURQX-UFHPHHKVSA-N	420.593	7.259	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(CC#N)s1)CC2=O	587495755	STRIRUHOCGTIQC-XMMPIXPASA-N	403.503	5.381	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2ccc(Cl)cc2)N1	587705548	YGFAMQIMUVKMGJ-KOXAJKMWSA-N	407.714	5.298	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587706593	QQWASTMWOSPZBH-UHLUBPPHSA-N	420.166	5.389	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587729502	CSIPXGFLBZNMSW-WIEQDCTASA-N	401.323	5.224	30	1	HKEF	
Cc1nc(-c2ccccc2)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897866	YKSSIRKKAOQDFR-UHFFFAOYSA-N	415.345	5.136	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)C[C@@]3(C)CC[C@]12C	2356665194	XOUWCSMOIZGDDL-DLYPGROJSA-N	406.566	6.032	30	1	HKEF	
C=C(C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)[C@@H](C)C(C)C	2356788104	BWQQOFWCYVZBIC-CGAANGAJSA-N	412.702	7.801	30	1	HKEF	
CC/C(=N\CCc1c(C)[nH]c2ccccc12)C1=C(O)C[C@H](c2ccccc2)CC1=O	12418189	LXBUJDXSQITVNG-AZINHNKBSA-N	400.522	5.829	30	1	HKEF	
CCCCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1	44324291	KLTRHGZNGVCUOR-UHFFFAOYSA-N	422.525	5.695	30	1	HKEF	
CCCCCCCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1N	66113025	WZSBZWQNJDUPLC-UHFFFAOYSA-N	403.614	7.720	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C2CCCCC2)cc1	95572155	WLOLRNNJUOVPAF-QHCPKHFHSA-N	407.554	5.511	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C(F)(F)F)c1	104118353	OFNOQBXWWBTNCU-ONZPZFSWSA-N	407.432	5.713	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	119252070	NEYDVBKPEQZSBX-WMGMAJPTSA-N	412.702	7.779	30	1	HKEF	in-man
CCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)O	142393429	YHXOHSGQSCWMJB-UHFFFAOYSA-N	406.563	6.389	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccccc2-c2ccc(OC)c(OC)c2)cc1OC	299868583	RWAXSGYWOUIMSS-FMIVXFBMSA-N	404.462	5.284	30	1	HKEF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)cc2F)c1	587142796	DGURIJKQYPTOMJ-UHFFFAOYSA-N	413.239	5.618	30	1	HKEF	
N#Cc1cc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1C(F)(F)F	587148740	FLDWJLBWPLZBBS-HXUWFJFHSA-N	410.374	5.794	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)n2)c1	962716788	WCFPEHXLEYGIPN-UQBPGWFLSA-N	415.537	5.212	30	1	HKEF	
CC(C)(C)[C@@]1(Cc2nc(O)cs2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963199285	XIMDAZPZHPYJPX-PXDATVDWSA-N	417.578	5.456	30	1	HKEF	
CCC1=C(OC)C(CC)(CC)c2oc(-c3csc4cc(N)ccc34)cc(=O)c2C1=O	1772642158	VVDALNBKUYPUFS-UHFFFAOYSA-N	423.534	5.668	30	1	HKEF	
CC1(C)O[C@@]23CC[C@]4(C)c5cc6[nH]c7ccccc7c6cc5CC[C@H]4C2=CC(=O)[C@H]1O3	2356324897	LXVZDJWVNOXLAL-PWXWPJMESA-N	413.517	5.334	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(O)=C(C)C(=O)C3=O)[C@@]1(C)CCC[C@@H]1C	2356342775	GLYMAVAIGBFVIQ-GOUOMZSGSA-N	424.537	5.648	30	1	HKEF	
CC(=CC=C[C@H](C)[C@@H]1C[C@H]1CCCC(=O)O)CCC[C@@H](C)CC#CBr	2356393881	WCOJTKTTYBPGPG-MHTWAQMVSA-N	409.408	6.568	30	1	HKEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12	2356464782	TVJNNVZCBNICJU-ONTLXTELSA-N	402.531	5.387	30	1	HKEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1[C@H]1C=C(C)CC[C@@H]1C(C)C	2356670265	HFZKMAAAZSRYAY-UXHICEINSA-N	406.522	6.098	30	1	HKEF	
CC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)C)[C@H]12	13781944	HEXSDPGADCPCJN-GPFMIDLRSA-N	412.702	8.233	30	1	HKEF	
CCCCCCCCCCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21	42889690	JKEMKBJYINTSCQ-LNVKXUELSA-N	413.602	6.983	30	1	HKEF	
CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)OC)cc1	43504665	ILLXRGZNLDKUQQ-UHFFFAOYSA-N	424.603	5.450	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCCC)c(OC)c1	103543595	SMVSONZWHMWUOH-HSBRJCCXSA-N	413.514	5.245	30	1	HKEF	
CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	103995741	VOPMJYNXFPSWKC-SRIJWZPRSA-N	418.331	5.601	30	1	HKEF	
CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1	104071371	UUDKUAMQUHCADE-HSBRJCCXSA-N	413.514	5.333	30	1	HKEF	
CCCCCCCc1ccc(C(=O)NCC(=O)N[C@H]2CCCc3ccccc32)cc1	136823738	ZZSRKSMPHPUYRC-DEOSSOPVSA-N	406.570	5.123	30	1	HKEF	
CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C/CCCC(=O)OC(C)C	169692593	XXUPXHKCPIKWLR-OESMVALRSA-N	424.622	5.122	30	1	HKEF	
CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C#N)cc4F)ncc3o2)CC1	204940638	IGCNETPUQDKPDH-UHFFFAOYSA-N	421.472	5.620	30	1	HKEF	
COc1ccc(-c2ccccc2C(=O)/C=C/c2ccc(Br)cc2)cc1OC	299857812	DAUDBOITWKAAAB-UKTHLTGXSA-N	423.306	6.029	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326615	CPWWRGFXXJYMCF-BPUDTRNYSA-N	421.855	5.610	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C/c2ccccc2)cc1	587883245	CHNBCILUZMVRBE-DHZHZOJOSA-N	420.339	5.874	30	1	HKEF	
CCCCCCCCCCCCc1ccc(C#Cc2cc(Cl)ccc2OC)s1	587920736	MQUNZLRHBDSOEV-UHFFFAOYSA-N	417.058	8.273	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(Cc3ccccc3Oc3ccccc3)nc2c1	587949543	WJNGZMDNKRJVEX-UHFFFAOYSA-N	404.267	5.580	30	1	HKEF	
Cc1cccc2c3c([nH]c12)[C@@]1(CC3)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188482	JUJSXRHSYVRTHB-LEAFIULHSA-N	403.529	5.789	30	1	HKEF	
C[C@@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356457703	ZCUMDOJIWYOOIK-WFKQDTKPSA-N	412.614	6.112	30	1	HKEF	
Clc1ccc(CO/N=C\c2c(-c3ccccc3)nc3n2CCS3)c(Cl)c1	8577963	SFSRKURQYUVABX-JJFYIABZSA-N	404.322	5.513	30	1	HKEF	
CCCCCCCCCCC1(C(=O)Nc2c(C)ccc3c2OCCC3=O)CCCC1	36349912	FPVAONXMTAGWGU-UHFFFAOYSA-N	413.602	6.990	30	1	HKEF	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)c2c3n(nc12)[C@@H](c1ccccc1)CCN3	40393086	YYZFDRAOYNOITO-HXUWFJFHSA-N	418.422	5.999	30	1	HKEF	
C=CCCN1CCC(N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1	45254256	LYRPGZVFVJKODV-UHFFFAOYSA-N	421.585	5.053	30	1	HKEF	
CCCCCCCCCCCCOc1ccccc1[C@@]1(O)NC(=O)c2cnccc21	73169243	AGYBMBFXBIXTJT-RUZDIDTESA-N	410.558	5.318	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1	85967199	RATVVPKFLMJAST-SANMLTNESA-N	408.711	9.294	30	1	HKEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]12	255215456	HHXYJYBYNZMZKX-KQEFEGKKSA-N	410.730	9.054	30	1	HKEF	
C=C(CC)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255258451	PEBXFOSFPJRLMA-MJNUOZQOSA-N	424.713	8.255	30	1	HKEF	
FC(F)(F)Oc1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2cc1Br	587090108	LUDXSPGQYZLNJO-QMMMGPOBSA-N	415.490	5.147	30	1	HKEF	
COC(=O)c1c(Cc2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625493	IUQARCWFOLPZRL-UHFFFAOYSA-N	419.296	5.722	30	1	HKEF	
CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C(=O)O)cccc12	587637232	FSDDJDLCJUBRAZ-UHFFFAOYSA-N	413.289	5.384	30	1	HKEF	
CN(c1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883237	BSYCBUVOISMHBB-UHFFFAOYSA-N	423.343	5.472	30	1	HKEF	
CCCCCCc1ccc2c(c1)Cc1cc(C#Cc3cc(Cl)ccc3OC)ccc1-2	587908644	DVCSRUAFBVXAND-UHFFFAOYSA-N	414.976	7.442	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)nc(-c3ccccc3)c2c1	587908916	LZJUZADTJWJOJZ-UHFFFAOYSA-N	405.284	6.012	30	1	HKEF	
COC(=O)CC[C@@]1(C)CCCC[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963193182	LFNFRPOCJZYBKD-ZRJLEYOISA-N	416.565	5.538	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\n1cnc2ccccc21	1857572806	RQMLIEVOALQCSP-DBGPBESOSA-N	403.570	5.564	30	1	HKEF	
CCCCCCCCC[C@@H](C)C=CCC(=O)NCCCN(C)CCCCN(C)C	2356318098	REPZVFPZZXRMMQ-XMMPIXPASA-N	409.703	5.489	30	1	HKEF	
CC(C)Oc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)CC(C)(C)C2	5045046	KEAQCLQYKMKEOU-JOCHJYFZSA-N	407.554	6.287	30	1	HKEF	
CC(C)=CCc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c2c1OC(C)(C)C=C2	13376256	XQZPGKOIRKWRAA-RMKNXTFCSA-N	418.489	5.710	30	1	HKEF	
C[C@](C#N)(COc1c(Cl)cccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1	29044038	CPMHIXQBQAFCID-KRWDZBQOSA-N	417.214	5.103	30	1	HKEF	
CO/N=C(/COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)c1ccc(F)cc1	40402263	AXYAFZHFUIASBL-QLYXXIJNSA-N	403.409	5.029	30	1	HKEF	
CCCCCCCCCCCCCCCCO[P@](=O)(O)COCC[N+](C)(C)C	43382045	OEPSQMXBYINFSC-UHFFFAOYSA-O	422.611	6.350	30	1	HKEF	
CCCCCCCCCCCCCCCCN(CC)c1ccc(C(=O)OCC)cc1	43599208	BXTRQUXTYDYJCX-UHFFFAOYSA-N	417.678	8.171	30	1	HKEF	
CC1(C)Cc2cccc(Oc3ncccc3/C(=N/O)N3CC[C@H]4CCCC[C@H]4C3)c2O1	72182563	WZADJIZMKWUKFK-ZOTDQGPOSA-N	421.541	5.235	30	1	HKEF	
CCCCCCCC[C@H](CCC/C(=C/C(=O)O)CN=C(N)N)Cc1ccccc1	85510490	PBZPBRHFADUMCI-QUPCICMCSA-N	401.595	5.051	30	1	HKEF	biogenic,in-vitro
CCCCCC/C=C/CCCCCCCCCCCCCc1cc(O)cc(O)c1	85831099	XCCWOQKGKACPQL-BQYQJAHWSA-N	402.663	8.848	30	1	HKEF	endogenous,in-man
CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)cc1	103541487	LRFDIDYTTLVFLZ-GFXBCDTMSA-N	410.267	5.031	30	1	HKEF	
CCCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169322434	RKAMGZGOYLPRMT-WZKQXZRJSA-N	413.602	5.833	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)[C@H](C)CC)[C@@H]1CC[C@@H](C)CC(=O)O	238743978	RQWZFXGPOPKSEZ-COZKWSFWSA-N	406.607	6.246	30	1	HKEF	
CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(N)=O)CC2	299862214	JJHMNYBJUFFPGG-UHFFFAOYSA-N	417.597	6.414	30	1	HKEF	
N#Cc1cc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1C#N	587070162	SPHXQIQETTZJGO-RGEXLXHISA-N	408.892	6.133	30	1	HKEF	
C=CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587622798	TZGDYAWHHQOTBX-UHFFFAOYSA-N	420.232	6.221	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21	587810903	DQTCMCRZVBTJQW-AZZJSKFUSA-N	410.415	7.035	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1CC1CCN(Cc2ccc(F)cc2)CC1	587947028	QOOHHWLEIBMDMM-UHFFFAOYSA-N	420.528	5.477	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2nc3cc(Br)c(Br)cc3[nH]2)cc1	587966603	JKJXSTFVEKFLMW-VOTSOKGWSA-N	420.104	5.292	30	1	HKEF	
CC1=C2C[C@@]34C[N@]5C[C@]56CCC[C@@H]6CC#CC[C@]3(C)[C@@]2(CC1)[C@@H](C)CC41CCCC1	2356365015	DBNBNXKAZUWOBU-UQGOCTQLSA-N	403.654	6.731	30	1	HKEF	
CC(C)=CCc1c(O)cc2c(c1O)C(=O)C(=Cc1ccc(O)c(O)c1CC=C(C)C)O2	2356658446	SFSKUBOZWLSXOU-UHFFFAOYSA-N	422.477	5.143	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356742946	NEYDVBKPEQZSBX-QJDCVVMWSA-N	412.702	7.779	30	1	HKEF	
COc1cccc(-c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)c1	13859727	DGHUHVYLIIFSFY-UHFFFAOYSA-N	400.481	6.821	30	1	HKEF	
CCCC/C(C)=C/C=C(\C)C(=O)c1ccc([C@H](C)CC/C=C/NC(=O)OC)cc1O	28952582	TYEBRVIJPLBJTP-CVWBHGKBSA-N	413.558	6.411	30	1	HKEF	
CCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccc([N+](=O)[O-])cc12	38158681	GUIUXUZXFFAVFS-UHFFFAOYSA-N	402.491	5.888	30	1	HKEF	
CCCCCCCCC[P@](=O)(OCC)OCCN1C(=O)c2ccccc2C1=O	43356680	HDPSGQGNMQXEQG-NDEPHWFRSA-N	409.463	5.279	30	1	HKEF	
CCCCCCC/C=C\CCCCCCCCC(=O)O/N=C/c1ccc(F)c(F)c1	43552840	BUQQWANKKIFMIL-UPKWKKJBSA-N	421.572	7.879	30	1	HKEF	
C#Cc1cccc(NC(=O)[C@H](CC2CCCCC2)Nc2ccc(C#N)c3ccccc23)c1	45227031	NERQBTAIACVTGH-MHZLTWQESA-N	421.544	6.082	30	1	HKEF	
COc1ccc(CO/N=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1	58603145	BIQBOHZRRUQEKM-NJNXFGOHSA-N	412.272	5.516	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@@H]2CCc3ccccc32)cc1C	72182716	ZHTWUKAXHJCXNI-OAQYLSRUSA-N	419.550	5.626	30	1	HKEF	
N#Cc1cc(Cl)c(-c2nc3c(F)cnc(NC(=O)C4CC4)c3s2)c(Cl)c1	114603213	ZIGVQRSXWYHSPE-UHFFFAOYSA-N	407.257	5.024	30	1	HKEF	
O=C1CC2(CCCC2)CC2=C1[C@H](C1C(=O)CC3(CCCC3)CC1=O)c1ccccc1O2	169720947	XVXPDHYFKLPDJW-QHCPKHFHSA-N	418.533	5.449	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC[C@@H](C)CCOC(=O)[C@H](C)CC	238758176	WDHDQGPZLACMBC-IPNDNGCQSA-N	406.607	6.246	30	1	HKEF	
CC(=O)OC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O	253782613	SQMKZWUACDCBHB-JCNLHEQBSA-N	408.881	5.510	30	1	HKEF	
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(O)cc1	299821494	FOVLZGUYOFEILT-VBOQVSJCSA-N	415.618	7.000	30	1	HKEF	
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(C)cc1	299823159	KJTGLPYHKWPKGM-FDAGSANISA-N	413.646	7.603	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12	587070646	XYSASOCVTWAWPX-ATVHPVEESA-N	419.315	6.310	30	1	HKEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C	587341194	WPTNGYMBBQKMKF-ILBGXUMGSA-N	401.437	5.316	30	1	HKEF	
C=CCc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587359834	ZYVSDBQCQYAHLL-NOZRDPDXSA-N	404.437	5.240	30	1	HKEF	
CCCCCCCCCc1[nH]c2cc(Cl)c(F)cc2c1C(=O)N[C@H]1CCOC1=O	587631396	LAXSXORGNKGICU-SFHVURJKSA-N	422.928	5.299	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(O)cc2)cc1	587883547	NVDVXJWUZDUBDV-UHFFFAOYSA-N	410.300	5.076	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O	653690512	OWMIMAVVSLLYQH-UHFFFAOYSA-N	412.570	7.009	30	1	HKEF	
COc1ccc([C@@]2(c3ccc(C#N)cc3)c3cc(OC)ccc3CCN2C(C)C)cc1	962085831	BLTSKLIKAWCFGY-MHZLTWQESA-N	412.533	5.134	30	1	HKEF	
Cc1ccc([C@]2(C3CCCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963189664	LVZXSLTZODLBGS-URLMMPGGSA-N	406.573	6.552	30	1	HKEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1C[C@@H]3OC(=O)C(C)=CC	2356392893	SFTHOMYEOSTHOE-XWSBJIKESA-N	400.559	5.528	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	2356737249	GATMSTNVKBBVAI-VVEMYMMMSA-N	406.654	7.993	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@]2(C)[C@@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356871701	NEBNSMXNXAJNMI-FJIJVGMHSA-N	422.641	5.960	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1[C@@H]1C=C(C)CC[C@@H]1C(C)C	5883411	HFZKMAAAZSRYAY-RMZNPGBWSA-N	406.522	6.098	30	1	HKEF	
CCCCCCCCCCCCCCN[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	14175174	SJHLKUDCBZZUEE-DHIUTWEWSA-N	408.583	5.280	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	14720247	ZYOCVAPRXVCQQR-XOQZZAHOSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
CCCCCCCC/C=C\CCCCCCC[S@@](=O)c1ncc(-c2ccco2)o1	34803620	WCESFWGIPQCTIR-FGCCJYTBSA-N	419.631	7.690	30	1	HKEF	
CCCCC1(NC(=O)[C@H](CC(C)C)Nc2ccc(C#N)c3ccccc23)CCCCC1	45339069	KYJOLURRFAMUGC-VWLOTQADSA-N	419.613	6.547	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@]5(CC[C@@]43C)O[C@@H]5C(=O)c3ccccc3)[C@@H]1CC[C@@H]2O	73162993	CXDHYVJMVZHCMW-MTWNYLHKSA-N	406.566	5.331	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(C)cc2)cc1	95572831	HSALWRJJXOBGAC-DEOSSOPVSA-N	415.533	5.439	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2O)O1	95588428	LTAKVJGGIYPVGK-CUVMYHFPSA-N	419.477	6.107	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1	103886189	YVILONWXJXALGN-KJHJVXMBSA-N	403.478	5.247	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(/C=C\C(=O)NO)n(C)c3)c(-c3ccccc3)c2c1	587640906	CNUUBZVVYOQHRK-MOJYJUKOSA-N	413.521	5.873	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587693993	GCYHZRIIWCXRDB-WYRIXSBYSA-N	410.714	5.430	30	1	HKEF	
CCC(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)=C(C)C	2356437081	FXMHKRCCZPFADB-XUUIAZDISA-N	408.670	8.073	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@H](C)CCCCC(C)C)C(=O)[C@@H](C)[C@H](C)C1	2356576403	ZHVMTWBQNOFIAG-CXVLRBCMSA-N	418.750	9.403	30	1	HKEF	
CC[C@H](C)C(=O)C=C(O)[C@]1(CC=C(C)C)C[C@@H]([C@@](C)(O)CCC=C(C)C)OC1=O	2356725738	SHEGYJDJXRYPJS-OPEMAFOOSA-N	406.563	5.199	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356742945	NEYDVBKPEQZSBX-JEBXEDTKSA-N	412.702	7.779	30	1	HKEF	
N#Cc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)cc1	29127388	CLUPBDKOINXCPR-UHFFFAOYSA-N	412.474	5.085	30	1	HKEF	
CSc1ccccc1[C@@H]1Nc2cc(C)ccc2NC2=C1C(=O)CC1(CCCC1)C2	43012212	JAGBDJWFJCMSEX-DEOSSOPVSA-N	404.579	6.473	30	1	HKEF	
C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1	45339291	AHSPCWCKKHRZAG-WHVOXNPRSA-N	410.514	5.110	30	1	HKEF	
Fc1ccc(COCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1	64526966	ZCCHECPDZHSUJZ-UHFFFAOYSA-N	404.466	5.341	30	1	HKEF	
CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)Cc3ccccc3)CC2)cc1	102930589	FXOCWWWYLPHRCJ-ISILISOKSA-N	406.678	7.892	30	1	HKEF	
C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\C=C\c1cccs1	221679591	KTOADSLZMISDOR-XQQYXUEWSA-N	411.983	6.274	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CCC5=C(C(=O)CCC5(C)C)[C@]4(C)CC[C@@]3(C)[C@H]2C1	238757411	WBPZBQQWODTWOX-TZXWOXNFSA-N	424.713	8.521	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328184	BGWDWADWZJIACF-ZFNHMYRTSA-N	419.427	5.475	30	1	HKEF	
N#CC[C@]1(c2ccc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587378891	WSHAQCBVNTVIBZ-TZIWHRDSSA-N	413.857	5.414	30	1	HKEF	
C=CCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc21	587734458	RRHXWFNHGNXUGP-QKVFXAPYSA-N	417.297	5.492	30	1	HKEF	
CC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1CC(C)C	1772656328	TUZZIPHWKWAVFD-CNUHXMMFSA-N	402.542	5.397	30	1	HKEF	
C=C[C@H](C)[C@H](CC)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512779	DPYKOZVWDOMMAH-FGFMAJRNSA-N	412.702	7.801	30	1	HKEF	
C=C(C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@@H]2C(=CC=C3C[C@H](O)CC[C@H]3C)CCC[C@@]12C	2356601048	HEPWAFXYDHPNFE-CFDNVXEASA-N	416.646	5.705	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCCN5CCCCC5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	5845569	LICAVYSKUFHUEP-OHOWGQSCSA-N	414.634	5.169	30	1	HKEF	
Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1cccc(-c2ccccc2)c1C	28467829	WENTYROEIULDQI-WPWMEQJKSA-N	411.505	6.047	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(F)c2ccccc12	40919155	LFYNJSCSZFJKFZ-NMWGTECJSA-N	402.560	5.897	30	1	HKEF	
C=CCN1C(c2ccccc2)=Cc2nc3ccccc3cc2[C@H]1C(Cl)(Cl)Cl	49047004	ZEUGAAGFNBZUFU-NRFANRHFSA-N	415.751	6.646	30	1	HKEF	
COc1ccc([C@](C#N)(CCCN(C)CCCc2ccc(O)cc2)C(C)C)cc1OC	64379374	YMYZOCBBTKXUKN-SANMLTNESA-N	424.585	5.172	30	1	HKEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)=C(O)C1	101200016	FNWYJXXSBAYSHZ-IBGZPJMESA-N	400.902	5.660	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)O	102182117	CAALPBCGPHIIHA-FPLPWBNLSA-N	422.738	10.010	30	1	HKEF	
C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137558539	OQEPDPMGQCDEFJ-SHONWSSPSA-N	408.670	7.929	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1	587571530	LQVYRBAABCZMMY-RPLLCQBOSA-N	419.436	5.634	30	1	HKEF	
CCCc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587729574	CXVRUUXVQQGCCV-SPLOXXLWSA-N	401.323	5.232	30	1	HKEF	
CCCO[C@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885313	YSNADRREDIAQGH-JOCHJYFZSA-N	418.364	5.582	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SC(F)F)cc1	587892110	KTZOMEDTLRJGTO-UHFFFAOYSA-N	400.277	5.019	30	1	HKEF	
COc1ccc(Cl)cc1C#C/C=C1/CC[C@@H](c2cccc3ccccc23)C(=O)O1	587899433	DBEBKQUNYKPQGM-JSLUTMEDSA-N	402.877	5.858	30	1	HKEF	
CCOc1nc(-c2cc3ccccc3o2)cc(-c2ccc(Br)cc2)c1C#N	653719923	QXDZUXJNICFELJ-UHFFFAOYSA-N	419.278	6.195	30	1	HKEF	
CCc1ccc(C(C)(C)c2cc3ccc(C#N)cc3[nH]2)cc1C1=CCN(C(C)=O)CC1	653771355	YJBGLSRFDQAHLI-UHFFFAOYSA-N	411.549	5.563	30	1	HKEF	
C[C@@]12CC[C@H]3[C@@H](CCC4=C(SCc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	1857540752	GCQDIOXKRNEKFF-XXHGSRLLSA-N	408.607	6.349	30	1	HKEF	
COc1cccc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)c1	1857605607	POOBUACLMWERDQ-FQEVSTJZSA-N	419.834	5.222	30	1	HKEF	
COc1ccc(-c2cc(C)c(N=c3ccnc(Nc4ccc(C#N)cc4)[nH]3)c(C)c2)cc1	1857630163	LBBBEFUIIOQXAR-UHFFFAOYSA-N	421.504	5.550	30	1	HKEF	
CC(C)c1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)cc1	1857635500	NXAPPLCTNKMQGV-VDQGFZQOSA-N	413.546	6.009	30	1	HKEF	
CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@@H](C)C(C2=C(O)[C@@H](C)N(C)C2=O)=N1	2356344129	ZZLORXCOISZFNX-DXBBTUNJSA-N	408.586	5.068	30	1	HKEF	
C=C(C)N(C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2356588231	MGPHSIOKSASPFS-OFCXPOQJSA-N	400.695	6.429	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	2356645956	KUDHDCJQLSZICW-FCHUYYIVSA-N	400.647	7.786	30	1	HKEF	
C=C(C(=O)O)[C@@H]1CC[C@H](CCCC(C)=CCCC(C)=CCCC(C)=CCO)CO1	2356665366	DDMJOFRBTNPRLF-ZEQRLZLVSA-N	404.591	5.984	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]23[C@H](O)CC[C@H](C)[C@]2(C)CC[C@H](C)[C@@H]3[C@@H]1c1c[nH]c2ccccc12	14414982	PCTLYBSZNQCIJC-FXEFQDGPSA-N	405.626	7.067	30	1	HKEF	biogenic
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1[C@@H](O)C[C@@H](c1ccccc1)O2	14677154	QATUHVNEZOUTDG-SFTDATJTSA-N	408.538	5.575	30	1	HKEF	biogenic
Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1c[nH]cn1	40753371	IHRBPFUYZZUMLL-UHFFFAOYSA-N	406.852	5.286	30	1	HKEF	
O/N=C(\NCc1cccnc1)c1cccnc1Oc1ccc2oc3ccccc3c2c1	72101890	KGKROICBKGORTQ-UHFFFAOYSA-N	410.433	5.094	30	1	HKEF	
CC(=O)/C(C)=C/C=C/C=C\C=C\C=C\C=C/C=C/C=C\C=C\C=C\C/C=C/C(=O)O	136816568	ZUWHINCAQDXMJU-CENJIFQDSA-N	402.534	6.558	30	1	HKEF	
C/C1=C/[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)/C(C)=C\[C@H]2[C@H](CC1)C2(C)C	169307277	JQVANXRIXMMSKB-YUUVNBFWSA-N	422.565	5.127	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@@H]2[C@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195104556	MFINEIJGUPALCZ-HEXNFIEUSA-N	408.658	6.111	30	1	HKEF	
C=C[C@H](C)[C@H]1C[C@@H](CCCCCOCc2ccc(OC)cc2)O[P@](=O)(OC)O1	195485783	ISOZFUOBNQPUFC-FZCQJSNUSA-N	412.463	5.523	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253638279	OJIDHJLYRQQCMJ-UYTBBHDGSA-N	416.602	5.364	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#Cc2ccccc2)cc1	587602583	KDFRZJILHJCTBB-LBNVMWSVSA-N	418.448	5.495	30	1	HKEF	
CC(C)CC(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626329	SVZKHAUDKIYEMD-UHFFFAOYSA-N	405.260	6.453	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1c(F)c(F)c(F)c(F)c1F	587864403	FRUPAQLRMDARJB-UHFFFAOYSA-N	422.275	5.652	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c2ccccc2nc2ccccc12	587888470	NHCADRUFCWZIRG-UHFFFAOYSA-N	419.311	5.405	30	1	HKEF	
CCC(C)(C)[C@]1(c2cccc(C)c2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198934	XCUKWBVYVYELEV-JDXGNMNLSA-N	422.616	7.106	30	1	HKEF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2	4026148	AZXZUBZBLNFUPF-CLGLNXEMSA-N	412.614	5.922	30	1	HKEF	biogenic,in-vitro
CN(C)CC[C@@H](CNC(=O)Nc1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1	28115797	DALYLBALVYMXHB-DEOSSOPVSA-N	412.537	5.082	30	1	HKEF	
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCCCc1ccccc1	40864404	AIRKZSFXPNZQKQ-DEOSSOPVSA-N	414.567	5.399	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](CN(CC)CC)NCCCCC(=O)O	43285066	OSGWUCVRRYUQPM-DEOSSOPVSA-N	412.703	6.633	30	1	HKEF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1	102002989	MPHRSTKMSRFCFW-HPQIJTKRSA-N	424.588	6.678	30	1	HKEF	
CCCCCCCCOC(=O)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	139301351	QUMAPPHGFSOVTH-LJQANCHMSA-N	413.345	6.445	30	1	HKEF	
C=C1CCC[C@H]2[C@@](C)(C/C(O)=C(\CCOC(C)=O)COC(C)=O)[C@H](C)CC[C@@]12C	195214341	GHEZUFGKDWCGSM-NYKABCDBSA-N	406.563	5.504	30	1	HKEF	
C[Si](C)(C)C#Cc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)s1	221430862	BFEBCDZBGCVEBP-UHFFFAOYSA-N	411.606	6.163	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255245125	NHXFTAGREZWYPK-KJGCLVRYSA-N	424.713	7.945	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	257420620	FWBYBHVDDGVPDF-AAISOKCWSA-N	422.697	8.009	30	1	HKEF	
CCCCCCCc1c2[n+](cc3c4c(ccc13)OCO4)CCc1cc3c(cc1-2)OCO3	299828825	XCZQKCXSACUGRP-UHFFFAOYSA-N	418.513	5.321	30	1	HKEF	
Cc1cc(C)cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587333073	FTEFVUWJNKTSBQ-UKILVPOCSA-N	401.437	5.316	30	1	HKEF	
C=C1CC([C@]2(C3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1	587360049	UBVVDMBCQDBKAR-NOZRDPDXSA-N	408.469	5.022	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1cccc(C(F)(F)F)c1)([C@H](F)C#N)CC2=O	587464601	UHLGANIFJOMBIR-UYAOXDASSA-N	407.363	5.086	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1snc(SC)c1C#N	587867126	TWKICALBYBOSKU-UHFFFAOYSA-N	410.446	5.007	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OCc1ccc2ccccc2n1	587917013	WXPZANFVMXMQMO-UHFFFAOYSA-N	417.867	6.015	30	1	HKEF	
COc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2c1	587965473	UESSMERAGVJAII-RIVHDMPDSA-N	422.613	6.508	30	1	HKEF	
CCCCCCCCc1ccc([C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)cc1	962673604	ZEPUEROWCDDARN-SSEXGKCCSA-N	411.633	7.666	30	1	HKEF	
C=CCOc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1CC=C	962692420	BENRQFKLVFQSGI-NLFFAJNJSA-N	409.570	5.572	30	1	HKEF	
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccccc4)c3)C(=O)N2C)cc1	1772597707	FKBMGGQMVZLHTN-ZLBPUWNPSA-N	414.534	5.621	30	1	HKEF	
COc1ccc([C@@]23O[C@@H]2C(=O)c2ccc4c5ccccc5n(C(C)C)c4c2C3=O)cc1	1857542870	JUFLZVPRQNOHGU-FTJBHMTQSA-N	411.457	5.057	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCC(=O)N[C@@H](C)CO	1857645268	QWHBASULGNSUSE-PZFVVIDOSA-N	401.591	5.173	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC=C(C)CCC=C(C)CCC=C(C)C	2356707154	IPRRCLUFQNXFGA-MUPNOLHXSA-N	410.730	9.985	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)ccc2OC)cc1	29316231	PIRNZAVHFFQNHP-UKTHLTGXSA-N	400.499	6.482	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@]1(O)C=CC2=[N+](C)CCCN21	73276251	LIRZOJVNCGTBQJ-SANMLTNESA-N	405.691	6.643	30	1	HKEF	
CCCCCCCCCCCCCCCCNC(=O)/C=C1/OC(=O)N2CCC[C@H]12	95614921	RKUSYCBUETYWSV-JBCNATCCSA-N	406.611	6.082	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccc(F)cc4)[C@@H]2CC[C@H]1C3	101687236	PBXADCZDDJNKAG-SOPYJPCSSA-N	410.577	6.669	30	1	HKEF	
CCCCCCCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CC)CC	103197659	XDAYPCFPLCKKQU-VHXPQNKSSA-N	408.652	6.345	30	1	HKEF	
Cc1cccc(/N=C2/N=N[C@]3(CCCCCCCCCCC(=O)NCCC3)S2)c1	103214001	VHOQZEOADOFXDX-KJHJVXMBSA-N	414.619	6.689	30	1	HKEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F	103999106	VABPAGUDIDWCIP-AZZGVMCLSA-N	423.431	5.093	30	1	HKEF	
C=C[C@@H](C)N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@H]1C5	253703250	NYUYVIKMHKPBCR-UGJKHVFESA-N	412.533	5.183	30	1	HKEF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587044860	UZJBGQJIFQAMFI-UHFFFAOYSA-N	416.186	5.444	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(C#Cc2ccccc2)cs1	587611594	GSEKELGQAAOEAR-OZXSUGGESA-N	424.477	5.556	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(F)c1C(F)(F)F	587892495	ISXCWBCANPAMDE-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
CCCCOc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587894003	OATSYKSNLVCNGK-UHFFFAOYSA-N	408.300	5.022	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1NC(=O)c1ccccc1OC	587900331	MIECRYACKQKGLB-UHFFFAOYSA-N	405.881	5.318	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1	587915161	SFXZKVQNYRQYHV-UHFFFAOYSA-N	402.799	6.314	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1	587966627	JXJOWAZYBAJIIL-VOTSOKGWSA-N	409.205	5.549	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccc(OCc2ccsc2C#N)cc1	963239942	KBZWXUSZFMXFSE-AVRWGWEMSA-N	402.563	5.945	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC(C)C)CC1=COC(C)=O	2356382708	LBFMZOQKZIKOQE-FYEJASGKSA-N	404.591	6.162	30	1	HKEF	
C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356554594	ZMXYZGGHZJZSCJ-SJIUKTLUSA-N	400.647	6.280	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C=C[C@](C)(CCC=C(C)C)O2	13378594	CTWSWRSNFKNYMF-JYSHFMIGSA-N	404.506	6.208	30	1	HKEF	
[N-]=[N+]=Nc1cc(-c2c(-c3ccc(F)cc3)nn3c(NC4CCCC4)cccc23)ccn1	28890261	FXYRAZMNNZUGFR-UHFFFAOYSA-N	413.460	6.499	30	1	HKEF	
CCCCCCCCCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	43361926	UQZKUPFCBFBFQO-IZZNHLLZSA-N	423.597	6.939	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)c(F)c1	95575906	CZJUHNPTCCJLFX-QHCPKHFHSA-N	419.496	5.270	30	1	HKEF	
C=C(C)[C@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	238756338	ZTJFINKUHDHOSM-RPEBUPGWSA-N	410.686	7.721	30	1	HKEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1c(F)c(F)c(F)c(F)c1F	587861287	QTFXZCOKEYTCRX-UHFFFAOYSA-N	408.248	5.262	30	1	HKEF	
CCCCC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587894660	UKSFLAIIVYLCGH-UHFFFAOYSA-N	420.311	5.216	30	1	HKEF	
CCCC(=O)Oc1c[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)c(Cl)c12	587903005	UMNCAUMUBSDOFQ-UHFFFAOYSA-N	402.277	5.589	30	1	HKEF	
CCCCCCC[C@H](C(=O)OCC)[C@]1(C)c2cc(OC)ccc2CCN1C(C)C	962093213	PJHKRMMNRLOKHZ-RCZVLFRGSA-N	403.607	5.717	30	1	HKEF	
Cc1ccc([C@]2(C3CCCC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963189655	LVZXSLTZODLBGS-FQLXRVMXSA-N	406.573	6.552	30	1	HKEF	
CC(C)(O)C#Cc1ccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963190893	GGMJCNSAWQFVTN-KAYWLYCHSA-N	406.529	5.021	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCOc1c(Cl)cccc12	963199443	YKXYCTHNTPTSBT-NOZRDPDXSA-N	400.909	5.489	30	1	HKEF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c(O)c1C[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)O2	2356320942	AHPKYUCJGFDBQG-JQYIIUTOSA-N	422.521	5.139	30	1	HKEF	
CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@H](C)C(C2=C(O)[C@@H](C)N(C)C2=O)=N1	2356344132	ZZLORXCOISZFNX-FNAHDJPLSA-N	408.586	5.068	30	1	HKEF	
C=C1[C@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	2356451306	AVRVYKVSLACIEA-NIYFSFCBSA-N	413.602	5.969	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC(=O)CC(C)(C)O	2356483481	LJDYLLNFUNWTLY-IXBFNTFASA-N	414.630	5.913	30	1	HKEF	
C[C@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356494041	PZPJYOXULJMQBE-SSPZSYRCSA-N	412.614	5.968	30	1	HKEF	
CC(C)c1ccc(N/C(=N\O)c2ccc(Oc3ccc(-n4ccnc4)cc3)nc2)cc1	72182079	WFTLICRWUQGHQC-UHFFFAOYSA-N	413.481	5.431	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CCC2=C(C)C(=O)C(C)=C(C)[C]2O1	100830964	LALWPXWRMGORIU-AIEICBQISA-N	423.661	8.522	30	1	HKEF	in-man
Cc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)N=C3C2=C(O)c2ccccc23)cc1	103541552	GJRCAEHWXCVZLS-GAJHUEQPSA-N	407.469	5.858	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC	238735203	NQMAYSSBSGBGBU-CMDGGOBGSA-N	408.711	9.318	30	1	HKEF	
C[C@H]1C[C@H]2O[C@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]42C)N3C1	255287061	ZHQLRICLESKKLJ-WUOUAPBYSA-N	409.614	5.200	30	1	HKEF	
Cc1nc(Cl)c(C#N)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328368	JXMBNGITJCNUJE-NFBKMPQASA-N	422.843	5.034	30	1	HKEF	
N#Cc1cncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1	587587204	MSOHWNXVKBSBQW-OZXSUGGESA-N	420.424	5.029	30	1	HKEF	
CC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587815612	OAEDEODHVHXURH-MDJSLEMRSA-N	402.307	5.010	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(-c3csc(C)n3)cc2)cc1	587920617	KARIMJJQRTUSBP-UHFFFAOYSA-N	415.945	6.847	30	1	HKEF	
CCCOc1ccc([C@]2(CC)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963199353	YBOSIFKMJPBUDH-VSGBNLITSA-N	410.561	6.252	30	1	HKEF	
C=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1	1772619708	WYXFPMNMMNQDHX-IBGZPJMESA-N	420.896	5.257	30	1	HKEF	
CC(=CCC1=CC(=O)C(C)=C(C)C1=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	2356427411	ZPVFWTSVFVOTQH-FCHUYYIVSA-N	414.674	8.177	30	1	HKEF	
C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356451924	WOSUNSZZPJJEJE-BWEJABODSA-N	409.614	5.271	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)=CC)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3	2356571467	RUTIDNHIYRZGQA-YUTARFJFSA-N	400.559	5.530	30	1	HKEF	
CC(=O)O[C@@H]1C=C(C)CC[C@H](C(C)(C)OC(C)=O)CC=C(C)CC[C@@H]2O[C@]2(C)C1	2356624556	HJGOJYQZBZIJIS-PIATZUFCSA-N	406.563	5.280	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC=C[C@H](O)[C@@H](O)[C@H](O)CO	2356788429	XABWPSCDPCHHDR-RBZQAINGSA-N	400.644	5.269	30	1	HKEF	
O=C(CCCCCCCCCCCCc1ccccc1)C1=C(O)CC[C@@H](O)C1=O	14505303	AWQJCRIJWHZSBI-HSZRJFAPSA-N	400.559	5.625	30	1	HKEF	biogenic
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=CC=C3CC(=O)CC[C@]3(C)C2=O)[C@]1(C)CC=O	34752014	JIGJFDCBSORWNW-OQHNQDISSA-N	412.614	6.265	30	1	HKEF	
C[C@H]1CC[C@H]2[C@H](C1)C1=C(OC2(C)C)C2=C(C(=O)C1=O)[C@H]1C[C@H](C)CC[C@@H]1C(C)(C)O2	40894069	IFGPEZKTXPFWAD-COZGXFGHSA-N	412.570	5.369	30	1	HKEF	
CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2Nc1ccccc1C#N	40934034	FFSLJNPGKCOLQL-JOCHJYFZSA-N	411.549	6.243	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2cccs2)c(Oc2cc(Cl)ccc2Cl)n1	72184557	CMCGJPYRARQDFK-UHFFFAOYSA-N	408.310	5.476	30	1	HKEF	
Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cccc(-c4ccccc4C#N)c3)cc2)ccn1	103294202	WOPDMOVBOFAENA-FQEVSTJZSA-N	417.512	6.338	30	1	HKEF	
Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)N=C3C2=C(O)c2ccccc23)cc1	103541567	GJRCAEHWXCVZLS-UZUQRXQVSA-N	407.469	5.858	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccc(C(C)(C)C)cc1	104080590	PXDVEILJSJZAHS-IAMBOQNYSA-N	409.526	5.518	30	1	HKEF	
C=C(C)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	153334368	TZBRTFZJHPIVQV-MTITXHKXSA-N	414.674	6.670	30	1	HKEF	
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(C)cc1	299823157	KJTGLPYHKWPKGM-CNKRTLCASA-N	413.646	7.603	30	1	HKEF	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CCC4=C(CC[C@]4(C)C#Cc4ccccc4)[C@H]3CC[C@@H]2C1	504680006	FCVNCXQMMCVJBR-YDBFRFQASA-N	416.605	6.693	30	1	HKEF	biogenic
N#Cc1cccc(-c2cccc([C@@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)n2)c1	962716784	WCFPEHXLEYGIPN-DFBJGRDBSA-N	415.537	5.212	30	1	HKEF	
C=C[C@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](C)CCCC(C)C	2356504705	BNYPZWFLESHHNE-WNJJXGMVSA-N	412.746	10.397	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@]2(C)[C@]2(C=CC(C)(C)O2)C1	2356811396	BOEBQMVUQPUSKK-KCHLEUMXSA-N	420.593	6.368	30	1	HKEF	
CCCCCOC[C@H]1C[C@H](C/C(C)=N\Nc2nc(-c3ccccc3)cs2)C(=O)O1	36108069	DVUVPUFNMDMYJB-XJFPHTKVSA-N	415.559	5.127	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1CCc2ccc(O)cc2C1	42923478	VBIVFEUXEUQNEA-HHHXNRCGSA-N	415.706	8.101	30	1	HKEF	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	64436969	LVRPKKFTBNASSR-QFIPXVFZSA-N	420.940	5.583	30	1	HKEF	
O=C(/C(=C\c1ccc(F)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1	73274017	VRMBHRDMKQRGGU-KGENOOAVSA-N	414.885	5.318	30	1	HKEF	
CCCCCCCCCCc1cn(CC/C(C)=C/CSCCC(=O)OC)nn1	84652056	AIYUBURTAGGXSP-XSFVSMFZSA-N	409.640	5.594	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](O)/C=C/CCCCCCCCCO	86050838	APNXBSZKFIAFGU-JQGPEFITSA-N	424.754	8.888	30	1	HKEF	endogenous,in-man
Cn1nc(C(F)(F)F)cc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587116806	DGKWCXVHLRRRSC-UHFFFAOYSA-N	402.220	5.020	30	1	HKEF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc([N+](=O)[O-])c1	587135742	NMTDDDWPBMYRIV-UHFFFAOYSA-N	407.792	5.173	30	1	HKEF	
O=C(c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F	587629576	CJFSUCFUGSZTCH-UHFFFAOYSA-N	409.688	6.391	30	1	HKEF	
O=C(c1c(-c2cccc(C(F)(F)F)c2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F	587629757	GMQLHBQNIQUCDP-UHFFFAOYSA-N	409.688	6.391	30	1	HKEF	
CCCCC#Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587818843	KGOFQHXJKDVOFR-IVZQSRNASA-N	400.335	5.754	30	1	HKEF	
CCCCSCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896123	HVSVJNJQZGLKOC-UHFFFAOYSA-N	420.405	5.737	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C)CC[C@H](C[C@H](CO)CC1=CCN=C1)C3	2356812318	BTKNTHLYOYWKCD-NZEIAOOVSA-N	407.642	6.377	30	1	HKEF	
O=C(/C=C(\Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)c1ccccc1	199266103	MKQHKXSLRHIRMG-ZHZULCJRSA-N	401.815	6.695	30	3	HKEF	
C=C1/C(=C\C=C2/CCC[C@@H]3[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	27518774	XUUFFAJYKSCUCE-MOIYMLCMSA-N	402.619	5.315	30	1	HKEF	
CC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O	40409672	WOAGFYGUGHOSMR-AREMUKBSSA-N	412.570	6.315	30	1	HKEF	biogenic,in-vitro
O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CC[C@H]2CCCC[C@@H]2C1	72182956	OUQKSVWWSOHZFE-BUFJAMMLSA-N	423.410	5.078	30	1	HKEF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	85511958	HKMNNTWBKGKUAB-HDXJTGGOSA-N	410.730	9.674	30	1	HKEF	biogenic,in-vitro
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(NCc2ccccc2)C1=O	101685870	JXYRQJFBQCRWDM-CBIWFYJWSA-N	417.593	5.927	30	1	HKEF	
CCCCCC#CC[n+]1ccn(CCCCCCCCCCC[Si](C)(C)C)c1C	195397175	ZXVPIYNPIRWUBS-UHFFFAOYSA-N	417.778	7.517	30	1	HKEF	
CCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C	299831138	XYKSPTFXEOOWPS-UHFFFAOYSA-N	414.509	5.554	30	1	HKEF	
Cc1cc(Br)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12	586914894	ZHMCOMQLYZIVQH-FQEVSTJZSA-N	419.363	5.283	30	1	HKEF	
CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)nc2cccc3c2c1CC3	587211485	RMCFOXYUCCXGNS-QFIPXVFZSA-N	420.597	5.407	30	1	HKEF	
C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Cl	587461160	PZDUPZIQYBFDAG-IBGZPJMESA-N	405.277	5.370	30	1	HKEF	
C[C@]1([C@H](C#N)c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502251	KGIABPCPVBOLFZ-DENIHFKCSA-N	410.311	5.359	30	1	HKEF	
CC(C)(C)/N=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587894625	RVXGRYQLCQSZCX-MZJWZYIUSA-N	419.327	5.060	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(OCC)c(C(=O)O)cc1Cl	587941271	NXSVEBYPNJFJMM-UHFFFAOYSA-N	413.857	5.165	30	1	HKEF	
COc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc2ccccc12	963201992	HFOQWBQCRXLLSB-IXCJQBJRSA-N	404.513	6.061	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356647018	XVPOQMASFXVKPP-LNRQUQQYSA-N	412.658	6.590	30	1	HKEF	
C=C1CC[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	13407896	XQUJLLLKUWQRDJ-ZJSXRUAMSA-N	406.522	5.425	30	1	HKEF	biogenic
C=C(C)[C@H]1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2[C@H]1O	15151826	UAGOXGIYOPSKFF-MWTRTKDXSA-N	406.478	5.087	30	1	HKEF	biogenic
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)CCC[C@@](C)(O)CO)CC[C@@H]12	27549413	QOWCBCXATJITSI-SAEZJZMSSA-N	416.646	5.706	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C	28972548	MHVQURVXZWOWCF-VODCKUOWSA-N	424.625	6.121	30	1	HKEF	
O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3ccc(-c4ccccc4)cc3)cc2)S1	29546830	GVNGIEKYMGLXLD-VOCPSOEZSA-N	413.498	5.144	30	1	HKEF	
Cn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21	40406416	CUTKQWJOCHTMET-UHFFFAOYSA-N	408.570	6.414	30	1	HKEF	
COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)cc2)cc1	40936914	AMBKYDPIBLVIEK-UHFFFAOYSA-N	401.491	5.085	30	1	HKEF	
COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(C(C)C)cc1	96176397	PMAQJLYCFBOFTN-NRFANRHFSA-N	407.510	5.334	30	1	HKEF	
CCCCNc1cc(OCC)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-]	587899578	AHEKBKMUCXBSLM-UHFFFAOYSA-N	402.878	5.267	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc(F)cc1)C1CCCCC1	963195074	OLFSUSQFEVSQHH-VMPREFPWSA-N	424.563	6.773	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCOc1c(Cl)cccc12	963199438	YKXYCTHNTPTSBT-ILBGXUMGSA-N	400.909	5.489	30	1	HKEF	
COc1ccc2c(=O)c3c(oc2c1)O[C@](C)(CCC=C(C)CC(=O)C=C(C)C)[C@H]3C	2356420973	TZFPVRHITPOBTG-SSOJOUAXSA-N	410.510	5.708	30	1	HKEF	
C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356576347	WYSHMFALCILQPO-KXVJQJLGSA-N	424.669	7.188	30	1	HKEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	2356794398	LEDSCTGHBKLLJP-VPPXYFDTSA-N	410.598	6.177	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356871703	NEBNSMXNXAJNMI-ZEZQGNGESA-N	422.641	5.960	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1	14713338	ITXSNJVBFNJNNX-FPVCCHAOSA-N	406.478	5.610	30	1	HKEF	
C=CCN1[C@H]2CC[C@@H]1CC(N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2	26251817	ZBBYTOZMJTVBRI-IQCGEYIDSA-N	417.597	5.488	30	1	HKEF	
N#CC(CCCN1CC[C@@](O)(c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1	27523363	DRSVXYFLVLBMLM-MHZLTWQESA-N	414.524	5.009	30	1	HKEF	
COc1cc(C)cc(-c2c(-c3ccc(-c4ccccc4C(C)=O)nc3)cnn2CC#N)c1	45300818	XSXTZFGCFBFUJG-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
CCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	101548033	GRRMWFAKRZOXKU-HNRBIFIRSA-N	400.715	8.273	30	1	HKEF	
CN(C)/C=N/c1cc(-c2ccc(Cl)cc2)nn1-c1ccc(Br)cc1	103215942	TTXFKYFGJIEEMY-CIAFOILYSA-N	403.711	5.177	30	1	HKEF	
CCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169322436	RKAMGZGOYLPRMT-BZJWBZMDSA-N	413.602	5.833	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@@H]3CC[C@@]21C)C(C)C	255277438	WOOKNJANWWBKHW-IKGCJVGNSA-N	414.674	6.527	30	1	HKEF	
C=C(CC[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C	257573927	VRCVXRWYXYWACO-PRYCLNAXSA-N	412.658	6.590	30	1	HKEF	endogenous,in-man
C=CCc1cccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c12	587231270	ONKUUERVMQTQAA-UHFFFAOYSA-N	412.493	5.181	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(C(C)=O)n(C(=O)OC(C)(C)C)c2ccccc12	587911416	SGJMNWFBPGMOJX-UHFFFAOYSA-N	423.896	5.689	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(N)ccnc2[nH]1	587965620	VBOHZNVOVOZVGC-KNGCJLJISA-N	408.590	5.477	30	1	HKEF	
CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccccc2)C=C1	1857537639	BPDUCYRXWZRQLK-HMMYKYKNSA-O	421.605	6.042	30	1	HKEF	
CCCCCCC=CCCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)O1	2356387618	AXUULXHJKNFQON-HXUWFJFHSA-N	418.511	6.083	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12	2356651802	CMMUMPUVMQKMLU-KCLACZJKSA-N	410.730	9.054	30	1	HKEF	
CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356697286	OQEPDPMGQCDEFJ-RQZMLCOOSA-N	408.670	7.929	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](O)CO	2356791724	IXHVQIDZIVXJLS-DEOSSOPVSA-N	400.644	6.662	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CCCCC#N)[C@H]3CC[C@@]21C	13862231	WTTSDHMWJBFHQA-PUOFIRGJSA-N	415.662	7.297	30	1	HKEF	
CCCCCCCC[C@H](C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C	14263828	USMQNIYTZPKOQP-IBGZPJMESA-N	424.651	6.524	30	1	HKEF	
O=C1/C(=C/c2cn(Cc3ccccc3)c3ccc(Br)cc23)N2CCC1CC2	40602703	WPYABHLRNQEPHD-UUYOSTAYSA-N	421.338	5.088	30	1	HKEF	
CCCCCCCCCOc1c(OC)cc(N[C@@H](C)CCCN)c2nccc(C)c12	43409361	OTZJRIFOKQZQSI-FQEVSTJZSA-N	415.622	6.221	30	1	HKEF	
Clc1ccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)cc1Cl	95587501	UPJYYLQJNWIOHG-DZHDYZGWSA-N	405.325	5.017	30	1	HKEF	
CC(C)n1c(-c2nc3c(C#N)cccc3[nH]2)cc(Br)c1Br	587005318	SQCXLUBEPCXJKI-UHFFFAOYSA-N	408.097	5.009	30	1	HKEF	
O=C(c1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)C(F)(F)F	587629895	MSQQQOKUXVUFSW-UHFFFAOYSA-N	409.688	6.147	30	1	HKEF	
CCCCCCC[C@H](C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)SC	587839394	GWRZXZXPENULKK-YYFZDKIDSA-N	416.444	6.646	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC1CCCC1	587879086	IOJFYHQRHYXWGK-UHFFFAOYSA-N	402.321	5.025	30	1	HKEF	
Cc1cccc2c3c([nH]c12)[C@]1(CC3)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188484	JUJSXRHSYVRTHB-NAKRPHOHSA-N	403.529	5.789	30	1	HKEF	
O=C1SC(SCc2ccccc2)=NC1=Cc1cccc(OCc2ccccc2)c1	1857600429	SHLNNMYQCWMVND-UHFFFAOYSA-N	417.555	6.169	30	1	HKEF	
CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)ccc21	1857632153	AFNUNIFEXVONHJ-RIYZIHGNSA-N	410.517	5.547	30	1	HKEF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356599470	AZXZUBZBLNFUPF-BWEJABODSA-N	412.614	5.922	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2C[C@@H](OC(=O)CC(C)C)[C@H]1C3	2356681270	OGSQHOGHSZZONZ-YYUDFRCASA-N	416.602	5.696	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC(C)=CC(=O)O	2356774135	RFGKNIQKUIOMJZ-PMJWCSBISA-N	418.574	5.057	30	1	HKEF	
N#Cc1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	27547778	UTAKSYGAZXEURO-NSOVKSMOSA-N	408.545	5.370	30	1	HKEF	
C=C1C[C@H](O)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)(C)O	29486184	YTGAZPZBULSIMK-IDXKNZNJSA-N	416.646	5.705	30	1	HKEF	
CCCCCC/C=C\CCCCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O	85505920	ORWVNZHLYFZXBY-OGIGVPTQSA-N	402.619	6.794	30	1	HKEF	biogenic,in-vitro
O=C1CCCCCCCCCC/C(=N\OCc2c(F)cccc2Cl)CCCN1	103212182	MITYHLXAJOAJAO-NLRVBDNBSA-N	410.961	6.163	30	1	HKEF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587072009	ONDDPMBKQBETPD-DSKQYQGNSA-N	407.304	5.979	30	1	HKEF	
CC(=O)Oc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626325	SDQFFRAZWSWJKE-UHFFFAOYSA-N	405.269	5.937	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCc2ccccc2)c1	587882251	QXGXHDDMKDPJRI-UHFFFAOYSA-N	424.327	5.283	30	1	HKEF	
Cc1nc(-c2ccccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897518	HPIWUHRUOUKDFD-UHFFFAOYSA-N	415.345	5.136	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc2cc(Cl)ccc2s1	587898928	PSMBGRRMHBZMBI-UHFFFAOYSA-N	422.764	5.766	30	1	HKEF	
Cc1ccc(C(=O)/C=C\c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1	587966507	IPIBKNQGOZNUFZ-SREVYHEPSA-N	409.205	5.549	30	1	HKEF	
CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772626867	QQLHWAKALUIDKJ-MYXJCWLKSA-N	412.658	6.542	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@@H]1C=CN(Cc3ccccc3F)C=C1C(C)=O)C2=O	1857631247	CNAHKYGTLNXQEV-VQTJNVASSA-N	419.496	5.088	30	1	HKEF	
COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3cccs3)c2)c(F)c1	1857647021	NCEVBLWUCNQZPW-DNGMOHDESA-N	410.466	5.432	30	1	HKEF	
C=C1[C@@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	2356451307	AVRVYKVSLACIEA-SIBVEZHUSA-N	413.602	5.969	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356472787	JGPRZIQBLSTSOH-WFCVGYBNSA-N	410.686	8.009	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356554592	ZMXYZGGHZJZSCJ-KHWZKQRFSA-N	400.647	6.280	30	1	HKEF	
CC=C(C)C(=O)c1c2c(c(OC)c3c(-c4ccccc4)cc(=O)oc13)C=CC(C)(C)O2	2356609240	SOLNITJBOXPFJO-UHFFFAOYSA-N	416.473	5.802	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@@H]2[C@H]1C=CC=CC=CC(=O)O	2356673778	UMJNSMGAKMOMGN-HIWSRUMOSA-N	412.570	5.223	30	1	HKEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C)(OC)C[C@@H]3C2=CO1	2356863031	UPDPKZZTBLSIHI-PVJWPDJKSA-N	404.934	5.566	30	1	HKEF	
CC(C)Oc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1	4457654	VZVNWTYXKQCBMN-QFIPXVFZSA-N	407.554	6.287	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccn2C)o1	34803539	SCLNDNBHFGPMEF-KHPPLWFESA-N	412.618	7.900	30	1	HKEF	
CON=C1[C@H]2C[C@@H](C)C[C@H]1[C@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	253776846	BYEMECTZNQCSFF-FEKYKSCKSA-N	403.353	6.044	30	1	HKEF	
C=CCn1c(O)c(N=Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21	253978858	RXJYNFGJMZIRBJ-UHFFFAOYSA-N	421.460	5.647	30	1	HKEF	
COc1ccc(NC(=O)Nc2ccc(N=C3C(=O)Nc4ccc(Cl)cc43)cc2)cc1	473097966	DXVHRJDFJUPQOQ-UHFFFAOYSA-N	420.856	5.066	30	1	HKEF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(C#N)cc(Cl)c2[nH]1	587034097	NBOKFUFDYSLZCH-HNNXBMFYSA-N	408.914	5.574	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587404637	GMUZWORPMFCHPF-AJTFRIOCSA-N	413.646	7.782	30	1	HKEF	
O=C(c1c(-c2ccccc2)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)C(F)(F)F	587633649	ITTXILOBCWNOOS-UHFFFAOYSA-N	407.260	5.990	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC=O)(Cc2ccc(F)cc2)N1	587728260	AHAJGUVLCQLTEL-SPLOXXLWSA-N	422.313	5.069	30	1	HKEF	
COc1cccc([C@@]2(C(F)(F)F)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963208448	TXAHRDNQKQIHEB-RPWUZVMVSA-N	422.450	5.624	30	1	HKEF	
Clc1cccc(CO/N=C2/c3cccc(Cl)c3CC[C@@H]2Cn2ccnc2)c1	1772574993	IZAJGFMMXORJTN-VRCPTZKISA-N	400.309	5.373	30	1	HKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)C=Cc3ccc(OC(C)=O)cc3)[C@H]12	2356467351	NODAOWXEWQRHNU-BIGMCNFVSA-N	410.554	5.966	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3=CC[C@]12C	2356624653	JABICPUHELULCU-TWOPQOFTSA-N	422.609	5.753	30	1	HKEF	
C=C[C@]1(C)C[C@]23C[C@@H]([C@@H](OC(=O)c4ccccc4)c4ccnc5ccccc45)N2CC[C@@H]13	15221885	AUSOAUVQJQLTDO-DINJYHKDSA-N	424.544	5.562	30	1	HKEF	
O=C1/C(=C\c2ccccc2)CC(O)(c2nc3ccccc3s2)C/C1=C/c1ccccc1	27619770	RQQPHBSBNLPEPS-BMJUYKDLSA-N	423.537	6.014	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)C[S@](C)=O)cc1	49589367	VLBJGKRQZKJFLC-GDLZYMKVSA-N	421.691	7.141	30	1	HKEF	
O=C(C[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21)c1ccc2ccccc2c1	96930251	QBNBSRCRQMKSCN-UHFFFAOYSA-N	417.488	5.759	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[C@@H]1CCCCO1	139245490	HJBFKCBQEVRXLS-UPUDKECXSA-N	414.586	5.247	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	194986716	MDBZWIFPZRFQAJ-UCGXPXSYSA-N	406.642	6.175	30	1	HKEF	
CC(C)CCOc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1Br	587190345	KKLRWHBCWDRFPK-UHFFFAOYSA-N	414.303	5.201	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)(c1cccc(F)c1)CC2=O	587469161	XFHJVXYLSGCWAQ-RUZDIDTESA-N	401.437	5.264	30	1	HKEF	
C=CCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc21	587734460	RRHXWFNHGNXUGP-XUSGNXJCSA-N	417.297	5.492	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2nc(C)c(O)cc2c1	587911744	PMGYCHJDTCTTPH-UHFFFAOYSA-N	402.675	5.073	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C=C[C@]12O	2356530875	UVNYUMXKLUCIGN-AMAKEGNQSA-N	410.642	6.510	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)C[C@]3(C)CC[C@]12C	2356665193	XOUWCSMOIZGDDL-BTFAJZEOSA-N	406.566	6.032	30	1	HKEF	
N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c([C@H](O)c3ccccc3)c2c1	6582429	DQBDSXRCYBPWIB-MUUNZHRXSA-N	400.481	6.227	30	1	HKEF	
CCCCCCCCCCCCc1cc(=O)c2cc(OCCN(C)C)ccc2n1O	58563956	MBBLOWDYRWFJJM-UHFFFAOYSA-N	416.606	5.643	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3C(C)(C)CC)C[C@@H](O)/C(=C\CCO)[C@@H]1O	72118620	YLEFFEROLKUENH-XJNSPXFNSA-N	414.630	5.482	30	1	HKEF	
CC1=C(C)C(=O)C(CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O	85646733	UOKPAMDGYUZMNC-VABKMULXSA-N	416.690	8.256	30	1	HKEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)C1	137563009	XNASBJNLSIWJAM-VAKBHZBHSA-N	422.609	6.199	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)[C@@H](C)CCC	169622703	BLKMUFZZRQILHN-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
CC[C@H](C)COc1cc([N+](=O)[O-])c(CC#Cc2cc(Cl)ccc2OC)cc1OC	587898849	SNZPRGDZCXXUDK-HNNXBMFYSA-N	417.889	5.285	30	1	HKEF	
COc1cc(C#N)c(OC)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1	587937134	JCXFPZCGPFSAEB-UHFFFAOYSA-N	410.473	5.612	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=CC=CC=C(C)C=CCO	2356518122	GMQZSQMIENYQEB-FXVJXKIMSA-N	410.598	5.751	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@H]4[C@H]3CC[C@H]12)C(C)C	2356548811	GGBLTSFYLCGVAG-GXTWCPJCSA-N	400.647	6.424	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@]3(C)CC[C@]12C	2356558407	YTTSTILQZWUCRJ-VMYVWPBCSA-N	406.610	7.243	30	1	HKEF	
N#Cc1cccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	13744490	UTAKSYGAZXEURO-VSGBNLITSA-N	408.545	5.370	30	1	HKEF	
CCCCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2	64549554	KNARKIHWSODQKK-UHFFFAOYSA-N	410.646	7.845	30	1	HKEF	
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Oc2ccccc2)cc1	71330781	HEUPRICIUSFJAM-TURZUDJPSA-N	417.468	5.738	30	1	HKEF	
C=CCN1[C@@H]2CC[C@@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(OC)c1)C2	100999376	YLFACYIHAHJLHP-DNQXCXABSA-N	416.565	5.060	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255284447	YHGFFFOYMOXFLH-CPRBRYNJSA-N	408.670	8.073	30	1	HKEF	
C=CCc1cccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c12	587021553	OYDYNSZTOAECAH-UHFFFAOYSA-N	409.518	6.221	30	1	HKEF	
CCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1	587491866	ZUPBLOQRCKYNSG-MUUNZHRXSA-N	422.609	7.736	30	1	HKEF	
COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2[C@@H](C)C#N)cc1	587626351	SQERVZGKUVHCOZ-JTQLQIEISA-N	412.333	6.508	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)c3ccccc23)N1	587756454	LCHHPMQGXGTGEW-ZSEKCTLFSA-N	412.306	5.080	30	1	HKEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1Cl	587878317	XOMZQVPQKIUHLK-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1	587956398	AFSCEEOVWCAFGJ-UHFFFAOYSA-N	421.516	6.139	30	1	HKEF	
CC(C)(C)[C@@]1(Cc2nc(O)cs2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963199286	XIMDAZPZHPYJPX-SQJMNOBHSA-N	417.578	5.456	30	1	HKEF	
Cc1ccc(C)c(COc2ccc3c(c2)O/C(=C\c2ccc(C(=O)O)cc2)C3=O)c1	1772624176	WPZWYBMQEQFXDG-FMCGGJTJSA-N	400.430	5.197	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356380344	BNJAEYBJKIOONR-RRBMRGKSSA-N	424.713	7.801	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C=CC(=O)O	2356734065	PAZTXOBRMGJBBL-FOZDKVSISA-N	400.515	5.262	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(=O)C(O)=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356814916	CMLZDKDAKFTMCR-LIQBHADSSA-N	424.669	7.815	30	1	HKEF	
C=CC[C@H]1Oc2ccc(C(=O)OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13493643	DQMJJYWWVJPLDX-GOSISDBHSA-N	405.494	5.766	30	1	HKEF	
C=CCN1C[C@H](C)[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C	13862288	TXZPROJVVZKUCS-VRUMLPLGSA-N	419.613	5.592	30	1	HKEF	
CO/N=C(/COc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1ccc(F)cc1	40951433	DOJFJZBRVKHXQP-ROMGYVFFSA-N	403.409	5.029	30	1	HKEF	
Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1	43077190	VDBGEUWGVDZUOW-JGZRHYTASA-N	412.577	6.534	30	1	HKEF	
CC(C)C[C@H](Nc1ccc(C#N)c2ccccc12)C(=O)N[C@@H]1CCCc2ccccc21	45191918	YRSHZHAQTBFHDC-RSXGOPAZSA-N	411.549	5.732	30	1	HKEF	
CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCC	59206935	QKIQKCIRLFFCGE-VQTMXSGGSA-N	404.767	11.111	30	1	HKEF	in-vitro
COc1cc(/C=C/C(=O)c2sc(Nc3cccc(C)c3)nc2C)cc(OC)c1OC	64513509	JPZJAJKEOIAIJF-MDZDMXLPSA-N	424.522	5.425	30	1	HKEF	
CCCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1	72111412	LULDUTORNPQJIX-AREMUKBSSA-N	410.626	5.736	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OCCc1ccc(O)c(O)c1	73197442	HYIZEYFHDOFSNE-KTKRTIGZSA-N	418.618	7.221	30	1	HKEF	
CC1(C)CCC2=C(C1)C1=CC[C@@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2=O	85529873	YBMSCCGVVSSARE-JGVXXVJESA-N	424.669	7.022	30	1	HKEF	biogenic,in-vitro
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(F)ccc1F	103889948	JLDCCXHYDIHURO-UAYKXQIFSA-N	415.461	5.401	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	255212019	GHGKPLPBPGYSOO-QSAGBMRRSA-N	412.702	7.945	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255263338	RSMKYRDCCSNYFM-ZBNQVYKFSA-N	412.702	7.801	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C)C(C)C	255281805	XSZORHZOJFLYHY-YKIWEWNFSA-N	412.702	7.801	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	255282349	XXYMPEHYYCTTBA-FEKPUNHMSA-N	416.690	6.846	30	1	HKEF	
COc1ccc(Cl)cc1C#C/C=C1/CC[C@H](c2cccc3ccccc23)C(=O)O1	587899431	DBEBKQUNYKPQGM-JFOJXTJISA-N	402.877	5.858	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCC(C(F)(F)F)CC2)c1C#N	587915183	SQJLQFZTXQGWPE-UHFFFAOYSA-N	418.846	5.399	30	1	HKEF	
CC[C@H](C)C=C(C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356390810	MBMSSRCNIQQQTB-JKSUJKDBSA-N	412.570	6.456	30	1	HKEF	
CC(C)CCC[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356528383	YITVIWSRZUFONA-KKPTXWMOSA-N	414.630	6.518	30	1	HKEF	
C=C(C)[C@@H]1CC[C@H](C)[C@H](OC(C)=O)CC[C@H](C)CC(=O)C[C@H](C)[C@H](OC(C)=O)C1	15049345	PNHZFSKZAUPBFM-TWNOPBANSA-N	408.579	5.264	30	1	HKEF	biogenic
COc1ccc(C#N)cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C	28525028	KCKPYDCXLJEDPW-UHFFFAOYSA-N	420.538	5.138	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C=O)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	39144173	TWUZFIHVFUZPDD-AYHBXSNGSA-N	424.713	8.233	30	1	HKEF	
CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCC[C@@]2(C)O[C@@H]12)Oc1c(F)cc(F)cc1-3	40379361	ZQAXPAQOUWPHMI-PYTIWUIXSA-N	423.503	6.630	30	1	HKEF	
CC(=O)O[C@@H]1CC[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)O[C@H]1C	66102178	HUSCYMQVYZXUMG-YJGRUCBDSA-N	420.530	5.393	30	1	HKEF	
C=C1C=C2[C@@](C)([C@@H](C)CC[C@@]23CC[C@@H](C[C@H](CO)CC2=C[CH+]N=C2)C3)[C@H]2[C@@H]1C2(C)C	85545163	VPGKRLZHYMUGLC-ITQIMVBTSA-N	406.634	6.539	30	1	HKEF	biogenic,in-vitro
C[C@@H](/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O	255271177	UDQKCPDBYOLCPB-MSAMIHCOSA-N	408.626	6.574	30	1	HKEF	
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1cccc(C)c1	299825700	NCCMKXCYIDDLPY-CNKRTLCASA-N	413.646	7.603	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cccc(C(F)(F)F)c1Cl	299847712	NURUYHHKVUOICL-XGISUXEOSA-N	423.862	5.552	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c12	587014617	VAQKTXJFRQGZIN-UHFFFAOYSA-N	406.685	5.580	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)nc2c1	587082510	QQTWEMJYTZYTAF-UHFFFAOYSA-N	415.283	6.624	30	1	HKEF	
CC(=O)c1ccc(-c2cc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)ccc2F)cc1	587139548	OLRRQLZENPCRNY-UHFFFAOYSA-N	423.369	6.129	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1	587900977	SWOKVNPAJGYWOK-RIYZIHGNSA-N	418.876	5.425	30	1	HKEF	
CC(=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)CCC=C(C)CCC=C(C)C(=O)O	2356645443	QOEFPFBYOGNVTJ-UHFFFAOYSA-N	424.581	6.611	30	1	HKEF	
C=C(CCC/C(C)=C/C=C/[C@H](C)CCCc1ccoc1)C[C@@H]1OC(=O)[C@H](C)[C@@H]1O	6003374	RJBUJQUSGFZAMF-BDUTYPNISA-N	400.559	5.780	30	1	HKEF	
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C#N)Oc1ccc(F)cc1-3	13527217	GPYINFZHNYJFJI-MSXFZWOLSA-N	408.476	6.862	30	1	HKEF	
CCCCCCCCCC/C=C/C=C/[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C	103262674	OMPRCJUUKMLXGN-ZRYVUEQXSA-N	423.638	6.363	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCC	138491362	QCOWNEUAMDSCFW-LJAQVGFWSA-N	408.799	11.415	30	1	HKEF	
CC(C)[C@H](CO)NCc1nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1F	218701126	RXAFJRPQKRFHCK-KRWDZBQOSA-N	424.360	5.032	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355080	PRWRUJUZRNWGFE-BXKPJGFKSA-N	410.529	6.956	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)Cc1cc(Br)ccc1-2	587909177	RQNNUAVLSNUJHN-UHFFFAOYSA-N	409.710	6.082	30	1	HKEF	
COc1cccc2cc3c(nc12)C1(NCC3)C(C)=CC(=C2C=C(C)C(=O)C(C)=C2)C=C1C	963057162	MFSLHVBLVGRNAS-UHFFFAOYSA-N	424.544	5.263	30	1	HKEF	
CCCCC[C@]1(CCC(=O)OCC)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963209408	WQNQELIGHRXDLC-BDYUSTAISA-N	418.581	5.928	30	1	HKEF	
CN(C)c1ccc(C=CC(=O)C(C(=O)c2ccccc2)=C2SCCCS2)cc1	2356305015	MLEIJDJQGNDHMM-UHFFFAOYSA-N	409.576	5.300	30	1	HKEF	
C=C(C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)C(C)C	2356312917	MWHOVZWWDCJZFC-XGZDGSBNSA-N	414.718	7.881	30	1	HKEF	
CCCCCCCCC[C@@H]1C[C@H](CCc2ccc(O)c(OC)c2)O[C@](C)(OC)O1	2356355926	WWPGGLGQAKDKQO-ZFGGDYGUSA-N	408.579	5.968	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1	2356573542	REEAMKRJVSFATG-QEFHDYNCSA-N	402.531	5.399	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC	2356596163	BJWJSOYJPSJWKC-WPYPAFOOSA-N	400.559	5.528	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2356601231	ONLWBSUVTLKLAP-HJJHGXCFSA-N	422.697	8.153	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)C[C@H](O)[C@]4(C)C3=CC[C@]12C)C(C)C	2356682752	RKMPSFOSOYAPDZ-ZMWYWQKYSA-N	412.658	6.446	30	1	HKEF	
CCOP(=O)(OCC)C(C[C@@H](C#N)c1cccs1)P(=O)(OCC)OCC	27520520	LIYPNSMHVSJBLD-AWEZNQCLSA-N	423.408	5.604	30	1	HKEF	
CCCCCCCCCCCCCC[P@](=O)(O)C[C@@H](CC(=O)O)C[N+](C)(C)C	43356631	BHJOYFXNSXEEEI-NRFANRHFSA-O	420.595	5.755	30	1	HKEF	
CCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	49766420	BLURSICPPVURTR-UHFFFAOYSA-N	410.466	5.058	30	1	HKEF	
Cc1cc(C)cc(CN/C(=N\O)c2cccnc2Oc2ccc(C)c3c2CCC3)c1	72102386	FLXZEXLLJINIOJ-UHFFFAOYSA-N	401.510	5.213	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCC	85831532	QKRAILWBHKPTOP-AREMUKBSSA-N	410.727	8.929	30	1	HKEF	endogenous,in-man
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(C#N)nc3)ccc21	96258401	GTGXNMDJBPTBRB-UHFFFAOYSA-N	417.601	6.172	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1	103993811	IXQASCDJLXSRTA-ONZPZFSWSA-N	418.331	5.457	30	1	HKEF	
C=CCc1cccc2nc(/C=C\c3cc(Br)c(OC)c(OCC)c3)[nH]c12	586976586	AWJHTGSZJOTGAT-KHPPLWFESA-N	413.315	5.632	30	1	HKEF	
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5CC4=C3C=C[C@@]21C)CC7	587215529	JBLHYBUIKFISAE-NLTHHUHSSA-N	421.584	6.273	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2ccc(C)nc2c1O	587911337	PPSMRFJUMXHSQZ-UHFFFAOYSA-N	402.675	5.073	30	1	HKEF	
CCCCCCCCC(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1ccccc1O	653831356	XNKIWEXUNGXVIM-JOCHJYFZSA-N	408.542	5.429	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3c2n(CCC#N)c2ccccc32)N1	962962444	VUDRVUOJIPJZTD-CLYVBNDRSA-N	408.549	5.540	30	1	HKEF	
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1	1857656668	ABWHITDONZSGPJ-NTCAYCPXSA-N	420.848	5.381	30	1	HKEF	
CC(C)=CC[C@@H]1C[C@@]2(C)C(=O)C3=C(OC(C)(C)C=C3)[C@](C(=O)C(C)C)(C2=O)C1(C)C	14637135	BPOCLMQPYBCJEU-CXAHNHKCSA-N	412.570	5.378	30	1	HKEF	
CC[C@]1(c2ccccc2)OC1(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1	29308321	CLYPHAMMJJIYFU-RUZDIDTESA-N	416.473	5.117	30	1	HKEF	
O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CC[C@H]2CCCC[C@H]2C1	72182811	HNTBRFOFTJPWTI-LLAIMOCASA-N	420.340	5.829	30	1	HKEF	
N#C[C@H](c1cccc(Cl)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73369171	ZAGKNPYDHGJGOU-HXUWFJFHSA-N	420.299	5.407	30	1	HKEF	
CCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2	169311869	JACRHXNQTAACJP-DHZHZOJOSA-N	415.533	6.438	30	1	HKEF	
C#CCn1c(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587755810	QSLLZMPVOUJJJN-DMZKTXOQSA-N	411.318	5.108	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587795140	QSQXVWBSQBBPLL-PSLXWICFSA-N	424.313	5.377	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1O	587795696	IXDISXRGQKWAFV-YUNKPMOVSA-N	420.322	5.045	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c2ccccc12	587889191	WQPFTICQEFWMLG-UHFFFAOYSA-N	402.708	5.510	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](NC(C)=O)c2ccc(F)cc2)cc1	587916388	JDERZEOZZDGWJE-DEOSSOPVSA-N	407.872	5.113	30	1	HKEF	
COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	653884582	CHIVYXWZAIGRIN-NXVVXOECSA-N	413.452	5.496	30	1	HKEF	
Cc1cccc(NC(=O)/C=C/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1	653919319	ZZESXAMIYUHVMT-FOCLMDBBSA-N	415.496	6.248	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@H](C)C[C@@H]4[C@@]3(C)CC[C@@]21C	685935814	WSTYNZDAOAEEKG-OSKDIXCZSA-N	420.593	6.422	30	1	HKEF	biogenic,in-vitro
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(F)cc2)nn1	1857757891	ABAMEYNBQMEXHH-HRHCJDDBSA-N	415.512	5.135	30	1	HKEF	
CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C(C(C)=O)[C@@H](O)[C@@]3(C)[C@@H](O)C[C@H]21	2356401137	UMVZFBCJEYISPX-IMCMADGYSA-N	402.619	5.293	30	1	HKEF	
CC(C)=C[C@H]1CC(C)=CCCC(C)=CCCC(C)=CCC2=C(O)C(=O)C1=C(O)C2=O	2356446481	KKLNZLFIECUADF-FQEVSTJZSA-N	410.554	6.538	30	1	HKEF	
CCCCCCC[C@@H]1C[C@@H]1CCC(=O)OC=CC=C(Br)COC(C)=O	2356490425	IGWLQLNRNKKQCR-MSOLQXFVSA-N	415.368	5.662	30	1	HKEF	
C=C1CCC(=O)C=C1C=C[C@]1(O)CCC[C@]2(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@H]12	2356582165	CIYNDEHOHLAUJG-ZCFUWVSLSA-N	414.630	5.913	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)C(C)=CC)[C@H]1CCc1ccoc1	2356631711	LPOCEICDLOVGPQ-MBIDVBTESA-N	400.559	5.471	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@@]21C	2356851689	QIPMNTFZFUFTDE-RYRXHPIWSA-N	416.646	5.635	30	1	HKEF	
CCCCCCCCCOC(=O)C[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800489	AMSRIEZDPSEPKY-BAZHDFBLSA-N	424.622	5.593	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1	38147478	FLTPLFDKJGYIFJ-UHFFFAOYSA-N	405.523	5.268	30	1	HKEF	
CC(C)S/C(N)=N\c1ccc(OCCn2c3ccccc3c3ccccc32)cc1	40401353	MPIWQAFQFHJCCK-UHFFFAOYSA-N	403.551	5.961	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@@H](C[S@+](C)CCO)OC	43226674	JANPNZJIZSUAAQ-HOFKKMOUSA-N	405.709	5.740	30	1	HKEF	
Cc1ccc2nc(/N=C3\C(=O)N(CN4CCCCC4)c4cccc(Cl)c43)sc2c1	45389348	HQKNEUGHMUKXOE-QQTULTPQSA-N	424.957	5.169	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC	64446884	WFIUCUDLPVLVFK-NRFANRHFSA-N	413.643	6.924	30	1	HKEF	
CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)N4CCCc5ccccc54)cn3)c2O1	72100823	SXIWCEUNTHFDMS-PNHLSOANSA-N	415.493	5.176	30	1	HKEF	
Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)N2c3ccccc3CC[C@H]2C)c1	72182621	GFPDXWOVQLCQQU-FCSFWHPOSA-N	401.510	5.776	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2cccs2)c1	200849704	SCDDAEJRZKATBD-UHFFFAOYSA-N	400.459	5.355	30	1	HKEF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCC#N)cc1OC2(C)C	223586107	RTMUDYKVYDHMOF-RTBURBONSA-N	411.542	5.518	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#C/C=C/CCCC/C=C/C=C/Br)O1	238773753	SIGCVFNQCARPAM-AELYWPECSA-N	409.364	5.462	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257440779	HYALICAWDSDCPS-GWLYXENZSA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
Cc1cc(C)cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587333070	FTEFVUWJNKTSBQ-NOZRDPDXSA-N	401.437	5.316	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Cl)=CC(=NCl)C=C2Cl	587702745	FERNGVLKSLALII-CIFJEQONSA-N	424.528	5.172	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587801236	DYIFPRURDWRCKW-LAJNKCICSA-N	412.306	5.069	30	1	HKEF	
CC[C@]1(c2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963184989	DKOVBTQUTIPNRX-LOSJGSFVSA-N	421.371	6.770	30	1	HKEF	
CC(C)Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1	1772653301	FHHKAFDWLADMHX-YWROOUKNSA-N	418.518	5.871	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC=C[C@H](O)[C@H](O)[C@H](O)CO	2356788430	XABWPSCDPCHHDR-VXNXHJTFSA-N	400.644	5.269	30	1	HKEF	
C=C(C)CC[C@@H](Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O)C(=C)C	14813230	NPTHXJUVZWZDJB-GAJHUEQPSA-N	408.494	5.601	30	1	HKEF	biogenic
CCN(CC)CCC[C@H](C)Nc1c2ccc(N=[N+]=[N-])cc2nc2ccc(OC)cc12	33754099	OJZRYFDOXJOKNZ-INIZCTEOSA-N	406.534	6.261	30	1	HKEF	investigational
COc1ccc(-c2cncc(C#N)c2Nc2cccc(Oc3ccccc3)c2)cc1OC	40954488	KERSBDKYDOSALI-UHFFFAOYSA-N	423.472	6.173	30	1	HKEF	
CCCCCCCCn1cc(CC(=O)N(C)C)c2cc(-c3cccc(C)c3)ccc21	64549339	BFZPGLPDBTVKOI-UHFFFAOYSA-N	404.598	6.608	30	1	HKEF	
CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c1	72181998	JTSHJAHWPMQQJC-RTBURBONSA-N	424.589	5.660	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@H](O)C[C@@H]1O	100217900	OFHCOWSQAMBJIW-UNAKDLRSSA-N	400.647	6.590	30	1	HKEF	
C=CCCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	101505030	CCXOXKSAHHQWSK-UTOWWEERSA-N	413.629	6.630	30	1	HKEF	
C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	152910185	CGUJNZGCCXPWEZ-OHPSOFBHSA-N	412.702	7.945	30	1	HKEF	
C=C(CC[C@](C)(O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	255273734	VRCVXRWYXYWACO-YFJYPRTLSA-N	412.658	6.590	30	1	HKEF	
C=C(C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O1	473167910	IMDHTPGWHKEDKV-ZRRVHCGDSA-N	410.598	6.032	30	1	HKEF	
C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2ccc(C#N)cc2[nH]1	587055430	QOFVZFRWTSUKPM-ZDUSSCGKSA-N	424.287	6.674	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2c1	587117319	RLAHOMFDAAZUFQ-UHFFFAOYSA-N	414.218	5.077	30	1	HKEF	
C[C@@]12CCC(=O)C=C1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348883	FJLQENWBQFLZJV-CAOCKLPOSA-N	406.453	5.109	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2nc(S)sc2c1	587920575	JVOBUBQUOSUUQT-UHFFFAOYSA-N	410.745	5.409	30	1	HKEF	
CC(C)(C)C1=C[C@@]2(NCCc3c(Cl)cc(Cl)cc32)[C@@H](C(C)(C)C)C(=O)C1=O	963118832	ZWNPRCIWUQKFMF-KNQAVFIVSA-N	408.369	5.121	30	1	HKEF	
Cc1cc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(F)cc1Cl	963189739	MCQASYIBDPJGSI-LOSJGSFVSA-N	404.916	6.174	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)/C1=C(O)/C=C/c1ccc(O)cc1	1642676533	KTIVCLDLKSWEPD-WRLFMOQESA-N	422.521	5.599	30	1	HKEF	
CCCCS[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857747625	SIFBEQGJPHXNOV-ADYOCOSQSA-N	418.559	5.561	30	1	HKEF	
CCCCCCC[C@H](CC=CCNC(=O)CCC(=CCl)C1=CCCCC1=O)OC	2356428338	HVPYAVXGYQMIII-OAQYLSRUSA-N	424.025	6.007	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C	2356574336	WOOKNJANWWBKHW-UPQHOCQUSA-N	414.674	6.527	30	1	HKEF	
C[C@]1(C=O)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@@H](O)[C@@]3(C)CC[C@@]12C3	2356616889	JSIUMOXFRCJZCE-HBNRFZRPSA-N	424.581	5.185	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@@H](OC)C(C)=CC(C)=CC[C@@H](C)N=C)OC)OC)OC	2356618501	WPQAECFNCNCTGZ-MRKXFKPJSA-N	409.611	5.165	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C)CC[C@H](C[C@H](CO)CC1=CCN=C1)C3	2356812317	BTKNTHLYOYWKCD-KTRZFZSDSA-N	407.642	6.377	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)Nc1c(C)ccc2c1OC(C)(C)C2	36349364	CZKHKIWJFGVFMT-UHFFFAOYSA-N	415.662	8.128	30	1	HKEF	
N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4ccc(Cl)cc4)c3c2)c1	40878224	FQGYKUVTUNDQRK-UHFFFAOYSA-N	414.856	5.542	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N[C@H]1C[C@H](C)CC(C)(C)C1	72179973	DZBGRQVAMNKBND-ROUUACIJSA-N	411.546	5.601	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)NCC(C)(C)C[N+](C)(C)C	96906264	OOVRLVKDHBGWFG-UHFFFAOYSA-O	411.739	7.097	30	1	HKEF	
C=C(CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255201950	CFOXQEZGDCZKBP-FLZHUCOMSA-N	410.686	7.987	30	1	HKEF	
CCc1cccc2c([C@]3(CC#N)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12	587588065	JGELOMSRSGXLQI-NVQXNPDNSA-N	424.456	5.207	30	1	HKEF	
O=C(c1c(-c2cccs2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)F	587625670	IQZLKDNCJQJRJC-UHFFFAOYSA-N	413.289	6.382	30	1	HKEF	
N#Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625889	LQQIJHKFBYYEJE-UHFFFAOYSA-N	420.259	6.346	30	1	HKEF	
Cc1ccccc1-c1ccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)cc1	587959993	UFJOCRXZVKSULU-UHFFFAOYSA-N	402.295	5.763	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cc(O)ccc1F	1857563758	KVKDPRKSBDHETN-YIOBJHAYSA-N	420.568	7.130	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1CN1[CH]C=CC=C1	2356321906	DHBPBQXWSIPMCT-PPKJMBTNSA-N	422.589	6.211	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H]1O[C@@H](OC(C)C)CC1=COC(C)=O	2356638931	XMYJMCJXUWUUNU-CFXNPWLASA-N	418.618	6.552	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356791159	GLWGACKMAHGDHI-JLUYZPKXSA-N	414.630	5.315	30	1	HKEF	
C/C(=C\CCCC#N)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)[C@@H]1CC(=O)O	13862219	NOPMAKMFPGTZEJ-UPKMDZOUSA-N	415.662	7.622	30	1	HKEF	
C[C@H](NC(=O)CCc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	28705142	OGJJCDJMZKPPPI-UQBPGWFLSA-N	416.952	5.675	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C	38726400	BSFHWMNYTJRBTJ-SXCHWCKKSA-N	402.575	5.064	30	1	HKEF	
CC12CCC(OCC(=O)Nc3ccc(-c4nc5cc(C#N)ccc5o4)cc3)(CC1)CC2	66112526	SHIBFTMOBHRYLK-UHFFFAOYSA-N	415.493	5.434	30	1	HKEF	
C=C1C[C@]2(CC[C@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1	85547226	VXRPJKGIDFYDRR-OXINFASPSA-N	412.658	6.666	30	1	HKEF	biogenic,in-vitro
O=C(O)c1cc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)ccn1	96272562	KVCRKEXHBSUGBG-ITYLOYPMSA-N	414.490	5.209	30	1	HKEF	
CO/N=C(/c1ccc(OC)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103276196	FJFKEXSTHOWYJL-MEFGMAGPSA-N	416.399	5.087	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169322433	RKAMGZGOYLPRMT-VAIYNUEBSA-N	413.602	5.833	30	1	HKEF	
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)c5ccc(C#N)cc5)[C@H]4CC[C@]3(CC1=O)C2	299854526	ABNXZOJJQCMFET-FIVJYGDRSA-N	418.581	5.413	30	1	HKEF	
O=C(Nc1ccc(N=C2C(=O)Nc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1	473108881	PNMMKQGSIKXODD-UHFFFAOYSA-N	424.382	5.422	30	1	HKEF	
C[C@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129898	NXWRGXMIYVHSQA-RXMQYKEDSA-N	406.170	5.422	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O	587437755	ACMLMAWXLRENAM-DYRZZGSRSA-N	419.521	5.062	30	1	HKEF	
C=C(CC)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356473844	SFQXJRUERXRORW-GDOOLVACSA-N	424.713	8.111	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@@]3(C)CC[C@]12C	2356558406	YTTSTILQZWUCRJ-SPRXZWAZSA-N	406.610	7.243	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3=CC[C@@]12C	2356624651	JABICPUHELULCU-QRUDTHAUSA-N	422.609	5.753	30	1	HKEF	
C=CCc1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1	66259460	JIAVBIPTUDDCFR-UHFFFAOYSA-N	400.438	5.743	30	1	HKEF	
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NC(C)(C)C)cc1	73389713	OASJNGGOUCKBLZ-UHFFFAOYSA-N	420.944	5.133	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3cc(C=O)ccc3O)c2O1	95588771	LLUHOVCKCCAJFW-MUNMYPBESA-N	418.489	5.717	30	1	HKEF	
CSc1ccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1	95595172	MHTJWBMZUNYDEC-XMMPIXPASA-N	418.539	6.133	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(=O)OCc2ccccc2)c1Br	103273977	TYVSDUKOJIKOJG-UHFFFAOYSA-N	415.674	5.326	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccncc2)/C1=C(/O)OCC(C)C	103895305	CDBZGICIHQETFL-UEFSRMGGSA-N	416.521	5.483	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	142648851	LWQQLNNNIPYSNX-PVQMXMNTSA-N	412.614	5.091	30	1	HKEF	
CCCCCCCCCCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1	205993517	WMXGOQUVNNTKFB-FQEVSTJZSA-N	405.631	6.124	30	1	HKEF	
CC(C)(C)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625757	MVRZNJILYKGEAC-UHFFFAOYSA-N	403.341	7.309	30	1	HKEF	
CCOC(=O)c1c2ccccc2c(C#Cc2cc(Cl)ccc2OC)c2ccccc12	587910045	IPFKWJXXCHAAEZ-UHFFFAOYSA-N	414.888	6.232	30	1	HKEF	
COc1ccc2c(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)cn(C)c2c1	653895783	QZKANASUAJVVRG-UXBLZVDNSA-N	403.478	5.276	30	1	HKEF	
CCCCCCCCC[C@@H](C)CCCCCCCCCCCCCCCCCCO	2356645556	VOSBIRFSIFILGC-GDLZYMKVSA-N	424.798	10.387	30	1	HKEF	
CCCCCCCC=CCCCC=CCCC[C@H](O)CCCCCCCCCC	2356742964	OPWUCEKCDAHVRN-MUUNZHRXSA-N	406.739	9.692	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCC=O)CC[C@@H]32)C1	2356762319	RCBMGURCMZBTLG-VEWMLWQXSA-N	402.619	6.192	30	1	HKEF	
C=CCCC=CC=C(C)CC(=C)C=C(C)CC[C@H](O)C(=C)C[C@@H]1O[C@@H](C)C[C@@H]1O	2356799034	TXLRGMOMPCYISX-CQJMVLFOSA-N	400.603	5.973	30	1	HKEF	
CSc1ccc(-c2ccccc2[C@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1	13680854	AINATGOAAJKINN-WOJBJXKFSA-N	400.494	5.234	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@H]3[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	13985847	LTTDETGPYPVMCP-QOFIXJPPSA-N	402.619	5.315	30	1	HKEF	
C[C@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1	28529824	OBDVISXWHNTJLP-AWEZNQCLSA-N	417.875	6.211	30	1	HKEF	
C=C1/C(=C\C=C\[C@@H]2CCC[C@H]([C@H](C)CCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O	29235038	XFGKQMKMUYHCJX-RTRKUWNWSA-N	404.635	5.561	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1nc(C)c(-c2ccc(OC(C)C)c(C#N)c2)s1	40566764	NSRYEUXNVMVKLS-UHFFFAOYSA-N	420.534	5.770	30	1	HKEF	
CC1=CC(=O)C=C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O	64527979	YSJVXRLCNZMPFO-VHFRWLAGSA-N	418.662	6.981	30	1	HKEF	biogenic
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C	71281532	GBAGTCNHJJTJIL-YVVZYAQMSA-N	424.625	5.545	30	1	HKEF	in-vitro
Cc1ccc(/C(=N/O)NCC2CCCCC2)c(Oc2cc(Cl)ccc2Cl)n1	72186289	CZAZYKOTEVKMHU-UHFFFAOYSA-N	408.329	5.795	30	1	HKEF	
CN1CC[C@H](Oc2cc(Nc3nc(-c4ccc(C#N)cc4)cs3)ccc2Cl)C1	206815099	ABGAPCFKGYQLRD-KRWDZBQOSA-N	410.930	5.162	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c12	587082383	LZWNZAFWTLJPMJ-UHFFFAOYSA-N	416.271	6.019	30	1	HKEF	
N#Cc1cc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1C(F)(F)F	587148731	FLDWJLBWPLZBBS-FQEVSTJZSA-N	410.374	5.794	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@@](CCCCCC#N)(c1ccc(Cl)nc1)NCC3	963072105	XDEAPZTYHFZTIT-XMMPIXPASA-N	420.944	5.155	30	1	HKEF	
C[C@]1(c2ccccc2N2CCOC2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963187579	IOSGVVBXVZHGMD-XNMGPUDCSA-N	423.516	5.030	30	1	HKEF	
COc1ccc2c(c1)[C@@](c1cccc(C#N)c1)(C1CC1)N(Cc1ccc(F)cc1)CC2	963300406	DWBUXGROAHEZDC-MHZLTWQESA-N	412.508	5.418	30	1	HKEF	
COc1cccc([C@@H](c2c[nH]c3cc(C#N)ccc23)c2c[nH]c3ccc(C#N)cc23)c1O	1911584655	FCFGNAORPZZPPU-VWLOTQADSA-N	418.456	5.287	30	1	HKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@](C)(O)[C@H]1Cc1c(O)c(Cl)c(C)c(C=O)c1O	2356323712	MEIPUVUACMMZNC-NVVBAYIOSA-N	406.950	5.494	30	1	HKEF	
CCCCCCC=CCCCCC[C@H](CCc1ccccc1)[C@@H](C(=O)O)[C@H](C)O	2356546638	ORWVNZHLYFZXBY-CAOCKLPOSA-N	402.619	6.794	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)OC	2356680361	FVEKOPZXGWDAEL-OJJQZRKESA-N	412.699	7.690	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OCC=Cc1ccc(O)cc1	2356689842	AUPMFUOQLMOLGB-UHFFFAOYSA-N	416.646	8.210	30	1	HKEF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@H](C#N)c1ccccc1	13732421	SVUMTANOKHEFLH-XMMPIXPASA-N	421.548	5.286	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC)CC2=O	14813214	VRMRECOMNBQHJO-GKVSMKOHSA-N	422.521	5.904	30	1	HKEF	biogenic
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C	73295186	OJMBRKQSYMYLOI-UHFFFAOYSA-N	413.542	6.918	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=C[C@H](OCCCC)OC1=O	200556462	XFALGVUKOGQTKL-QZVVCZJMSA-N	404.547	5.256	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCCCC[C@@H](C)C(=O)O	222908687	NSAOXSCITFUJJL-ZXAYODBVSA-N	408.711	9.475	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	255224177	KVMYKLHJBYIOKD-GZLALSSBSA-N	412.658	6.542	30	1	HKEF	
C=CCc1cccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c12	587146992	DXECAAZRKFRKMD-UHFFFAOYSA-N	402.425	5.471	30	1	HKEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)c(Br)cc2[nH]1	587189526	DCHIOBPHEYAJAJ-SECBINFHSA-N	421.092	5.100	30	1	HKEF	
O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1	1857752691	UNYWVKOJNHJOFG-RIUHWNRSSA-N	405.910	5.539	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=CC=CC=C(C)C=CCO	2356518124	GMQZSQMIENYQEB-ZRJLEYOISA-N	410.598	5.751	30	1	HKEF	
CC(=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O)CC[C@]1(C)CCC=C(C)[C@H]1C	2356562616	YBVKKXUZRPNHQO-IBVKSMDESA-N	413.602	5.969	30	1	HKEF	
N#Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2cccc(F)c2)cc1	95568186	QDKIGNDDRBWHDU-UHFFFAOYSA-N	406.258	5.365	30	3	HKEF	
CC(C)=CCc1c(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c2c1OC(C)(C)C=C2	14696225	WXGMWAVCDCMEQJ-XYOKQWHBSA-N	406.478	5.392	30	1	HKEF	
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	14884937	NYGYGFOLOACYGB-ACCOZQOVSA-N	422.521	5.209	30	1	HKEF	
C#C[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	26272496	ZDYWZQJKHBMNPF-DLBGYGIOSA-N	410.686	8.633	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	28539152	QJFAABXOMYWNGP-DYYZXQNHSA-N	419.610	5.559	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1	34803463	FSLIASFBWRGZPB-UHFFFAOYSA-N	412.618	8.181	30	1	HKEF	
C=CCN1[C@H](c2ccccc2)[C@@H](C)C(=NOCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1	95576185	UHCRBPBWWYAOOQ-FKYXBBJVSA-N	424.588	6.816	30	1	HKEF	
CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C	96014867	IYPOYTOMWGNYHY-QOYGTXLBSA-N	414.630	5.747	30	1	HKEF	
COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1	103540330	JGJDQPRQQDZILN-HFEWCJDKSA-N	409.507	5.308	30	1	HKEF	
N#CCc1ccc(-c2noc(-c3cnn(C4CCCCC4)c3-c3ccncc3)n2)cc1	114612410	UPCPHAMZSGMJFM-UHFFFAOYSA-N	410.481	5.233	30	1	HKEF	
CC(C)(C)OC(=O)[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1	169724143	NWZCVFWUWIKHND-JZWVFAODSA-N	417.505	5.136	30	1	HKEF	
CN(C)[C@]12C/C(=N\O)[C@H]([C@@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2	253694483	AGVITXYHTDRRPE-FRKRQGLNSA-N	403.353	5.805	30	1	HKEF	
C[C@]12C=CC(=O)[C@]3(C)C1=C(OC2)C(=O)[C@]1(C)C2=CC[C@H](c4ccoc4)[C@@]2(C)CC[C@H]13	255234217	MHHWKYUSJKVZMV-MCUCTBCISA-N	404.506	5.134	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341320	WVYQGLFQERSWPO-KXXXHFJOSA-N	401.437	5.335	30	1	HKEF	
CCCCCCCCCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445853	OYCXLUDTLNNKOY-YIXXDRMTSA-N	406.566	6.869	30	1	HKEF	
CCn1c(-c2ccccc2)c(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)c2ccccc21	587627407	VDWVSRBNTBFQRY-UHFFFAOYSA-N	409.920	7.310	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NC2CCN(CC3CC3)CC2)c1	1772608318	GUMTYFWUQRGENV-UHFFFAOYSA-N	410.949	5.302	30	1	HKEF	
CC1(C)O[C@@H]1CC[C@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1	1857592540	ZNKZXFARKDTVCO-FBLLAGFSSA-N	408.494	5.140	30	1	HKEF	
O=C(/C=C\Nc1ccc2cc[nH]c2c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12	1857770690	ZYJUSWDRCYEJHL-QBFSEMIESA-N	412.880	5.945	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H](OC(=O)C(C)=CC)C3	2356482027	FYVXMHJKDSXVAE-NHMJFVGOSA-N	400.559	5.528	30	1	HKEF	
C=C1C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C(=C)[C@H]1O	2356650781	QVMGGORUQUGORU-RCIGOLHVSA-N	410.686	7.721	30	1	HKEF	
COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc(F)cc2)C=CC3=O)c1CO	2356808641	ZAPWGHBKIOCTIG-UHFFFAOYSA-N	413.448	5.455	30	1	HKEF	
COc1cc(C)c(C2=C(C)C(=O)c3c([nH]c4ccccc34)C2=O)c2c1[nH]c1ccccc12	13376985	WNIJCVSAQYOBMV-UHFFFAOYSA-N	420.468	5.972	30	1	HKEF	endogenous,in-man
N#Cc1c(O)nsc1Nc1cc(Cl)ccc1OCc1ccc2ccccc2c1	28707458	WVBHOXLXCNHDQX-UHFFFAOYSA-N	407.882	5.850	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820614	KLBGJWZOEBVXJL-GJAZBXDESA-N	414.718	8.025	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1	35968425	PYFCPUVKSLJFQH-UHFFFAOYSA-N	405.519	6.067	30	1	HKEF	
CCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Cl)n1	40866826	BPWWBLKFOWUVNM-UHFFFAOYSA-N	416.872	5.518	30	1	HKEF	
CCCCCCCCCCCCCCCCCCO[C@]1(C)NC(=O)C(C(N)=O)=C1C	43366287	ATUJTFRDKCXFRO-VWLOTQADSA-N	422.654	5.912	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CC(=O)C1=CC(=O)O[C@H]1O	71296702	IPBLGDJWQYKQGZ-WDNHSUACSA-N	400.559	5.273	30	1	HKEF	
O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CC[C@H]2CCCC[C@H]2C1	72101249	WRZFHGCASKVLOB-PBLSQTKMSA-N	401.510	5.675	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	96014273	HYALICAWDSDCPS-QZWZYXALSA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
CC(C)=C1CC[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCC1=CC(=O)C=CC1=O	96914152	WYEFLRWXHXJUQR-FDCRXGIOSA-N	408.494	5.051	30	1	HKEF	
C=CCn1c(O)c(/N=N/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21	101738594	RXJYNFGJMZIRBJ-BYYHNAKLSA-N	421.460	5.647	30	1	HKEF	
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl	103520978	LSHFVDWUMZIZAB-DTBMRADHSA-N	408.325	6.145	30	1	HKEF	
N#CCCCC/C=C\C/C=C/CCCCCCCCCCCCc1ccc(C=O)[nH]1	209593148	KRMYZGQJGRVDGO-ZFILXNNPSA-N	410.646	8.247	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@H]3[C@@]2(C)CC[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]32C)C1=O	255226103	LHXQBDMMENBRBK-QYTDMXCUSA-N	408.582	5.629	30	1	HKEF	
C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3ccc(CO)c(CO)c3)CCC[C@@]21C	299831014	NGKKLIJUBZVOLP-NAVXPBGMSA-N	410.598	5.072	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587227839	ACGWHBYASPNKBB-UHFFFAOYSA-N	419.875	5.524	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587733582	OTODAWLVMISJOI-GTJPDFRWSA-N	411.274	5.343	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N(c1ccccc1)c1ccccc1	587902535	GYUHJDRYIIWUFZ-UHFFFAOYSA-N	409.916	7.218	30	1	HKEF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)c1	587930609	DTSRZCBIWSFKJB-UHFFFAOYSA-N	420.266	5.245	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(O)c2[nH]1	587964696	GPKBGZCDLPYTHZ-DEFJSTEDSA-N	408.586	6.205	30	1	HKEF	
COc1ccc(Cl)c2c1CCN[C@]21C=CC(=O)C(c2ccc(C(C)(C)C)cc2)=C1	963257102	HDBGEXUQNJIJRQ-VWLOTQADSA-N	407.941	5.210	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2c(F)cccc21	1772634948	GBEBOKLLIAEYRK-UHFFFAOYSA-N	410.621	7.199	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2cc(F)ccc21	1772647893	DKFURXYKNGPIQG-UHFFFAOYSA-N	410.621	7.199	30	1	HKEF	
C=C1C=C2[C@]3(CC[C@H](C4CCCCC4)[C@]2(C)[C@@H]2[C@@H]1C2(C)C)CCC1(CCCC1)[C@@H]3CO	2356488190	CAEPUEHTCHMZGE-IZZWYIMCSA-N	422.697	7.701	30	1	HKEF	
N/C(Cc1c(Cl)cccc1Cl)=N\C(=S)Nc1ccc(Cl)cc1Cl	26290084	MHVKSENQEFUIBU-UHFFFAOYSA-N	407.153	5.597	30	1	HKEF	
CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)O)cc1	43422631	ZEBRLZLMXVGHJA-GHVJWSGMSA-N	402.619	8.035	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@H]1CC[C@H](COP(=O)(O)O)C1	43504352	FBFXHUQKYQJPBJ-XSOUEMDHSA-N	416.583	7.550	30	1	HKEF	
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C	86051709	ZJVXDMICLAHVAH-QLXWAKTBSA-N	410.730	10.007	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257449461	IVVQZKHUQOPDBT-MPYZKANZSA-N	410.642	6.510	30	1	HKEF	endogenous,in-man
C[C@]1([C@H](C#N)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329208	CNWVILHIPHBQSJ-JCTONOIOSA-N	405.400	5.095	30	1	HKEF	
N#Cc1ccccc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568269	BGCAVPAFJRGERU-RPLLCQBOSA-N	419.436	5.169	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C2(NC(=O)OC(C)(C)C)CCC2)cc1	587905717	FWHKOROXBQRNLU-UHFFFAOYSA-N	411.929	5.652	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	587957428	ZTHFLWOFFLBICJ-UHFFFAOYSA-N	417.269	6.130	30	1	HKEF	
COc1ccc2c(c1OC)[C@](C)(c1cccc(-c3cccc(C#N)c3)c1)N(C)[C@H](C)C2	962628197	LOEWDCNSKBTPLV-CLYVBNDRSA-N	412.533	5.382	30	1	HKEF	
CCOC(=O)[C@@H]1CCC[C@H]([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)C1	963197874	UHUCMNKKDSXZKR-TVYALGDOSA-N	402.538	5.220	30	1	HKEF	
CCCCCCCCCCC=CCCCCCCCc1cccc(O)c1C(=O)O	2356349578	IVDXTHICTYHUOZ-UHFFFAOYSA-N	402.619	8.061	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3=O	2356519276	UOHNARRKDSHFLD-MDFMHRHBSA-N	410.642	6.654	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]21C	2356598336	MSCWSOWKOTUZOA-GOMPUXTASA-N	420.549	5.246	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356692067	IEKSXMCTPPBIAY-LLJCHHDQSA-N	416.646	5.683	30	1	HKEF	
CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c1OCCC2=O	14261837	DJBINNZKEHJIFK-UHFFFAOYSA-N	403.563	6.156	30	1	HKEF	
COc1c(C(=O)OC[C@@H](C)CC2=CC(=O)c3ccccc3C2=O)ccc2ccccc12	28389632	VTUOQDRGGAGXRX-INIZCTEOSA-N	414.457	5.037	30	1	HKEF	
C=C[C@@H](CCc1ccccc1)C[C@@H](O)C(F)(F)c1ccc(Cc2ccccc2)cc1	29343637	ZRQDNSXPNYIHKO-HFZDXXHNSA-N	406.516	6.555	30	1	HKEF	
CCCCCCCC[C@@H](O)CCc1cccc(C[C@H](O)c2cccc(C(=O)O)c2)n1	36189797	GDESJWQAEUKLKR-RPWUZVMVSA-N	413.558	5.100	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCC(C)(C)C(=O)c1nc2ccccc2o1	44181711	MVCOTBPZLONRSJ-QXMHVHEDSA-N	411.630	8.684	30	1	HKEF	
N#Cc1ccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	58692358	OJZBNIZQGHEHOH-SVBPBHIXSA-N	415.581	5.095	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCC2=C(C)C(=O)C(C)=C(C)[C]2O1	100830965	LALWPXWRMGORIU-XZXLULOTSA-N	423.661	8.522	30	1	HKEF	in-man
C=C1CC[C@@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@H]([C@@H](C)CC[C@H](CC)C(C)C)CC[C@@H]12	104380858	RMDJVOZETBHEAR-ODPPPCKTSA-N	412.702	8.255	30	1	HKEF	in-man
C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118925001	RLQDOQMQCAYWQZ-VWNQJKBXSA-N	418.662	5.330	30	1	HKEF	
C=C(/C=C\[C@@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	211618768	NNNKVIHXBGJMHK-YUIKWGRWSA-N	408.670	7.929	30	1	HKEF	
CC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255268016	SRSDDLZWQZWBBZ-COACIERISA-N	424.669	7.166	30	1	HKEF	
CCCCC/C=C\C/C=C/CCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279249	PUQHPMJDQHQLTD-IXWMQOLASA-N	405.582	8.301	30	1	HKEF	
COc1cccc(-c2c(C)c([C@@H]3C(=O)C=C(C)OC3=O)nc3c2oc2ccccc23)c1	587367172	UJBNKEIGSDMHEW-NRFANRHFSA-N	413.429	5.078	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CC=O)[C@H]([C@]3(C)CC[C@H](O)CC3=O)CC[C@@]12C	606511439	YAKOGNWFSAFQBB-TUDAXWFNSA-N	418.662	6.217	30	1	HKEF	biogenic
CCCn1cc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21	653899300	QMNAMNQOBTXYJZ-LFIBNONCSA-N	423.509	5.372	30	1	HKEF	
C/C(=N\N=c1/scc(-c2ccc3ccccc3c2)n1-c1ccccc1)c1ccccn1	1772607607	XWNXUVZFCBEJQZ-ODVQESNOSA-N	420.541	6.079	30	1	HKEF	
CC1=C(C(=O)Nc2ccccc2C)[C@H](CCc2ccccc2)C2=C(CCCC2=O)N1	1857607705	HCSRAEDXQFFQQW-FQEVSTJZSA-N	400.522	5.067	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356309059	VHVYGWHTXBBBLX-UZINWLIJSA-N	422.641	5.960	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCCCC[C@H](C)C(=O)O	2356384277	NSAOXSCITFUJJL-SANMLTNESA-N	408.711	9.475	30	1	HKEF	
C=C[C@](O)(C(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356629918	VJZMDHUFPFDPDV-UBVJQUQJSA-N	400.647	6.136	30	1	HKEF	
C[C@H](CN1CCCC[C@@H]1CC1CCCCC1)c1cccc(/C(=N\O)c2ccccc2)c1	29412649	ZHHSWJYJBLWAAT-AQALBRAWSA-N	418.625	6.842	30	1	HKEF	
CCN(CC)N1CCCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21	72107651	INRMLOLBNJMBAX-UHFFFAOYSA-N	424.013	5.423	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC	86051744	INYZHMFILKJYAJ-PMERELPUSA-N	422.826	11.805	30	1	HKEF	endogenous,in-man
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1Oc1ccc(C(F)(F)F)cc1	103278905	OCKZIGGTIRELDR-QOMWVZHYSA-N	405.803	6.550	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1	103653292	CFHUKMWROODAMB-LJQANCHMSA-N	423.434	6.483	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	119252205	NEYDVBKPEQZSBX-ICVIQFQYSA-N	412.702	7.779	30	1	HKEF	in-man
CC(C)C(=O)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255268120	SSLWARVWYFRUNX-YVTGDLJDSA-N	412.614	5.523	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cc(C(F)(F)F)ccc1Cl	299847553	GPMUMGQHBULDAL-JUYAQVABSA-N	423.862	5.552	30	1	HKEF	
Cc1cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CC(F)(F)F	587502057	SNVVIMHVFLCODY-JOCHJYFZSA-N	416.443	5.320	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#Cc2ccccc2)s1	587611962	HXCZHUMKGNCREK-OZXSUGGESA-N	424.477	5.556	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1nc(-c2cnco2)ccc1OCc1ccccc1	587910567	IFOZPJQVTDRXLE-UHFFFAOYSA-N	416.864	5.377	30	1	HKEF	
CCCCCCc1cc(Br)sc1C#Cc1cc(Cl)ccc1OC	587919035	PMSGUHSAQJEKBE-UHFFFAOYSA-N	411.792	6.695	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-c2ccccc2)cc1	963191676	HFLRDCCRKLMSFE-WDYNHAJCSA-N	400.525	6.566	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC=C2[C@]1(C)CC[C@@]13O[C@]21C(=O)C[C@H]1C[C@@H](O)CC[C@@]13C	2356805862	ZYNABBZEOWILAN-RVBNUVOESA-N	414.630	5.843	30	1	HKEF	
C=CC[C@H]1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13493604	SGYVDHSYSUNSHF-XMMPIXPASA-N	423.556	7.550	30	1	HKEF	
N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OCc3ccccc3)c2c1	13859711	RHCZTPKNQGOZFM-UHFFFAOYSA-N	400.481	6.724	30	1	HKEF	
C[C@@]12CC[C@@H]3[C@H](C(CCc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	58534979	KASRJGUVAWHBSO-ZNZBEBECSA-N	403.566	5.449	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	104118466	KDGLPEOHCFCDGX-FBKQIBBUSA-N	418.331	5.457	30	1	HKEF	
C[C@]12C=C/C(=N\Oc3ccc([N+](=O)[O-])cc3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	169302500	ZLNBOQDMFBGWHD-QBZKAXKWSA-N	422.525	5.429	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	255197245	AVFLDWQHIWZEHL-PACNISQHSA-N	400.647	6.568	30	1	HKEF	
CCS[C@]1(SC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	256479159	DXEXNWDGDYUITL-CWAYHHJTSA-N	410.620	5.170	30	1	HKEF	world
CO/N=C(\CCC1CCN(CC2CCCCC2)CC1)c1cc(Cl)c(N)cc1OC	299867980	ZAKCOJKXWMIQSX-XTCLZLMSSA-N	422.013	5.354	30	1	HKEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1	587340160	UJMDCUDDCGAKKC-NOZRDPDXSA-N	401.437	5.316	30	1	HKEF	
O=C1C[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)Oc2c1ccc1c2CCCC1	587499084	KYHFYXDQJJWFMO-GFCCVEGCSA-N	402.281	5.070	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCC2CC2)c(Cl)c1	587882524	DVBGDKSJLPJJSM-UHFFFAOYSA-N	422.739	5.146	30	1	HKEF	
Cc1ccc(C[C@@H](c2nc3ccccc3[nH]2)c2nc(-c3ccc(C#N)cc3)cs2)cc1	587921513	AXOLYDHFXGZELS-NRFANRHFSA-N	420.541	6.241	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C)c2[nH]1	587965791	XZBALRMMIJNOCO-XKEJGBKOSA-N	406.614	6.808	30	1	HKEF	
CCCCOc1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cc1Br	587965927	DTDKMPMRPVHCCP-KTKRTIGZSA-N	413.315	5.709	30	1	HKEF	
N#C[C@H](c1ccc(Cl)cc1)[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12	962629106	INYLPQJHBUXWJH-LGPLSSKUSA-N	413.952	5.435	30	1	HKEF	
COC(=O)CC[C@@]1(C)CCCC[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963193178	LFNFRPOCJZYBKD-OIKPOIBNSA-N	416.565	5.538	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](c4ccccc4)C4=CC(=O)CC[C@@]43C)C1=CC=C2c1cccnc1	1772646927	RJUWDMZQCCRHJY-KGDXJWAHSA-N	421.584	6.921	30	1	HKEF	
COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1	1857621617	BRQVFRMYBBHTRP-UHFFFAOYSA-N	418.489	5.453	30	1	HKEF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC(F)(F)F)cc1OC2(C)C	1857767788	RWEZCKHLJUUGGI-ZWGZPCIOSA-N	411.464	6.086	30	1	HKEF	
C=C1CCC(=O)C=C1C=C[C@]1(O)CCC[C@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@H]12	2356582161	CIYNDEHOHLAUJG-KTCDGRQYSA-N	414.630	5.913	30	1	HKEF	
CC[C@H](C)C(=O)C=C(O)[C@]1(CC=C(C)C)C[C@H]([C@@](C)(O)CCC=C(C)C)OC1=O	2356725739	SHEGYJDJXRYPJS-ZKZIVCHGSA-N	406.563	5.199	30	1	HKEF	
COc1ccc([C@@H]2CC(=O)C(c3ccc4ccccc4c3)=CN2Cc2ccccc2)cc1	199716774	MBVHFTNYPOPCPY-NDEPHWFRSA-N	419.524	6.406	30	3	HKEF	
CCCCCCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	34800491	PKDPPGRNXLDXPE-GNHCGYKESA-N	424.622	5.593	30	1	HKEF	
N#Cc1cc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c2cc1C#N	587060115	ACWZYQNKURNBTQ-UHFFFAOYSA-N	405.848	5.842	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)c3ccccc23)N1	587756451	LCHHPMQGXGTGEW-ASSNKEHSSA-N	412.306	5.080	30	1	HKEF	
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1nc2cc1Oc1ccc(F)cc1-2	587873693	HBIIRPVESVRKSO-UHFFFAOYSA-N	416.252	5.521	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1SCC(F)F	587892416	RUVZPCQHDDRQEV-UHFFFAOYSA-N	414.304	5.061	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)ccc1C(F)(F)F	587893325	ZFYCLICPULQGQR-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
N#C[C@H](C[C@]1(c2ccc(Cl)cc2)NCCc2ccc(O)cc21)c1ccc(F)cc1	963328460	FXZPYMBZNLVHPN-MHECFPHRSA-N	406.888	5.271	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3csc4ccc(O)cc34)cc2=O)C(CC)(CC)C1=O	1772643013	VTSSXMDEQXAMGV-UHFFFAOYSA-N	410.491	5.547	30	1	HKEF	
COc1ccccc1NC1=Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)N1	1857613724	OLMUTLSBUWOMNJ-HXUWFJFHSA-N	419.834	5.222	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)C)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]12C	2356574124	NVPKTQMHKYNPJW-IQSDDIPOSA-N	400.559	5.550	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@@]2(C)[C@@]2(C=CC(C)(C)O2)C1	2356811397	BOEBQMVUQPUSKK-UPRLRBBYSA-N	420.593	6.368	30	1	HKEF	
COc1ccc(Cl)cc1C(C)=NOCON=C(C)c1cc(Cl)ccc1OC	2356829558	IZOBUAAQMNQIMK-UHFFFAOYSA-N	411.285	5.150	30	1	HKEF	
CC(=O)C1=C(O)S/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)C1=O	43871733	ZDTFFUKTJKTJNX-PXNMLYILSA-N	407.274	5.801	30	1	HKEF	
Cc1cc(Oc2ccc(/C(=N/O)NCc3cc(F)ccc3F)cn2)cc(C(C)C)c1	72103028	QXQRMNBKWOCOBV-UHFFFAOYSA-N	411.452	5.510	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(C)s1	103873711	FRLRMXFTVGEVTE-PQMNFKMDSA-N	424.360	5.436	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCC	136772900	FVCFDMCSCKJPCC-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](C)CCCCCCCCC[C@H](C)CC	138495242	GKTHRJBQZQMUSE-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CC)CCO)C[C@H]1O	169346876	MJSNOTROAGEHAK-BCPZAANISA-N	402.619	5.172	30	1	HKEF	
C/C(=C\CCc1coc(Cc2ccoc2)c1)CCC[C@@H](C)/C=C1\OC(=O)[C@@H](C)C1=O	169729474	OCOMMFPQKHZTNC-NSGIJPMLSA-N	410.510	5.795	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C)(CC)CC	299809195	IIAYCRIFJDTUDT-LDTQXXFPSA-N	424.701	6.421	30	1	HKEF	
COc1ccc2[nH]c(-c3ccc4ccccc4c3)c([C@H](C(=O)NO)c3ccccc3)c2c1	299864696	RWXUOJAPEQFEEH-XMMPIXPASA-N	422.484	5.634	30	1	HKEF	
Fc1c(F)c(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c(F)c(F)c1S	587135203	VWJFOPYBYKJHJS-UHFFFAOYSA-N	400.706	5.747	30	1	HKEF	
CCCCCCCCCC/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587821450	VCGUDBYGTOFLGR-DSJICVGQSA-N	410.415	7.251	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(C(F)(F)F)ccc1F	587891858	QHHCNILVCSZNAB-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
CC(C)c1ccc([C@@]2(CC#N)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963194524	NIVIWYNKXYTEGY-NSOVKSMOSA-N	405.545	6.090	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)C3=CC[C@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@H]12	2356395473	PZLVBUOJKJVNND-OOIUNDLYSA-N	406.522	5.008	30	1	HKEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]1C(C)=C[C@@H]1CC(C)=CC[C@@H]21	2356431947	LBYDPIJWXFEKAF-RWLRAUKYSA-N	412.570	5.079	30	1	HKEF	
CCCCCCCCCCC[C@@H](O)C[C@H](O)C=CCCCCCCCC(=O)OC	2356444114	KRZGFAXNBVEHQE-DNQXCXABSA-N	412.655	6.479	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@]12C	2356624787	OZJGJSHDHAGQJH-IRAZZGIESA-N	400.647	6.568	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2C[C@H](OC(=O)CC(C)C)[C@H]1C3	2356681268	OGSQHOGHSZZONZ-HMEQYENBSA-N	416.602	5.696	30	1	HKEF	
C=C1[C@H](O)CC[C@]2(C)C3=CC[C@]4(C)C(=CC[C@@H]4[C@H](C)CC[C@H](CC)C(C)C)C3=CC[C@@H]12	2356790848	GCDLGQKWZFXBSJ-IZVDFHOFSA-N	422.697	8.031	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	38791645	LWQQLNNNIPYSNX-CVVRBLKOSA-N	412.614	5.091	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)C)C[C@@H](O)C[C@@H]1O	40564255	NYBIEKRMEJEDBG-FEXATIQWSA-N	414.674	6.980	30	1	HKEF	
CCOP(=O)(OCC)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1	49111101	GKRDKHSKDNDDSM-JOBJLJCHSA-N	423.496	5.342	30	1	HKEF	
O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(Cc2ccccc2)c2ccccc12	53282626	AGGJZIDVFGCZJK-KOEQRZSOSA-N	406.529	5.548	30	1	HKEF	
CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)N[C@@H]4CCc5ccccc54)cn3)c2O1	72183384	WMTVLJFBAFDKLK-HXUWFJFHSA-N	415.493	5.000	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCC	86046473	KPFPBNBKFLIUBL-UHFFFAOYSA-N	422.782	10.738	30	1	HKEF	
CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(C(F)(F)F)cc1	103184120	CLVKLTWCEWOCBD-RTZNLTACSA-N	415.415	5.581	30	1	HKEF	
CC(=O)[C@]1(O[C@@H]2CCCCO2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	211726997	VITNBFPRGNLXMN-KTHZYBDBSA-N	414.586	5.389	30	1	HKEF	
Cc1cccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587339585	SDWOJQYEVHRIKO-ZCYQVOJMSA-N	401.437	5.316	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)c1c(Cl)cccc1Cl)CC2=O	587461660	RXVCWOGGXNPUDT-SZNDQCEHSA-N	404.293	5.683	30	1	HKEF	
N#Cc1c(-c2cccc(OC(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626222	RMXZRFOPOBWBFA-UHFFFAOYSA-N	420.259	6.346	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C(CCc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	1857560094	KASRJGUVAWHBSO-GPVRXJBBSA-N	403.566	5.449	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cc(N)ccc1C	1857595152	ZVVLLXKVWXPFME-GKRYNVPLSA-N	415.621	7.176	30	1	HKEF	
CCCCS[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857747626	SIFBEQGJPHXNOV-WZFXNCRWSA-N	418.559	5.561	30	1	HKEF	
CCCCCCC[C@@H](C)CCCCCCCCCCCCC=CCCCC(=O)O	2356312478	BFPXJMXZAJDSOK-AREMUKBSSA-N	408.711	9.475	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5CC[C@H](CCO)[C@@H]5[C@]4(C)N3)=CC(C)=C2C1	2356504944	LEWDJBCDFFMSLS-XWFJARNHSA-N	423.685	6.571	30	1	HKEF	
C=C[C@@](C)(CC=CC(C)(C)O)c1c2c(c(OC)c3ccc(=O)oc13)C=CC(C)(C)O2	2356545810	PAJXCEQIFJWZCW-VWLOTQADSA-N	410.510	5.147	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	3804940	IMVVTJRFNWPNCQ-HXOBKFHXSA-N	408.494	5.601	30	1	HKEF	biogenic
C=CC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccccc1F	40848032	DFKAEFFRRKJWIG-VPCUTTBHSA-N	420.271	5.346	30	1	HKEF	
CCCCCCCCCCc1c(C)c2ccc(OC(C)=O)c(OC(C)=O)c2oc1=O	42875298	MEKOYDOBXNULFY-UHFFFAOYSA-N	416.514	5.635	30	1	HKEF	
CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)cc(O)c1O	43153659	TYWUDTBLZIUYSV-YRNVUSSQSA-N	408.494	5.423	30	1	HKEF	
CCCCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1	43450564	KXVJQYXEGLDZFW-UHFFFAOYSA-N	412.574	5.735	30	1	HKEF	
N#Cc1cccc(C(=O)N2CCCC[C@@H]2CCOc2ccc(Cl)c(Cl)c2)c1	72120005	RRBNJFFSLKIBKR-QGZVFWFLSA-N	403.309	5.329	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H](CCCCCC)CCCCCCC	85866960	BIMZBRVEIHVOCQ-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
CCCCCCCN1CC[C@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12	100725773	UTPVRHPOLWVLOE-KDYSTLNUSA-N	402.582	6.151	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCC/C=C\CC/C=C\CCCC(=O)O	169621966	DISUUZKGYKJRIF-RMOJKJCGSA-N	404.679	9.171	30	1	HKEF	
CC(C)(C)OC(=O)[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1	169724144	NWZCVFWUWIKHND-RZFNWQHOSA-N	417.505	5.136	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	231928231	BTBRBCIRTOKWDH-MSMFEVETSA-N	414.718	7.881	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3CC[C@@]21C)CC7	587216291	YWUYHDBTGHGRIB-WBKKBJJFSA-N	423.600	5.880	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C\c2ccncc2)cc1	587883217	BEEIKFWUCMQXJE-FPLPWBNLSA-N	421.327	5.269	30	1	HKEF	
Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(F)(F)F	587892269	DUWRILCBMKUXNL-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1/C=C\c1ccc2cccc(O)c2n1	587901586	JSHKGOLYJYRYHD-KAMYIIQDSA-N	411.888	6.173	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(ccc3cc(Br)cnc32)c1	587910264	SFEWHPFAKZMAQP-UHFFFAOYSA-N	423.697	5.607	30	1	HKEF	
N#Cc1ccc(-c2csc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n2)cc1	587921783	YSTYWXHUVDYWMW-HXUWFJFHSA-N	403.507	5.198	30	1	HKEF	
CC(C)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356628991	OCEMQHKUYOWWJB-FNFNRNEVSA-N	410.642	6.798	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CC#CC(C)C)CC[C@@H]32)C1	2356645340	MNAVEWBZPHNSNB-XAPRCGGASA-N	424.669	7.183	30	1	HKEF	
Cc1ccc(S(=O)(=O)/N=C(\O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1	8680102	DIXVJUCIQUFRQF-UHFFFAOYSA-N	405.475	5.410	30	3	HKEF	aggregator
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@H](C)CCCCC#N)CC[C@@]21C	13862221	HBOGBIAZEPOTOR-IRLWAEEQSA-N	417.678	7.702	30	1	HKEF	
CCN(CC)C(=S)SC(C(=O)c1ccc(Cl)cc1)=C1SCCS1	29240152	ZYBXEBZBPGWSLS-UHFFFAOYSA-N	404.047	5.532	30	1	HKEF	
CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)CC1=O	33820643	FKHXIOLWTIFLGY-CFOFIPSRSA-N	414.630	5.913	30	1	HKEF	
CCc1c(-c2ccc[nH]2)[nH]c(/C=C2\N=C(C)C(C(=O)CCCCC(=O)OC)=C2C)c1C	40762385	HPNZVANGVCCJQK-STZFKDTASA-N	421.541	5.315	30	1	HKEF	
CCCCCCCC/N=C/N1CCC([C@@H](c2ccccc2)c2ccc(O)cc2)CC1	43443073	XBTWVFUQSUPGLB-PICPUXQFSA-N	406.614	6.625	30	1	HKEF	
CCCCCCCCCCCCCC(=O)O[C@@H](c1cnc(SC)o1)C(C)(C)C	49881545	LVFJSWHZSADWHA-NRFANRHFSA-N	411.652	7.728	30	1	HKEF	
Clc1ccc(/N=C2/c3ccccc3/C(=N/c3ccc(Cl)cc3)c3occc32)cc1	53312796	HQSDSKRDISUZKQ-YNQDYZLWSA-N	417.295	7.238	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O	64744258	NIFBEJPURVQRHS-UHFFFAOYSA-N	406.607	7.516	30	1	HKEF	biogenic
O/N=C(/c1cccnc1Oc1ccc2ccccc2c1)N1CC[C@H]2CCCC[C@H]2C1	72185660	AELZUNCJUYHMSV-LFNCXVDFSA-N	401.510	5.675	30	1	HKEF	
C=C(CCC1=C(C)CCCC1(C)C)[C@@H](O)CC/C(C)=C/CCC1=CC(=O)O[C@H]1O	85998107	JXCLIVLCZCUOJG-XDVGJDMDSA-N	402.575	5.519	30	1	HKEF	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)CC(=O)/C=C/c1ccc(C(F)(F)F)cc1	224496837	GJGHGKMVJJXPQE-YDWXAUTNSA-N	412.329	5.979	30	1	HKEF	
N#CC[C@@]1(c2ccccc2OC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3	587505666	MIQUUMHABJDTPY-NRFANRHFSA-N	401.384	5.238	30	1	HKEF	
N#Cc1sccc1COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587531453	KJPGRYQOKAWAAF-HSZRJFAPSA-N	415.514	5.784	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587702336	YNVFWGQJMQRWHO-WYRIXSBYSA-N	410.714	5.430	30	1	HKEF	
COc1ccc([C@@]23O[C@@H]2C(=O)c2c(ccc4c5ccccc5n(C(C)C)c24)C3=O)cc1	1857602375	IHJKLMZVACBGJB-FTJBHMTQSA-N	411.457	5.057	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)c5ccccc5)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	2356376388	RDZZOWADZBCYMC-XXKCSYQSSA-N	422.565	5.876	30	1	HKEF	
N=C(N)c1ccc(/C=C2\CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1	34689184	NTOPOHYVAZXHQE-LKNRODPVSA-N	414.553	5.035	30	1	HKEF	
CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2Nc1ccccc1C#N	40934033	FFSLJNPGKCOLQL-QFIPXVFZSA-N	411.549	6.243	30	1	HKEF	
CO/N=C(/c1ccccc1F)c1ccccc1COc1ccc(C(F)(F)F)cn1	103276096	UWSAWGMPRUXOIX-NHFJDJAPSA-N	404.363	5.217	30	1	HKEF	
CC(C)[C@@H](/N=C1\C[C@H]2CC[C@@]1(C(=O)Nc1ccccc1O)C2(C)C)c1ccccc1	105496954	BKNBCHQJHMGYDF-LVJXXWEHSA-N	404.554	5.995	30	1	HKEF	
O=C1Cc2c([nH]c3c(/C=C/C(=O)c4ccc(Cl)cc4)cccc23)-c2cccnc2N1	169349955	MXFJGKPJCCMSAA-DHZHZOJOSA-N	413.864	5.274	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC	238764978	QUSRYXPIYOVNID-KWDILAOPSA-N	418.706	9.260	30	1	HKEF	
CCCCCCCCOc1cc2nc(C(C)(C)Cl)[nH]c2cc1Br	587008151	IJFGVSUEQFXRHQ-UHFFFAOYSA-N	401.776	6.539	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1	587095435	YTEVFAWJNOIZOZ-UHFFFAOYSA-N	416.218	6.425	30	1	HKEF	
O=C(c1c(-c2ccccc2)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)C(F)(F)F	587633981	RNHCGTRUTZVKJH-UHFFFAOYSA-N	407.260	5.990	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccccc2C#N)N1	587730569	FWLMQRUDJUAROX-IQMFZBJNSA-N	421.313	5.286	30	1	HKEF	
CCOC(=O)c1sc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1N	587918905	NAUNXOLLRNWSGF-UHFFFAOYSA-N	411.910	5.236	30	1	HKEF	
CCCCCCCc1nc2nc(C(=O)c3ccccc3)c(-c3ccccc3)c-2c(O)[nH]1	653696836	HUJYXVKIVWDVJG-UHFFFAOYSA-N	413.521	6.026	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	2356308536	AJPPBYXIXOLGAV-OCQXJQNPSA-N	414.630	5.891	30	1	HKEF	
C[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC[C@]34C)[C@H]2[C@@H]1C	2356329224	YJVXDRHQRLHFGY-MIAYVQQPSA-N	424.713	8.233	30	1	HKEF	
C[C@@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356336047	HAIUXFZPIWZWTP-WJWLDZHRSA-N	416.646	5.491	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356446591	ALSQTPXUYSDIIY-PGDKDEKRSA-N	424.713	8.233	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356625216	DXRQGUZNECLSAC-VRHFCQMESA-N	412.702	7.635	30	1	HKEF	
CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(C)cc2)c2ccccc21	43261046	OJEWSNOKYNOXCG-UHFFFAOYSA-O	406.638	6.789	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100881090	POYSCMLGQBFZGD-DGUJAPNDSA-N	416.602	5.508	30	1	HKEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1	137563286	NGVZICUXTBJFIV-CCSWOSDBSA-N	424.625	6.423	30	1	HKEF	
C=C1CC/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C(=C)[C@H]1O	207358656	GSAPMYXEHVHMTO-HNFOPSFHSA-N	412.658	6.900	30	1	HKEF	
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	238755980	WOSUNSZZPJJEJE-HMLYJFOKSA-N	409.614	5.271	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cc(F)cc(C(F)(F)F)c1	299847422	PQULMGOXXBKUJU-JUYAQVABSA-N	407.407	5.038	30	1	HKEF	
C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc(Oc3ccccc3)cc2[nH]1	586909607	HDOQXUHNWXUXHF-SANMLTNESA-N	418.537	6.005	30	1	HKEF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587014634	OAJYJMNQJQSSHE-UHFFFAOYSA-N	418.831	6.206	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(F)(F)F)c1N	587913891	MQZSVPAPPNQRIO-UHFFFAOYSA-N	404.613	5.112	30	1	HKEF	
CCCCCCCc1ccc([C@@]2(c3ccc(C)nc3)c3c(cnn3C)CCN2C)cc1	963955009	NOQFYPDDXAMCDJ-HHHXNRCGSA-N	416.613	5.416	30	1	HKEF	
Cc1cccc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)c1	1857571579	WAHVANCBELJIGF-HXUWFJFHSA-N	403.835	5.522	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@@H]1C	2356396878	YFILOVOZDBXTAF-DDTNOACGSA-N	422.697	7.865	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(C)(C)O2	2356687492	RRKLBKSPTQQBOO-NEELQDRDSA-N	412.614	5.921	30	1	HKEF	
O=C(O)C#Cc1ccc(-c2cc3c(c(C4C5CC6CC(C5)CC4C6)c2)OCO3)cc1	2356701184	XFMQYDLZSGSKPL-UHFFFAOYSA-N	400.474	5.058	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356799145	UBFNCXLIGOZQPE-VELCBFEDSA-N	414.674	6.526	30	1	HKEF	
COc1ccc(Cc2c(-c3ccc(C#N)cc3)nc3c4ccccc4ccn23)c(C)c1	95599692	MNQAIKHVTHVERQ-UHFFFAOYSA-N	403.485	5.934	30	3	HKEF	
CCSC[C@](C)(O)c1cc2cc(C#N)c(C(F)(F)F)cc2n1CC(F)(F)F	28817101	AAUBOBCCFFNGLM-HNNXBMFYSA-N	410.383	5.055	30	1	HKEF	
CCCC/C=C\C#CC#CCCCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O	58574771	UDGGEZMSHCWKLF-FFBRGDFHSA-N	414.630	6.345	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@H]([C@H](C)CC[C@H](CC)C(C)C)CC[C@@H]12	104380849	RMDJVOZETBHEAR-BGFPMVEDSA-N	412.702	8.255	30	1	HKEF	in-man
C=C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CCCCCCCC)CC[C@@H]4[C@@H]3CC[C@H]2OC1=O	169358424	HGNUUNGSZFJGMX-FSKRUCKVSA-N	400.647	7.468	30	1	HKEF	
C#[N+][C@]12[C@H]3O[C@H]3C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C	238780658	YNTQSUVPQARVCE-LJCLWVHTSA-N	403.546	5.009	30	1	HKEF	
CC(C)(C)Cc1c(C#Cc2ccccc2)sc(N)c1C(=O)c1ccc(Cl)cc1	299824902	IOXKZTKWCOVDBE-UHFFFAOYSA-N	407.966	6.203	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(COc3ccc(C#N)cc3)o1)CC2=O	587468636	JHIJTASPZNKKQU-QHCPKHFHSA-N	403.434	5.095	30	1	HKEF	
C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587548856	YESANHPLGUYXAM-OFNKIYASSA-N	408.837	5.313	30	1	HKEF	
C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC	587592583	AOMITNVZUXABKU-DHLKQENFSA-N	402.446	5.222	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587789312	CAQAMISJDYQNEK-LFVRLGFBSA-N	424.313	5.377	30	1	HKEF	
C#Cc1ccc2c(c1)C(=O)C1=C2Nc2ccccc2S[C@H]1c1cc(O)cc(N=[N+]=[N-])c1	1857591160	UOVPAPWQKWDIOH-DEOSSOPVSA-N	422.469	6.182	30	1	HKEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356585919	GFGFAMNBRXAQGB-UBKOMMPCSA-N	414.630	5.714	30	1	HKEF	
CCCCCCC[C@H](CC=CCCC(=O)NCCC[C@@]12O[C@H]1CC=C(C)C2=O)OC	2356697534	TZKDBWFPJPESAO-OTNCWRBYSA-N	419.606	5.042	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@]21C	2356845095	OBGLEPCIGIZISG-HIOFDQQESA-N	414.630	5.411	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1CN1C=CC=CC1	2356850683	PSGWFNDGPCPVIM-YLXXEMJTSA-N	423.597	6.050	30	1	HKEF	
COc1ccc(CN(/C(=N\[C@H](C)c2ccccc2)SC)[C@H](C)c2ccccc2)cc1	82052009	KLFBLDWFMCARCH-WQTCLAOLSA-N	418.606	6.739	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	84641324	MMVSNLKSAHIETF-SDUWRLKSSA-N	408.626	6.430	30	1	HKEF	
CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(CC)CC	96932785	HWRIKRZMEPMOEU-UHFFFAOYSA-N	405.713	5.436	30	1	HKEF	
CCCCCCC[C@@H](C/C=C/CCC(=O)Nc1ccc(Br)cc1)OC	98085267	XARFOLACYGCNPF-JCOOBLOPSA-N	410.396	6.490	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329983	OJIDHJLYRQQCMJ-DNRFJBOVSA-N	416.602	5.364	30	1	HKEF	
CCCCCCCCCCOc1cccc(CSc2ccccc2C(=O)O)c1	200862746	HWAZPMWLAOQKBK-UHFFFAOYSA-N	400.584	7.197	30	1	HKEF	
C[N@@+]1(Cc2ccccc2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	299846187	ZSWGXUNSYOUQRE-DBGVAYNMSA-N	421.608	6.474	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(C[S@](=O)C(c3ccccc3)c3ccccc3)nc2c1	586960340	OXZBFBZCMHFUNG-NDEPHWFRSA-N	405.910	5.126	30	1	HKEF	
N[C@]1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C[C@@H]1c1ccccc1F	587154789	HCJBDMPDVKLNJA-BDJLRTHQSA-N	403.301	5.081	30	1	HKEF	
O=C(O)Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625565	FADDDZPGXNOOJB-UHFFFAOYSA-N	423.259	5.778	30	1	HKEF	
O=C(c1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)C(F)(F)F	587629855	LKRAWEWHCNCKPB-UHFFFAOYSA-N	409.688	6.147	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587694391	LLYNSWRWMVSEEL-NSPYISDASA-N	410.714	5.430	30	1	HKEF	
O=Cc1ccc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587879479	QINKCQLNLXQINF-UHFFFAOYSA-N	422.311	5.183	30	1	HKEF	
CC(C)Sc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O	587895465	DBQAQASFUYGJBO-UHFFFAOYSA-N	420.361	5.017	30	1	HKEF	
C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963190384	NHRMXAWVQCLEEK-CNPGNWEMSA-N	417.553	5.034	30	1	HKEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@@H]2CC1(F)F	1772629922	ZXVZGDFWMJMYDZ-ZSJRJEOYSA-N	408.448	5.102	30	1	HKEF	
CC(C)=CC(=O)C1=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@H](c2c(O)c3c(C)cccc3oc2=O)O1	2356646291	WZBBLMJBIYASSL-YHLYGKDYSA-N	408.494	5.350	30	1	HKEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1[C@H]1C=C(C)CC[C@H]1C(C)C	2356670264	HFZKMAAAZSRYAY-PMACEKPBSA-N	406.522	6.098	30	1	HKEF	
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=Cc1ccccc1)c1ccccc1	2356856398	YBEWHIBTQCLQGV-UHFFFAOYSA-N	402.410	5.532	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C	13514355	OOSRLXVESAEQCR-GLISWAMPSA-N	412.702	8.089	30	1	HKEF	
CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2c1C	28567987	POLKJJHAWMBKRE-UHFFFAOYSA-N	411.465	5.178	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2c1CCCC2	40934512	BCWJYROMIONJNF-NMWGTECJSA-N	423.047	6.137	30	1	HKEF	
CCOc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1Br	82230173	WMMOQMXIEUPRDT-IBGZPJMESA-N	416.315	5.389	30	1	HKEF	
CC(/C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO	95619553	FTNZYJHYERPLRL-YNZVISJZSA-N	412.614	5.975	30	1	HKEF	endogenous,in-man
CC(/C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO	100781240	FTNZYJHYERPLRL-YYOMYQGESA-N	412.614	5.975	30	1	HKEF	endogenous,in-man
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118937315	KEAZWUZFBSXOMV-BSCIXENFSA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
C[C@H]1C(=O)C=C[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@H]3CC[C@]21C	238770426	MBWGRAHRCWMYAX-FAZNHDTNSA-N	424.713	8.233	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3oc4ccccc4c3CSc3cccs3)nc2c1	587010937	JXCXEJYXDZLIOX-UHFFFAOYSA-N	421.934	6.855	30	1	HKEF	
N#CCc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587506318	OWTCJJJAJKYILJ-MUUNZHRXSA-N	419.480	5.085	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)c(Cl)c2)N1	587713913	DHXHIARSAVUBAI-XTZNXHDOSA-N	411.677	5.072	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1CC[C@@H](c1ccc(F)cc1)c1ccco1	587944832	HROJPLAVTVEVHC-QFIPXVFZSA-N	417.480	6.380	30	1	HKEF	
N#Cc1cc2nc(CCCCCCCCCCCCC(=O)O)[nH]c2cc1C(F)(F)F	587956440	BZRXVTKGFQULEO-UHFFFAOYSA-N	423.479	6.372	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)CCC=C(C)C	653729325	NMRPMJQCBUTIJJ-SWDTZWKESA-N	406.438	8.001	30	1	HKEF	
CCCCCCCCCCCCOc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O	1772599152	FVSJCQLQJLHQDV-UHFFFAOYSA-N	412.614	7.587	30	1	HKEF	
CCCCCCCCOc1ccc(-c2nc(C)c(-c3cc[nH]c(=NC)n3)s2)cc1	1857634935	XMASJMLMDUTUJU-UHFFFAOYSA-N	410.587	5.778	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@H]1C	2356331311	YTEACZLCAYGMIB-QSPMLRNWSA-N	424.757	9.444	30	1	HKEF	
CC=C1C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CC(C)=O)CC[C@@]4(C)C3=CC[C@@H]2C(C)(C)C1=O	2356593663	SKHNEXWRHKHJFZ-QBFXZOEXSA-N	424.669	7.332	30	1	HKEF	
Cc1cccc(CO[C@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)c1	28358694	BJIMRGCQMZVZHU-HHHXNRCGSA-N	407.517	5.882	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@@H]1O	35024574	GMRQFYUYWCNGIN-ACRALIPOSA-N	416.646	5.705	30	1	HKEF	in-vitro
C=C(C)/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C	36330315	FNUXYNKOUPKEGG-BSTPEVQJSA-N	408.368	5.188	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C(C)C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	95574634	YXNVYDRRFSHTBA-BWKNWUBXSA-N	415.533	5.377	30	1	HKEF	
CCC(=O)Nc1cc(/N=N/c2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1O	96914316	UDNGVSPGJHIXRG-OCOZRVBESA-N	408.849	5.175	30	1	HKEF	
C=CCc1cccc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c12	587082566	RONYPEDTJIMDAA-UHFFFAOYSA-N	411.892	6.533	30	1	HKEF	
Fc1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c(F)c1F	587112723	YLHFGOXFJIMKQT-UHFFFAOYSA-N	412.255	5.803	30	1	HKEF	
N#Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625969	OGNUWFIXOLJHDV-UHFFFAOYSA-N	422.250	6.763	30	1	HKEF	
CCCCCCCOc1ccc([C@@]2(c3ncco3)NCCc3ccc(F)c(C)c32)cc1	962302506	TUXOLASJFNKBRT-AREMUKBSSA-N	422.544	5.909	30	1	HKEF	
COc1cccc([C@]2(CCCCCC#N)NCCc3cc(-c4ccccc4)ccc32)c1	962660270	GWWUGZNOUCNJGA-NDEPHWFRSA-N	410.561	6.226	30	1	HKEF	
CC[C@@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356604765	GBZJQQUISHXMFL-MJGOQNOKSA-N	421.537	6.179	30	1	HKEF	
CC(C)=CC(=O)C1=C(C)[C@@H]2CC[C@H](C)[C@H]2[C@@H](c2c(O)c3c(C)cccc3oc2=O)O1	2356646290	WZBBLMJBIYASSL-SEJUOIIXSA-N	408.494	5.350	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3ccc(Oc4ccccc4)cc3)C2)cc1OC	36388278	BDZZZUVSPHJCMJ-OAQYLSRUSA-N	400.474	6.026	30	3	HKEF	
O=C1C[C@](CC2CCCC2)(c2ccccc2)OC(O)=C1SCCc1ccccc1	6579533	LIZBEFMRWCQELZ-RUZDIDTESA-N	408.563	6.155	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(O)ccc3O)c2O)O1	14713329	CPEVXYSYBVNBGN-QLUGYHCRSA-N	406.478	5.610	30	1	HKEF	
Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)c(F)c(F)c(F)c1F	27418986	YBFQHGHLKGKQPP-UHFFFAOYSA-N	424.319	6.034	30	1	HKEF	
CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO	36294932	VSXMETRRPGNXGU-AILJCPQKSA-N	403.651	6.801	30	1	HKEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)C(=O)C1	40395161	YWLJKNUTYRWROG-IBGZPJMESA-N	400.902	5.034	30	1	HKEF	
Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)ncc2Br)c(C)c1	45498085	AVMYSFQQRRWCOY-UHFFFAOYSA-N	409.287	5.572	30	1	HKEF	
CCCCCCCCNc1c2c(=O)nc(-c3ccccc3)nc-2n(C)c2ccccc12	49872270	PRYPOOVIGVEEMJ-UHFFFAOYSA-N	414.553	5.873	30	1	HKEF	
CCCCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)P(=O)(O)O	71331631	FEZHDKRTKSEDQK-HSZRJFAPSA-N	419.502	6.053	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCC	136840004	OLTHARGIAFTREU-SSEXGKCCSA-N	422.826	11.805	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587844708	OSQXMNLTQVKZLE-JRIXGKFYSA-N	400.401	5.462	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963198415	UUVONNMKTZHMGM-MWVDVNALSA-N	405.545	5.911	30	1	HKEF	
CCOc1ccc([N+](=O)[O-])cc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963205430	OMEDYIHRIZWUKP-ZCYQVOJMSA-N	413.477	5.206	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(CC)cc4)[C@@H]2CC[C@]1(O)C3	1772609096	ZUHPGHAPZDKTQF-OJEPFFBLSA-N	421.625	5.815	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C=CC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	1857542155	JFHSFIQPXPMSFO-LWKKZUAWSA-N	404.506	5.048	30	1	HKEF	
C=C[C@]1(C)CC[C@H](C(C)=CCCC(C)C)[C@H]1C=C(C)CCC[C@@H](C)CCCC(C)C	2356569376	LNFAKRZKBWNLDS-YJKLBIRBSA-N	414.762	10.166	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356741723	MMVSNLKSAHIETF-QURONMPUSA-N	408.626	6.430	30	1	HKEF	
C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356797975	ORPPUKHNDXTVIT-SITMHDBTSA-N	412.702	7.657	30	1	HKEF	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC/C=C/c3ccccc3)cc2)c1	28713354	QTVQJDFNGPGAPM-LVEAOLTQSA-N	400.474	5.692	30	1	HKEF	
N#Cc1cc2c(O)c(-c3cccc(-c4ccc5ccccc5c4)c3)c(O)nc2cc1Cl	36185240	SMYJSWXAJDOXCZ-UHFFFAOYSA-N	422.871	6.658	30	1	HKEF	
CCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21	40407348	PFKIPGUUUFXWRL-UHFFFAOYSA-N	422.597	6.896	30	1	HKEF	
CCCCCCCCn1cc(CN2CCOCC2)c2cc(-c3cccc(C)c3)ccc21	64526542	WBYNRAKSMBJLNM-UHFFFAOYSA-N	418.625	6.809	30	1	HKEF	
CC1=C(C)C(=O)C(C/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O	85636682	ZPVFWTSVFVOTQH-DSBNWKJFSA-N	414.674	8.177	30	1	HKEF	
CCO/C(O)=C1/C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	104071230	STXPCAWBLLWLDU-SKQREZPOSA-N	404.304	5.211	30	1	HKEF	
COc1ccc(C(=O)/C=C\c2ccc(O)cc2)c(O)c1C/C=C(\C)CCC=C(C)C	145909081	XBFSDEKOTLYPJU-KIAFBVQKSA-N	406.522	6.238	30	1	HKEF	
Fc1cccc(F)c1CNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cn1	149813841	DWSTXONOVMIFSC-UHFFFAOYSA-N	422.279	5.195	30	1	HKEF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	261496907	LFFHZNXDGBQZCO-LQCKELTMSA-N	416.646	5.539	30	1	HKEF	endogenous,in-man
COc1ccc(C(=O)/C(=C/c2ccccc2Cl)COC(=O)c2ccccc2)cc1	299868304	ZSGCYCBFEKEIFT-HMMYKYKNSA-N	406.865	5.472	30	1	HKEF	
C[C@@H](CSc1ccc(F)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587170634	SAUROTBYYSZWMD-VIFPVBQESA-N	422.369	6.635	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(C)cc1	1857746613	KHKRZYMAZXIONI-XMMPIXPASA-N	418.647	6.301	30	1	HKEF	
CCCCCCCCC=CCCCCCC[C@H]1CC1=CCCC=CCCCC(=O)O	2356383478	NYLCCWPYCRTXEF-SANMLTNESA-N	416.690	9.171	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12	2356686888	WZKZWFVXLFHXFB-YQTMDFMESA-N	412.702	7.635	30	1	HKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@H](OC(=O)[C@H](C)[C@@H](C)O)C=C(C)[C@H](O)C1	2356688392	YUMLJLDCYHFOIA-ZSXJVMONSA-N	404.591	5.271	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O	2356793010	KERIGWGQSDLUFJ-FGZHOGPDSA-N	411.627	5.431	30	1	HKEF	
C=C(c1ccc(OC)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1	71329131	SVXCFLLNCJPJSO-UHSQPCAPSA-N	400.606	8.323	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C(O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	72180091	RIHYAOASXTYLMO-YILGCMHWSA-N	416.646	6.453	30	1	HKEF	
COc1cc(OC)cc(-c2cc3c(Nc4ccc(/N=C(\C)O)cc4)nccc3n2C)c1	82081651	HDXJNTJUBHVKOM-UHFFFAOYSA-N	416.481	5.609	30	1	HKEF	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)[nH]1	96272593	VLUBPHSIEZRWES-BHGWPJFGSA-N	410.886	5.479	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccc4cc(OC)ccc4c3)cc2=O)C(CC)(CC)C1=O	102815245	BYQCQCBNWWZDGL-UHFFFAOYSA-N	418.489	5.788	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1	103543430	VNSIDMBTTSISQK-JRFDGAOCSA-N	417.505	5.637	30	1	HKEF	
N#Cc1ccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2c1	586998965	UNUSAAZFTQWEJO-UHFFFAOYSA-N	404.267	5.443	30	1	HKEF	
C=CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br	587505556	UYXDHDCOLRPOSN-OAQYLSRUSA-N	413.311	5.599	30	1	HKEF	
CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2cccc(F)c12	587635031	GHDQTSDGZJSAJF-IBGZPJMESA-N	400.538	5.380	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587731708	JJTGRLXIEWSBSW-XUSGNXJCSA-N	411.274	5.343	30	1	HKEF	
CCC[C@@H](CC1(c2nc3ccc(C#N)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782039	PABCAQCLGJHERA-NRFANRHFSA-N	415.537	5.796	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2nccc(C(F)(F)F)n2)cc1	587915253	TXMXAEDTIRRDQE-UHFFFAOYSA-N	404.775	5.350	30	1	HKEF	
Cc1cccc([C@@]2([C@H](C)B3OC(C)(C)C(C)(C)O3)NCCc3cc(C)c(F)cc32)c1	962144530	LKGHLIOISXSBNH-AVRWGWEMSA-N	409.354	5.314	30	1	HKEF	
COc1cc2c(cc1OC)[C@@H](c1ccc(-c3cccc(C#N)c3)s1)N(C)[C@@H](C)C2	962619584	FLZRQKWGKDDDAH-OWJWWREXSA-N	404.535	5.270	30	1	HKEF	
CCCCCCCC[C@@]1(CCC)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962648889	YQBSCZPATPDWFO-YTMVLYRLSA-N	418.669	7.180	30	1	HKEF	
CCCCCCCCCC=CCC=CCC=CCCCCCC1=C[C@](C)(O)OC1=O	2356524576	JVTMISSEQVWUHD-HHHXNRCGSA-N	416.646	7.718	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@](C)(CC(=O)O)CCC[C@@]34C)(C2)[C@H]1OC(=O)C(C)=CC	2356562543	VSTMJKBVMSMNJX-WFRJGTCVSA-N	414.586	5.918	30	1	HKEF	
C=C1C(=O)O[C@H](CCCCCCCCCCCCCCCOC(C)=O)[C@H]1C(=O)O	14611735	LQMFUZJZXHFRKV-RTWAWAEBSA-N	410.551	5.193	30	1	HKEF	biogenic
C=C1/C(=C\C=C\[C@@H]2CCC[C@H]([C@@H](C)CCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O	29231088	XFGKQMKMUYHCJX-XPONCENGSA-N	404.635	5.561	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@H]1C2	36286823	AVAFJTWXTNBJNG-BDYUSTAISA-N	420.597	5.834	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)cc1	44093823	MWHSBABGQKDUFQ-KTKRTIGZSA-N	401.635	7.088	30	1	HKEF	
C/C(O)=N\c1cccc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)c1	82082242	ZWBURUIAOHGRLA-UHFFFAOYSA-N	412.371	5.570	30	1	HKEF	
C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(OC(F)(F)F)c4)nn23)cc1	82082393	OZCWOJQQJCEGEA-UHFFFAOYSA-N	412.371	5.570	30	1	HKEF	
CC(C)c1ccc(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)cc1	87612904	IPWSNIAJMBFNJX-UHFFFAOYSA-N	421.888	5.348	30	1	HKEF	
CCc1n(Cc2cc3ccccc3o2)cc[n+]1[C@H](C(=O)c1ccccc1)c1ccccc1	96930237	KQCPEHUSKJZWNO-MHZLTWQESA-N	421.520	5.605	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(N(C)C)cc1	103920907	ZNTUUKWDEZDUKR-OOTABYPPSA-N	422.550	5.189	30	1	HKEF	
C=C(Cl)COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586985449	HOFKWUYWIXIUJD-UHFFFAOYSA-N	413.860	5.950	30	1	HKEF	
O=[N+]([O-])c1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Cl	587090558	YLTVFVJYZCYINP-UHFFFAOYSA-N	415.599	5.049	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Oc3cccc(Cl)c3C#N)cc1)O2	587377898	ZWACQTWUHUUWHK-XMMPIXPASA-N	418.880	5.775	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(Cl)cc(Br)c1	587939296	AJBUIFBNTLLUPF-UHFFFAOYSA-N	404.691	5.831	30	1	HKEF	
COc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccc(Cl)cc2)cc1	1772619631	YFBBPYBKOLENKT-JNAKGCJYSA-N	414.896	5.821	30	1	HKEF	
CCCC[C@@H](SCCC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O	1857619633	LXNCTMSXSOCVSC-ADYOCOSQSA-N	420.575	5.641	30	1	HKEF	
C=C(CCC=C(C)CCC(=O)c1ccoc1)CCC[C@H](C)C=C1OC(=O)C(C)=C1O	2356306237	IJSCVDAZZLKLOO-IBGZPJMESA-N	412.526	6.604	30	1	HKEF	
CCCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@@H]1C[C@@](C)(CC)OC1=O	2356715057	OWFYHBHEOSYHPT-SGIRGMQISA-N	419.606	5.147	30	1	HKEF	
C=C(C)C(C)(C)C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356770257	DVYXTXNYAJSGGQ-HXPAVIGKSA-N	408.670	7.168	30	1	HKEF	
C[C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)/C(O)=N/Cc1ccccc1	12749279	JASNIWFWULBLPR-LAUBAEHRSA-N	403.551	5.496	30	1	HKEF	
Cc1ccc(/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)c(Oc2ccc(F)c(F)c2)n1	72102353	JDTRHWMXDQLTPK-ZFWWWQNUSA-N	403.473	5.401	30	1	HKEF	
O=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1	95920917	ZGERKAMDOWOUTN-NLRVBDNBSA-N	414.490	5.209	30	1	HKEF	in-vitro
CCc1n(Cc2cc3ccccc3o2)cc[n+]1[C@@H](C(=O)c1ccccc1)c1ccccc1	96930238	KQCPEHUSKJZWNO-HHHXNRCGSA-N	421.520	5.605	30	1	HKEF	
O=C1C2=C(CCC=C2O)[C@@H](C(=O)C(c2ccccc2)c2ccccc2)c2cccc(O)c21	100981051	OTIUZGDYAQEUHW-DEOSSOPVSA-N	422.480	5.606	30	1	HKEF	
Fc1ccc(/C=N/[C@@H]2Oc3ccccc3C[C@@H]2c2noc(-c3ccc(F)cc3)n2)cc1	103190029	AEGBMIZLLCDHND-GVMHHDIUSA-N	417.415	5.179	30	1	HKEF	
C=C(/C=C/[C@@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	204879796	NNNKVIHXBGJMHK-NIHWYPKSSA-N	408.670	7.929	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@]3(CC[C@]12C)O4	255219913	IODZYZRBQPWEDV-MFDFQZJOSA-N	418.662	5.715	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3	261497123	MHYWFGFPMGLYBL-ALPSUIDXSA-N	414.674	6.958	30	1	HKEF	endogenous,in-man
CCCCCCCCOc1cc2nc(C[C@@H](C)N(C)C)[nH]c2cc1Br	587191073	KMWCCWIRZKJSSZ-OAHLLOKOSA-N	410.400	5.557	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)C(F)(F)F	587625778	KGXICHYNQTZSSJ-UHFFFAOYSA-N	413.186	5.894	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc3ccccc3c2c1	587886560	LKGCIYCOANVUFA-UHFFFAOYSA-N	408.284	5.603	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)C[C@@H](c1ccsc1)C2	963197901	UKXWNXUCRUAQQQ-RCXJIHSJSA-N	412.558	5.603	30	1	HKEF	
CC(=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O)CC[C@@]1(C)CCC=C(C)[C@H]1C	2356562615	YBVKKXUZRPNHQO-FQRUVTKNSA-N	413.602	5.969	30	1	HKEF	
CC1(C)CC[C@]2(C=O)CC=C3[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]2C1	2356727094	GQIMQGLPKQDCDW-ZTTPILNISA-N	424.669	7.166	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(OCc2nc3ccccc3o2)cc1)C1CCCCC1	13557849	TYLOLOXVFLAVQA-NHMXVPMISA-N	408.454	5.115	30	1	HKEF	
CCN1CC[C@@](O)(/C=C/c2ccc(C)cc2C)[C@@H](C(=O)/C=C/c2ccc(C)cc2C)C1	31895231	XGWSLIVZCZEDGK-LWNLTKALSA-N	417.593	5.289	30	1	HKEF	
CCCCCCCC[C@H](O)c1ccc2ccc(C[C@H](O)CCCC(=O)O)nc2c1	36189776	MVUFMRKDROQADZ-GGAORHGYSA-N	401.547	5.177	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)P(=O)(O)O	38153243	BXBZKTOVFLATAM-KTKRTIGZSA-N	417.527	5.235	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2Cl)c(OC)c1	49808609	ZJYLBSQMVICXHY-OXDRJTIVSA-N	413.684	5.735	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc(F)c(C(F)(F)F)c1	103276880	SXENUVWNHXEBBV-GHMZBOCLSA-N	407.407	5.038	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	257397240	CMQUSRGUOMCHOZ-APPJICDZSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
C=C(Cl)COc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1	586993027	HIVQWTQVRGYMJB-UHFFFAOYSA-N	411.888	6.553	30	1	HKEF	
C=CCc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12	587028432	YDHCHQZEAUJYMM-TYPHKJRUSA-N	405.567	5.428	30	1	HKEF	
CCn1c(-c2ccccc2)c(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c2ccccc21	587647451	JADXHMHHHKBMQX-UHFFFAOYSA-N	406.445	6.256	30	1	HKEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2sc(Cl)nc12	587899075	RIZFYLWOJPHAGZ-UHFFFAOYSA-N	423.752	5.275	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCC2)c2ccccc12	587910117	KUQQWQKJKUZXNS-UHFFFAOYSA-N	403.909	5.574	30	1	HKEF	
CCCCCCCCOC(=O)C[C@@]1(C)c2ccsc2CCN1Cc1cccnc1	962999963	SVBQJBHMPAPXFV-DEOSSOPVSA-N	414.615	5.710	30	1	HKEF	
CCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC2CCC2)c1O	1772579493	WCSDOLDTABDXDZ-UHFFFAOYSA-N	417.638	6.567	30	1	HKEF	
CC(C)=CC=C[C@]1(C)CC[C@]2(O)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]2(C)C1	2356508225	SJEIHHJIJLJHOL-VIJSPRBVSA-N	420.593	6.444	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)CC(C)C)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]12C	2356612117	USXATQMTHNMKFR-SOFZBPIQSA-N	402.575	5.630	30	1	HKEF	
CC1=C(Cc2ccc3[nH]c4c(c3c2)C(=O)C(=O)C(C)=C4C[C@@H](C)O)CCC(C)(C)C1	1543310	OKMZLNWBACAZGV-OAHLLOKOSA-N	405.538	5.547	30	1	HKEF	biogenic
N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4ncccc34)ccc2Cl)c1	45316791	XVZUZXDKQFYDEX-UHFFFAOYSA-N	412.232	5.773	30	1	HKEF	
C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O	49785806	RIXLTYIHFJVDGY-DXWMHCCVSA-N	404.547	5.058	30	1	HKEF	
Cc1ccc(S(=O)(=O)/C(=C/c2ccccc2F)C(=O)c2ccc(Cl)cc2)cc1	64532026	IRVNTUSEQGVKQY-KGENOOAVSA-N	414.885	5.485	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCC	138476283	MTSZDHFVGBEJLQ-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
CCCC/C=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CCC/C=N/C(=O)OC)oc1=O	169718391	YVTMYRDTNPZNJO-WXJDFYNBSA-N	417.502	5.332	30	1	HKEF	
C=C[C@]1(C)C[C@H](/C=C(\C)CC/C=C(\C)C(=O)O)Oc2oc3cccc(C)c3c(=O)c21	238741301	FYIXZNJCJVZKAH-NBSXLDFSSA-N	408.494	5.454	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2[C@@H](O)CC[C@@H](C)[C@]3(C)[C@@H](O)C[C@@H](C)[C@H]([C@@H]23)[C@H]1c1c[nH]c2ccccc12	238769899	AZXKODIVRGPBNU-GZIPVEHHSA-N	421.625	5.894	30	1	HKEF	
CCCCCCCCCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587821368	UJYYDAQPXLTKQG-VGOFRKELSA-N	412.431	7.475	30	1	HKEF	
COCCNc1cc(Oc2c(C)cc(C)cc2C)cc(Nc2ccc(C#N)cc2)n1	653703166	DRIURNSRRMGAAE-UHFFFAOYSA-N	402.498	5.473	30	1	HKEF	
C=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1	1772619709	WYXFPMNMMNQDHX-LJQANCHMSA-N	420.896	5.257	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2Cl)c(OCC=C(C)C)c1	1857631512	FVMQNIROCRWUSZ-CMDGGOBGSA-N	421.320	6.252	30	1	HKEF	
O=C1C[C@](CC2CCCCC2)(c2ccccc2)OC(O)=C1SCc1ccccc1	6580311	OVKRRWCHHSRVPR-RUZDIDTESA-N	408.563	6.502	30	1	HKEF	
C[C@H]1C[C@@H](N/C(=N\O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC(C)(C)C1	72101405	ZTYJZKLPWMWPMV-QFBILLFUSA-N	423.557	5.528	30	1	HKEF	
Cc1ccc([C@H]2N(OC(=O)C(C)(C)C)c3ccccc3C(=O)N2c2ccccc2)s1	95581369	HISXVBOAGDSUBW-OAQYLSRUSA-N	420.534	5.726	30	1	HKEF	
C(=N/c1sc2c(c1-c1nc3ccccc3s1)CCC2)\c1ccc2c(c1)OCO2	96915066	REFNEJUSTYTPRL-FOKLQQMPSA-N	404.516	5.993	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	169326579	IAAYFIPBUCNVKG-YTPMYNQJSA-N	403.353	6.188	30	1	HKEF	
C/C=C/[C@](C#N)(/C=C/c1ccccc1)O[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C	299816693	MJIPRGAFEPJHRL-CUFBIOKTSA-N	408.438	5.755	30	1	HKEF	
Fc1c(F)c(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c(F)c(F)c1S	587134753	OBNWHCGSJBBNIY-UHFFFAOYSA-N	416.705	5.627	30	1	HKEF	
Cc1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892142	ZSSRAEBHLBKGTP-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C2CCCCC2)c(Br)s1	587919261	WRSNUIHWELMZMV-UHFFFAOYSA-N	409.776	6.620	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1OC	653833280	YRPMJULDYABSPQ-NTUHNPAUSA-N	411.461	5.287	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@]2(CC[C@@H]4CCC[C@]45CCC[C@]52O)C3)C1	2356359638	PICKXHSOOYKZFV-IPYQMFJSSA-N	420.681	7.907	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CCC(C)=CCOC(=O)CCC(=O)O	2356432150	QUEVERLBIJSVRP-CHOVIJNXSA-N	404.547	5.099	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)C[C@H](O)C1=CC(=O)O[C@H]1O	2356538363	BSCXBLSTGMUDKH-RFDGIVNQSA-N	402.575	5.064	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@@]3(C)CC[C@@]12C	2356558404	YTTSTILQZWUCRJ-KJZAKLATSA-N	406.610	7.243	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356602674	IKLFFDNEMXEQRX-YDYLUESESA-N	424.713	7.945	30	1	HKEF	
CC(C)=CCCC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2O)c(O)cc1O	2356626496	ARIUOJMONLRTJR-UHFFFAOYSA-N	408.494	5.640	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC(C)C)C/C1=C\OC(C)=O	15164954	LBFMZOQKZIKOQE-OKXJEODKSA-N	404.591	6.162	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@H](F)P(=O)(O)O	38153257	FZRVIHRVKSRALK-GDCKJWNLSA-N	421.534	6.004	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3	40165490	MHYWFGFPMGLYBL-HFSHLDMRSA-N	414.674	6.958	30	1	HKEF	endogenous,in-man
CCCCCCCN(Cc1ccco1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl	43273865	HSPFRJMKYDFACM-UHFFFAOYSA-N	417.764	7.244	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O	44351442	BMWFJGUVSNFCQP-UHFFFAOYSA-N	418.662	8.675	30	1	HKEF	biogenic
COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(Br)cc2)c(OC)c1	45394183	NUGGDHRUUIFFBM-PJXRBBBZSA-N	407.691	5.485	30	1	HKEF	
CC(C)[C@@]1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21	45498440	MQKFQQKZVWPIOR-HSZRJFAPSA-N	422.550	6.095	30	1	HKEF	
CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1	66098551	ZNGFRXRQAQBPRI-UHFFFAOYSA-N	408.586	6.727	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CC[C@@H](O)C(C)(C)O	95626240	FCKJYANJHNLEEP-XPWJXVRRSA-N	416.646	5.705	30	1	HKEF	in-man
COC(=O)CCC[C@@H]1C[C@H]1[C@H](C)/C=C/C=C(\C)CCC[C@H](C)CC#CBr	238782183	QKSQHUJBUPFKLU-JULGZFMOSA-N	423.435	6.657	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253898078	POYSCMLGQBFZGD-DRLQSIOISA-N	416.602	5.508	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	255224179	KVMYKLHJBYIOKD-UFRYGFMZSA-N	412.658	6.542	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](C(CCc4ccc(N)cc4)=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O	261124469	KASRJGUVAWHBSO-FYNNPQPOSA-N	403.566	5.449	30	1	HKEF	
COc1cc(-c2ccc(C#N)cc2)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506209	OHICUNAJZRFSFM-SANMLTNESA-N	409.485	5.819	30	1	HKEF	
CC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587816470	YPQNMMQDRMCJAL-NIGRVQAASA-N	402.307	5.010	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1sc(Br)c(Br)c1C	587918606	ARYASARXBPNQDH-UHFFFAOYSA-N	420.553	5.643	30	1	HKEF	
CC[C@]1(c2ccccc2OC(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963202258	INZUDVCZLDQJDY-JYFHCDHNSA-N	418.487	6.065	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)C=Cc3cc(O)ccc3O)c2O)O1	2356386978	CPEVXYSYBVNBGN-VWLOTQADSA-N	406.478	5.610	30	1	HKEF	
CC(=CC=C[C@H](C)[C@@H]1C[C@H]1CCCC(=O)O)CCC[C@H](C)CC#CBr	2356393880	WCOJTKTTYBPGPG-BURNTYAHSA-N	409.408	6.568	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356848572	PGHGVYMWJFFGAE-ZCHWLGCVSA-N	412.658	6.734	30	1	HKEF	
CC(C)(C)c1cc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc(C(C)(C)C)c1O	5950603	GXXLFVSNHZDRFN-ZHACJKMWSA-N	405.365	7.190	30	1	HKEF	
Cc1ccc(C(=O)C2=C(N)OC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2Cl)cc1	6190140	BNHKMZTXPDTHNG-HXUWFJFHSA-N	421.924	5.459	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	27299039	BJYLYJCXYAMOFT-YKMIPVJKSA-N	416.646	5.561	30	1	HKEF	
Cc1cc(OC/C=C\[C@H](C#Cc2ccccc2)c2ccccc2)ccc1OCC(=O)O	28823260	LCBGNDHANVRJRU-MSMHZAPESA-N	412.485	5.229	30	1	HKEF	
CCCCCCCCNC(=O)Oc1cccc(OC(=O)NCCCCCCCC)c1	36176682	ITXJGAQGOBMOPG-UHFFFAOYSA-N	420.594	6.584	30	1	HKEF	
COc1ccc(CNc2c(-c3ccccc3)c(C#N)c3cccc(Cl)n23)c(OC)c1	40567983	YWUJOSFZKSOFMY-UHFFFAOYSA-N	417.896	5.761	30	1	HKEF	
Cc1ccc(CS/C(=C/c2ccc(F)c(C)c2)C(=O)c2ccc(Cl)cc2)cc1	64521257	QEFHEEREQDGLPH-OEAKJJBVSA-N	410.941	7.253	30	1	HKEF	
Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccccc3Cl)nc2)c[nH]1	64559926	NHVVKXQEDIJGRM-UHFFFAOYSA-N	408.263	5.984	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)CC	96014366	ZTJFINKUHDHOSM-LMFDJDCWSA-N	410.686	7.721	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cccc(C(F)(F)F)c1F	299848470	ZQXHATJXHRJQAY-XGISUXEOSA-N	407.407	5.038	30	1	HKEF	
COC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625413	HLMWNALKXQETFM-UHFFFAOYSA-N	405.269	5.798	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587706592	QQWASTMWOSPZBH-FUXBKTLASA-N	420.166	5.389	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(I)c1	587917371	ILESWOGTVGTGED-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356420792	NJWNOPZHMZOOOQ-HCHDTFQGSA-N	414.674	6.622	30	1	HKEF	
C=C[C@@H](O)C#CC#C[C@@H](C=CCCCCCCC)OC(=O)Cc1c[nH]c2ccccc12	2356497478	PCBVETCLGQWQIE-DNQXCXABSA-N	417.549	5.093	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	2356611529	ZZTAMWAQHJYRNV-LEOANPDXSA-N	422.697	8.153	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CC[C@@H](O)C(C)(C)O	4097431	FCKJYANJHNLEEP-NGNDDJBLSA-N	416.646	5.705	30	1	HKEF	in-vitro
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)C(=O)C1=O	5566821	CEAARCYFWJJGGE-UHFFFAOYSA-N	408.546	5.447	30	1	HKEF	
Cc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3cnncc3C2=O)c1	28881409	VUAVOZLYJYITBD-UHFFFAOYSA-N	404.516	5.269	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2)c(NCCc2ccccc2)n2c(Cl)cccc12	36185203	CXRNEASILRVLRU-UHFFFAOYSA-N	406.316	6.439	30	1	HKEF	
C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(OCC=C)c1	40953482	UGANJNHPQXNFEA-DHZHZOJOSA-N	418.411	5.740	30	1	HKEF	
CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccccc3)cc([C@H](C)CC)c2oc1=O	64548864	HQEDSXDMZYSYIY-LPQFERQCSA-N	404.462	5.379	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)C[C@@]3(Cl)C#N	195413978	XIKQGVFXBDQCPL-FPDVJKFHSA-N	403.994	5.876	30	1	HKEF	
C=C[C@]1(C)CC[C@H](/C(C)=C\CCC(C)C)[C@H]1/C=C(\C)CCC[C@@H](C)CCCC(C)C	238761980	LNFAKRZKBWNLDS-IQBRRZGSSA-N	414.762	10.166	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O	255261137	QMFIFYLGOHEASU-NDYJDIIXSA-N	416.646	5.635	30	1	HKEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	299806796	TVJNNVZCBNICJU-AYVPJYCDSA-N	402.531	5.387	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2cccc(Cl)c2)n1	474607939	KPXLNQVBDLLQPQ-UHFFFAOYSA-N	424.913	5.142	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccccc2C#N)N1	587728408	AJWDRISVEHCXCQ-NPMXOYFQSA-N	421.313	5.286	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2oc3ccc(Br)cc3c2c1	587906972	BAWRHMQLVJFLJS-UHFFFAOYSA-N	411.682	6.410	30	1	HKEF	
CC(C)CNC(=O)c1c(-c2ccc(COc3ccc(C#N)cc3)cc2)oc2ccccc12	1772601886	HYJZAEQUSPECGN-UHFFFAOYSA-N	424.500	5.936	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(N2CCN(c3ccccc3Cl)CC2)cc1	1772615766	XAUNYNHPUIYVBW-XNTDXEJSSA-N	402.925	5.563	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(C)CC[C@H](O)C[C@@H]3[C@@H](C=O)[C@@]21O	2356408224	XZVFKHAABZAWQF-VINYQDLDSA-N	418.662	5.618	30	1	HKEF	
COC1=CC(=O)C(O)=C(CCCCCCCCCCCCCCC=CC(=O)O)C1=O	2356471881	DCIFWGHOSANJTJ-UHFFFAOYSA-N	420.546	5.583	30	1	HKEF	
CCCCC=CCCCCCCCCCCC[C@H]1C[C@@H](O)C2=C(CCCC2=O)O1	2356638976	ZKQDSWOXVBOFMZ-LADGPHEKSA-N	404.635	7.181	30	1	HKEF	
COc1cc2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3cc2cc1OC	27428591	ARYSVFZAJYNRRS-UHFFFAOYSA-N	424.287	6.327	30	1	HKEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CCc2c(O)ccc(O)c2C1	28255447	DGBXYEWWSJRWPL-QYNQJEERSA-N	424.581	5.855	30	1	HKEF	
N#Cc1cnc2ccc(NCc3cccc(N)c3)cc2c1Nc1ccc(F)c(Cl)c1	36177467	JYHWHJFSRNAZIQ-UHFFFAOYSA-N	417.875	5.837	30	1	HKEF	
Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Br)cc2)c(O)c1	49525764	JOZHFKYUBXHMLG-NMWGTECJSA-N	416.702	5.877	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccccc2F)c(Oc2cc(Cl)ccc2Cl)n1	72102356	RCMXELWWZITUKG-UHFFFAOYSA-N	420.271	5.554	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC	84596783	RAFLHQXCIZCGRD-LJQANCHMSA-N	424.515	5.135	30	1	HKEF	
C=C(C)[C@H]1C[C@@H]2C[C@@]23C[C@]2(C)[C@@H](C[C@@H]13)C[C@]1(C)[C@H]3CC[C@H]4O[C@@H](C[C@]15C[C@@H]52)[C@@H]3C4(C)C	95485933	RNQWQJKFMSEBOO-NLTXLEHXSA-N	420.681	7.261	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1ccc(C(C)(C)C)cc1	95574755	FTNQLELDVVYMHS-XMMPIXPASA-N	403.651	6.835	30	1	HKEF	
CCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1ccc2oc(=O)ccc2c1	102224732	UVTBGPDSMUZUFH-UIEPMZJASA-N	410.882	5.070	30	1	HKEF	
Cc1nc2ccc(Cl)cc2c(-n2ccc3c(C#N)cc(N4CCOCC4)cc32)c1C	118093005	CZZOOOGYIPYGGY-UHFFFAOYSA-N	416.912	5.157	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O	153333535	GROJFWPWXYEXGV-JBZGATTQSA-N	414.674	6.670	30	1	HKEF	
N#Cc1ccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1	169311629	JMAPYRQQGGOOPM-JOCHJYFZSA-N	421.422	5.757	30	1	HKEF	
CCOC(=O)C1=C(C)N=C(C)[C@@H](C#N)[C@@H]1c1cnccc1-c1ccc2ccccc2c1	169721751	VAAQJPYNGFKLMJ-RCZVLFRGSA-N	409.489	5.437	30	1	HKEF	
CC(C)Oc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1Br	586964838	MFSFVQOIJJHSGE-UHFFFAOYSA-N	402.317	5.277	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4CC[C@@]31C)O2	587407724	KNRMPBIFNZFJOT-OOKKUJRKSA-N	417.549	5.487	30	1	HKEF	
COc1ccc(Cn2cnc3cc(C#Cc4cc(Cl)ccc4OC)ccc32)cc1	587907644	QICRINRAHPLRKO-UHFFFAOYSA-N	402.881	5.155	30	1	HKEF	
Cc1ccnc([C@@]2(c3cccc(C#N)c3)c3ccsc3CCN2Cc2cccn2C)c1	962376234	UZFWKACVCHICRW-AREMUKBSSA-N	424.573	5.012	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CC(=O)C(c3ccc(C(C)(C)C)cc3)=C2)N1	962956886	YZVGLOICSFPCRK-PIIWDFAUSA-N	410.561	5.808	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4C)cn3c2)cc1	1911584459	USDKLHRYDKHBAQ-JOCHJYFZSA-N	424.500	5.470	30	1	HKEF	
C=C(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356523226	KUBUYQLXGHBHRJ-CZMOZJQASA-N	424.713	8.377	30	1	HKEF	
CC(=O)O[C@@H]1C=C(C)CC[C@H](C(C)(C)OC(C)=O)CC=C(C)CC[C@H]2O[C@]2(C)C1	2356624555	HJGOJYQZBZIJIS-GBEXAXCTSA-N	406.563	5.280	30	1	HKEF	
C=C(C)[C@@H]1Cc2c(O)cc(O)c(C=O)c2[C@@H]1c1c(O)c(Cl)c(C)c(Cl)c1OC	2356789236	DBCXEFKSOPPSEW-MGPLVRAMSA-N	423.292	5.120	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1C=CC=CC1	2356850682	PSGWFNDGPCPVIM-SVPNHEPISA-N	423.597	6.050	30	1	HKEF	
C=CCc1cc([N+](=O)[O-])cc2c1O[C@@]1(C=C2)N(c2ccccc2)c2ccccc2C1(C)C	4421022	QDTRJXUHJWEZGQ-HHHXNRCGSA-N	424.500	6.555	30	1	HKEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	28257202	RVNDPBRBSHYELR-QYNQJEERSA-N	420.549	5.506	30	1	HKEF	
CCCCCCCC[C@@H](O)c1ccc2ccc(CCc3cccc(C(=O)O)c3)nc2c1	36189767	RCRMFVPQIWPMAL-AREMUKBSSA-N	419.565	6.502	30	1	HKEF	
Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)c2cccnc2)cc1	40916203	JANZNJGVOWUOBK-XMMPIXPASA-N	422.484	5.050	30	1	HKEF	
CCCCCCCCCCCCC/C=C/CC/C=C(\C)C(=O)NCCOC(C)=O	44404447	QXKJTHBWYQHGEY-UEAIFQQQSA-N	407.639	6.650	30	1	HKEF	in-vivo
C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCCC2)N2CCN=C2S1	49850418	PIGQJSYRAJVXAR-UHFFFAOYSA-N	406.665	5.371	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1	49881788	UAFRNLHPKTXIOW-GSLIJJQTSA-N	418.618	6.168	30	1	HKEF	biogenic,in-vitro
CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)c1	72181997	JTSHJAHWPMQQJC-OALUTQOASA-N	424.589	5.660	30	1	HKEF	
C=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CCC=C(C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C	85598521	UJRFKENHJISTAF-DQHTYVKMSA-N	424.757	10.563	30	1	HKEF	
COc1ccc2c(c1O)CCCC(CCCC#N)=C2c1cc(OC)c(OC)c(OC)c1	103247654	TXNIUNRQTOTBMF-UHFFFAOYSA-N	423.509	5.259	30	1	HKEF	
CC(C)=CC[C@]12C[C@@H](C(C)C)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378441	OIQBFSJIAYCREW-YYULODDRSA-N	416.558	5.216	30	1	HKEF	endogenous,in-man
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C(O)=C(\CCOC(C)=O)COC(C)=O	195214331	GHEZUFGKDWCGSM-JJOVQHSCSA-N	406.563	5.504	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccnc3C#N)cc2)N1	587769470	GHHCPJCHGAVTND-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
CO[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CCC(=O)C=C12	2356407690	HYNBIKVBCFFGIQ-NFXNNKPNSA-N	414.674	7.222	30	1	HKEF	
CCC(=CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356539236	HILQTTDYZZBKQD-XUUIAZDISA-N	410.686	8.153	30	1	HKEF	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@@]43C)[C@H]2C1	2356554468	PFOJFEVLTKXQKE-ZEIDEHSMSA-N	424.625	6.294	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356741721	MMVSNLKSAHIETF-JDCHENFWSA-N	408.626	6.430	30	1	HKEF	
C=C(C)C(C)(C)C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356770255	DVYXTXNYAJSGGQ-CZUZWYHJSA-N	408.670	7.168	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]12	2356774122	RCQBVCISWCRYBO-QHKATKFDSA-N	410.686	7.843	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C	2356774629	AGPAIMHVURAKMU-BEBFILCJSA-N	414.674	6.766	30	1	HKEF	
O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1cccc2ccccc12	26467191	UAHDGOJUTHMOTA-ZAGXWJKOSA-N	405.497	5.550	30	1	HKEF	
Cc1cccc(CO[C@@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)c1	28358681	BJIMRGCQMZVZHU-MHZLTWQESA-N	407.517	5.882	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	39942017	GRBHNQFQFHLCHO-IPGPPEAGSA-N	424.713	8.233	30	1	HKEF	
CC1CCN(CCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1	40918609	CKISUEYYGBAYQI-DTQAZKPQSA-N	405.582	6.254	30	1	HKEF	
CC(C)=CC[C@]1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C2=C1OC(C)(C)C=C2	59774687	QXEJNAWVPNHILD-AREMUKBSSA-N	406.522	5.565	30	1	HKEF	biogenic
C=C[C@H](C)[C@@H]1C[C@H](CCCCCOCc2ccc(OC)cc2)O[P@](=O)(OC)O1	72136827	ISOZFUOBNQPUFC-LZNJQUHISA-N	412.463	5.523	30	1	HKEF	
Cc1ccc2cccc(Oc3cc(/C(=N/O)N[C@H]4C[C@@H](C)CC(C)(C)C4)ccn3)c2n1	72185859	UBUPNPDFGKRAPP-UZLBHIALSA-N	418.541	5.671	30	1	HKEF	
Cc1cn(-c2ccc(Nc3nc4c(s3)CCC[C@H]4c3ccccc3)cc2C#N)cn1	73196306	JKQKZAGRTPPFMQ-FQEVSTJZSA-N	411.534	5.721	30	1	HKEF	
C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	85918070	ZYOCVAPRXVCQQR-JPLXDNNESA-N	424.713	8.233	30	1	HKEF	in-man
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC	86050827	IPFMJJWWSNRDQB-UHFFFAOYSA-N	408.755	10.348	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[S@](=O)c1cc(O)c2ccccc2c1O	169729644	GFNRNOPTPAQMAB-REWYKRGBSA-N	416.627	7.573	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)[C@@H](OC(=O)C=C(C)C)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238762982	ZYSFUPUEWMTDAO-WKKHQSPKSA-N	414.586	5.616	30	1	HKEF	
N#Cc1cc(Br)c2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c2c1	587158079	IPBINXWKPCQVSB-UHFFFAOYSA-N	420.241	5.483	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1O	587792793	CYQBCCVFTGDQLN-ODXCJYRJSA-N	420.322	5.045	30	1	HKEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c(NC(=O)/C=C\c2ccccc2)c1	587899789	FLCXCVLRMHIHCJ-NVNXTCNLSA-N	417.892	5.409	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(COc2cc(C(=O)O)ccc2C)cs1	587918681	DXYCSBXPXUWQTO-UHFFFAOYSA-N	412.894	5.396	30	1	HKEF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2ccc(C#N)cc2[nH]1	587949137	OYUGOVKRJAZQBK-WLENULPWSA-N	401.510	5.719	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cc(N)cc(F)c1	1857534480	FQPCHAOAXSPIMT-REUBFRLUSA-N	419.584	7.006	30	1	HKEF	
O=[N+]([O-])c1cccc([C@H](O)[C@@H]2CCCC/C2=N\Nc2nc(-c3ccccc3)cs2)c1	2178320228	QVWCKFJKSMHDBE-PGASKBOUSA-N	422.510	5.410	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=C[C@H](OCCCC)OC1=O	2356454055	XFALGVUKOGQTKL-KUNFZNJOSA-N	404.547	5.256	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@]13O[C@]21C[C@H](O)[C@H]1C[C@@H](O)CC[C@@]13C	2356535732	IODZYZRBQPWEDV-BOKZUPMDSA-N	418.662	5.715	30	1	HKEF	
C[C@]12C=CC(=O)[C@@]3(C)C1=C(OC2)C(=O)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@@]2(C)CC[C@@H]13	2356674545	MHHWKYUSJKVZMV-UUBUIJNXSA-N	404.506	5.134	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC	2356746916	ZZCFLOJAMNYAGH-CIYZISDOSA-N	414.586	5.616	30	1	HKEF	
C=C1[C@H]2CC=C3C(=CC[C@]4(C)C3=CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)[C@@]2(C)CC[C@H]1O	2356801498	ROFASVKEULJYHH-LMSIJGCNSA-N	408.670	7.641	30	1	HKEF	
CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356806046	ZZMRDTYTBABIOX-UXTDOALWSA-N	414.630	5.459	30	1	HKEF	
N#Cc1ccc(CSc2nc(-c3cccs3)c3c(c2C(=O)O)CCCC3)cc1	4482313	MSPMNEMWIHPQQP-UHFFFAOYSA-N	406.532	5.551	30	1	HKEF	
CC1=CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	13485192	IKNUYEAOUHEBMK-JPJACQMESA-N	420.593	6.749	30	1	HKEF	biogenic,in-vitro
O=C(O)/C=N/O[C@@H](c1ccc(Oc2ccc3ccccc3n2)cc1)C1CCCCC1	13557872	HGZLMVXCDUENJR-RBWLTTHTSA-N	404.466	5.736	30	1	HKEF	
Oc1ccc(Cl)cc1/C=N/C[C@H]1CCC[C@@H](C/N=C/c2cc(Cl)ccc2O)C1	28709189	JALUKCXSSFCTKD-ZLSJXJKNSA-N	419.352	5.749	30	1	HKEF	
C=CCOc1ccc2c(c1)SCc1ccccc1C(CC)=C2c1ccc(O)cc1	33889734	GOHGCXQNGFSDOM-UHFFFAOYSA-N	400.543	6.932	30	1	HKEF	
CCCCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC	43352143	OJCDYDWXXYVJRK-UHFFFAOYSA-N	400.433	6.595	30	1	HKEF	
C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)c(Cl)c2)[C@H]1n1ccnc1	66100769	XJZKPDXQJWGEIC-VHAQIDCJSA-N	402.281	5.133	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC[C@@H](C)O)C[C@H]1O	66262934	SWWBPPHPGINSED-QJMUACLXSA-N	402.619	5.315	30	1	HKEF	
CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1	71340894	KUVQCHVCGRENTP-BJMVGYQFSA-N	407.293	5.610	30	1	HKEF	
O/N=C(\NCc1c(F)cccc1F)c1ccc(Oc2ccc3ccccc3c2)nc1	72103279	AGKUZUGSWBGZGL-UHFFFAOYSA-N	405.404	5.231	30	1	HKEF	
NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)F)CC4)ccc2c1Cl	72108533	IZBSTFJWJBUKSO-UHFFFAOYSA-N	416.924	5.036	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]23CC=C[C@@H]4[C@@H]([C@]5(O)CCCC56CCCC6)CC[C@]42C=CC(C)=C3C1	85550120	CIVUQBDOELXVMV-CLCVKKBKSA-N	418.665	7.683	30	1	HKEF	biogenic,in-vitro
COc1ccccc1/C=C/C(=O)c1ccc2c(c1O)C=C[C@](C)(CCC=C(C)C)O2	95592194	HCKKRWNUHHQBRW-PUHSMXRQSA-N	404.506	6.208	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)Cc1cccc(O)c1	95920573	FUULLJKQLABNSA-QBBDZGNESA-N	406.610	6.741	30	1	HKEF	in-vitro
C=C(C(C)C)[C@@H](C)C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118924005	IVHZYYGBCBDXDY-QBWPBLGGSA-N	412.702	7.801	30	1	HKEF	
C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)[C@H](C)CC)[C@@H]1OC(=O)[C@H](C)CC	238754083	DTILZURXFHKQKD-KSWQNVDVSA-N	420.590	5.120	30	1	HKEF	
C=C1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](CCCCCCCC)[C@@]4(C)CC[C@H]32)OC1=O	253839147	HGNUUNGSZFJGMX-SSCWFYDOSA-N	400.647	7.468	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3csc(-c4cccc(Cl)c4Cl)n3)nc2c1	587014552	SSIRALIBONNVDL-UHFFFAOYSA-N	405.697	6.185	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602334	JFUGUSUFSXJPIU-VPDSHKLBSA-N	408.538	6.809	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccccc2C#N)N1	587730571	FWLMQRUDJUAROX-WNSKOXEYSA-N	421.313	5.286	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(SCC2CC2)c1	587895985	GYOAMILRFSPISM-UHFFFAOYSA-N	404.362	5.206	30	1	HKEF	
COC(=O)c1ccc(COc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587908265	XDWSXPWQYRXWGI-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2cc(O)c(C)nc12	587911284	COLXBRPXAVJJFH-UHFFFAOYSA-N	402.675	5.073	30	1	HKEF	
CCCCCCCCCCCCOCCCO[P@](=O)(O)CCCC(=O)N(C)O	1857537826	BYHHTEDIMNNABK-UHFFFAOYSA-N	423.531	5.144	30	1	HKEF	
C[C@@H](CS(O)(O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857617950	UMBJAQVCKBBFQJ-NSHDSACASA-N	416.396	5.100	30	1	HKEF	
C=C(C)[C@H](C=C(C)C)Cc1c(O)cc(OC)c(C(=O)C=Cc2ccc(O)cc2O)c1O	2356422903	XHQHYVKZCPBBIY-QGZVFWFLSA-N	424.493	5.115	30	1	HKEF	
CCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(Cl)nc1	2356433432	JIAIJNCBLCMFJI-UHFFFAOYSA-N	407.042	7.389	30	1	HKEF	
CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356592748	JKNOXDGSYQSJQT-QKUDDLIUSA-N	410.686	8.153	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C)C(C)C	2356601537	YTSVAFZAKQPEGC-NKXMPWOUSA-N	412.658	6.686	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@@H]([C@H](C)C=CC(C)C)[C@]21C	2356728555	NACRYBSGHPQZTL-QDEFSGAVSA-N	424.625	6.300	30	1	HKEF	
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2sc3ccccc3c2O)cc1	1228828	IAIRLBZSWWLGAA-OEAKJJBVSA-N	422.531	5.467	30	1	HKEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@H](Cc1ccccc1F)n1ccnc1	13738918	NXBYFLZPDGYXOV-QLZSYIJGSA-N	415.509	5.014	30	1	HKEF	
CCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](O)CO)cc1	43599101	CWMDLDLKIKPZLW-HSZRJFAPSA-N	407.595	5.310	30	1	HKEF	
N#Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1	45358914	LRTGRMVLKUMFNZ-UHFFFAOYSA-N	403.825	5.037	30	1	HKEF	
COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(O)c(CC=C(C)C)c1	71334119	DYHDVRHRKBJNDF-VQHVLOKHSA-N	417.299	5.274	30	1	HKEF	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	90196304	GNGRJSXLQYQGKU-BQVCAETNSA-N	412.614	5.778	30	1	HKEF	
CCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370420	DXPFPAOVLUSNDZ-DDUYGNKYSA-N	402.575	5.118	30	1	HKEF	
COc1ccc(OC)c(/C=C/C(=O)c2ccccc2-c2ccc(OC)c(OC)c2)c1	299867052	PSNVHPYWRRXOAJ-FMIVXFBMSA-N	404.462	5.284	30	1	HKEF	
O=C(/C=C/c1ccccc1Cl)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1	473089778	LXIYJDJEWYCVNJ-DHZHZOJOSA-N	419.311	7.181	30	1	HKEF	
C=CCc1cccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12	586966447	NLZQOJXZYCGFDF-UHFFFAOYSA-N	401.539	5.101	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CC(=O)C(c3ccc(C(C)(C)C)cc3)=C2)N1	962956892	YZVGLOICSFPCRK-WTYVLRPYSA-N	410.561	5.808	30	1	HKEF	
Fc1cccc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)c1	1857591170	WEEQOIBIXVGWEE-IBGZPJMESA-N	407.798	5.353	30	1	HKEF	
C[C@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356457700	ZCUMDOJIWYOOIK-AVDAGFSXSA-N	412.614	6.112	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1cc[nH]c1)C3	2356770119	XKESOUCFGAJBIK-RHNZJUTDSA-N	407.642	6.547	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C	2356795365	LXNHIAYJWDWMIX-QXTMLJNESA-N	412.658	6.590	30	1	HKEF	
C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32CO[C@]12CCC(C)(C)O2	2356805675	VJPMBWHSBAJXRB-DEXCIPFKSA-N	410.598	5.842	30	1	HKEF	
C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32CO[C@@]12CCC(C)(C)O2	2356805678	VJPMBWHSBAJXRB-XXKUZRPESA-N	410.598	5.842	30	1	HKEF	
C[C@](O)(c1ccccc1)c1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	13859739	KYVJXHNJWFCRJM-LJAQVGFWSA-N	414.508	6.401	30	1	HKEF	
CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1	14140970	YNKNWOLTEQUDMB-VKGTZQKMSA-N	416.495	6.306	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)[C@H]1C(=O)OC	36176661	WTRRAFSJIMDBKP-ZCYQVOJMSA-N	424.622	6.145	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	36401725	VNDCVHMWISOLKI-DVBYZVISSA-N	413.602	5.659	30	1	HKEF	biogenic
COc1cccc2c(Nc3ccc(/C(C)=N\O)cc3)cc(/C=C/c3ccccc3)nc12	45339187	ISEKIWGEFKIBPW-AERCTSKLSA-N	409.489	6.356	30	1	HKEF	
O=C(/C=C/c1cccc(O)c1)c1cccc(-n2cc(-c3ccc(Cl)cc3)[nH]c2=O)c1	58631714	QNZNFNWPEPMEAV-KPKJPENVSA-N	416.864	5.088	30	1	HKEF	
C=CC(C)(C)[C@@H](C(=O)c1ccc2c(c1)OCO2)C(=O)c1ccc2occc2c1OC	156226799	IKUMCQHFKAGEPC-FQEVSTJZSA-N	406.434	5.064	30	1	HKEF	
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4ccccc4)ccc3ncc21	169354020	KGHQQTDSYWIXLB-UHFFFAOYSA-N	418.500	5.346	30	1	HKEF	
C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@]2(C)[C@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C	238765590	VVUDCWPSEIDKOG-IILZIWPVSA-N	424.669	6.734	30	1	HKEF	
CON=C(c1ccc(F)cc1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1	472819477	QTYYCYYGPUVGTO-UHFFFAOYSA-N	403.375	5.822	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C)CC[C@@H]2C(C)(C)S)N1	587844711	OSQXMNLTQVKZLE-SYXFDHTFSA-N	400.401	5.462	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Oc2ccccc2)cc1	587877148	WLMSSEUQNQPRRV-UHFFFAOYSA-N	424.327	5.691	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(C(F)(F)F)c(F)c1	587892206	BPAPKNALLMMYGG-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
CCOc1ccc(Cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2Cl)cc1	587902449	VHHVZKDOEVSJTF-UHFFFAOYSA-N	411.328	6.391	30	1	HKEF	
COc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)cc1OC	587929526	VZCQHMFFAKPWJL-UHFFFAOYSA-N	423.394	5.805	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)c(CC=C(C)C)c2O)cc1	1772607850	NBMHCSJKDFIVHG-LFIBNONCSA-N	420.549	6.323	30	1	HKEF	
C=C(CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356406192	POHAELYSNDHUQG-PKNCJAFDSA-N	410.642	6.654	30	1	HKEF	
C=C(C(C)C)[C@@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356456698	NMTGDMNIHVGVNP-JAHMFMGYSA-N	414.674	6.526	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C1=C[C@@]2(C[C@H]3C[C@@H](C(C)C)[C@H]2C=C3C)OC1=O	2356483197	DVPXWIKJCNYIED-CTYGKYNXSA-N	416.646	6.749	30	1	HKEF	
C=C(C)CCC[C@]1(C)CC[C@]2(C)C(=CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]23C)C1	2356490180	ZKNBSPFMKPUSLA-LCGYUZPUSA-N	410.730	9.508	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H]5OC[C@]4(C[C@@H]5O)[C@H]3CC[C@]12C)C(C)C	2356503559	LYWSEDLCASLVDW-OJNHZQACSA-N	410.642	6.320	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356848570	PGHGVYMWJFFGAE-RZFOVUDLSA-N	412.658	6.734	30	1	HKEF	
C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c([C@H]2C=C(C)CC[C@H]2C(C)C)c1	14658176	YOVASQUIMPDASA-ZCYQVOJMSA-N	402.578	7.318	30	1	HKEF	biogenic
O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1	28461556	XNSCIJIRFPDNET-UHFFFAOYSA-N	406.290	5.354	30	1	HKEF	
CC1(C)Cc2cccc(Oc3ncccc3/C(=N/O)N3CC[C@@H]4CCCC[C@H]4C3)c2O1	72182562	WZADJIZMKWUKFK-BCPUNOIJSA-N	421.541	5.235	30	1	HKEF	
C=C[C@@H](O)c1cc(C)ccc1/C=C\C=C\C(C)=C/Cc1oc(=O)c(C)c(OC)c1C	83924259	IARZNGNUCPKITA-WSZXGPKPSA-N	406.522	5.551	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCC(=O)O[C@H]1CCC(=O)c2ccccc21	103189967	ZXBNGJCVJOGNPI-VWLOTQADSA-N	400.603	7.729	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)c1ccc2c(c1)Nc1ccccc1C2	169326908	UNDTUXATLLOOSZ-UHFFFAOYSA-N	420.641	7.765	30	1	HKEF	
C=C[C@@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C	238732888	ZJVXDMICLAHVAH-CXWIVXEJSA-N	410.730	10.007	30	1	HKEF	
CCCCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587810394	CLWBJKICYWECDM-HTAPYJJXSA-N	412.431	7.259	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(C(=O)O)c(C(F)(F)F)nc2ccccc12	587914560	JMCQRMUICGUOKB-UHFFFAOYSA-N	405.759	5.014	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(C)cc2[nH]1	587962880	YZPVEARJPKZQFX-ZHACJKMWSA-N	424.717	9.622	30	1	HKEF	
CCCCCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CCCCCC	653700290	SFJCMQAELVHRCM-NCEHMXKUSA-N	408.590	6.092	30	1	HKEF	
Cc1cc(C#N)ccc1-c1ccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(F)c1	1857569083	JQKKKGJOUZAEPS-UHFFFAOYSA-N	421.435	5.870	30	1	HKEF	
CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)c(-n3cc4cc[nH]c4c3)c2CC1	2356365328	JZNNQSBOGLPNHV-UHFFFAOYSA-N	420.509	5.111	30	1	HKEF	
CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356431071	BWWLMEYILWXRES-IUKBOSOHSA-N	424.713	8.089	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CCC[C@@](C)(O)CO	2356624075	QOWCBCXATJITSI-UOJXVZCXSA-N	416.646	5.706	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C	2356743844	HKMNNTWBKGKUAB-YAYCRSTJSA-N	410.730	9.674	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@]5(CCCO)CC[C@@H](CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356768176	MUCSMWHRTAMSDE-PLUDNOQUSA-N	421.669	6.635	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(OCC2=COc3ccccc3O2)cc1)C1CCCCC1	27756010	BGFJHJFAPCRSGR-SKLAUCLBSA-N	423.465	5.087	30	1	HKEF	
COC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C	28568047	GKRJGTIVYVOLGB-UHFFFAOYSA-N	413.437	5.229	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1cc(C(=O)O)cc(C(=O)O)c1	43599098	COKSLXCMINIPPN-UHFFFAOYSA-N	405.579	6.976	30	1	HKEF	
CCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]1(C)CCCCC1	43833706	AQPKPXKPCLVPGW-UHFFFAOYSA-O	420.595	6.452	30	1	HKEF	
CCCCCCCCNC(=O)Oc1cccc(OC(=O)C(Cl)(Cl)Cl)c1	44031639	UVJYGDNYAWYHJC-UHFFFAOYSA-N	410.725	5.411	30	1	HKEF	
C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCCCc4ccccc4)ccc3/C(=N/O)C[C@@H]12	64559281	IPBJZNGACPPCSL-XPSPWBEHSA-N	421.537	5.429	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1	104075754	BAIDODFTEWCWJV-PMIVHWTLSA-N	405.947	5.445	30	1	HKEF	
CCCCCCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O	169330784	KSVLXAYMRSHUEY-OECLZCSPSA-N	414.586	5.451	30	1	HKEF	
COC(=O)CCC[C@H]1C[C@@H]1[C@H](C)/C=C/C=C(/C)CCC[C@@H](C)CC#CBr	169622004	QKSQHUJBUPFKLU-PHIHHFFHSA-N	423.435	6.657	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)C[C@H](OC(=O)CC(C)C)C[C@@]2(C)[C@H]1CC[C@H](C)CC(=O)O	238737103	SEOJJQMGIWXVGT-BYIDQZDESA-N	406.607	6.244	30	1	HKEF	
C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238748703	SEKFYFYIVMYTLS-IWLKZTELSA-N	402.575	5.608	30	1	HKEF	biogenic
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@H](C(C)(C)O)C2)/C(=C(\O)C(C)C)C1=O	238780637	BXYNNJDXFSQNKJ-NQKFGRBQSA-N	416.558	5.119	30	1	HKEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@@H]5C=C(O)C(=O)C5)CC[C@]4(C)C3=CC[C@@H]12	255275856	WICFSLQGORBGEU-QJHMBCIOSA-N	412.614	5.983	30	1	HKEF	
C=CCc1cccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c12	587033641	ZHUYOHUNDBUITK-ATTDUZETSA-N	410.568	5.418	30	1	HKEF	
C#CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Cl	587461161	PZDUPZIQYBFDAG-LJQANCHMSA-N	405.277	5.370	30	1	HKEF	
C[C@@]1([C@H](C#N)c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502272	KGIABPCPVBOLFZ-KNQAVFIVSA-N	410.311	5.359	30	1	HKEF	
C=CCOc1cc(Br)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587505585	VBJHEICEPIKFCC-OAQYLSRUSA-N	413.311	5.599	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc3c2O[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@@]2(C)O)c1	653794442	UFLUFIMUMMCGGY-UBBIZQNTSA-N	418.577	6.178	30	1	HKEF	
COc1ccc([C@H]2c3ccsc3CCN2Cc2ccco2)cc1OCCCC#N	962703504	CGKBLMPFOURWKQ-QHCPKHFHSA-N	408.523	5.180	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc2cc(Cl)ccc2s1	963183250	AXLLOFIEKWMGMY-RCZVLFRGSA-N	414.961	6.767	30	1	HKEF	
CCCCC(CCCC)=NNC(=N)C[C@@H](O)c1cc2ccccc2c2ccccc12	1772604702	AFBICAMPDMFQSG-RUZDIDTESA-N	403.570	6.720	30	1	HKEF	
COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2ccc3cc[nH]c3c2)cc1	1857771478	DVPBYSUBLXAVOM-OWBHPGMISA-N	408.461	5.300	30	1	HKEF	
CCS[C@@]1(SC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	2356331075	DXEXNWDGDYUITL-BHXFFAOXSA-N	410.620	5.170	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@@H]1OC(=O)[C@@H](C)CC	2356665295	AZVKLIRHDVAFGU-XXBMVNIPSA-N	418.574	5.040	30	1	HKEF	
Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2Br)c(C)c1	5930538	XWKZZWVTKKGHMR-UHFFFAOYSA-N	408.303	5.523	30	1	HKEF	
CCCCCCC[C@H]1CC[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1	14263232	GFBFVYNCDZLMHF-SIKLNZKXSA-N	401.591	6.554	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	27560434	OJIDHJLYRQQCMJ-BPNPYZKISA-N	416.602	5.364	30	1	HKEF	
CCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1	72112710	CJZSHKQYXYXPTN-UHFFFAOYSA-N	403.634	7.334	30	1	HKEF	
C=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)C(C)(C)[C@@H]1c1ccccc1	95577850	XVZZQVCLOLOSPF-ZHZFMGIYSA-N	424.588	6.960	30	1	HKEF	
C=C(CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936983	CFOXQEZGDCZKBP-FTAWPOKFSA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
CCCc1cc(=O)oc2cc(C#CCOc3ccc(F)cc3)c3c(c12)OC(C)(C)C=C3	169342076	ROKXHMUDIKFUIX-UHFFFAOYSA-N	418.464	5.499	30	1	HKEF	
CCN(CC)c1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1c[nH]c2ccccc12	299839632	SUDPUHBDZHEISC-VWLOTQADSA-N	414.549	6.182	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(-c4cccc5ccccc45)ccc3Cl)nc2c1	587049750	LDJXYQOMKSSMIC-UHFFFAOYSA-N	414.295	7.229	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587775489	RCYPWTWWJDYICY-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
N#Cc1ccc([C@]2(c3cnc4ccccc4c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1	963104867	IMXRFHGAFWBREC-NAKRPHOHSA-N	419.503	5.558	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C	2356350472	CTGZKETZFACDNN-PUFKYLQASA-N	400.647	6.808	30	1	HKEF	
CCCCCCC=CCCCCCCCCCC[C@H](O)CCCCCCCCC	2356630888	IOCJBHHHDBCPDI-MUUNZHRXSA-N	408.755	9.916	30	1	HKEF	
CC(=O)CCCCC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@]2(C)CCCC(C)(C)[C@H]2C1=O	2356643161	JHGIEZQSVFKEJE-RSXGOPAZSA-N	412.570	5.825	30	1	HKEF	
COc1cccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c1OC	28477785	PKQXAUJZWSESNA-CCEZHUSRSA-N	402.450	5.244	30	1	HKEF	
CCC1CCN(c2cc(C(=O)/C=C/c3ccccc3Cl)c(OC)cc2OC)CC1	28871312	PUVBPJIMHJJKPN-MDZDMXLPSA-N	413.945	5.880	30	1	HKEF	
CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cccc(N=[N+]=[N-])c21	28952258	OXKMUZRSEFCJBI-UHFFFAOYSA-N	417.517	5.770	30	1	HKEF	
CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)CO	44388423	AYWHRUOIEOXDRX-TZDKVAQASA-N	410.598	6.519	30	1	HKEF	
C/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)C[C@@H](c2ccccc2)CC1=O	101637729	WRPZWELUCYDNAT-QZCBGFPPSA-N	400.522	5.747	30	1	HKEF	
CCCCCCCCCCCCCCCCC(O)=C(C(=O)OCC)C(=O)OCC	101640950	WFIMTWGBTXSGMG-UHFFFAOYSA-N	412.611	6.796	30	1	HKEF	
Oc1c(/N=N/C(S)=N/c2ccccc2F)c2ccccc2n1Cc1ccc(F)cc1	101692344	FBFWFJCHJCOIJV-CYYJNZCTSA-N	422.460	6.375	30	1	HKEF	
CCCCCCOC[C@]12CC3=C(C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169345233	ZPSHOKYSYZJMRB-BCPKVROLSA-N	414.586	5.572	30	1	HKEF	
C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)C)c2ccc(O)c(OC)c2)c(OC)c1	206028392	AKKUXKMHUXEOQO-HJPURHCSSA-N	416.514	5.080	30	1	HKEF	
C=C1C(=O)CC[C@@]2(C)[C@H]1CCC1=C3CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]3(C)CC[C@@H]12	255253611	OIQXLYXVBPOAHN-WYYSBJOASA-N	424.713	8.543	30	1	HKEF	
O=C(c1ccc(C(F)(F)F)cc1)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587630127	UHWQEPMZOZBMGJ-UHFFFAOYSA-N	409.688	6.229	30	1	HKEF	
CCCCCCC[C@H](C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)SC	587839392	GWRZXZXPENULKK-NBQZKYEYSA-N	416.444	6.646	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc3ccccc3s2)N1	587855581	GSHTUCNKFKWKCK-ODXCJYRJSA-N	415.331	5.494	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)Cc1ccccc1-2	587884111	DFKGUKKSYHKCOQ-UHFFFAOYSA-N	406.312	5.275	30	1	HKEF	
Cc1c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(F)(F)F	587892505	JDBDIGZWDLVMOR-UHFFFAOYSA-N	414.254	5.225	30	1	HKEF	
CC[C@H](C)O[C@@H]1C[C@@H]2O[C@]23Cc2occ(C)c2[C@H](OC(=O)[C@H](C)CC)[C@]3(C)[C@@H]1C	2356503962	AJLQIFIQMFWIEX-DAUSWIAGSA-N	404.547	5.142	30	1	HKEF	
CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(C)=O	2356644066	QXKJTHBWYQHGEY-UHFFFAOYSA-N	407.639	6.650	30	1	HKEF	
CC(C)CC=C[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356675179	JUZXKNNBWSNFMV-DKDMAXJASA-N	414.630	5.316	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2nsnc12	28822638	RLNQHPLWCTURNS-SDXDJHTJSA-N	408.643	5.326	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(O)c1	36151637	DMFNZWDAFAVBIA-KTKRTIGZSA-N	403.607	6.752	30	1	HKEF	in-vivo
CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCC	59207485	MLGJAECFTZFKSQ-GRAPOSQESA-N	404.767	11.111	30	1	HKEF	in-vitro
CC1(C)Cc2cccc(Oc3ncccc3/C(=N/O)N3CC[C@@H]4CCCC[C@@H]4C3)c2O1	72182560	WZADJIZMKWUKFK-BMYZFEESSA-N	421.541	5.235	30	1	HKEF	
CC(C)(Oc1ccc(COc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O	95561810	PBWXOKLHAOZLJP-LICLKQGHSA-N	416.473	5.404	30	1	HKEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COC2CCCCC2)[C@@]13C(=O)O	195374094	HTRPCIRAWLKKNR-QPSUUWQASA-N	414.586	5.260	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)(C)C	257527256	QXDHYSHOINNEAZ-FFFWHKAYSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CC(C)[C@@H]1/C(=N\OCc2ccccc2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	299847501	KZNKAMDCACYYRB-RAKLUTRPSA-N	412.577	6.650	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(Cc3ccc(-c4ccccc4)c(F)c3)nc2c1	587145633	MOHDKPYKWUOFEB-UHFFFAOYSA-N	406.258	5.594	30	1	HKEF	
Cc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)c(C)c1	653876676	PQFNFRSEXIYWLB-UHFFFAOYSA-N	422.528	5.093	30	1	HKEF	
COc1ccc2c(c1OC)[C@@](c1ccc(C#N)cc1)(c1ccccc1C)N(C)[C@H](C)C2	962564681	HFUJXQZWQHSYLR-XHCCPWGMSA-N	412.533	5.052	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2cccc(F)c21	1772576782	RYZMMLPQXJDFQS-UHFFFAOYSA-N	402.554	5.480	30	1	HKEF	
C=C(C)CC[C@H](Cc1c(O)cc(O)c(C(=O)[C@@H](C)CC)c1O)/C(C)=C/CC=C(C)C	1857534859	NGSVHJWDRJIOCR-RAPBBLKKSA-N	414.586	6.850	30	1	HKEF	
CCC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@H](C)CCC	1857763485	VMTBVKUNTWYHGV-AFYOVXRGSA-N	404.558	6.251	30	1	HKEF	
CCCCCCCCCC(C)=CC=CC(=O)NCCCN(C)CCCCN(C)C	2356312485	BNJUSZBEUIOHKF-UHFFFAOYSA-N	407.687	5.410	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@](C)(O)C(=O)C[C@]3(C)CC[C@@]12C	2356552188	HUGSDBQSSIZJPG-SPHRZBGDSA-N	422.565	5.147	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=CC(=O)CC[C@@]4(C)C3=CC[C@]12C	2356624650	JABICPUHELULCU-IBVNYZLLSA-N	422.609	5.753	30	1	HKEF	
CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356712645	JPNPQGRQWDYFJU-WLTSOPABSA-N	424.713	8.399	30	1	HKEF	
CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=CCC[C@]2(C)O[C@@H]12	2356740661	AFWBABPYRWHKOQ-SVPADUAOSA-N	406.563	5.280	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1	1543978	AHNRLWWYFYDZRQ-HLHNIQGOSA-N	418.493	5.522	30	1	HKEF	
CC(C)CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	5822628	JMXOLUGCTHVZRO-PAYVUEEXSA-N	414.630	5.760	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@H](O)C[C@@H]1O	33820662	OFHCOWSQAMBJIW-BAKQWGIHSA-N	400.647	6.590	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H]1CO[C@@H](COP(=O)(O)O)CO1	43504422	GHILRJKBIKBQTE-WOJBJXKFSA-N	408.516	5.361	30	1	HKEF	
COC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c3ccccc3c2oc1=O	64549269	VKAUKGBIEXOMCM-DHZHZOJOSA-N	418.832	5.282	30	1	HKEF	
COc1cccc(/C(O)=N/c2ccc3nc(-c4cccc(C(F)(F)F)c4)nn3c2)c1	82079400	UUVNTWJATSBBIV-UHFFFAOYSA-N	412.371	5.060	30	1	HKEF	
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1OCc1ccc(C(F)(F)F)cc1	103278907	DNSWBHCVWLEDFJ-MEFGMAGPSA-N	419.830	6.337	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCC	169622561	MHIGOUJRWGZUKK-SQFISAMPSA-N	406.783	11.335	30	1	HKEF	
N#Cc1ccccc1SCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	586964918	OFGPSRQDSFIDDG-UHFFFAOYSA-N	412.234	5.508	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12	587072139	WCPLGXCWXXOGKO-RMKNXTFCSA-N	421.287	5.886	30	1	HKEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@]2(C)CCC(=O)C=C2CC3)c1	587366219	KDDCRCGCTKEJNJ-HHHXNRCGSA-N	409.485	6.150	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)(c1cccc(F)c1)CC2=O	587469162	XFHJVXYLSGCWAQ-VWLOTQADSA-N	401.437	5.264	30	1	HKEF	
C#CCOc1ccc(-c2nc3cc(Br)c(OCCC(C)C)cc3[nH]2)cc1	587564787	WRRKCWZZAMAGBT-UHFFFAOYSA-N	413.315	5.429	30	1	HKEF	
CCCCCCCCc1c[n+](Cc2ccccc2)nn1Cc1ccc(C(C)(C)C)cc1	1857538257	MTVILJNSKLVIPL-UHFFFAOYSA-N	418.649	6.468	30	1	HKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)OCC)[C@@H]3C(C)(C)CCC[C@@]23C)O1	2356418299	FILGVOQOQVKXAJ-LXCZEDOCSA-N	420.590	5.218	30	1	HKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)C=Cc3ccc(OC(C)=O)cc3)[C@@H]12	2356467354	NODAOWXEWQRHNU-VNSJUHMKSA-N	410.554	5.966	30	1	HKEF	
CC(C)CC=C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356675181	JUZXKNNBWSNFMV-MWOBXYEVSA-N	414.630	5.316	30	1	HKEF	
CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356805237	VGJTXGHBABVZAB-QKUDDLIUSA-N	408.670	7.929	30	1	HKEF	
CSc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1	5929359	MHRMFQSGDZLISQ-UHFFFAOYSA-N	402.310	5.106	30	1	HKEF	
O=C(O)CCCC#CC#CCCCCCCCCCCCCCCCc1ccco1	15221909	LQBGPVCHVSVDIJ-UHFFFAOYSA-N	412.614	7.545	30	1	HKEF	biogenic
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CC(C)C	43834266	MZPKCIRFWZJQMZ-PKTZIBPZSA-N	423.686	5.168	30	1	HKEF	
CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2cc(C(=O)OC)c(=O)oc12	64549833	SOQOHSQIFJZZRZ-SEIPJRMCSA-N	424.880	5.643	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N[C@H]1C[C@@H](C)CC(C)(C)C1	72179972	DZBGRQVAMNKBND-MSOLQXFVSA-N	411.546	5.601	30	1	HKEF	
CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	102965568	DVYOACVPIRTUFQ-DEGWEEEISA-N	415.645	6.854	30	1	HKEF	
C=C(CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936981	CFOXQEZGDCZKBP-DBRLQFHGSA-N	410.686	7.987	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCC	138489520	IKJODNNKIXAUSB-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
N#Cc1ccc([C@@H](Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1	169351607	NQEGNVDGAWDKSE-XMMPIXPASA-N	407.498	6.228	30	1	HKEF	
Fc1ccc(CO/N=C2/C(c3c[nH]c4ccccc34)=Nc3ccccc32)c(Cl)c1	299864732	SAFDAZFDYOXLPQ-WEMUOSSPSA-N	403.844	6.016	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328181	BGWDWADWZJIACF-LMDNVDAOSA-N	419.427	5.475	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587802819	VDKFPTBQXJSZNE-ZSEKCTLFSA-N	420.322	5.175	30	1	HKEF	
COc1cccc(C(=O)c2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)c1	587931361	HUPYNRFRKFCTEQ-UHFFFAOYSA-N	421.378	5.360	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@@]1(CC#N)NC2(CC2)Cc2ccc(Br)cc21	961615530	PAQDLHGIGFGFGS-QFIPXVFZSA-N	406.327	5.074	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@]1(NCC3)C(=O)C=C(C(C)(C)C)C=C1C(C)(C)C	963054427	IXBZZOFZRLWJQV-AREMUKBSSA-N	404.554	5.112	30	1	HKEF	
COc1cc2c(cc1OC)C[C@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963187003	HFHMRDPYRRMMDN-LBNVMWSVSA-N	424.544	5.211	30	1	HKEF	
CCCCCCCCCCC[C@@H](c1ccc(F)cc1)c1c(O)c2ccccc2oc1=O	1772646266	VDAITYXPNHMLAP-QFIPXVFZSA-N	424.556	7.691	30	1	HKEF	
CCCC[C@@H](C=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCC(C)C	2356369806	IQNDYGDWSOZBKZ-OAQYLSRUSA-N	400.603	7.014	30	1	HKEF	
CC(C)=C[C@@H]1C(=O)C(C)=C[C@@H]1CC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1	2356516142	NDNRSEWGNFSFQF-DPPGTGKWSA-N	408.582	6.629	30	1	HKEF	
C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356806407	VSWSSOSCEINXCA-XGJXJAIVSA-N	414.630	5.459	30	1	HKEF	
C=CCN1CCC([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1	13803496	RHYWHKHIJBSRSK-AREMUKBSSA-N	420.597	5.207	30	1	HKEF	
COc1ccc(SC2=C3CC[C@@H]4[C@H]5CCC(=O)[C@]5(C)CC[C@H]4[C@@]3(C)CCC2=O)cc1	58500489	NDBWGWXGXUQIEU-OZHGKRNBSA-N	424.606	6.216	30	1	HKEF	
C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2O)ccc1OC	71332709	PWZIVSXOSFHOFZ-VUDGCMKMSA-N	417.299	5.445	30	1	HKEF	
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccccc1O	299831420	YZUMBARFVSFOLX-VBOQVSJCSA-N	415.618	7.000	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC(=O)c1coc2cc(C#N)ccc12	587278807	LNNWOEWNJFDGPT-FPLPWBNLSA-N	407.598	8.525	30	1	HKEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1Cl	587880718	ZMASYCNZMFUSEV-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCc1ccc(Cl)cc1Cl	587902645	JUYPUEZJUKYCKP-UHFFFAOYSA-N	417.719	6.634	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356285404	IVVQZKHUQOPDBT-QSRHVYHYSA-N	410.642	6.510	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356343333	MHAIQEGJDLCDNU-GWSAHVOQSA-N	416.646	5.539	30	1	HKEF	
CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC[C@@H](O)CC(=O)O	2356465225	KTAMMGIWIFDREV-AREMUKBSSA-N	420.549	5.753	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H](OC(=O)C(C)=CC)[C@H]1C3	2356697194	MVZBZTPRPXSZCI-QHAPXMKLSA-N	400.559	5.528	30	1	HKEF	
C[C@@H]1CC(=O)O[C@]12CC[C@]1(C)C2=CC(=O)[C@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]12C	2356768704	TUVXZFRJBJGPCX-YMSBCGAISA-N	412.570	5.045	30	1	HKEF	
COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1	27110225	RCXVRYYLBZGIFP-UHFFFAOYSA-N	420.459	5.037	30	1	HKEF	
CCCCCCCCCCOc1ccccc1OCC(=O)CSCCC(=O)O	36144280	ISUQWQBCWUJILJ-UHFFFAOYSA-N	410.576	5.362	30	1	HKEF	
CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(C)cc2)CC1	53299115	LNTOEXJXNMCZFD-YFIPNOCOSA-N	415.647	5.239	30	1	HKEF	
COc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)ccc1OCc1ccccc1	71296719	UGTHJHBENWAGCI-MAEUFBSDSA-N	413.517	5.636	30	1	HKEF	
O=C1CCCC2=C1[C@H](c1ccccc1OCc1ccccc1F)C1=C(O)CCCC1=N2	71928363	FWBWRFGLVRRMHG-XMMPIXPASA-N	417.480	5.946	30	1	HKEF	
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCCC(C)C)[C@@H]1C=C(C)CC[C@H]1C(=C)C	86051704	PLCJWBGFRGRJFS-BVZQBKGFSA-N	412.746	10.087	30	1	HKEF	
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCCCCCC)ccc1-2	95603615	AEHALYXZTOHMCJ-UHFFFAOYSA-N	423.601	5.711	30	1	HKEF	
Cc1cc(Oc2ccc(OCc3ccccc3)cc2)nc(Nc2ccc(C#N)cc2)n1	96928894	MMTAITRQZNGREO-UHFFFAOYSA-N	408.461	5.772	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1	103544801	WYJUBVHCVJJGKS-NYFBDENCSA-N	403.478	5.157	30	1	HKEF	
CSc1sc(C)cc1[C@H]1C2=C(O)CCCC2=NC(C)=C1/C(O)=N/c1ccccc1	103914909	AMGVCEUFDQGTJD-HXUWFJFHSA-N	424.591	6.875	30	1	HKEF	
O=C(O)C[C@H]1/C(=N/c2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1	169691258	LMANCJQOTPLHDH-RSUPTPHDSA-N	418.880	5.292	30	1	HKEF	
N#Cc1ccccc1CSc1nnc2c3ccccc3n(CC3CCCCC3)c2n1	205099396	OLBBPEWVZOUMDO-UHFFFAOYSA-N	413.550	5.724	30	1	HKEF	
N#Cc1ccccc1SC1=C(O)C[C@@H](c2c(Cl)cccc2C(F)(F)F)CC1=O	299825699	FEZBNXBHPTVUKI-GFCCVEGCSA-N	423.843	6.239	30	1	HKEF	
CCCCCCCC[Si](CCC)(CCC)CCCCCCCC(=O)NCCO	473093473	UNCCFHZGIUNAJU-UHFFFAOYSA-N	413.763	7.065	30	1	HKEF	
C=CCN(CC=C)Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC	587507817	SPNSOJJUMVKPOF-SANMLTNESA-N	417.549	5.455	30	1	HKEF	
O=C(c1c(-c2ccccc2C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F	587630204	VMERSUASICLHLH-UHFFFAOYSA-N	409.688	6.391	30	1	HKEF	
O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2ccc(F)c(F)c2)n1)c1cccs1	1857566470	YNYDKMWLKDMSDV-CSKARUKUSA-N	416.452	6.619	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1C=CC(=O)O	2356734064	PAZTXOBRMGJBBL-BHLLPTRUSA-N	400.515	5.262	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1cc[nH]c1)C3	2356770120	XKESOUCFGAJBIK-UDQSROKGSA-N	407.642	6.547	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1)CC2=O	14813220	HWMUITXPRSEDHI-FDDCHVKYSA-N	422.521	5.904	30	1	HKEF	biogenic
CCCCCC/C=C\CCCCCCCc1cccc(OC(C)=O)c1C(=O)OC	49867169	MLFGXSMQVPYZCU-KTKRTIGZSA-N	402.575	6.808	30	1	HKEF	
CCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(OC)c1	103287993	VSTQFCLQBUUGGA-OAQYLSRUSA-N	401.497	6.395	30	1	HKEF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(O)=C/C(=N\CCC(C)C)C1=O	103625309	GEQDWKGOACPKBA-HLBWSJNZSA-N	413.602	6.499	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	238734373	NXPWPFRPPGHFQT-LVSAPHKCSA-N	414.674	6.526	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1CC3)C(C)C	255255303	OOSRLXVESAEQCR-ALUNHKPCSA-N	412.702	8.089	30	1	HKEF	
C=CCOc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587590261	BIQUMRLJABPCLW-IGKIAQTJSA-N	424.452	5.813	30	1	HKEF	
CCn1c(-c2ccccc2)c(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c2ccccc21	587631673	GVJVNUOASWZTGL-UHFFFAOYSA-N	413.883	7.141	30	1	HKEF	
CC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587816467	YPQNMMQDRMCJAL-HKYSINQKSA-N	402.307	5.010	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587817260	AYKGUUKMPGHKBU-PNLZDCPESA-N	412.431	7.330	30	1	HKEF	
CCCCC#Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587821840	YIUSDNXTSKUEOQ-NYHFZMIOSA-N	400.335	5.754	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S)c2ccccc12	587895089	ATXCNRQSWGEIPI-UHFFFAOYSA-N	400.330	5.146	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc2cc(Cl)ccc2s1	963183258	AXLLOFIEKWMGMY-WIOPSUGQSA-N	414.961	6.767	30	1	HKEF	
COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC/C=C(\C)CCC=C(C)C	1857546095	HWLQWEWMHKTWJV-AAYFLQTKSA-N	406.522	6.368	30	1	HKEF	
CCCCCCCCn1cc(CN2CC[C@@]3(C2)CC3(F)F)c2ccc(OC)cc21	1857634198	JRRNBUJTTYMKLF-QHCPKHFHSA-N	404.545	6.242	30	1	HKEF	
CCCCCCCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C	1857759916	LXJWQZNXFAGETF-UHFFFAOYSA-N	424.669	8.635	30	1	HKEF	
C=C(CCCC(C)=CC=C[C@H](C)CCCc1ccoc1)C[C@@H]1OC(=O)[C@@H](C)[C@H]1O	2356306764	RJBUJQUSGFZAMF-RXOYHEDQSA-N	400.559	5.780	30	1	HKEF	
CCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	3834062	FCWJGEDDKBUMAI-SLEBQGDGSA-N	407.554	6.221	30	1	HKEF	
CCC1(CC)CC(=O)C([C@H]2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)=C(O)C1	3918757	ATOQTGFPODCSGM-QHCPKHFHSA-N	422.565	6.567	30	1	HKEF	
CCCCCCCC1=Cc2ccccc2[C@@H](CC(=O)c2ccccc2)N1C(=O)OC	17654484	PPACICKWKGQNBF-XMMPIXPASA-N	405.538	6.784	30	1	HKEF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)C[C@@H](Cc2ccccc2)C1=O	26823308	JCKCGKNSNWWXLZ-JMXKSGCUSA-N	404.550	6.250	30	1	HKEF	
CCC[C@]1(Cc2ccc3ccccc3c2)CC(=O)C(Sc2ccccc2)=C(O)O1	28472305	GLUSXNUBHHAEQN-VWLOTQADSA-N	404.531	6.430	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](CC[C@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4CC[C@]32C)C1=O	28526740	ROIZTYQVPMCCRV-KZDVSYKHSA-N	400.603	6.112	30	1	HKEF	
CC(C)(C)Cn1c(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc2cnc(C#N)nc21	28958199	UGMADTABBZTIMU-UHFFFAOYSA-N	424.504	5.336	30	1	HKEF	
Cc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1	40977464	SOHWAVKOCSABIS-UHFFFAOYSA-N	412.493	5.004	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](C)CCC	169622706	BLKMUFZZRQILHN-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@@]23C)CC1=O	238773088	XLSRVRBFPQIONB-JGYGTRFNSA-N	406.566	6.032	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccc(N)cc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253682319	HIKKUMIMNQGLJW-ZSDKOCFRSA-N	409.595	5.790	30	1	HKEF	
CCCCCCCCCCCCc1c(C)nc2cccc3c2c1-c1ccccc1C3=O	587205611	DECRWFQVXYJXJX-UHFFFAOYSA-N	413.605	8.218	30	1	HKEF	
CCCCCCC[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355777	WBQTYULLZVNXAV-NZQKXSOJSA-N	400.446	5.074	30	1	HKEF	
CCCCCCCCCCCCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522181	HUQCVFXBRVDPEB-MUUNZHRXSA-N	412.658	8.381	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587736261	ZONOUJXMSKZLMQ-PSLXWICFSA-N	421.313	5.750	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2ccccc2)cc1	587885821	FEVLYCQYEKAUDU-UHFFFAOYSA-N	423.343	5.316	30	1	HKEF	
COc1ccc([C@]2(c3ccc(CC#N)s3)c3c(F)cccc3C[C@@H]3CCCN32)cc1	963095214	CMGVSIXGZBWVNF-DFBJGRDBSA-N	418.537	5.274	30	1	HKEF	
Cc1cc(C)cc(CC[C@]2(c3cccc(C#N)c3)c3ccc(F)cc3C[C@@H]3CCCN32)c1	963117151	XMNLJVOBMGFZRJ-YTMVLYRLSA-N	424.563	6.211	30	1	HKEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)c1ccccc1)C3	1772648836	VEOSVUCNKQEQMB-JOCHJYFZSA-N	418.489	5.196	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OCC(=O)C=CC)[C@]4(C)[C@@H]2CC[C@H]1C3	2356379464	VRLOJQDQMKVFFF-WNPSZWRXSA-N	400.559	5.180	30	1	HKEF	
CCCC=CC(Br)=CCCCCCCCC=CC#CC#CCCC(=O)O	2356487120	PCGVSAVRGNUUGL-UHFFFAOYSA-N	419.403	6.780	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)C[C@@]3(C)CC[C@@]12C	2356665192	XOUWCSMOIZGDDL-AQAPCZEUSA-N	406.566	6.032	30	1	HKEF	
CCOC(=O)[C@H](C)C[C@@H]1[C@](C)(C=O)CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	2356735621	NGQWAZRDNKKWRQ-JQALQDHZSA-N	404.635	6.440	30	1	HKEF	
CCCCCCCC=CCCCC=CCCC[C@@H](O)CCCCCCCCCC	2356742965	OPWUCEKCDAHVRN-NDEPHWFRSA-N	406.739	9.692	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(CC[C@@]3(C)CCn4cnc5ncnc(c54)N3)[C@H](C)CC[C@@]12C	38319557	MHNDHDDEWMNMJM-BBDZFPCASA-N	407.606	5.980	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C(F)/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	38791700	SAIDIROKDGVXPR-IERAOWPBSA-N	402.638	7.916	30	1	HKEF	
Cc1ccc([C@@H]2O[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	43066812	WUNMBKZCFMYMGS-SHRQFBHGSA-N	413.561	6.961	30	1	HKEF	
CC1(C)C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1	49114694	DBMTUQWVYGWYMW-UHFFFAOYSA-N	421.469	5.000	30	1	HKEF	
C=C[C@@H](O)c1cc(C)ccc1/C=C/C=C/C(C)=C\Cc1oc(=O)c(C)c(OC)c1C	83924263	IARZNGNUCPKITA-LIOXVIKESA-N	406.522	5.551	30	1	HKEF	in-vitro
CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC)[C@@H]2c1ccc(C(C)(C)C)cc1	95577045	PFFYWZYGIPXODD-HXOBKFHXSA-N	409.570	5.541	30	1	HKEF	
CC1=CCC[C@](C)(CC/C(C)=C/CC2=C(O)C(=O)C=C(NCCC(C)C)C2=O)[C@@H]1C	100090430	YBVKKXUZRPNHQO-JEJCENLRSA-N	413.602	5.969	30	1	HKEF	in-vitro
CCCCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(F)c1	103288167	JGYYZYCAEBMFPQ-HSZRJFAPSA-N	417.515	7.305	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	119252425	NEYDVBKPEQZSBX-SDMUQKNUSA-N	412.702	7.779	30	1	HKEF	in-man
C=C(C)[C@H]1C[C@H](O)C2=CC[C@@]34C(=O)O[C@]21[C@@H]3CC[C@H]1[C@]4(C)CC[C@@H]2C(C)(C)C=C[C@]21C	255253465	OIEKMLOZUMFYTL-CERMEPFESA-N	422.609	5.600	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602332	JFUGUSUFSXJPIU-JCOROUMPSA-N	408.538	6.809	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2c(OC)cccc21	1772574894	DFNAXEDFNLOSAQ-UHFFFAOYSA-N	422.657	7.069	30	1	HKEF	
C=C1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4C(F)(F)F)cc(C)c3CC[C@@H]12	1772639658	WOZQNOPKEYZUAR-LAUBAEHRSA-N	402.412	5.618	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356585921	GFGFAMNBRXAQGB-ZGFNZYJZSA-N	414.630	5.714	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C)CCC=C(C)CCC=C(C)C	2356679136	HPSGBNNXGWVMDS-RNWXARPHSA-N	424.757	10.253	30	1	HKEF	
N#Cc1c(-c2c(Cl)cccc2Cl)noc1C/C=N/c1ccc(C(=O)O)cc1	1384693	HMZNIOHEJWJLNX-NUGSKGIGSA-N	400.221	5.163	30	1	HKEF	
C=CCN1C(c2ccccc2)=Cc2nc3ccccc3cc2[C@@H]1C(Cl)(Cl)Cl	49047008	ZEUGAAGFNBZUFU-OAQYLSRUSA-N	415.751	6.646	30	1	HKEF	
COc1cccc(C#Cc2cccc(CN(Cc3ccccc3)C(=O)NC(C)C)c2)c1	66077146	YDDHJLLOPDWTPO-UHFFFAOYSA-N	412.533	5.215	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NC[C@@H](C)CC)C1=O	101998313	OQBIQYAAYLIDNT-AZDFDGHFSA-N	413.602	5.659	30	1	HKEF	
C[C@@]12CCCC(/C=N/Nc3c(F)c(F)cc(F)c3F)=C1C(=O)O[C@H]2c1ccoc1	103288600	YHLDQVGZYWTZJI-ZDVLFPQSSA-N	408.351	5.019	30	1	HKEF	
CCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(OC(C)C)c1	140723830	QRAQCLBRTICTBY-XGGJEREUSA-N	421.537	5.281	30	1	HKEF	
CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(C3CC3)c2)CC(C)(C)N1	169341990	HZYDBLRWJVJOLP-UHFFFAOYSA-N	417.553	5.267	30	1	HKEF	
Cc1ccccc1Cn1c(O)c(N=NC(S)=Nc2ccccc2F)c2ccccc21	253981805	XSJVYXNQHHZDJN-UHFFFAOYSA-N	418.497	6.544	30	1	HKEF	
CCOc1cc(/C=C/c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1OC(F)F	587129518	DLXHXOPWWRWQFM-GQCTYLIASA-N	423.341	5.624	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2cccc(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587732991	PGTJCTVMEHKNPW-QAJFTPDKSA-N	405.286	5.055	30	1	HKEF	
O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1	1857596602	JQNJDWFFRKHCFU-GIDUJCDVSA-N	415.876	6.470	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)CC[C@H](O)C(C)C	2356343837	VKWNWFUXGYTMCJ-VZWWNPRPSA-N	416.646	5.705	30	1	HKEF	
C=C[C@]1(C)CC[C@H](C(C)=CCCC(C)C)[C@@H]1C=C(C)CCC[C@H](C)CCCC(C)C	2356569372	LNFAKRZKBWNLDS-VFKOLLTISA-N	414.762	10.166	30	1	HKEF	
CC[C@@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	42989959	PJVZVXZGMSGYOI-IBGZPJMESA-N	400.313	5.151	30	1	HKEF	
C#CCCCCCCN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc([N+](=O)[O-])cc1	45299932	ZHUAQKVCAFDYCY-VWLOTQADSA-N	422.525	5.143	30	1	HKEF	
CC(C)[C@]1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21	45498442	MQKFQQKZVWPIOR-QHCPKHFHSA-N	422.550	6.095	30	1	HKEF	
CC(C)N[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C	71335342	GXGXXRDWOWMPMD-BFMBIBTESA-N	403.522	5.360	30	1	HKEF	
CCOc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1	72101218	JQHSQEYFCZDNKS-UHFFFAOYSA-N	413.477	5.351	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)c1ccco1	73156633	ZWEKDGSOJXZZGU-ODOOKIQISA-N	419.562	5.859	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCc3ccc(Cl)cc3)ccc12	202401877	CNZHWJGCQNZKOF-UHFFFAOYSA-N	418.836	5.138	30	1	HKEF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2C1	587031866	MYPRNQBOZAPTES-UHFFFAOYSA-N	414.918	5.110	30	1	HKEF	
Cc1cc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(F)cc1Cl	963189736	MCQASYIBDPJGSI-JWQCQUIFSA-N	404.916	6.174	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccc(N)cc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	1857572167	HIKKUMIMNQGLJW-MWZJSTOFSA-N	409.595	5.790	30	1	HKEF	
N#CCCCCCCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1	2356424859	XFWLNFUSRURWSG-UHFFFAOYSA-N	412.662	8.471	30	1	HKEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1C=C[C@@](C)(CCC=C(C)C)O2	2356619351	CTWSWRSNFKNYMF-AREMUKBSSA-N	404.506	6.208	30	1	HKEF	
CCC(C)=CC[C@H](C)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)[C@H](C=O)C(C(C)=O)=CC[C@@H]12	2356701051	SIEMXPANVZCAJE-CLYCIQLSSA-N	402.575	5.457	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@@H]1O	15148721	JOYRNJIWPUZFBJ-CUFIGXDSSA-N	402.575	5.064	30	1	HKEF	biogenic
N#Cc1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1	29136192	ILNRAGIQTMVESE-UHFFFAOYSA-N	409.445	5.003	30	1	HKEF	
C=C(C)CN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1	100760405	IBOBKBPWIZGXBP-OOSCYNTBSA-N	417.597	5.488	30	1	HKEF	
C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	103173844	JVQNVPQGUYDNCV-BNRPLOJKSA-N	412.562	6.176	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	206202502	GDTCMKSKBJMNJH-MJEZBTCMSA-N	414.674	6.814	30	1	HKEF	
C/C1=C\C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@H](O)CC/C(C)=C/CC1	238733330	UTGBBPSEQPITLF-TZWTXIBJSA-N	402.575	5.186	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)/C(C)=C\C)C(=O)O)[C@@H]2CC[C@@H]1C3	238764851	RUTIDNHIYRZGQA-IYUREDHZSA-N	400.559	5.530	30	1	HKEF	biogenic
CC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]12	253644183	HEXSDPGADCPCJN-DAXNPMGVSA-N	412.702	8.233	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(Cl)cc(Cl)c3Br)nc2c1	586975020	IWFWBDFOAQPZBO-UHFFFAOYSA-N	401.478	5.824	30	1	HKEF	
CCCOc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cc1Br	587066979	KCQNIJVLNUDYNL-UHFFFAOYSA-N	403.707	5.476	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438885	IVBBKBSQCHTYGG-GSPPDTAYSA-N	419.521	5.219	30	1	HKEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c(NC(=O)/C=C/c2ccccc2)c1	587899793	FLCXCVLRMHIHCJ-OVCLIPMQSA-N	417.892	5.409	30	1	HKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@](C)(O)[C@@H]1Cc1c(O)c(Cl)c(C)c(C=O)c1O	2356323713	MEIPUVUACMMZNC-QUZZAMIASA-N	406.950	5.494	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O	2356384783	NESKDGGRNAMQOK-UHFFFAOYSA-N	410.598	7.273	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OC	2356605036	PMXCYCYBKVMIHN-DEOSSOPVSA-N	412.655	7.523	30	1	HKEF	
CC(=O)CCCCC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@]2(C)CCCC(C)(C)[C@@H]2C1=O	2356643159	JHGIEZQSVFKEJE-AHWVRZQESA-N	412.570	5.825	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)C[C@]3(C)CC[C@@]12C	2356665195	XOUWCSMOIZGDDL-HUYAPGDISA-N	406.566	6.032	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@H](C)N(C)CCc2cccc(Cl)c2)c1	27721853	CLUBXFNODMJHLS-NRFANRHFSA-N	417.980	5.854	30	1	HKEF	
CCc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C	49089570	YULNUQCLHVBLCS-RINAVELBSA-N	400.931	5.493	30	1	HKEF	
CCCCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	102965564	DVYOACVPIRTUFQ-ZESRPASISA-N	415.645	6.854	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	103543667	MFKBMDDJPOCRAA-GMQRBVGNSA-N	408.325	6.001	30	1	HKEF	
C=CC(C)(C)[C@@H](C(=O)c1ccccc1)C(=O)c1c(OC)c(OC)c2occc2c1OC	156226536	QXXXEQZEXUCWGM-SFHVURJKSA-N	422.477	5.353	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587702016	YNVFWGQJMQRWHO-NSPYISDASA-N	410.714	5.430	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1	587912609	LOTBCBCXEWIVCN-INIZCTEOSA-N	408.725	5.620	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)/C1=C(N)\C=C\c1ccccc1	1857535608	VTBFUUGFTVLJPX-SZFOBQCWSA-N	405.538	5.294	30	1	HKEF	
CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1	2356294821	DZOCJORXGULUCQ-JWQCQUIFSA-N	421.605	6.504	30	1	HKEF	
C=C(C)[C@@H](C=C(C)C)Cc1c(O)cc(OC)c(C(=O)C=Cc2ccc(O)cc2O)c1O	2356422902	XHQHYVKZCPBBIY-KRWDZBQOSA-N	424.493	5.115	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2C(=O)C=C2C[C@H](O)CC[C@@]21C)C(C)C	2356526921	PAWKTODBCBHWRN-YZVXQECYSA-N	412.658	6.590	30	1	HKEF	
CCc1ccc(Nc2cc(/C(O)=N/Cc3ccc(OC)cc3)c3ccccc3n2)cc1	4910439	VYRARZSRUPQCNC-UHFFFAOYSA-N	411.505	6.054	30	1	HKEF	
C=CC[C@H]1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13493641	BXRWJRAKHHVCNU-GOSISDBHSA-N	402.494	5.882	30	1	HKEF	
CCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C	36349774	NSHCXTCVIKWWST-UHFFFAOYSA-N	405.579	7.299	30	1	HKEF	
CCCCCCCn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21	43099938	PGSFSSCZHXXKAK-UHFFFAOYSA-N	418.629	6.126	30	1	HKEF	
C/C=C(\C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1OC)C=CC(C)(C)O2	59729558	IGOQXOXLHZFPHW-GIDUJCDVSA-N	416.473	5.802	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329978	OJIDHJLYRQQCMJ-RSQFCLBKSA-N	416.602	5.364	30	1	HKEF	
CCCC/C=C\C#CC#CCCCCCCCCCCCC[C@@H]1CC(=O)O[C@@H]1CO	238742281	WGGAPMRZFOIPLA-VRUTXKRASA-N	414.630	6.345	30	1	HKEF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cccc(C#N)c4[nH]3)c(Cl)cc12	587078099	HNTVWBNPHPDPPC-LBPRGKRZSA-N	407.857	5.287	30	1	HKEF	
C=C(C)COCCNc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587470405	MJFBWDNDQJHXJF-VWLOTQADSA-N	409.526	5.230	30	1	HKEF	
N#Cc1ccccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587571830	MOGYBASUAXKERL-RCZVLFRGSA-N	409.397	5.227	30	1	HKEF	
CCCCCCNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886250	MRROHRNAOSXMNB-UHFFFAOYSA-N	417.380	5.696	30	1	HKEF	
Cc1ccc2c(Cl)nccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889023	UBDWTIWXABIGRA-UHFFFAOYSA-N	417.723	5.214	30	1	HKEF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=Nc3sc4c(c3C#N)CCC4)c2c1	1857564701	LHKPZIDFFKVKSB-UHFFFAOYSA-N	405.910	5.637	30	1	HKEF	
C=C(C)[C@H](C)CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]21C	2356628973	NGCREPNVQWYIIF-KOEZOWNLSA-N	424.757	9.610	30	1	HKEF	
CCC1(CC)CC(=O)C([C@@H]2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)=C(O)C1	585673	ATOQTGFPODCSGM-HSZRJFAPSA-N	422.565	6.567	30	1	HKEF	
CCCCCCCN(CCCCCSc1ncnc2n[nH]cc12)C(=O)NC(C)C	36330896	DNPJFNNXWPDPOQ-UHFFFAOYSA-N	420.627	5.006	30	1	HKEF	
CCCCCCCCCCC(C)(C)CNC(=O)Nc1c(C(C)C)cccc1C(C)C	36349708	JMTOANHGJDCXDQ-UHFFFAOYSA-N	416.694	8.612	30	1	HKEF	
C[C@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2ccc(F)c(Cl)c2)CC(C)(C)C1	72180298	VSOREGYHYVEMLG-UONOGXRCSA-N	405.901	5.607	30	1	HKEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCCN(CCCC)CCCC)[C@H]3C[C@H]12	82052164	CURRYBTXBNEGJH-CFXNPWLASA-N	418.666	5.183	30	1	HKEF	
CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O	101356698	WBFKLQRWFJZVOA-XVNKPXHSSA-N	415.489	5.321	30	1	HKEF	
Fc1ccc(/C=N/[C@H]2Oc3ccccc3C[C@H]2c2noc(-c3ccc(F)cc3)n2)cc1	103190037	AEGBMIZLLCDHND-WSZOXSBHSA-N	417.415	5.179	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	119251635	RCXORQWZHHYMBR-RABXIOHDSA-N	424.713	8.233	30	1	HKEF	in-man
CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)[C@H](C)CCC	169622705	BLKMUFZZRQILHN-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
Fc1c(F)c(F)c2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2c1F	587123870	VIRZPINXWYXYAS-UHFFFAOYSA-N	410.314	5.451	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)c1coc2ccc(Cl)cc12	587276747	UPISDGOXMACDLY-UHFFFAOYSA-N	419.049	9.530	30	1	HKEF	
N#Cc1c(-c2c[nH]c3cccc(Cl)c23)[nH]c2c1c(Br)cc1n[nH]cc12	587622067	WEYQOHLYCRPWRR-UHFFFAOYSA-N	410.662	5.480	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccccc3C#N)o2)N1	587729370	CIOOEHYSUHPCGV-GTJPDFRWSA-N	411.274	5.343	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)c3ccccc23)N1	587757099	MTYMXCWFUXOTJS-ZSEKCTLFSA-N	412.306	5.080	30	1	HKEF	
CCCCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884589	OCSUURPUGICBCY-UHFFFAOYSA-N	416.348	5.467	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccc(Cl)c1F	587893456	URPQCDDSTQGVNZ-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
CC(C)CCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587896127	HWFTUYGVROVJNS-UHFFFAOYSA-N	420.405	5.842	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCCCCc2ccccc2)o1	587912611	SXTHBOCBWAMHKE-UHFFFAOYSA-N	407.897	5.094	30	1	HKEF	
COc1cc(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1O	653792871	ARSDGJJOVRYWMP-BHFHGZQMSA-N	416.317	5.734	30	1	HKEF	
CCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1	653913826	AXOVDUYYBUYLPC-NRFANRHFSA-N	422.481	5.087	30	1	HKEF	
C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	685935358	ABTDMVGTVHLKEM-AJKJBRKTSA-N	414.674	6.526	30	1	HKEF	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@H]2c1cn(-c2ccccc2)nn1	1857631894	LHLANCWDOKUBPV-RUZDIDTESA-N	421.500	5.588	30	1	HKEF	
CC(C)CC[C@]1(O)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C	2356514346	DPIBIFVQNOPWRB-WTXLLPEDSA-N	412.614	5.680	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356578172	HTLJJZSYTBKDHR-PYWLCAGWSA-N	414.674	6.526	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C(=O)C=C(C)C1=O	2356627038	UIUVNWSNDJMLEF-UHFFFAOYSA-N	410.598	7.432	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356754008	XXYMPEHYYCTTBA-HCHDTFQGSA-N	416.690	6.846	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)/C(=C\CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	3826259	WAQLIOVKGGWXKO-HYSHXFDISA-N	400.603	5.379	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O	29549270	YKKCSAPIQXPNAX-SEZLTJOTSA-N	414.630	5.723	30	1	HKEF	
Cc1ccc([C@H]2O[C@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	169298887	WUNMBKZCFMYMGS-MPPVQRIUSA-N	413.561	6.961	30	1	HKEF	
N#Cc1ccccc1SCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	586965264	VCFRTOLSKTXOFT-UHFFFAOYSA-N	412.234	5.508	30	1	HKEF	
C[C@H](c1nc2ccc(C(F)(F)F)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130606	WKINCYMIBOGYLM-RXMQYKEDSA-N	414.712	5.916	30	1	HKEF	
CCO[C@@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(C)C	587884902	RVCQJJILQLVLEB-HSZRJFAPSA-N	418.364	5.437	30	1	HKEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1	587892884	OOKHRVVFWIKNIQ-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2cccnc2)C=C1	1857538250	JMIOQNWNFBNVMI-SFQUDFHCSA-O	422.593	5.437	30	1	HKEF	
O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1	1857631117	RQGXCCZEKTTXDP-RBGJJZJSSA-N	411.505	5.793	30	1	HKEF	
CCCn1c(/C=C/C(=O)/C=C/c2sc(C)nc2C(F)(F)F)nc2ccccc21	1857753276	JWUGEJKDYKBYNU-GFULKKFKSA-N	405.445	5.526	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C	2356350474	CTGZKETZFACDNN-WIAZEZMVSA-N	400.647	6.808	30	1	HKEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]34CCCO4)[C@@H]21	2356433878	XKCGICBTWRNUCL-UYGBGMKGSA-N	402.600	5.326	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C	2356565778	KULGJNLEWICRST-WJWOHNCISA-N	406.654	7.849	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356625217	DXRQGUZNECLSAC-XCZFPOBKSA-N	412.702	7.635	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3	2356665081	SGXIARVAFULGHK-RRRWTVAESA-N	424.713	8.543	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]2CCC(CO)=CC1	2356673304	FUGMARDYCOVINL-VRUIKYSZSA-N	402.575	5.433	30	1	HKEF	
CCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C	14263373	YLHZEAAGXJHOIN-UHFFFAOYSA-N	419.606	7.689	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	25990590	GMRQFYUYWCNGIN-LUFYDMDOSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1	42923602	IYDCUSISQWLHLJ-UHFFFAOYSA-N	420.726	7.096	30	1	HKEF	
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2)C2=C(N3)c3ccccc3C(=O)C2=O)cc1	103266851	WIWFZRPNZZTROM-HXUWFJFHSA-N	417.468	5.119	30	1	HKEF	
CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc4cc(C(=O)O)ccc4c3)ccc21	103522842	RNZIUDLOJHVHLZ-SLEBQGDGSA-N	401.506	6.114	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]	169340474	VTYSGXIUDAUYHS-UHFFFAOYSA-N	407.551	7.153	30	1	HKEF	
C=C1CC[C@@H](C(C)C)[C@]12CC=C(c1cn(-c3cc(OC)c(OC)cc3OC)nn1)CC2	299860777	HBYOBPJRXIJQKR-DFBJGRDBSA-N	423.557	5.469	30	1	HKEF	
O=C(Nc1ccc(N=C2C(=O)Nc3ccc(F)cc32)cc1)Nc1cccc(Cl)c1	473110899	XGTSOIKZBUGJCR-UHFFFAOYSA-N	408.820	5.196	30	1	HKEF	
C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OC(C)C	587439960	MXDVLPYEELKSBA-DVECYGJZSA-N	408.494	5.098	30	1	HKEF	
CCCCCCCCCCCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443201	PJRSPFCMYCBLRG-KCWPFWIISA-N	414.630	7.683	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587809784	BDOZHCCVZOHYFZ-UZUQRXQVSA-N	418.394	6.727	30	1	HKEF	
CCCC(=O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878419	CCIUQBYVDHODRM-UHFFFAOYSA-N	422.739	5.340	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccc(I)cc1Cl	587917718	RGRNYGZSRZUKCO-UHFFFAOYSA-N	417.073	5.201	30	1	HKEF	
N#CCCCCC[C@@]1(c2ccccc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963183318	BEIFEXGEZGTUIZ-URLMMPGGSA-N	419.572	6.527	30	1	HKEF	
CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@@H]2CC=C(C)[C@@H](O)CCC(C)=CCC1	2356508336	UTGBBPSEQPITLF-VWEIPLKFSA-N	402.575	5.186	30	1	HKEF	
CC(C)CC[C@@]1(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C	2356583106	JMXOLUGCTHVZRO-BXYNVXOPSA-N	414.630	5.760	30	1	HKEF	
CCCCCCCC[C@@H](O)c1ccc2ccc(C[C@@H](O)CCCC(=O)O)nc2c1	36189781	MVUFMRKDROQADZ-JTHBVZDNSA-N	401.547	5.177	30	1	HKEF	
C#C/C=C\CCCCCCCCCC/C=C\CCCCCCCCC[C@@H](O)/C=C\C#C	38900934	NTBHIGRIXXRCLB-SXXRKNQRSA-N	424.713	8.694	30	1	HKEF	
CCCCCCCCCCCCOc1cccc([C@]2(O)NC(=O)c3cnccc32)c1	64264489	WVOFXTMJBTXFSH-RUZDIDTESA-N	410.558	5.318	30	1	HKEF	
C=CCN1[C@H]2CC[C@@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2	100855447	ZBBYTOZMJTVBRI-OOSCYNTBSA-N	417.597	5.488	30	1	HKEF	
CC(C)CCC[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	152940060	YITVIWSRZUFONA-JLDNACQHSA-N	414.630	6.518	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2Cl)C[C@H](Cc2ccco2)N[C@@H]1Cc1ccco1	169314611	FIFOPJPKWGXLKO-UKZOBMNSSA-N	409.917	5.153	30	1	HKEF	
C=C(C)CCOC(=O)CCCCCCCCCCCCCCCCCCCCC	169622405	WUWPRSKUZSQABB-UHFFFAOYSA-N	408.711	9.318	30	1	HKEF	
C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	206510808	OQEPDPMGQCDEFJ-IOYZGJOASA-N	408.670	7.929	30	1	HKEF	
O=C(O)[C@H]1CCCN(CCC#Cc2ccc(N=Nc3cccc4ccccc34)cc2)C1	1857634462	RQGXCCZEKTTXDP-QFIPXVFZSA-N	411.505	5.793	30	1	HKEF	
CC1(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@]3(C)CC[C@H]5O[C@]543)[C@]2(C)CC[C@H]1O	2356500251	SIBWZRVZNDKTBP-AMSXGEHTSA-N	400.647	6.354	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C	2356611447	XJIWHEYJSIWXQF-JUFIIOIISA-N	410.730	9.819	30	1	HKEF	
C=C(C)[C@H]1C=C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12	2356680230	AEIPVOSDIYYPJI-STIYEXJSSA-N	424.713	7.801	30	1	HKEF	
C=C(C)[C@@](C)(O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356723784	TZBRTFZJHPIVQV-OJNHZQACSA-N	414.674	6.670	30	1	HKEF	
C=C(C)[C@@H]1C[C@H](c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638103	GYBUSKWANOPNPI-TZMCWYRMSA-N	410.466	5.168	30	1	HKEF	biogenic
CCCCCC[C@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	27563137	KIFOOZXIDKFEPQ-QMMKWZHESA-N	416.602	5.242	30	1	HKEF	
CCCCCCCCCCOc1cccc(OCC(=O)CSCCC(=O)O)c1	36144243	HFNBZMDVCUXPEL-UHFFFAOYSA-N	410.576	5.362	30	1	HKEF	
COc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4C(C)=O)c3)cnn2CC#N)c1	45284547	UGJGHZDSOSITDV-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
N#C[C@H](c1ccc(F)c(F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73406096	WRZYSHSBRDEBBY-GOSISDBHSA-N	421.834	5.032	30	1	HKEF	
C=C[C@H](C)[C@@H](CC)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	139374429	DPYKOZVWDOMMAH-GNXWJMGESA-N	412.702	7.801	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)NS(=O)(=O)NCCC	140095353	KEABIAAWDAYIRT-VAWYXSNFSA-N	402.645	5.385	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2c3ccccc3c3ccccc3c2[nH]1	587228344	OZBBPTKXZXMEOB-UHFFFAOYSA-N	401.554	6.279	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962645378	ZNECKSPYFBGHHU-ZJSXRUAMSA-N	403.651	7.322	30	1	HKEF	
CCSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2	1857599759	FEQIKLJBYKPUSY-UHFFFAOYSA-N	408.548	5.721	30	1	HKEF	
CC(=CC(=O)CC(C)C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C	2356443710	VZSIZUFIBLOATL-RAFYLQFKSA-N	414.630	5.459	30	1	HKEF	
C=C[C@](C)(C=C[C@@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CC[C@H](C)C(=C)C	2356684655	UJRFKENHJISTAF-CHQNGUEUSA-N	424.757	10.563	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356695599	NQUDYEUBQSNKOA-NVYNQOCWSA-N	414.630	5.891	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)cc1	28478205	UMGYKIBHEXYETI-FZSIALSZSA-N	402.450	5.244	30	1	HKEF	
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCCC1	45302309	AJHZCZCOZQYYDO-UHFFFAOYSA-N	411.505	5.082	30	1	HKEF	
C=C(C)CCC/C(C)=C1\CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C	255194177	ALSQTPXUYSDIIY-HIKRWHDBSA-N	424.713	8.233	30	1	HKEF	
C=C(C(C)C)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255228020	LRPPFRFFHFOJSL-MCNAGYGRSA-N	412.702	7.801	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cc(C(F)(F)F)ccc1F	299848163	SLQOHSWHPUANJA-JUYAQVABSA-N	407.407	5.038	30	1	HKEF	
Cc1cc2c(Br)ccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2o1	587003203	HJLLBGBXBHHBPN-UHFFFAOYSA-N	420.188	5.938	30	1	HKEF	
CCCCCCCCOc1cc2nc(-c3cncc(F)c3)[nH]c2cc1Br	587177323	VVWJMIXEKUYTKK-UHFFFAOYSA-N	420.326	6.266	30	1	HKEF	
CCCn1c(C)cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1C	587628715	XUPZPONRTKUIJX-UHFFFAOYSA-N	413.365	6.573	30	1	HKEF	
COC(=O)/C(C#Cc1cc(Cl)ccc1OC)=C/CCCCOCc1ccccc1	587898178	DPPIWYNAQFUQAT-RGVLZGJSSA-N	412.913	5.187	30	1	HKEF	
CC[C@@H](C)COc1cc([N+](=O)[O-])c(CC#Cc2cc(Cl)ccc2OC)cc1OC	587898852	SNZPRGDZCXXUDK-OAHLLOKOSA-N	417.889	5.285	30	1	HKEF	
CCOC(=O)[C@@H]1CCC[C@H]([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)C1	963197872	UHUCMNKKDSXZKR-AICRDVKUSA-N	402.538	5.220	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356345030	JUGXQEJPWDYOJV-URTQNTMPSA-N	400.647	6.568	30	1	HKEF	
CC(C)=CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356438755	RAICOBWSGUCLRY-OTDNOLJRSA-N	416.646	5.491	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCC=C(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C	2356520086	ZJVXDMICLAHVAH-WENKOVQDSA-N	410.730	10.007	30	1	HKEF	
C=C1CCC(=O)C=C1C=C[C@]1(O)CCC[C@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12	2356582164	CIYNDEHOHLAUJG-QCAWSEBKSA-N	414.630	5.913	30	1	HKEF	
C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cccc4[C@H]3CC[C@@]12C	2356765716	KBBDYZLRNLANGR-IGOUSVSBSA-N	420.593	5.744	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC[C@@H]4[C@H](CO)CC[C@]4(C)[C@H]3CC[C@@]21C	2356803631	XHGCPIJZKCGPSZ-HQIYQLPUSA-N	400.647	6.425	30	1	HKEF	
COc1ccc(C(=O)Nc2c(Cl)cc(C#N)cc2Cl)c2cc(C(C)=O)oc12	26254074	IPVSYDHNAKLEPK-UHFFFAOYSA-N	403.221	5.075	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(C)C)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27425846	ZGARJBGCNNCMBV-LXRYDRDBSA-N	408.582	5.440	30	1	HKEF	
CCN(CC)CCC[C@@H](C)Nc1c2ccc(N=[N+]=[N-])cc2nc2ccc(OC)cc12	33754098	OJZRYFDOXJOKNZ-MRXNPFEDSA-N	406.534	6.261	30	1	HKEF	investigational
Cl/C(=C\C=N\c1ccc(I)cc1)c1ccc2ccccc2c1	33917573	SCFCCICAEMTZNR-TZRLVWCCSA-N	417.677	6.427	30	1	HKEF	
O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO	43014180	WOXWAGCBPDSRPN-SDNWHVSQSA-N	407.473	5.348	30	1	HKEF	
COc1ccc2ccccc2c1/C=N/N=c1/cc(C)[nH]c2cc(C(F)(F)F)ccc12	45227452	VGJADZWVMMDJSF-UVHMKAGCSA-N	409.411	5.592	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)c(Cl)c1	49589422	HSLCQVVSVIVJHK-UHFFFAOYSA-N	424.069	8.410	30	1	HKEF	
CC[C@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2cc(C(C)=O)c(=O)oc12	64559564	NKXNNKNHQCTAOU-SEIPJRMCSA-N	408.881	6.059	30	1	HKEF	
O/N=C(/c1ccc(Oc2cccc3cccnc23)nc1)N1CC[C@H]2CCCC[C@@H]2C1	72182248	UCBJMSZTRLTBQO-GDMLMBGHSA-N	402.498	5.070	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)C[C@@H](O)CC(C)C)CC[C@@H]12	117451120	PFGAVEWICNHWDW-CQKDPTPJSA-N	416.646	5.705	30	1	HKEF	in-vitro
CC(C)[C@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621397	NTJZUWWTNLXHQE-PGAFLHSYSA-N	416.690	6.702	30	1	HKEF	
CCC1(CC)CC(=O)C([C@H]2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)C(=O)C1	169720942	NCHVISZHWGVMPS-QHCPKHFHSA-N	422.565	5.941	30	1	HKEF	
CC(C)[C@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	238730740	BWWLMEYILWXRES-WAILYRMSSA-N	424.713	8.089	30	1	HKEF	
N#Cc1cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2cc1C(F)(F)F	587063397	UPPQLKZUISJWMH-UHFFFAOYSA-N	411.814	6.365	30	1	HKEF	
FC(F)(F)Oc1cc(Br)cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12	587090811	YHWCOXIXQMRJIY-QMMMGPOBSA-N	415.490	5.147	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(C#Cc2ccccc2)c1	587604881	ZVMOYDFQDXSOAV-LSYYVWMOSA-N	418.448	5.495	30	1	HKEF	
CCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626170	QEWGWLODAGEEKC-UHFFFAOYSA-N	419.296	6.188	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)cccc1C(F)(F)F	587893074	SMKACXDVWIYHME-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	888075741	GMRQFYUYWCNGIN-DDCTZYOZSA-N	416.646	5.705	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccccc1)c1cc2cc(C#N)ccc2o1	963236890	GSMYOHWMCXIOAA-WTYVLRPYSA-N	406.529	6.253	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1sc(C)nc1C	1772586887	IGEPGIPIDANJHI-KEBDBYFISA-N	407.362	5.482	30	1	HKEF	
C=C(Cc1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1	1857603627	YYCBRMOICJLJDK-GKRYNVPLSA-N	400.606	7.371	30	1	HKEF	
COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3cccs3)c2)c(F)c1	1857647022	NCEVBLWUCNQZPW-RNVIBTMRSA-N	410.466	5.432	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H]1O[C@@H](OC(C)C)CC1=COC(C)=O	2356382706	LBFMZOQKZIKOQE-BBPVLXATSA-N	404.591	6.162	30	1	HKEF	
CCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1=C(O)C[C@@H](c2ccccc2)CC1=O	18280823	JTUXXVHIFQFGLN-ZNMPCZAUSA-N	414.549	6.219	30	1	HKEF	
C=C1CC[C@]2(C)[C@@H](C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21	39165409	RMVKVPUPISOTEM-HFYKSFLZSA-N	422.641	5.363	30	1	HKEF	
CCCCCCCCCCCCc1cc2cn([C@H]3CC[C@H](CO)O3)c(=O)nc2o1	43099838	SHQAZZDQGBNBSE-NHCUHLMSSA-N	404.551	5.123	30	1	HKEF	
C/C(=N\NC(=S)Nc1cccc(Cl)c1Cl)c1ccc(Br)cc1	49070353	QCTAPRZVQIYQNN-AWQFTUOYSA-N	417.159	5.467	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C[C@@H](O)/C=C/CCCCCCCC(=O)OC	85638092	KRZGFAXNBVEHQE-CQZHKHQISA-N	412.655	6.479	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]45C[C@]35CC[C@]12C)C(C)C	255193464	AIPIOTMFPXYEQS-SIJPYTOWSA-N	412.702	7.779	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H]3C[C@@]3(C)CC)[nH]c2cc1Br	586891575	RXVFYSLUMHKFAS-QVKFZJNVSA-N	407.396	6.968	30	1	HKEF	
C#CCOc1c(CC=C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587526664	ZCUZNGYWOKCXHZ-HSZRJFAPSA-N	402.490	5.021	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C#Cc1ccccc1)c1ccccc1	587604804	YTZMPQDMBNKPGZ-NAKRPHOHSA-N	418.448	5.301	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccnc(N)c2[nH]1	587965202	PQKDMONRMNMBDB-ZIIFMGCCSA-N	408.590	5.477	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(CCC)[C@@H](c1ccccc1)N2C	653735458	JUFKVGQVYYEUTE-VWLOTQADSA-N	423.601	6.106	30	1	HKEF	
O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1	1772597017	YRJOOGRDUOLOFH-AFUMVMLFSA-N	416.868	5.337	30	1	HKEF	
N#Cc1cccc(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)c1	1857749678	TXFBXFRILQIUEL-UHFFFAOYSA-N	411.608	6.208	30	1	HKEF	
CC(C)=N[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](N(C)C)C4(C)C)C=C3CC[C@@]12C	2356566814	VOCCEXYYFSFZJI-KKJYFERKSA-N	424.717	7.311	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H]1CO[C@H](COP(=O)(O)O)CO1	43504420	GHILRJKBIKBQTE-PMACEKPBSA-N	408.516	5.361	30	1	HKEF	
CCCCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3	49710138	GOYJYAUPYVFKTE-UHFFFAOYSA-N	404.510	5.847	30	1	HKEF	
CC(C)C1=C(Nc2ccc([N+](=O)[O-])cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C	101038625	XMRNNVHGLXAIFQ-UHFFFAOYSA-N	418.493	5.453	30	1	HKEF	
C[N+]1(Cc2ccccc2)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	101505001	ZSWGXUNSYOUQRE-OCYDXHLJSA-N	421.608	6.474	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1	103543857	BZPCDVMKUPVZIT-ZEZKVYLTSA-N	413.514	5.101	30	1	HKEF	
CC(C)c1nc2c(c3c1[C@@H](c1ccc(C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2	114344002	WPDCWTDYRLRJMO-NBGIEHNGSA-N	416.565	5.971	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCC	140220779	SBHLCGPAXZLOLX-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(c4cncc(C(F)F)c4)=CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	141044287	DCGVSYZCKBZIIT-HCHVXFTNSA-N	409.520	6.566	30	1	HKEF	
N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCCCCc3ccccc3)cc2)CC1	142133045	HQOLVKWGHWVWRE-UHFFFAOYSA-N	421.585	5.668	30	1	HKEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc12	169306997	NBWGAPGHCMWINS-LSCVHKIXSA-N	423.774	5.071	30	1	HKEF	
CCOC(=O)C1=C(C)N=C(C)[C@H](C#N)[C@@H]1c1cnccc1-c1ccc2ccccc2c1	169721752	VAAQJPYNGFKLMJ-WIOPSUGQSA-N	409.489	5.437	30	1	HKEF	
C=CC[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/C(C)=C/C=C(/C)N=C)OC)OC)OC	238737098	TWZMSGCRVQUAAE-IRWIXJHFSA-N	407.595	5.290	30	1	HKEF	
N#Cc1ccccc1SCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	586964818	LGSZNNYAORXJCZ-UHFFFAOYSA-N	401.335	5.764	30	1	HKEF	
N#Cc1c(-c2c[nH]c3cc(Cl)ccc23)[nH]c2c1c(Br)cc1n[nH]cc12	587622031	UWTXYXDOYQQTTM-UHFFFAOYSA-N	410.662	5.480	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587691529	CEKCCAAKGRSAJY-JEOXALJRSA-N	410.714	5.430	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587791469	JUYSDDDXMONHNF-RNODOKPDSA-N	420.322	5.175	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Cc1ccccc1	587879336	OMZDRKSJOGYCIR-UHFFFAOYSA-N	408.328	5.295	30	1	HKEF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)Cc1ccc(C#N)cc1	961773252	FJLFBCUPIHGERA-SANMLTNESA-N	417.553	5.167	30	1	HKEF	
Cc1c(F)ccc2c1[C@@](CCc1cccc(Cl)c1)(c1ccccc1C#N)NCC2	962149762	XTVYOVHPAXRZCT-RUZDIDTESA-N	404.916	5.681	30	1	HKEF	
C#CCOc1ccc(-c2cc(-c3ccccc3OCC#C)nc(-c3ccccc3)n2)cc1	1857595272	AAYRLSBHIQVGME-UHFFFAOYSA-N	416.480	5.502	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356575044	ZBDCBYOOVMXUHB-CMCBXUIQSA-N	424.625	6.650	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)C(=O)CC[C@@]34C)[C@H]12	2356611532	ZZTAMWAQHJYRNV-YWFGXQJOSA-N	422.697	8.153	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356799142	UBFNCXLIGOZQPE-JMEKJAJLSA-N	414.674	6.526	30	1	HKEF	
Cc1cc2c(cc1/C(=N\OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C	12404523	IRYDQALSBKMVMT-NFFVHWSESA-N	421.581	6.610	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)COCC(C)(C)O	38791584	CDKNGPIFQZZOMA-CMOHYRQESA-N	402.619	5.580	30	1	HKEF	
CCCC(=O)O/N=C(/C)N1N=C(C)C[C@H]1c1ccccc1OCc1ccc(F)cc1	40863909	USRVERJQULHNHR-UGHLTKRUSA-N	411.477	5.204	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C(CCc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	118933950	KASRJGUVAWHBSO-CVSNDOPFSA-N	403.566	5.449	30	1	HKEF	
O=C(OC[C@H]1CC#C/C=C/C#CCC1)c1cc2c3ccccc3c3ccccc3c2[nH]1	169337737	OPTMBWJYLZGWLC-ZGTHZTNPSA-N	403.481	5.994	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC	238750479	BXCKGCSPEZRDSF-TWJOJJKGSA-N	410.727	9.109	30	1	HKEF	
C/C=C(\CC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255211656	GATMSTNVKBBVAI-DVXWSMRCSA-N	406.654	7.993	30	1	HKEF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255223359	KPQRMNLCIZLEFE-LKWLCVQPSA-N	422.653	7.108	30	1	HKEF	
N#Cc1cc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2cc1C(F)(F)F	587049590	BURCCKQEVPBYBX-UHFFFAOYSA-N	422.193	6.687	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)cc2F)N1	587724546	IYEWYDXHCULIMI-XTZNXHDOSA-N	411.677	5.072	30	1	HKEF	
C#CCn1c(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587753463	IXTXLZSEFYDAFA-WHEQGISXSA-N	411.318	5.108	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12c1c(F)cccc1C[C@H]1CCCN12	963108989	UCOLNCKASVMGAS-MHLNXUHPSA-N	420.572	6.079	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356422709	SSLWARVWYFRUNX-QPTWJCHDSA-N	412.614	5.523	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCC=CCC[C@@H](OC)C(=O)O	2356503618	NUZIYSDDLKZLFH-AREMUKBSSA-N	422.694	8.630	30	1	HKEF	
C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356524361	BALNAVKTUKBYSD-WRRZKOBFSA-N	424.713	7.967	30	1	HKEF	
CCOc1ccc([C@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1	13802150	LDJQBGKZPSTYAP-FQEVSTJZSA-N	412.961	5.110	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	19313792	NORRXNPSICWPMC-IRUOAPDISA-N	421.924	6.105	30	1	HKEF	
CCCCCCCCC#CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	43362001	BBRZZCYVWKZJJY-UHFFFAOYSA-N	415.618	6.502	30	1	HKEF	
Cc1ccc(NC(=S)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1	73195630	YMJKKIUUJJOQIL-GIDUJCDVSA-N	406.938	6.353	30	1	HKEF	
O=C[C@@H](CCCCC[C@@H](C/C=C/CCC(=O)O)Cc1ccc(O)cc1)[C@@H]1C=CCC1	85489256	MQBWZOLUCQBWDP-JEAKWMNRSA-N	412.570	6.094	30	1	HKEF	biogenic,in-vitro
O=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	96095476	UWQBXHRRMZPENW-UHFFFAOYSA-N	410.683	8.632	30	1	HKEF	in-vitro
CCC1=C(O)c2c(oc(-c3ccc4c5c(cccc35)CC4)cc2=O)C(CC)(CC)C1=O	102814801	QHJZXZROUJGIQD-UHFFFAOYSA-N	414.501	5.878	30	1	HKEF	
C#CCC1(c2nc3cc(OCCCCC)c(Br)cc3[nH]2)CCCCC1	586877840	RRQBXZQAWQXRLB-UHFFFAOYSA-N	403.364	6.120	30	1	HKEF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587068593	BHRPXCXRNAQEBT-LPBMVBJOSA-N	417.727	6.156	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#Cc3ccccc3)cc2)N1	587822010	ZFACPOZXVGFOBI-GYCJOSAFSA-N	420.325	5.612	30	1	HKEF	
Cc1ccccc1N=C1Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)N1	1857549751	WDHGFEDCGIPOMB-HXUWFJFHSA-N	403.835	5.522	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CC#CC(C)C)C1	2356645339	MNAVEWBZPHNSNB-LQOXIJNNSA-N	424.669	7.183	30	1	HKEF	
CC(C)CC=C[C@H](CO)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356675294	PESIZHCXKUGULN-SBZRMUNJSA-N	414.630	5.316	30	1	HKEF	
CC(C)CCNC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@H]2C)C1=O	2356759714	PCPNXIVFZOIXJX-AGTLBBOYSA-N	413.602	5.659	30	1	HKEF	
OC1(C#Cc2c(-c3ccsc3)oc3ccc(N4CCOCC4)cc23)CCCCC1	12476696	PPPZIVLTUNOEQN-UHFFFAOYSA-N	407.535	5.045	30	3	HKEF	
CC(=O)c1ccccc1-c1ccc(-c2cnn(CC#N)c2-c2cc(C)cc(O)c2)cn1	45302097	HMLQQXLAZNOXRB-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2)[C@H]1n1ccnc1	66101548	QQERYPVYNLMURI-DKBQIXTISA-N	402.281	5.133	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C4CCCCC4)[C@@]2(C)[C@H]2[C@@H]1C2(C)C)CCC1(CCCC1)[C@@H]3CO	85545206	CAEPUEHTCHMZGE-KTACUXKOSA-N	422.697	7.701	30	1	HKEF	biogenic,in-vitro
N#Cc1cccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)c1	96168346	KIDAVRLPUJXEML-UHFFFAOYSA-N	403.445	5.309	30	1	HKEF	
CC(=O)[C@H](C#N)C(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12	100855569	ADYLHMBBHPJDCY-NRFANRHFSA-N	424.422	5.163	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@H](O)C[C@H](C)C(C)C	102195024	XSQPEDUIZLIJNM-WNDUGIHJSA-N	414.674	6.836	30	1	HKEF	
CN(C)CCC[C@]1(c2ccc(/C=C/c3ccccc3)cc2)OCc2cc(C#N)ccc21	103245830	HPXZDHZUDJVDKR-AXJYFYFYSA-N	408.545	5.844	30	1	HKEF	
COc1ccccc1[C@H]1C2=C(O)CCCC2=NC(C)=C1/C(O)=N/c1ccc(F)cc1F	103920456	HWIAETXJWFBWAN-JOCHJYFZSA-N	424.447	6.070	30	1	HKEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1	103995438	PPVCYQJSSABLPC-VZFXBBDVSA-N	417.596	5.513	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1	104097018	MTOVRBUCVNERFB-SUQOVUKSSA-N	411.523	5.805	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@H](OC(=O)[C@H](C)CC)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238737658	RZUKUOKYXWCZTL-CDHOYBGPSA-N	402.575	5.608	30	1	HKEF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	255223354	KPQRMNLCIZLEFE-CEHKVWRJSA-N	422.653	7.108	30	1	HKEF	
CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1	586983177	WUIZLTGFIXRANP-OAHLLOKOSA-N	416.750	6.223	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)([C@@H](C#N)c1ccccc1C)O2	587388020	ZAWFBEPRRYLDOY-HOFKKMOUSA-N	410.517	5.530	30	1	HKEF	
N#Cc1ccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)cc1	587586847	KFYWKVXOKCPXIU-OZXSUGGESA-N	420.424	5.029	30	1	HKEF	
Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C)n1Cc1ccccc1Cl	587637871	GBEDRJVDMQTPET-UHFFFAOYSA-N	403.869	5.525	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587809769	BDOZHCCVZOHYFZ-GAJHUEQPSA-N	418.394	6.727	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H]1O[C@H](OC(C)C)CC1=COC(C)=O	2356382705	LBFMZOQKZIKOQE-ACUMWEPGSA-N	404.591	6.162	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@](C)(O)O1	2356470378	YOBDLCSLLGWPFE-DPWZTMLVSA-N	402.575	5.685	30	1	HKEF	
CC1=C[C@](C)(C=CC=CC=CC=CC=C(C)[C@@H]2O[C@H](C)[C@](C)(O)C=C2C)[C@H](C)C1=O	2356626498	AWKOIWWVZPOTLM-GXGKBSNHSA-N	408.582	5.814	30	1	HKEF	
CCC(C)=CC[C@H](C)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)[C@H](C=O)C(C(C)=O)=CC[C@H]12	2356701053	SIEMXPANVZCAJE-LTCICHRXSA-N	402.575	5.457	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1	13557767	ZVUYUQANTKZJHA-SFFGGSCWSA-N	404.466	5.132	30	1	HKEF	
CCCCCCCCCCCCSC1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95591889	UOTPMQVYIOYTKE-UHFFFAOYSA-N	418.599	6.621	30	1	HKEF	
CCCCCCCn1c(-c2cc[n+](CCCCCCC)cc2)cc(=O)c2ccccc21	96932250	YGYYWBNKYYFRFJ-UHFFFAOYSA-N	419.633	6.897	30	1	HKEF	
CON=C(c1ccon1)c1ccccc1COc1cc(Cl)cc(Cl)c1Cl	472820247	LZLPQEQXUHERMD-UHFFFAOYSA-N	411.672	5.613	30	1	HKEF	
C/C=C/C=C/C=C/C[N@@+](C)(CCCCCCCCCCCCC)Cc1ccccc1	473087603	FXRZLPUNXWGMJS-ZZPYBFCVSA-N	410.710	8.633	30	1	HKEF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	587052044	VVWRWUJVZZCMQS-UHFFFAOYSA-N	406.795	5.368	30	1	HKEF	
Fc1c(Cl)cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1F	587093552	OSELOFFVIBNNQB-UHFFFAOYSA-N	400.656	6.199	30	1	HKEF	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)cc(Cl)c3[nH]1)[C@@H]1CC=C[C@@H]21	587271922	LISLRJTYVLKXKX-LPMFXHHGSA-N	405.845	5.131	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCCCC(=O)O)C1CC1	963197258	YYRKOYWSCZTEDE-XNMGPUDCSA-N	416.565	5.840	30	1	HKEF	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(F)cc3)C[C@@H]12	1857574665	UUYDXNQTNNGFPD-KLISCUKASA-N	406.497	5.659	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C	2356433838	WKVRSJMJFGOQJH-LSQMVHIFSA-N	419.609	5.610	30	1	HKEF	
COC(=O)CCC[C@H]1CC[C@@H](C#CC=CCCCCC=CC=CBr)O1	2356551791	SIGCVFNQCARPAM-UXHICEINSA-N	409.364	5.462	30	1	HKEF	
C=CCc1cc([N+](=O)[O-])cc2c1O[C@]1(C=C2)N(c2ccccc2)c2ccccc2C1(C)C	4421025	QDTRJXUHJWEZGQ-MHZLTWQESA-N	424.500	6.555	30	1	HKEF	
N#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1	13494217	KSNRMBXMKXZRBH-UHFFFAOYSA-N	410.561	5.967	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](O)CC(C)(C)O	13510711	JVBPQHSRTHJMLM-DJPTYJSASA-N	416.646	5.705	30	1	HKEF	endogenous,in-man
CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C#N)c1	13732385	VUGCAPQTINWIHC-UHFFFAOYSA-N	419.532	5.534	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)N1	43153578	VHTVISLJQSODQM-LADGPHEKSA-N	404.664	6.208	30	1	HKEF	
CCCCCCCCCCCCCCOC(=O)/C=C/c1cc(OC)c(O)c(OC)c1	66078482	XRBKXSWYJIFKPT-WUKNDPDISA-N	420.590	6.667	30	1	HKEF	
O/N=C(\NCc1ccncc1)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72102225	WJDOCWPEZVYSAR-UHFFFAOYSA-N	410.433	5.094	30	1	HKEF	
C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC	95914240	LRZOQHYSDDJBBC-UHFFFAOYSA-N	408.711	9.665	30	1	HKEF	biogenic,in-vitro
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2	104071275	SGQAKRLXMUGIGM-QWODIWHTSA-N	417.889	5.220	30	1	HKEF	
CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1C#N	114545670	REVXGMJBPXMJCS-MVIRSQBCSA-N	419.484	5.901	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)CC	255287771	ZTJFINKUHDHOSM-OJRBQCEJSA-N	410.686	7.721	30	1	HKEF	
CCOC(=O)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cc(F)ccc12	587634112	SPWMSUMUDINUOF-UHFFFAOYSA-N	419.296	6.188	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCc2ccccc2)c(C)c1	587902022	FQDORJZJVCCSPW-UHFFFAOYSA-N	405.881	5.806	30	1	HKEF	
COc1ccc(/C=C2\CC/C(=C\c3ccc(OC(=O)C(C)C)c(OC)c3)C2=O)cc1	1772575792	YVFAZUCFAJQFQY-IWGRKNQJSA-N	406.478	5.095	30	1	HKEF	
N#Cc1ccc2cc(-c3nc4n(n3)CCC[C@@H]4c3ccccc3C(F)(F)F)[nH]c2c1	1857572406	IRHFDODITIAWMC-MRXNPFEDSA-N	407.399	5.243	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]23O[C@]24CC(=O)C2=CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C	2356568561	DJVSRKXHTYPLOV-UNZVLVIVSA-N	424.625	6.073	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CCC5=C(C(=O)CCC5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2C1	2356766314	WBPZBQQWODTWOX-UWAYBXBSSA-N	424.713	8.521	30	1	HKEF	
CCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1	45496935	AOTSEXBIRWDMND-UHFFFAOYSA-N	416.872	5.518	30	1	HKEF	
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@](C)(OCCCC)NC1=O	49070430	GWCZUVDYXOILJA-VCBWZFGNSA-N	413.602	5.211	30	1	HKEF	
CC(C)(C)CC(C(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	68574840	ATDKWIOIXFUKGQ-UHFFFAOYSA-N	409.292	6.191	30	1	HKEF	biogenic
Cc1[nH]c(=O)c(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1CCCc1ccncc1	140178965	RBWHRCDZSIAIRC-UHFFFAOYSA-N	414.292	5.224	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169370142	LHFFYCSBQXAENY-BTJNQPAESA-N	413.646	6.221	30	1	HKEF	
CC(C)[C@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621262	ZPODYVOEXOEZAC-QWEZELOKSA-N	414.674	6.622	30	1	HKEF	
C/C(=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)C(C)C	238738140	RJXSEADMSNCOHI-HBUBBORUSA-N	410.686	8.009	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](COC(=O)/C(C)=C\C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238749215	HXFYEHBYHKANLS-GKELSJQISA-N	414.586	5.618	30	1	HKEF	
Cc1ccc2nc(Cl)c(/C=N/n3cc(-c4cccc5ccccc45)nc3N)cc2c1	299837377	QODBJFHNQVWZOG-UVHMKAGCSA-N	411.896	5.678	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(Br)cc2)cc1	587907290	JBOSZBTYZIMVJI-UHFFFAOYSA-N	413.698	6.303	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccccc2[nH]1	587958368	FOFCYDPQCUORRD-MDZDMXLPSA-N	410.690	9.313	30	1	HKEF	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccccc2Cl)cc1	653687988	IAHBPBIFBMNABI-CVKSISIWSA-N	401.897	6.052	30	1	HKEF	
CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CF)=C\C1	1772616095	SMBNKBVEAXWJJR-QYGPLFBNSA-N	418.549	5.349	30	1	HKEF	
C=C(C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)C(C)C	2356312915	MWHOVZWWDCJZFC-IUMWASOSSA-N	414.718	7.881	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)OC)[C@@H](OC(=O)C=C(C)C)CC[C@]4(C)[C@H]2CC[C@H]1C3	2356411819	ZYSFUPUEWMTDAO-NXRDBXBCSA-N	414.586	5.616	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356431289	KIWJAFCOUILVDK-AHUTXLFCSA-N	414.630	5.747	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2356533712	QGLZZXBNAZUHDF-MMNZSSGFSA-N	412.702	7.635	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	2356533714	QGLZZXBNAZUHDF-ZURBXLOISA-N	412.702	7.635	30	1	HKEF	
CO[C@@](C)(C=CCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)CCC=C(C)C	2356564278	XRHIGWQFMLXJDO-MUUNZHRXSA-N	424.625	7.172	30	1	HKEF	
CCC(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C	2356638643	MQOKIHKMLGKPIT-MPWFCOHESA-N	410.686	8.297	30	1	HKEF	
C=CCCC/C=C(/C)[C@@H](OCc1ccc(OC)cc1)[C@H](CC/C=C(\C)C(N)=O)OC	7992415	YWGOIDINQSMEMC-GZEVCPHVSA-N	415.574	5.110	30	1	HKEF	
Cc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3[nH]ccc3C2=O)cc1C	28817989	CWMNKKWKWMDZPI-UHFFFAOYSA-N	419.571	6.424	30	1	HKEF	
CCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	42764822	JXKISEVCRIEXLT-HXUWFJFHSA-N	414.498	5.032	30	1	HKEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3C(C)=O)c2)c1	45298770	ITNGQERICTUAFX-UHFFFAOYSA-N	422.488	5.322	30	1	HKEF	
Cc1cccc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	53296161	VTWINTWYKJSXEK-UHFFFAOYSA-N	404.382	5.527	30	1	HKEF	
C[C@@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccc(N)cc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	58634955	HIKKUMIMNQGLJW-OJHURRHCSA-N	409.595	5.790	30	1	HKEF	
Cc1cc(CCCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F	71318955	HUCAOUNSINXJDB-NRFANRHFSA-N	403.513	5.747	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1	71332002	XTXMTBWPTJUGRV-ZDUSSCGKSA-N	414.326	5.681	30	1	HKEF	in-vivo
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@H]2CCc3ccccc32)cc1C	72182717	ZHTWUKAXHJCXNI-NRFANRHFSA-N	419.550	5.626	30	1	HKEF	
CSc1sc(C)cc1[C@@H]1C2=C(O)CCCC2=NC(C)=C1/C(O)=N/c1ccccc1	103914907	AMGVCEUFDQGTJD-FQEVSTJZSA-N	424.591	6.875	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	257532927	RMKUNHROPPZENV-PKUGXFOZSA-N	408.626	6.718	30	1	HKEF	endogenous,in-man
Fc1cc(CCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc(F)c1F	587138292	FXEGPGRERAWFRE-UHFFFAOYSA-N	412.255	5.803	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545065	GJMMCKTXZJOYTJ-ITSWEJNFSA-N	405.837	5.073	30	1	HKEF	
C=C(C)COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587593986	JTRWWVJHDAKMRR-RDGATRHJSA-N	418.445	5.059	30	1	HKEF	
C/C=C1/[C@@H](n2cc(CCCC)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1772594366	XTWQQTAJTVNUKG-JXXWFFNZSA-N	421.629	6.250	30	1	HKEF	
C=CCC(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1	1772608113	JEKXKAYHJCXABC-NTCAYCPXSA-N	407.473	5.479	30	1	HKEF	
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1	1772631801	PZUCVHKVJAOZFX-RUCARUNLSA-N	403.404	5.089	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356521747	KPQRMNLCIZLEFE-JQJNJTHZSA-N	422.653	7.108	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1CC3)C(C)C	13375203	QRYJQLCJIPGQPY-JCJRINLMSA-N	409.658	7.342	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2cccnc2)co1	34803569	JIVKXULXTMWQMJ-KTKRTIGZSA-N	410.602	7.957	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[S@](=O)c1c(C)cccc1C	44323182	PSONLPHECXMDSJ-MUUNZHRXSA-N	406.720	8.673	30	1	HKEF	
CCCCC[C@@H](C)N/C(=N/c1cccc(Cl)c1Cl)Nc1ccc(C#N)cc1O	45231266	VSKPQGBWBRCMLM-CQSZACIVSA-N	419.356	6.229	30	1	HKEF	
N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	169721897	AFFUEBVCXCGXRD-MVERNJQCSA-N	418.496	5.985	30	1	HKEF	
CCN(CC)CCO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	299816721	NUFNKKADZZCMSV-HSEZWACWSA-N	416.650	5.415	30	1	HKEF	
C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCc4ccccc4)[C@@H]2CC[C@H]1C3	473131783	OZTQFTVGZCIRCV-XHMYXGOJSA-N	406.566	6.044	30	1	HKEF	
C[C@@H](c1nc2ccc(C#N)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	587199606	JQZHQFOAJSYPGJ-INIZCTEOSA-N	422.488	5.376	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587731702	JJTGRLXIEWSBSW-GTJPDFRWSA-N	411.274	5.343	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(NC(=O)c3ccccc3)sc2n1	587920850	NSQRCCIRURYUKN-UHFFFAOYSA-N	419.893	5.005	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cnncc2[nH]1	587961394	SSSRHXXKUXUXOO-MDZDMXLPSA-N	412.666	8.103	30	1	HKEF	
COc1cc(C(=O)c2c(C#Cc3ccccc3)sc(C)c2C)cc(OC)c1OC	1772577927	STUFSFPUEGOUFP-UHFFFAOYSA-N	406.503	5.022	30	1	HKEF	
CC(=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)C(C)C	2356421695	RJXSEADMSNCOHI-OCXKASJTSA-N	410.686	8.009	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5CC[C@](CCCO)(CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356439738	BLFZCMUOXCMILN-RJWRLTNQSA-N	423.685	6.859	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](O)CCCC(C)(C)O	2356579036	OWABKLJLXHICIK-SPIJCBKXSA-N	402.619	5.459	30	1	HKEF	
CC1=C[C@](C)(C=CC=CC=CC=CC=C(C)[C@@H]2O[C@H](C)[C@@](C)(O)C=C2C)[C@H](C)C1=O	2356626500	AWKOIWWVZPOTLM-PBWOLCSJSA-N	408.582	5.814	30	1	HKEF	
CCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@H](CCCCCCCCC)O[C@H]12	2356721487	GFTJDZSXIJIXDB-OYRHQHFDSA-N	408.623	7.209	30	1	HKEF	
CCCCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@H](CO)Cc1ccc(O)cc1	2356807300	WFNJGQLTDMBMCF-REWPJTCUSA-N	401.591	5.301	30	1	HKEF	
Cc1ccc(Cn2c(O)c(/N=N\C(S)=N\c3ccccc3F)c3ccccc32)cc1	13520676	LUWLFIASKWSSBI-RQZHXJHFSA-N	418.497	6.544	30	1	HKEF	
N#Cc1c(-c2ccccc2)c(NCCc2ccc(Cl)cc2)n2c(Cl)cccc12	36185183	NBFNJEOWTCMUDV-UHFFFAOYSA-N	406.316	6.439	30	1	HKEF	
Cc1ccc(CS/C(=C/c2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1	64475120	ASNZKBBBAUBCJI-BUVRLJJBSA-N	406.978	7.422	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169345596	POYSCMLGQBFZGD-ZLXVPWFESA-N	416.602	5.508	30	1	HKEF	
N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccc3ccccc23)c1	169718038	WZABXIPGKNSWFX-WIOPSUGQSA-N	423.541	5.880	30	1	HKEF	
C=CC[C@@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc12	195520917	JRAZHHOUMDIHEG-ZCYQVOJMSA-N	405.542	5.346	30	1	HKEF	
C/C=C(/C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1OC)C=CC(C)(C)O2	204956976	IGOQXOXLHZFPHW-UUASQNMZSA-N	416.473	5.802	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccccc1	215632654	GMTITKIQLISNED-HSZRJFAPSA-N	404.620	5.993	30	1	HKEF	
C=CCc1c(-c2cccc(C(F)(F)F)c2)nc2cccc3c2c1-c1ccccc1C3=O	587102554	AIDISSHZVJTSNM-UHFFFAOYSA-N	415.414	6.861	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587694398	LLYNSWRWMVSEEL-WYRIXSBYSA-N	410.714	5.430	30	1	HKEF	
CCc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2c1	587965421	SJPMEFHDBYMQOI-WXDYVNPGSA-N	420.641	7.062	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@@](C[C@H](C#N)c1ccccc1)(c1ccccc1)NCC3	963054383	IJCHTMDBJSLQBL-QDPGVEIFSA-N	419.528	5.330	30	1	HKEF	
C=C[C@](C)(C=C[C@@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CC[C@@H](C)C(=C)C	2356684659	UJRFKENHJISTAF-YPKYBTACSA-N	424.757	10.563	30	1	HKEF	
C=C(C(C)C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356736746	LRPPFRFFHFOJSL-IPTWXLLCSA-N	412.702	7.801	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O	2356799912	PKYJPPOQFRPJQK-MLUDLQFISA-N	410.686	7.721	30	1	HKEF	
Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccccc1)c1ccccc1Cl	17188670	FQFRJVBDORJDDS-IYTOZPSBSA-N	401.857	5.352	30	1	HKEF	
Cc1cc(C)cc(CN/C(=N\O)c2ccc(Oc3cc(C)cc(C(C)C)c3)nc2)c1	72140810	LSUQHLROSNGFEK-UHFFFAOYSA-N	403.526	5.848	30	1	HKEF	
CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O	238756630	IULLONOWHWWBGW-IVUZLITQSA-N	408.626	7.937	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ncccc3C#N)cc1)CC2=O	587490498	XLDMSNJBJPSQCF-QFIPXVFZSA-N	400.434	5.110	30	1	HKEF	
N#CC[C@@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567533	DFOMKVXEGUEIPJ-BVAGGSTKSA-N	411.457	5.042	30	1	HKEF	
CC(C)(C)c1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F	587629867	LSMRZVHRRUDTIJ-UHFFFAOYSA-N	421.715	6.274	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=CC(=O)C(c3ccc(C(C)(C)C)cc3)=C2)N1	962956879	YZVGLOICSFPCRK-NGOKVRLYSA-N	410.561	5.808	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@@]21C)C(C)C	1857540458	NMVQMQPYIXUDDH-FTLVODPJSA-N	400.647	6.280	30	1	HKEF	
CCCCCCC=CCCCC[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O	2356304459	JUYQJHAZODLQQW-JWQCQUIFSA-N	401.635	6.762	30	1	HKEF	
Cc1cc(C)c(C2(C)CC(C(=NNC(N)=S)c3cc4ccccc4o3)C2)c(C)c1	2356310660	BAXRJHCWTRFYQW-UHFFFAOYSA-N	405.567	5.263	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C	2356331307	YTEACZLCAYGMIB-QLERKZDCSA-N	424.757	9.444	30	1	HKEF	
CC(=O)C=CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(O)CCC[C@@]45C[C@]35CC[C@]12C	2356476794	PSBXVADAAHBKOP-KGGPUOPNSA-N	412.658	6.712	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C=C(C)C	2356610730	WDKAHRJFGRACDV-OIULPLSMSA-N	414.586	5.616	30	1	HKEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc4ccccc4c32)C(=O)C1	4713237	WLGTUZWSMZOTRK-VWLOTQADSA-N	416.517	5.533	30	3	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27419324	JIWWLRVXSNPYSO-GIBUYDJXSA-N	406.566	5.194	30	1	HKEF	
O=C(/C=C/c1ccccc1Br)c1ccc(OCc2ccccc2)cc1O	28713585	QVUDWLNYEDXAFA-JLHYYAGUSA-N	409.279	5.630	30	1	HKEF	
CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)OC1CCCC1	84689629	WDJWRKZURHNSCY-UHFFFAOYSA-N	403.629	6.628	30	1	HKEF	
CC(C)(C)OC(=O)/N=C1\N[C@@H](c2ccccc2)C[C@H]2CC[C@H](CCc3ccccc3)N12	103262135	NBSARAGVUQAAQF-YTFSRNRJSA-N	419.569	5.478	30	1	HKEF	
CCCCCCCCCCCCCCC[C@]1(O)CC(=O)c2c(O)cc(O)cc2O1	207153052	BXVKGAYNRHTEHG-XMMPIXPASA-N	406.563	6.233	30	1	HKEF	
O=C(O)/C(Cc1ccc(F)cc1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	299840543	XYUINEQVOGRSLV-HZHRSRAPSA-N	424.284	5.351	30	1	HKEF	
N#Cc1cc2nc(-c3cc(Br)c(F)cc3F)[nH]c2cc1C(F)(F)F	587138144	XLNFVZDGWSVJKR-UHFFFAOYSA-N	402.120	5.161	30	1	HKEF	
C[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)CC5	587215594	JXXPWODHZIEGLI-WVNJMFDXSA-N	423.556	5.034	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587796275	SSYGMDYVXKZKHW-XCLFUZPHSA-N	420.322	5.175	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(Cl)cc(N)c(Br)c1Cl	587899478	FDQJQKOKVADXEH-UHFFFAOYSA-N	405.506	5.400	30	1	HKEF	
N#Cc1ccccc1[C@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@@H]2CCCN21	963116879	XXNHFRHSVJSNOQ-YADARESESA-N	403.888	5.058	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-c2cccc(F)c2)nc1	963198844	WWSFBEQDQBZYOZ-IZLXSDGUSA-N	419.503	6.100	30	1	HKEF	
Cc1ccccc1N=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1	1857549750	WDHGFEDCGIPOMB-FQEVSTJZSA-N	403.835	5.522	30	1	HKEF	
O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(N=Nc3cccc4ccccc34)cc2)C1	1857634461	RQGXCCZEKTTXDP-JOCHJYFZSA-N	411.505	5.793	30	1	HKEF	
C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C	2356356886	NVJJHEZLHOXYFY-NDWCRKLASA-N	408.670	7.310	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356500695	ZQGUFZGRZKDSPC-IWQORSEPSA-N	408.670	7.641	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)C(C)=CC)[C@]4(C)[C@@H]2CC[C@H]1C3	2356593397	IYEOWBBDFMNDHZ-GSYFYMCZSA-N	400.559	5.528	30	1	HKEF	
COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccccc2C)C=CC3=O)c1CO	2356786484	ATLMVUROXWDRLK-UHFFFAOYSA-N	409.485	5.625	30	1	HKEF	
N#Cc1ccc(OCCCN2CCC([C@@](O)(C3=CCCC3)c3ccccc3)CC2)cc1	198363222	DMGBIEKVIWYVOE-MHZLTWQESA-N	416.565	5.037	30	3	HKEF	
CCC[C@@]1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2C)=C(O)O1	28472905	IVYRILHVXSQTAG-AREMUKBSSA-N	418.558	6.738	30	1	HKEF	
COCCOc1ccc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2c1	29123987	ZTJQAMXVMUEKRE-UHFFFAOYSA-N	418.280	5.191	30	1	HKEF	
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O	66105010	CFYFEWJALFHPBL-SNAWJCMRSA-N	416.054	5.056	30	1	HKEF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(N)cc2)cc1	71418572	SJIYBWKPKPLJJE-JMAUVIMASA-N	415.489	5.361	30	1	HKEF	
Cc1ccc(/C(=N/O)N(C)C2CCCCC2)c(Oc2cc(Cl)ccc2Cl)n1	72102279	AKQMWBSBMOTNHR-CLCOLTQESA-N	408.329	5.889	30	1	HKEF	
Cc1ccc(/C(=N/O)N2Cc3ccccc3C2)c(Oc2cc(Cl)ccc2Cl)n1	72179871	PVCQEJFTSFNDEW-QQTULTPQSA-N	414.292	5.641	30	1	HKEF	
CCCCCCCCCCCCCCCCC(C)(C)CCC(=O)CCCCCC	85643996	GHTHZQKNYVENLS-UHFFFAOYSA-N	408.755	10.204	30	1	HKEF	
CC(C)C1=CC2=CC=C3C(C)(C)[C@H](OC(=O)c4ccccc4)CC[C@]3(C)C2=C(O)C1=O	85967818	KCFFKDXTABUTPF-ZBLYBZFDSA-N	418.533	5.882	30	1	HKEF	biogenic,in-vitro
CCCCCC/C=C/CCCCCCC/C=C/CCCCCCc1cc[nH]c1C=O	86001417	LYMHOPPYQNJOQQ-GJPWHTOCSA-N	413.690	9.134	30	1	HKEF	
O=C1CCCCCCCCCC[C@]2(CCCN1)N=N/C(=N/Cc1ccccc1)S2	103215489	AXEPDWCUTPUIJF-IDSLFWRKSA-N	414.619	6.249	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C	238731250	BVYCAPFVTXXBQK-ZGJPFSSRSA-N	422.697	8.009	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	261521506	OGZFTYMLHGZVCH-GJQHYQARSA-N	416.646	5.683	30	1	HKEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@]2(C)CCC(=O)C=C2CC3)c1	587366221	KDDCRCGCTKEJNJ-MHZLTWQESA-N	409.485	6.150	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)c1	587587801	OHTGGEXTRCPXHA-JYFHCDHNSA-N	420.424	5.029	30	1	HKEF	
C#CCn1c(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587753461	IXTXLZSEFYDAFA-DMZKTXOQSA-N	411.318	5.108	30	1	HKEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C#N)c(Br)c1	587860750	BENAJSIDXGXNAW-UHFFFAOYSA-N	422.204	5.201	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc2nccc(Cl)c2c1	963199358	YCEJHRCCASGUMF-UIOOFZCWSA-N	409.920	6.101	30	1	HKEF	
Clc1ccc(-c2nnc(/N=C/c3ccc(OCc4ccccc4)cc3)s2)cc1	1857561244	HVGLBTSMSMITMC-ZVHZXABRSA-N	405.910	6.188	30	1	HKEF	
CCCCCCCCC[C@@H](C)[C@@H]1OCc2c(/C=C/C(C)=O)nc(C)c(O)c2CO1	1857655367	AXNZJCUMZUESBY-ONMUJHIGSA-N	403.563	5.848	30	1	HKEF	
CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=C(SC(C)=O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356317910	AJPSTLTYGUDWEO-OTUFFGTISA-N	418.599	5.448	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)O	2356505684	LRIRPGLVJGPHCK-UHFFFAOYSA-N	422.738	10.010	30	1	HKEF	
CCCCCCCCC=CCCCCCCCC(=O)OCC=Cc1ccc(O)cc1	2356550060	KOGAYLRKEMJALJ-UHFFFAOYSA-N	414.630	7.986	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)CC(C)(C)O	2356599009	JVBPQHSRTHJMLM-UNAKZXTFSA-N	416.646	5.705	30	1	HKEF	
C/C=C(\C)CC/C=C(\C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O	14686371	FJJLEZNYBRUPKT-VMXGVUMBSA-N	408.494	5.123	30	1	HKEF	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCC[S@@](=O)c1ncc(-c2cocn2)o1	34803597	GLGWQEXJJAHJOQ-FGCCJYTBSA-N	420.619	7.085	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](CO[P@@](=O)(O)OC)NC(C)=O	36175928	IJWIMGJKPOBLKO-OAQYLSRUSA-N	421.559	6.126	30	1	HKEF	
C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	40861114	HAIUXFZPIWZWTP-MCHJAHIKSA-N	416.646	5.491	30	1	HKEF	
O=C(/C=C/c1ccc(SCCCCCCN2CCCCC2)cc1)c1ccccc1	40918397	WVBNSCRAULUNIP-OBGWFSINSA-N	407.623	6.721	30	1	HKEF	
N=c1[nH]c2ccccc2n1[C@@H]1S/C(=N\Cc2ccccc2)c2ccsc2S1	473244672	PHZOXBONAJOQSG-KTXUMSRNSA-N	408.577	5.452	30	1	HKEF	
N#Cc1cc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1C#N	587070167	SPHXQIQETTZJGO-XMHGGMMESA-N	408.892	6.133	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc2c1	587192896	IZKYIAIQBCPSII-UHFFFAOYSA-N	417.310	5.404	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)c1c(Cl)cccc1Cl)CC2=O	587461647	RXVCWOGGXNPUDT-LHSJRXKWSA-N	404.293	5.683	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C(F)(F)F)ccc1F	587864433	GYODMEKUPGIEFK-UHFFFAOYSA-N	418.312	6.115	30	1	HKEF	
COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(Br)c3)C2=O)ccc1O	653767934	WNMMPDOFQNUGJA-KAVGSWPWSA-N	415.283	5.089	30	1	HKEF	
CCCCCCCCC=CCCCCCC[C@@H]1CC1=CCCC=CCCCC(=O)O	2356383477	NYLCCWPYCRTXEF-AREMUKBSSA-N	416.690	9.171	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356581408	VQIMWWKEEWJICR-AZVDBUFISA-N	414.674	6.526	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1	2356631355	ZISDTRGMDDVTKY-UHFFFAOYSA-N	418.618	7.439	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1ncn(-c3ccc(F)cc3)c1N2	5503619	YXHIWUDDHCFYPI-QYGAUKOWSA-N	419.544	5.470	30	1	HKEF	
Cc1n(Cc2cc3ccccc3o2)cc[n+]1[C@H](C(=O)c1ccccc1)c1ccccc1	96930228	ZPSHNDWBZPXVMH-SANMLTNESA-N	407.493	5.351	30	1	HKEF	
N#CC[C@]1(c2ccc3ncccc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350799	YDBZDJJSGDXBFE-AOYPEHQESA-N	424.431	5.248	30	1	HKEF	
CCCCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587811728	GTBZLRJZLIPISU-HTAPYJJXSA-N	412.431	7.259	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(COc2cc(C=O)ccc2OC)c1	587904123	CAVFYKRFGJJGDH-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
CC(=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)C(C)C	2356421696	RJXSEADMSNCOHI-WFCVGYBNSA-N	410.686	8.009	30	1	HKEF	
CC(C)[C@@H](C)CC[C@@H](C)[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356474959	KWNYTPSKDBPUHA-NFTLCGDDSA-N	412.658	6.734	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C	2356529435	HIDTXJNTPPZHEX-XCFIRPTDSA-N	424.713	8.853	30	1	HKEF	
O=C1C=C(c2cccc3c2Oc2ccccc2S3)C[C@@H](c2ccc3c(c2)OCO3)C1	61924445	BPWIZAIHBHSGNU-MRXNPFEDSA-N	414.482	6.202	30	3	HKEF	
CCCCCC[C@H](C)O/C(O)=N/S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C	13747536	MQUTYJCAQZHNQY-KRWDZBQOSA-N	413.580	5.847	30	1	HKEF	
C=C1CC/C=C(\C)CC[C@@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	15199878	TVJNNVZCBNICJU-IVBZPUAXSA-N	402.531	5.387	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](CNCC(=O)O)NC(=O)OC(C)(C)C	43871847	SSGWELTUDYENLU-FQEVSTJZSA-N	414.631	5.645	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C\CCC/C=C\OC[C@@H](O)CO	85642014	UZMCKFMTMPGUBS-MOZDSBLHSA-N	424.710	7.858	30	1	HKEF	
C=C1CC(=C)[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CCCC(C)(C)O	148520398	AZNYOYSCSXVRJD-HMEXIFNWSA-N	412.658	6.900	30	1	HKEF	
N#CCC[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328911	KSIGFARJIIEIBL-UPVQGACJSA-N	421.855	5.743	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)([C@H](C#N)c1ccccc1C)O2	587388021	ZAWFBEPRRYLDOY-KCWPFWIISA-N	410.517	5.530	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587591609	DCANJWFQRPBHSQ-SQHAQQRYSA-N	422.436	5.260	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587789314	CAQAMISJDYQNEK-QKFKETGDSA-N	424.313	5.377	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)cc(F)c2[nH]1	587962578	GHPXSJKMMJXRJT-IMFOHGGOSA-N	424.604	6.947	30	1	HKEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(OC)cc12	653803651	DVNBDXQSZYGJPC-SJRZMVRYSA-N	414.549	5.398	30	1	HKEF	
CCCCCCCCCCCC[C@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962729064	GJUVNJYAUJFNAV-GMAHTHKFSA-N	411.552	6.859	30	1	HKEF	
COc1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc2ccccc12	963201994	HFOQWBQCRXLLSB-XCZPVHLTSA-N	404.513	6.061	30	1	HKEF	
C=CCn1cc([C@H](c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1	1857599272	QPKHNVKVKJZQJG-QHCPKHFHSA-N	408.332	6.482	30	1	HKEF	
N#CCc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1	1857637140	UVECBHLOBBTYLL-UHFFFAOYSA-N	420.516	5.719	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c(C(=O)C=Cc3cc(O)ccc3O)c2O)O1	2356483115	XCEZBQHYBPOJIV-VWLOTQADSA-N	422.477	5.316	30	1	HKEF	
COC(=O)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356569215	SPYDBHQUKUZVQJ-QMRGCXQPSA-N	410.598	5.912	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C(C)C	2356632627	FETRPHZWIWWTGP-HSNYQIIUSA-N	424.669	7.044	30	1	HKEF	
C[C@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356664837	KCQPCCFLWJWOMT-RVYPIJTQSA-N	414.630	5.699	30	1	HKEF	
COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccccc2)o1	66263327	SRISGDSAKDOBSG-WYMLVPIESA-N	412.445	5.220	30	1	HKEF	
O=C(Nc1ccccc1C(F)(F)F)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574939	ALAUVRVNLPUCRF-UHFFFAOYSA-N	422.169	5.253	30	1	HKEF	biogenic
C=C1[C@@H](O)CC[C@]2(C)C3=CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)CC[C@H](CC)C(C)C)C3=CC[C@@H]12	71295392	GCDLGQKWZFXBSJ-RWSIXSPXSA-N	422.697	8.031	30	1	HKEF	
C=CCc1ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c1	86038012	QZCTXVLQHKKTGL-UHFFFAOYSA-N	402.619	7.810	30	1	HKEF	endogenous,in-man
CCCCCCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100939018	KSVLXAYMRSHUEY-DHZYPUSCSA-N	414.586	5.451	30	1	HKEF	
CCCCCCCCN(CCCCCCCC)C[C@@H](O)c1ccnc2ccccc12	105046377	FXCKXARNAYKHGA-HHHXNRCGSA-N	412.662	7.291	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257494633	NNEBJNXJUCSQKC-PHPAUWPASA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
Fc1c(Br)ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12	586909166	FMOCICJEIAYBGL-GOSISDBHSA-N	423.326	5.114	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1	587120468	KIZJZIROUMMCLI-UHFFFAOYSA-N	406.183	5.149	30	1	HKEF	
C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587510665	WZQKQYIGIUTGGZ-QHCPKHFHSA-N	400.440	6.411	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(Cl)c1Cl	587892193	MQHWEMKLSRPXMR-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCOc1cc(O)c(Cl)cc12	963194761	UEUYBJKDECSWIG-RDGATRHJSA-N	416.908	5.195	30	1	HKEF	
C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Br)cc2)=C1O	1857558785	CFZCXAQCNBNYJY-FBRRREGBSA-N	407.373	6.138	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@H]1C=CN(Cc3cccc(C)c3)C=C1C(C)=O)C2=O	1857745427	NIOXAGMXVCHNDQ-DHIUTWEWSA-N	415.533	5.257	30	1	HKEF	
C[C@@H]1[C@@H]2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)CCC[C@]54C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C	2356287664	NEJZXMULGPWWNN-DKSCFURESA-N	424.713	8.233	30	1	HKEF	
CC[C@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1	13523454	LQJGIUPYFFXRBB-VWLOTQADSA-N	400.526	5.017	30	1	HKEF	
N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)c(Cl)c1)CCCC3	28948864	ZCZSHBHSZOKJMX-UHFFFAOYSA-N	422.362	5.248	30	1	HKEF	
C=C1CCC[C@H]2[C@@](C)(C/C=C3/C[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@H](C)CC[C@@]12C	29393785	DQENVRIDXFEYAZ-WXLSESILSA-N	404.547	5.300	30	1	HKEF	
COC(=O)/C(=C\c1c(-c2ccc(C#N)cc2)sc2ccccc12)NCc1ccccc1	45386555	LWGDNCFQFCHINT-HZHRSRAPSA-N	424.525	5.744	30	1	HKEF	
O=C(Nc1cccc2ccccc12)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573582	DLWRLCIGWPPMLH-UHFFFAOYSA-N	404.232	5.387	30	1	HKEF	biogenic
Cc1n([C@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(O)cc1	96915325	OPUANJDEGXKKEB-QGZVFWFLSA-O	411.481	5.181	30	1	HKEF	
Fc1ccc(/C=N/[C@@H]2Oc3ccccc3C[C@H]2c2noc(-c3ccc(F)cc3)n2)cc1	103190032	AEGBMIZLLCDHND-IIZDASRFSA-N	417.415	5.179	30	1	HKEF	
N#Cc1cncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1	587587202	MSOHWNXVKBSBQW-BVAGGSTKSA-N	420.424	5.029	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC#N)(c2ccc(Cl)cc2)N1	587695670	CGNSNFOLBHSPFS-BUXKBTBVSA-N	407.714	5.323	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(F)c1Cl	587891588	BFFPTGLCPOHIOY-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
C[C@@]1(CCc2c(F)cccc2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963194923	URVYQSTWJAZUQE-IZZNHLLZSA-N	402.488	5.936	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356652524	GQXHQDCLIABAJK-AYOZLOMISA-N	406.610	6.638	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356786675	SHVHRNDHUVXXIF-LZCXECNNSA-N	423.649	5.798	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C2=NCCCO2)cc1	43705721	QKNOXGTYPUICSP-UHFFFAOYSA-N	400.651	7.747	30	1	HKEF	
N#Cc1ccc(N/C(=N\c2ccc(-c3ccccc3)cc2)NCc2cccnc2)c(O)c1	45193779	MYKWDQJNUDKGNP-UHFFFAOYSA-N	419.488	5.215	30	1	HKEF	
C=C(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	66079514	SPMYJZJNYRWSFW-PCPHFRKSSA-N	422.697	8.319	30	1	HKEF	
C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1	71316625	CFPHIRRIYKAHDV-KRWDZBQOSA-N	421.802	5.123	30	1	HKEF	
C[C@H](CCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	96928068	BXJROWRVWRGIAK-FIJMLPHRSA-N	400.603	6.416	30	1	HKEF	
CCCC/C=C\CCCCCCCCCCC[C@H]1C[C@@H](O)C2=C(CCCC2=O)O1	238784451	ZKQDSWOXVBOFMZ-VBPSOFEBSA-N	404.635	7.181	30	1	HKEF	
C=CC(=C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	238785600	HVNMFMZGDPZXND-AFKZLOFLSA-N	408.714	10.381	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O	255206320	DKQZQDPIMDUDSP-VKAJVSLQSA-N	408.626	6.574	30	1	HKEF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	261496908	LFFHZNXDGBQZCO-MUIVUVJUSA-N	416.646	5.539	30	1	HKEF	endogenous,in-man
N#Cc1cc(Cl)c2[nH]c(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)nc2c1	587068322	QJMCPSNBHUVWQQ-UHFFFAOYSA-N	420.259	5.854	30	1	HKEF	
C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc(O)c(CCC)c2O1	587464381	PFNLIYSIXDNWBP-QFIPXVFZSA-N	404.428	6.190	30	1	HKEF	
CCCCOc1c(Br)cc(C)cc1C#Cc1cc(Cl)ccc1OC	587900915	WIFUUCCUNFELMZ-UHFFFAOYSA-N	407.735	5.998	30	1	HKEF	
COc1ccc([C@]2(CCCCC#N)c3cccc(Br)c3CCN2C)cc1	963271570	WIRDKENXHDBKPN-JOCHJYFZSA-N	413.359	5.273	30	1	HKEF	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)C=CC=C(C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C	2356340119	HRBJWKYIBBNOQT-JFGYVGILSA-N	422.606	5.392	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H]1O[C@H](OC(C)=O)CC1=COC(C)=O	2356524638	MCRLOMDGPSFWII-CFKFVRPNSA-N	404.547	5.300	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=C(O)C=Cc1ccccc1	2356526640	FHECBCWIVGBBEG-UHFFFAOYSA-N	406.522	5.893	30	1	HKEF	
C=C1OC(=O)[C@H](CCCCCCCCCCCCCc2ccc3c(c2)OCO3)C1=O	2356830399	JHSXWSQBLJBTAR-OAQYLSRUSA-N	414.542	5.895	30	1	HKEF	
C[C@@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1ccon1	12339901	HLHOLNINVDTNAJ-INIZCTEOSA-N	403.463	5.568	30	1	HKEF	
CC(C)[C@](C#N)(CCCN1CCN(CCCc2ccccc2)CC1)c1ccccc1	22927230	FZKDPASSLFFKGT-HHHXNRCGSA-N	403.614	5.135	30	1	HKEF	
C=C(CCCCCCCCCC)CCCCCNc1ccc(C(=O)OCC)cc1	43598511	DADBGMTXPONDAA-UHFFFAOYSA-N	401.635	7.923	30	1	HKEF	
CCCC[C@@]12Cc3c(ccc4ccccc34)[C@@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O	66166881	RHQFOKAZXDDBGQ-XNMGPUDCSA-N	410.469	5.704	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC1=C(O)O/C(=C\CO)C1=O	101478115	RMMBPYFHEQLVKT-UZYVYHOESA-N	410.595	6.467	30	1	HKEF	
O=C(O)/C(Cc1ccccc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	141643728	KKDVWXLTHFPURR-JCMHNJIXSA-N	406.294	5.212	30	1	HKEF	
CCCCCCCOc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587525878	VVHSEPHFLLDSCV-HHHXNRCGSA-N	406.566	6.795	30	1	HKEF	
CCOC(=O)CCc1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626544	XABRORPQRFXVNK-UHFFFAOYSA-N	421.259	5.720	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)ccc1OCc1ccccc1	587900544	ORQLWDDLJKTTAF-UHFFFAOYSA-N	404.937	6.625	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccccc2/C=C/C(=O)O)c(F)c1	587916680	RYCUBBGTLAYDLL-UKTHLTGXSA-N	422.839	5.778	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccc(F)cc1)N2C	653742674	OBQDVIVZFXUYBQ-HSZRJFAPSA-N	413.537	5.465	30	1	HKEF	
Cc1c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cnn1-c1ccc(F)cc1	963198946	XDXVTDVGAZRYDA-KAYWLYCHSA-N	422.507	5.532	30	1	HKEF	
COc1cc(Nc2ncccc2/N=C/c2nc3ccccc3s2)cc(OC)c1OC	1772604910	MNSLIRHNIWXKGP-ZMOGYAJESA-N	420.494	5.211	30	1	HKEF	
C=C(c1ccccc1F)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1	1857612395	ATVZSCKUYRFCTH-YIOBJHAYSA-N	404.569	7.424	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCC(=O)C(C)(C)O	2356643733	DDZHNKIBJQESJA-YRKDGIAMSA-N	414.630	5.913	30	1	HKEF	
C=CCN1C[C@H](C)[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C	13862286	TXZPROJVVZKUCS-AOJNWGRGSA-N	419.613	5.592	30	1	HKEF	
COc1cc(/C=C/C(=O)/C=C/c2ccc(OC3CC3)c(OC)c2)ccc1OC1CC1	28872108	QHHKCFGRZFRFLM-FCXRPNKRSA-N	406.478	5.082	30	1	HKEF	
CC(C)C1=C(Sc2ccc(F)cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C	36088373	AEYWOOIGXQPBHS-UHFFFAOYSA-N	408.538	6.364	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@]1(C)SC(O)=C(C)C1=O	101038102	ZKRRBWTXBZRURC-SANMLTNESA-N	424.735	9.282	30	1	HKEF	
COc1cccc2c1CCC/C2=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1	101995793	MYGFIZAEAAWGIW-ULJHMMPZSA-N	418.349	6.278	30	1	HKEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1OC(=O)/C(C)=C\C	229766492	BJWJSOYJPSJWKC-VDDMAJROSA-N	400.559	5.528	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	231928236	BTBRBCIRTOKWDH-AXZYELSWSA-N	414.718	7.881	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H]1O[C@@H](OC(C)=O)C/C1=C\OC(C)=O	238736722	MCRLOMDGPSFWII-NDJTTWRSSA-N	404.547	5.300	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H]3[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]43C)[C@@H]12	255262134	RCQBVCISWCRYBO-SOYDKUNTSA-N	410.686	7.843	30	1	HKEF	
Fc1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2cc1Cl	587092045	QTZJAVJWVRFJQY-UHFFFAOYSA-N	413.680	5.377	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)c2ccc(Cl)cc2)N1	587701626	OBTNPSQCZPCWIK-DQNAHFDYSA-N	407.714	5.298	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@](C)(CCC#N)c2ccccc2)N1	587734691	SOBMYRMKCLXQIZ-XMDBHEJHSA-N	401.323	5.425	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1C(F)(F)F	587893143	UVXZCTCPMGLLEZ-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
C[C@]1(c2ccccc2N2CCOC2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963187565	IOSGVVBXVZHGMD-AHKZPQOWSA-N	423.516	5.030	30	1	HKEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@H](CC1(F)F)C(=O)O[C@@H]2C	1772629920	ZXVZGDFWMJMYDZ-YPPJMRBHSA-N	408.448	5.102	30	1	HKEF	
O=C(C1=CC[C@@H](c2ccc(F)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1	1857552703	KFZHSDJLYFHYIQ-DFBJGRDBSA-N	415.489	5.661	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC[C@@H](O)C(C)(C)O	27549391	FCKJYANJHNLEEP-KMMPCZMZSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCC/C=C\CCCCCCCCc1cc(=O)c2ccccc2n1C	66258477	PDLHVTWVYVNXFM-QXMHVHEDSA-N	423.685	8.509	30	1	HKEF	
CCC1=C(C(=O)CCC2CCCCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1	84605359	KSOMWQCXSWLFSN-NRFANRHFSA-N	404.938	5.383	30	1	HKEF	
COc1c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c1C(=O)/C=C\c1ccc(O)cc1	85599525	HOTYOZVURUOVTK-GDNBJRDFSA-N	422.521	5.726	30	1	HKEF	biogenic,in-vitro
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1	103931948	AIMURAHDYXRZJJ-WHOUKWNWSA-N	423.534	5.522	30	1	HKEF	
Cc1cc(C)cc(C#C[C@@H]2C=C[C@@H](Oc3ccc(C4CCCC4)cc3)[C@@H](CO)O2)c1	169295473	WSIDFNOVPKYHDY-ZRJLEYOISA-N	402.534	5.076	30	1	HKEF	
CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)CC=C(c1ccc(O)c(O)c1)C2=O	238789576	UBERWVAYIBDPFS-UHFFFAOYSA-N	418.489	5.319	30	1	HKEF	
N#Cc1ccc(NC(=O)Nc2ccc(Sc3ccnc4ccsc34)cc2)cc1	473112308	DLRPGHPILCSDEC-UHFFFAOYSA-N	402.504	5.963	30	1	HKEF	
CCCCCCCCCCCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586991583	PLCCNXIDCBHULM-UHFFFAOYSA-N	415.577	7.615	30	1	HKEF	
Cc1ccc2c([C@]3(CC#N)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587805216	SLSQMMKABVSMSH-ZSEKCTLFSA-N	412.306	5.069	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-c2ccsc2)cc1	587899176	VLYWTFFTMBWTKU-UHFFFAOYSA-N	414.357	5.627	30	1	HKEF	
COC(=O)c1cc(Cl)c2c(C#Cc3cc(Cl)ccc3OC)ccc(C)c2n1	587911492	UIFFFXQVEZIOGE-UHFFFAOYSA-N	400.261	5.045	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccnc1N1CCCCC1	963194059	MWPKDIHFLIKCSS-UIOOFZCWSA-N	408.549	5.284	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@H]1[C@]2(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@]21C	2356598338	MSCWSOWKOTUZOA-IXKGIEGXSA-N	420.549	5.246	30	1	HKEF	
CC1(C)CC[C@]2(C=O)CC=C3[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2C1	2356727093	GQIMQGLPKQDCDW-PRFZIIGHSA-N	424.669	7.166	30	1	HKEF	
CC(C)N(CCOc1ccccc1/N=C(/Nc1ccccc1)c1ccccc1)C(C)C	5314623	STVQLOMFRSNCIN-UHFFFAOYSA-N	415.581	6.375	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	19955103	XIDHBZXJOFYKNE-CYPIEHHNSA-N	409.507	5.132	30	1	HKEF	
COc1cc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O	35983975	NTFQYRJKIZGGCH-MMYQVZLOSA-N	413.429	5.058	30	1	HKEF	
N#CC1(c2ccccc2)CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1	64559785	DEXOEHJQUOIKCO-UHFFFAOYSA-N	404.945	5.248	30	1	HKEF	
CCCCCC/C=C\CCCCCCCC[C@@H]1C/C1=C\CC/C=C\CCCC(=O)O	85643731	PPYYHEIKKRPVLF-IOFOXXEWSA-N	416.690	9.171	30	1	HKEF	
CCCCCCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95592590	MYFAJWFSTZNRJR-GDLZYMKVSA-N	420.571	5.246	30	1	HKEF	
C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H](O)/C=C1/C(C)(C)C[C@@H](O)C[C@@]1(C)O	95620045	JPXAXNVNJAVGLE-HPCHUXCTSA-N	412.614	5.733	30	1	HKEF	endogenous,in-man
CC1(C)[C@H](/C=C/Cl)[C@@H]1CC(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	103216078	WBNNVLDSEZQIDR-YBVBPNSWSA-N	413.876	6.141	30	1	HKEF	
CCCCCCC(=O)OC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O	299809910	UZEWWJQTFIVUHF-MVUNXHHASA-N	414.586	5.929	30	1	HKEF	
Cc1ccc(-c2cccc3[nH]c4nc(SCc5ccccc5C#N)nnc4c23)cc1	299838352	QFGBQNOMHWXXFS-UHFFFAOYSA-N	407.502	5.646	30	1	HKEF	
N#CC[C@]1(c2cc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337292	NUGSSEILEXBSLM-ILBGXUMGSA-N	413.404	5.446	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(F)c2)([C@H](C)CC#N)N1	587729092	GRAJIWAAQDPKTC-IZDJOXEWSA-N	405.286	5.055	30	1	HKEF	
CCOc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1	587886790	YUBJZAQEJNRFDE-UHFFFAOYSA-N	412.316	5.256	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2ccccc2)cc1	963191659	HFLRDCCRKLMSFE-FQLXRVMXSA-N	400.525	6.566	30	1	HKEF	
C#Cc1ccc2c(c1)C1=C(C2=O)[C@H](c2cc(O)cc(N=[N+]=[N-])c2)Sc2ccccc2N1	1857616940	PCIMXOFNTLQAGA-DEOSSOPVSA-N	422.469	6.182	30	1	HKEF	
C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356537564	XCAKPWXDUSEAEH-ZCQLFPNHSA-N	411.630	5.495	30	1	HKEF	
CCCCCCC=CCCCCC[C@H](CCc1ccccc1)[C@@H](C(=O)O)[C@@H](C)O	2356546639	ORWVNZHLYFZXBY-GPXOXTDOSA-N	402.619	6.794	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@]3(C)CC[C@@]12C	2356558405	YTTSTILQZWUCRJ-QYFJELILSA-N	406.610	7.243	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	2356656937	PJZZEKPPHYYODO-BTYIYWSLSA-N	410.466	5.232	30	1	HKEF	
CC(=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	2356779318	QXVBNKXGFYPLER-BVAGGSTKSA-N	415.577	5.154	30	1	HKEF	
CCN(CC)c1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	5596360	UYNVNMBZHPBTDU-DTQAZKPQSA-N	407.598	6.730	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c(OC)c1	29250961	OHQJRDLIUXRKMC-VQHVLOKHSA-N	410.491	5.346	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(N)=O)ccc32)cc1	36310614	YZCYTZMIWDBOHZ-UHFFFAOYSA-N	420.553	5.291	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cccc2c1CCCC2	36349446	XSAMDXMNTUGMND-MDZDMXLPSA-N	411.674	8.541	30	1	HKEF	
CCCCC/C=C/C/C=C/CCCCCCCC1=C(C)C(=O)c2ccccc2C1=O	95597022	VMQZBGWXXOCOJF-ZDVGBALWSA-N	406.610	8.196	30	1	HKEF	
CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@@H]1C2	102969650	SSPWSCFMVXPMNL-APSFWIRCSA-N	402.321	5.087	30	1	HKEF	
CC1=C(/C(O)=N/c2ccccc2F)[C@@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	103634947	XLKQUOJCLHGWKI-JOCHJYFZSA-N	404.485	6.558	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	142647599	LWQQLNNNIPYSNX-VHMYSUHDSA-N	412.614	5.091	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	169327730	NHQLMOHADVCXBU-PXCIATODSA-N	403.353	6.188	30	1	HKEF	
C=CC(C)(C)[C@@]12CCN(C)[C@@H]1[N+](=O)c1cc(Br)c(CC=C(C)C)cc12	238744433	RPQPSAYPLOFIAE-TZIWHRDSSA-N	404.372	5.493	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3	238744538	BJWJSOYJPSJWKC-IKDCSJDNSA-N	400.559	5.528	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)CC[C@]3(C)CC[C@]12C	238756770	JCKBQNVNIHVDDV-VTXBHCJRSA-N	422.609	6.502	30	1	HKEF	
Nc1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1	473120523	DVQZTVKKNWAQGE-VIFPVBQESA-N	414.741	6.237	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587066436	BSHUCNJOJJTECZ-UHFFFAOYSA-N	413.624	5.706	30	1	HKEF	
COc1cccc(-c2cc(/C(=C/c3ccccc3)C(C)=O)nc3c2oc2ccccc23)c1	587364470	AQXFTKGFUFJWNZ-HZHRSRAPSA-N	419.480	6.786	30	1	HKEF	
Cn1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)n1	587626494	VKWOLPHORYJLNM-UHFFFAOYSA-N	411.252	5.054	30	1	HKEF	
O=C(c1c(-c2cccs2)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)C(F)(F)F	587633680	JTYOHEAVOPSZNN-UHFFFAOYSA-N	413.289	6.051	30	1	HKEF	
Cc1ccc(C)c(-c2n[nH]cc2[C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963192294	QTHSGKCMMAJAKB-IAPPQJPRSA-N	418.544	5.906	30	1	HKEF	
COc1ccc(Cl)c2c1CCN[C@@]21C=CC(=O)C(c2ccc(C(C)(C)C)cc2)=C1	963257101	HDBGEXUQNJIJRQ-RUZDIDTESA-N	407.941	5.210	30	1	HKEF	
CC(O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC(=O)CC1(C)C	2356471638	TZRGXVRDLYKUHZ-NDEPHWFRSA-N	418.621	8.073	30	1	HKEF	
CC(C)=CC(=O)C1=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@H](c2c(O)c3c(C)cccc3oc2=O)O1	2356646288	WZBBLMJBIYASSL-DWPPIXFLSA-N	408.494	5.350	30	1	HKEF	
CCCCCCCCCCC[C@@H](Cc1cc(OC)cc(O)c1C(=O)OC)OC(C)=O	2356680642	PISHZYLDIQXGFP-FQEVSTJZSA-N	422.562	5.583	30	1	HKEF	
C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	40861112	HAIUXFZPIWZWTP-ZWHXSGHSSA-N	416.646	5.491	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccco2)s1	42875424	XVKHJAKWDHNPHS-KTKRTIGZSA-N	416.631	8.018	30	1	HKEF	
CCCCCCCCCCCCS(=O)(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1	43361936	OWFIAWKTJCQSOV-CWBXHPNXSA-N	415.684	5.356	30	1	HKEF	
CC[C@@H](C)c1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2cc(C(C)=O)c(=O)oc12	64559563	NKXNNKNHQCTAOU-AZWQULSGSA-N	408.881	6.059	30	1	HKEF	
CC(C)(C)OC(=O)c1cc(/C(CSc2ccccc2)=N/O)cc(C(C)(C)C)c1O	95576352	USXOEMWRLGONDB-LYBHJNIJSA-N	415.555	5.616	30	1	HKEF	
O=[N+]([O-])c1ccc(OCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F	587152203	XRWULHCLHMTCJN-UHFFFAOYSA-N	423.244	5.227	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587774632	NBMPJSYNVIWJIH-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
CCCCCCCCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1	1857571596	QUHRCNRDGKUFCY-FTJBHMTQSA-N	403.651	6.170	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2C(=O)C=C2C[C@@H](O)CC[C@@]21C)C(C)C	2356526920	PAWKTODBCBHWRN-VFTJVOMESA-N	412.658	6.590	30	1	HKEF	
C=C1[C@@H](N(C)C(C)=O)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)NC)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356634973	QRGMKTWJOOKJNO-JOXSRYROSA-N	412.662	5.410	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356668293	LKDRSTSIYBRIGG-SENGASOISA-N	410.642	6.798	30	1	HKEF	
CCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CC)O1	2356715941	XTJJTQLRWAFCJL-KWMCUTETSA-N	416.495	6.306	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O	6040815	HIMMMBGXCVQTKO-CGPFZWBSSA-N	419.521	5.689	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC[C@@](C)(O)CO	27549417	QOWCBCXATJITSI-FZLZFGFJSA-N	416.646	5.706	30	1	HKEF	
C=CCOc1ccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)cc1	28570282	LNYRBZXTTWGMJY-UHFFFAOYSA-N	422.550	5.456	30	1	HKEF	
CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(N)c(C)c2c1OC(C)(C)C2	36349367	TWXRBDOKQGWRLE-UHFFFAOYSA-N	416.650	7.095	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1	43361922	LFNPKXLKUQCCJV-DNQXCXABSA-N	405.623	5.678	30	1	HKEF	in-vitro
C/C(=N\n1c(-c2ccccc2)nc2ccccc2c1=O)Nc1cccc2ccccc12	49803163	CWNGBCXXDLAGOH-UHFFFAOYSA-N	404.473	5.510	30	1	HKEF	
Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)Nc3ccc(C(C)C)cc3)ccn2)c1	72101954	ZTWFTPQPQYIKNN-UHFFFAOYSA-N	403.526	6.677	30	1	HKEF	
CO[C@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O	85846975	KCDGWQPAHUYVSS-UOBSSTBTSA-N	424.625	7.172	30	1	HKEF	
C=C(C)/C=C/C[C@@]1(C)/C=C/[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]2CC/C(CO)=C\C1	85981638	CZECWCCJJGKHQY-ZLBREONZSA-N	400.559	5.209	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C(=O)OC	86038307	ODNLNTBCRZSBRB-UHFFFAOYSA-N	419.694	8.776	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(O)c1	100309929	VPDDQCXWJMAIAY-ZPHPHTNESA-N	404.591	7.136	30	1	HKEF	
C[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129899	NXWRGXMIYVHSQA-YFKPBYRVSA-N	406.170	5.422	30	1	HKEF	
CC(C)CCCCCCCCCCCCCCCCCc1nc2ccc(C#N)cc2[nH]1	587956865	DOLSDGCCSUIRAU-UHFFFAOYSA-N	423.689	8.875	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc2cc(Cl)ccc2s1	963183254	AXLLOFIEKWMGMY-RDGATRHJSA-N	414.961	6.767	30	1	HKEF	
C=C[C@]1(C)C[C@@H](C=C(C)CCC=C(C)C(=O)O)Oc2oc3cccc(C)c3c(=O)c21	2356511306	FYIXZNJCJVZKAH-IQGLISFBSA-N	408.494	5.454	30	1	HKEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1cccs1)c1ccnc2ccccc12	4370937	XERZUJXLGBDHHI-RQDMQHKKSA-N	418.562	5.020	30	1	HKEF	
C#CCCCCCCN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc([N+](=O)[O-])c1	45300260	XHLWPOGRJJEMBA-RUZDIDTESA-N	422.525	5.143	30	1	HKEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)c2c1CCC2	72183620	OGJFNKYQLXUPEE-MYAPYJDXSA-N	405.542	5.319	30	1	HKEF	
CCOc1ccc2nc(/N=C(/CC(=O)c3ccc(Cl)cc3)SC)sc2c1	169729459	MFEAREKHJXIKFB-PYCFMQQDSA-N	404.944	6.014	30	1	HKEF	
C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@@H]1OC(=O)[C@H](C)CC	238766720	AZVKLIRHDVAFGU-NYIVGQDHSA-N	418.574	5.040	30	1	HKEF	
FC(F)(F)Sc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1	587120251	FDAOMNHWUUCTBF-UHFFFAOYSA-N	420.260	5.603	30	1	HKEF	
C[C@@H](c1nc2ccc(C(F)(F)F)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130607	WKINCYMIBOGYLM-YFKPBYRVSA-N	414.712	5.916	30	1	HKEF	
N#CC[C@@]1(c2cc3ccccc3s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587619069	QOKCFTVNQHDYRR-URXFXBBRSA-N	413.454	5.378	30	1	HKEF	
Cc1cccnc1-c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626601	XSKHYXBKIFKQAG-UHFFFAOYSA-N	412.255	6.595	30	1	HKEF	
N#Cc1ccc(OCc2cccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)c2)cc1	587874236	YRRUWNSWCSANBO-UHFFFAOYSA-N	411.392	4.934	30	1	HKEF	
CCCCCOc1ccc(Br)cc1CC#Cc1cc(Cl)ccc1OC	587899120	ZTMTWAANUKPVSB-UHFFFAOYSA-N	421.762	6.274	30	1	HKEF	
C[C@]1([C@@H]2CC=C(Br)CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963191797	IEWKCDXXFHARSX-QDSKXPNFSA-N	421.382	6.104	30	1	HKEF	
NC(=NC1CCCC1)c1ccc(OCCNc2ccnc3cc(Cl)ccc23)cc1	1857538510	JTBGRFCWGNLOBU-UHFFFAOYSA-N	408.933	5.027	30	1	HKEF	
CCCCCCCCCCCCCCOC(=O)c1c(O)c(O)nc2ccccc12	1857545675	IXDFHFDWYGWCQY-UHFFFAOYSA-N	401.547	6.504	30	1	HKEF	
O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCCN2CCCC2)cc1	1857583203	LAWNMMUOUUJKPZ-JLHYYAGUSA-N	403.444	5.466	30	1	HKEF	
COc1ccccc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1	64485751	OEGWCWFOUQALOG-HYARGMPZSA-N	412.913	6.645	30	1	HKEF	
C[C@]12CCC3(C=C1CC/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)SCCS3	71316707	KWARJRDWYZWFSX-ATEOEAFZSA-N	411.419	6.643	30	1	HKEF	
CO/N=C(\c1ccc(F)cc1)c1ccccc1COc1ccc(C(F)(F)F)cc1	103278897	XONSYICLSFVREU-SZXQPVLSSA-N	403.375	5.822	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC	136833416	LMLYAJJNZSLKLY-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCC	138515532	GKFDFPQEEBHPAD-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC1=C[C@](C)(O)OC1=O	140270026	JVTMISSEQVWUHD-OQFHVCKYSA-N	416.646	7.718	30	1	HKEF	
C=CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	195477939	XPKSDKJGNIXKCH-IONQDRQYSA-N	422.685	6.197	30	1	HKEF	
CCCCCCCCC[C@H](C)CCCCCCCCCCCCCCCCCCO	238768454	VOSBIRFSIFILGC-LJAQVGFWSA-N	424.798	10.387	30	1	HKEF	
C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3CC[C@]12C)CC7	587215583	QRLASVPGXZEMQU-BMAWWUIYSA-N	423.600	6.641	30	1	HKEF	
CCCCCCCCCCCCCC[C@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587404639	GMUZWORPMFCHPF-CUNXSJBXSA-N	413.646	7.782	30	1	HKEF	
CCCc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587728706	AQYMXZOODIDZPO-SZNDQCEHSA-N	401.323	5.232	30	1	HKEF	
Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587877410	JEEUPGAYDXTOAB-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
COc1cc(Nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2[N+](=O)[O-])ccc1O	587902049	GWCCWPNKISTUGM-UHFFFAOYSA-N	424.840	5.114	30	1	HKEF	
CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1772602642	QQLHWAKALUIDKJ-NDAXQORBSA-N	412.658	6.542	30	1	HKEF	
CCCCC(/C=N/NC(=N)C[C@@H](O)c1cc2ccccc2c2ccccc12)CCCC	1772642188	YDGGXLZRCCYLNC-DYIFSOBNSA-N	417.597	6.966	30	1	HKEF	
COc1ccccc1[C@@H]1c2c(ccc3ccccc23)OC(=N)[C@@]1(Br)C#N	1857598620	ODEOVAQBDFFGJM-TZIWHRDSSA-N	407.267	5.007	30	1	HKEF	
CCC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@@H](C)CCC	1857763488	VMTBVKUNTWYHGV-SZJNQVCBSA-N	404.558	6.251	30	1	HKEF	
CC(=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)C(C)C	2356421697	RJXSEADMSNCOHI-ZHNDOOKWSA-N	410.686	8.009	30	1	HKEF	
CCCCCCCC(=O)CC(=O)C=Cc1cc(CCc2ccccc2)c(O)c(OC)c1	2356620912	IQQHICJGTMSILR-UHFFFAOYSA-N	422.565	6.088	30	1	HKEF	
CCCCCCCCCN(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1	36351960	KGQMIDBMCJPWMX-UHFFFAOYSA-N	403.570	6.674	30	1	HKEF	in-vivo
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1C	43705837	HMVUODYXSSLNEN-UHFFFAOYSA-N	403.651	8.065	30	1	HKEF	
COc1ccc(C(=O)C[n+]2ccn([C@@H](C)c3ccc4oc5ccccc5c4c3)c2)cc1	96914444	ATFMLLWMEFYHDO-SFHVURJKSA-N	411.481	5.176	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccc(-c4ccccc4)cc3)cc2=O)C(CC)(CC)C1=O	102808336	ZMBIBWFDRYEORB-UHFFFAOYSA-N	414.501	6.293	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc(Cl)c2Cl)/C1=C(\O)OC(C)C	103523053	NQSKZZVKBRZKDL-DTBMRADHSA-N	422.352	6.389	30	1	HKEF	
C=CCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1Sc1ccc(F)cc1	144228169	HPSDIJRMTLCGFV-UHFFFAOYSA-N	423.557	6.806	30	1	HKEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@H](C(C)(C)O)C2)/C(=C(/O)C(C)C)C1=O	238780318	BXYNNJDXFSQNKJ-ONNQFXDFSA-N	416.558	5.119	30	1	HKEF	
CC(C)=C[C@@H]1C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC2=C(O)C(=O)C1=C(O)C2=O	238780795	KKLNZLFIECUADF-PUTNJUNQSA-N	410.554	6.538	30	1	HKEF	
Fc1cc(Cl)cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12	587092809	ZBYGDNFQVKNRIX-UHFFFAOYSA-N	413.680	5.377	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(Br)cc(F)c3[nH]2)c1	587230112	HREIFFBDJNCPKL-UHFFFAOYSA-N	422.261	5.010	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OC(C)C	587520835	GEHVUNQNUDPIKC-XMMPIXPASA-N	420.549	6.186	30	1	HKEF	
O[C@H](c1ccncc1)[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1	2178320149	LETPLKFNEYLTIB-QXXZLURNSA-N	412.946	5.550	30	1	HKEF	
C=C(CC[C@@H](CC)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356465717	FEBWNICYMMXBIH-IUOJYFCMSA-N	412.702	7.945	30	1	HKEF	
CCOc1cc(/C=N/c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)ccc1O	1653646	QXRDGTMUGPLSKA-ZMOGYAJESA-N	402.277	6.641	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](CN(CC)CC)NC(=O)OC(C)(C)C	43871554	LFTLIBDLSHDGHR-QHCPKHFHSA-N	412.703	7.313	30	1	HKEF	
CCCCC[C@H](C)N/C(=N/c1cccc(Cl)c1Cl)Nc1ccc(C#N)cc1O	45231269	VSKPQGBWBRCMLM-AWEZNQCLSA-N	419.356	6.229	30	1	HKEF	
C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2O)ccc1OC	71332711	PWZIVSXOSFHOFZ-IYNGYCSASA-N	417.299	5.445	30	1	HKEF	
N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1	95869449	YWUOOJZCEOJKLU-KMDXXIMOSA-N	413.546	5.234	30	1	HKEF	
CCCCCCOC[C@@]12CC3=C(C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100879510	ZPSHOKYSYZJMRB-DJGNSBFRSA-N	414.586	5.572	30	1	HKEF	
CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1	104071366	UUDKUAMQUHCADE-OMSIWZRRSA-N	413.514	5.333	30	1	HKEF	
CCCCCCCCCCNc1cncc(Oc2ccc3oc4ccccc4c3c2)n1	104932182	ADCRECIPYSQYAX-UHFFFAOYSA-N	417.553	7.721	30	1	HKEF	
C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(C)O	238744470	DCILUYPDJYRJOB-KGMNLAMISA-N	406.607	5.185	30	1	HKEF	
COc1cc([C@@H](CC=C(C)C)OCCC(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O	299825398	CKZRQKQMASLJKO-YXJVHVQSSA-N	416.518	5.090	30	1	HKEF	
C[N@+]1(Cc2ccccc2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	299846188	ZSWGXUNSYOUQRE-JUMDSICSSA-N	421.608	6.474	30	1	HKEF	
Cc1ccc([C@@]2(CCCC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587736266	ZPUUAPRWUOUGQW-YCRPNKLZSA-N	401.323	5.368	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C\Br)cc1	587883672	RVOKHJBMIOGDSI-KTKRTIGZSA-N	423.137	5.069	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4C)nc3c2)cc1	1911578945	BODAHOVDTDZWGQ-JOCHJYFZSA-N	424.500	5.470	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C	2356478612	KVMYKLHJBYIOKD-BJGSHPMUSA-N	412.658	6.542	30	1	HKEF	
CCCCCCCCCCCCCC=CCCCCCCCCCCCCCC	2356485184	WPSGBOIGKHHPCJ-UHFFFAOYSA-N	406.783	11.335	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)C5=CC[C@]34C)[C@H]12	2356561075	ORWDIKPREPLUKY-WFZLMLBESA-N	410.686	7.555	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C=CC(=O)C[C@H]1C[C@H]3O	12495594	VJGNBLOGSXHTLR-QORHGLQKSA-N	416.646	5.394	30	1	HKEF	endogenous,in-man
C=CCOc1ccc2c(c1OC)-c1ccc3c(c1[C@@H](CC=C)O2)C(C)=CC(C)(C)N3	13493637	RNTKIDCSTYPBAH-LJQANCHMSA-N	403.522	6.544	30	1	HKEF	
C/C(=N\O[C@H](c1ccc(OCc2cccc(Cl)n2)cc1)C1CCCCC1)C(=O)O	13557815	HKRWOAQQVZKKAM-XAOCGEIJSA-N	416.905	5.413	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	28568528	UHMPCVGLSKFXHR-GBGNBCQESA-N	416.646	5.705	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C[C@@H](O)C1=CC(=O)O[C@H]1O	33838262	BSFHWMNYTJRBTJ-GUROXKAMSA-N	402.575	5.064	30	1	HKEF	
CCCCCCCCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1	38150508	JRYPVTLSSRWAEL-UHFFFAOYSA-N	421.669	7.645	30	1	HKEF	
COc1cc(C(=O)O)ccc1C1=NN(c2ccc(C#N)c(Cl)c2)[C@@H](C2CCCC2)C1	58575004	JBFBMMXMFHQWEV-OAQYLSRUSA-N	423.900	5.092	30	1	HKEF	
CSc1ccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1	95595171	MHTJWBMZUNYDEC-DEOSSOPVSA-N	418.539	6.133	30	1	HKEF	
CC(=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	96014473	FTNZYJHYERPLRL-OORAVPBOSA-N	412.614	5.975	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1	103889306	LMBYBVCBKMUXES-QVDHCRFMSA-N	417.505	6.096	30	1	HKEF	
CCCCCCCCN(CCCCCCCC)C[C@H](O)c1ccnc2ccccc12	105046378	FXCKXARNAYKHGA-MHZLTWQESA-N	412.662	7.291	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@H](C)[C@H]1CC3)C(C)C	255261085	QLDNWJOJCDIMKK-QXQYOZPTSA-N	412.702	7.945	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255262679	RMKUNHROPPZENV-HUUZFKMESA-N	408.626	6.718	30	1	HKEF	
FC(F)(F)Oc1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1	587095130	QEMMFSMRCDJYJT-UHFFFAOYSA-N	414.227	6.166	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1COc1ccccc1	587879605	WEPBUEMOIYYXEM-UHFFFAOYSA-N	424.327	5.283	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)cc(C(F)(F)F)c1	587891994	VEPFZMKNCKYBGQ-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CCC(F)(F)F	587892205	BOQAEWUQVUGTJA-UHFFFAOYSA-N	414.254	5.199	30	1	HKEF	
Cc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n1-c1nccs1	963198889	AXUXOGSDGUXRKO-RPBOFIJWSA-N	424.573	5.763	30	1	HKEF	
C=C1CC[C@H]2O[C@@]2(C)[C@H](OC(=O)C=C(C)C)C=C[C@@](C)(CCC=C(C)C)C[C@H]1O	1911575824	GMGUJSQFHSCTDV-ZHVUWXLNSA-N	402.575	5.432	30	1	HKEF	
CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356431073	BWWLMEYILWXRES-JTBFWPFASA-N	424.713	8.089	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C(c3cccc(Cl)c3)=CN2Cc2ccccc2)cc1	199716571	VILDATSWCSXBJI-XMMPIXPASA-N	403.909	5.906	30	3	HKEF	
CCCC[C@@H]1Cc2cc(O)ccc2-c2c(/C=N/Cc3ccccc3)c3ccc(O)cc3n21	13606426	YJKGELOHOBRULU-LJVLJBDNSA-N	424.544	6.626	30	1	HKEF	
N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c([C@@H](O)C3CCCCC3)c2c1	13859740	PIUHUQXQJKKLJA-NDEPHWFRSA-N	406.529	6.759	30	1	HKEF	
C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27420230	JEWYYHKAARSEJX-GIBUYDJXSA-N	408.582	5.747	30	1	HKEF	
CCCCCCCCn1cc(CC(=O)OCC)c2cc(-c3cccc(C)c3)ccc21	64539573	WUJQRINCIKGQRT-UHFFFAOYSA-N	405.582	7.083	30	1	HKEF	
CCCCCCCCCCNC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573551	AKNOTSGYCPBJPB-UHFFFAOYSA-N	418.344	5.852	30	1	HKEF	biogenic
Cc1ccc2cccc(Oc3cc(/C(=N/O)N[C@@H]4C[C@H](C)CC(C)(C)C4)ccn3)c2n1	72185856	UBUPNPDFGKRAPP-OXJNMPFZSA-N	418.541	5.671	30	1	HKEF	
CCCCCCCCCCCCCCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O	95588830	OCXKMZFUMUXSPO-LJAQVGFWSA-N	416.627	6.789	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C\[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	95915244	HKXBNHCUPKIYDM-JPYAPLSCSA-N	412.658	6.612	30	1	HKEF	fda
CCC/C(=N\OC/C(Cl)=C/c1ccc(Cl)cc1)C1C(=O)CC(C)(C)CC1=O	102810293	RZSHTNWUOHJZET-GUBNWORASA-N	410.341	5.667	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	119254341	UWHKELQKZGZXIE-IPNBRUOESA-N	410.686	7.987	30	1	HKEF	in-man
CCCCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602033	IFGXEXAIDHGXBT-ZCYQVOJMSA-N	424.581	7.424	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#Cc3ccccc3)cc2)N1	587821444	VAUKBPHBTKJBJH-UPCLLVRISA-N	420.325	5.612	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)cc(C)c2[nH]1	587965063	MYPYJWNNLJOPDD-UZOVGKRBSA-N	420.641	7.116	30	1	HKEF	
Cc1cc(C)cc(CC[C@@]2(c3cccc(C#N)c3)c3ccc(F)cc3C[C@@H]3CCCN32)c1	963117124	XMNLJVOBMGFZRJ-LMSSTIIKSA-N	424.563	6.211	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)C3=CC[C@@]21C)C(C)C	1857556086	XIJNKDCVAKOGFQ-CHJFJNOPSA-N	408.670	7.929	30	1	HKEF	
CCCCCC=CC[C@]1(COC(C)=O)C=CC(=O)C1=CC=CCCCC(=O)OC	2356335846	FFJWZZQBWBDIJB-XMMPIXPASA-N	402.531	5.027	30	1	HKEF	
C=C(C)CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(CC(=O)O)O[C@@]3(C)CC[C@H]12	2356432038	NSTHOTRASDZKFC-SYUWAQBESA-N	420.590	5.521	30	1	HKEF	
CCCCCC=CC[C@]1(OC(C)=O)C=C(Cl)C(=O)C1=CC=CCCCC(=O)OC	2356577363	BNXCVOWNZJJUQP-QHCPKHFHSA-N	422.949	5.346	30	1	HKEF	
CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)[C@@H]1OC(C)=O	2356616186	SLZFGKPBZNIZNQ-OLKYXYMISA-N	404.547	5.056	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)OC)[C@@H](OC(=O)C(C)=CC)CC[C@]4(C)[C@@H]2CC[C@H]1C3	2356680055	SEMFQYKCRSWLHK-XBIABUBVSA-N	414.586	5.616	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]4C=c5ccccc5=C[C@H]43)s2)s1	2356752401	LWMDMGHSLOAGKX-KSEOMHKRSA-N	414.595	5.338	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]12	2356774121	RCQBVCISWCRYBO-IOMVVUAYSA-N	410.686	7.843	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12	4097429	FCKJYANJHNLEEP-RCZOQJOOSA-N	416.646	5.705	30	1	HKEF	in-vitro
C=C1[C@H]2CC[C@@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]34C)(C2)[C@@H]1OC(=O)/C(C)=C\C	36374883	BJWJSOYJPSJWKC-PNBFQPRDSA-N	400.559	5.528	30	1	HKEF	
COc1cc(/C=C/C(=O)/C=C/c2cccc(C#Cc3ccccc3)c2)cc(OC)c1OC	45370509	LPJPXCOAZWLUMU-YXLFCKQPSA-N	424.496	5.408	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC	62233918	LPRICKRYSNFONS-ZPHPHTNESA-N	406.783	11.335	30	1	HKEF	
CC(C)(C)CC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F	68574976	VMMHAPHSMSIMJQ-UHFFFAOYSA-N	424.307	6.127	30	1	HKEF	biogenic
COc1cc(/C=C/C(=O)c2ccc3ccccc3c2O)ccc1OCc1ccccc1	73293440	MLFLIMIBJHGXBJ-RVDMUPIBSA-N	410.469	6.029	30	1	HKEF	
O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc3oc4ccccc4c3c21	95557919	RJAWMEYNOWARFR-GHRIWEEISA-N	416.432	7.144	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccc(F)c(C(F)(F)F)c1	103276877	SXENUVWNHXEBBV-QWRGUYRKSA-N	407.407	5.038	30	1	HKEF	
C=C1CC[C@@H](OC(=O)/C(C)=C/C)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	205384534	GMBBGFBVKLTENF-SGQIXETLSA-N	406.522	5.425	30	1	HKEF	
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)c1coc2cc(C#N)ccc12	587277913	HWEGMLADOFXGNT-UHFFFAOYSA-N	412.392	5.986	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1	587905120	LTHMGLXVAXGGLO-AUWJEWJLSA-N	407.296	6.298	30	1	HKEF	
C=CCC[C@]1(CCNC(=O)OC(C)(C)C)NCCc2cc(-c3ccccc3)ccc21	962661164	JEOMWXPAGGNGAJ-AREMUKBSSA-N	406.570	5.576	30	1	HKEF	
CC(C)[C@@](C)(O)C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356324930	VCRVBLLMTMHOEY-HYVXNLAJSA-N	408.626	6.574	30	1	HKEF	
C=C(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356414576	LIPMGZATIJYXNG-CHWFTUGMSA-N	424.669	6.900	30	1	HKEF	
CC(C)CCC[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356528381	YITVIWSRZUFONA-CWSKXZDYSA-N	414.630	6.518	30	1	HKEF	
C=C[C@@](O)(C(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356629919	VJZMDHUFPFDPDV-UDZABCCJSA-N	400.647	6.136	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356668294	LKDRSTSIYBRIGG-XIWPUVHFSA-N	410.642	6.798	30	1	HKEF	
CCCCCCCC[C@@H](C)C=C(C)C=CC(=O)N[C@@H](CO)Cc1ccc(O)cc1	2356807293	WFNJGQLTDMBMCF-NFBKMPQASA-N	401.591	5.301	30	1	HKEF	
C=C1OC(=O)[C@@H](CCCCCCCCCCCCCc2ccc3c(c2)OCO3)C1=O	2356830398	JHSXWSQBLJBTAR-NRFANRHFSA-N	414.542	5.895	30	1	HKEF	
O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1	13441387	VLXHBDQPEQIUPU-OFOQCOESSA-N	405.497	5.550	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C=C=CC(C)(C)O)C[C@@H](O)C[C@@H]1O	38791648	KMEXQTNJLXZADX-DBGNSDTESA-N	412.614	5.246	30	1	HKEF	
N#Cc1ccc(Nc2nc(Oc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1	53295809	LKXAVTWORNMQRJ-UHFFFAOYSA-N	407.260	6.344	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C	59065936	QLDNWJOJCDIMKK-WHEMHEAOSA-N	412.702	7.945	30	1	HKEF	
C[C@@H]1/C(=N/NC(=S)Nc2ccccc2)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1	71296470	TXOHEVUWHVTUMM-HRUZHYCZSA-N	415.562	5.868	30	1	HKEF	
N#C[C@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(C4CCCCC4)nc23)C1	169312998	NLVVJUSGSXWZRK-MRXNPFEDSA-N	403.505	5.552	30	1	HKEF	
CCCCCCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169330782	KSVLXAYMRSHUEY-VQUSPXLISA-N	414.586	5.451	30	1	HKEF	
C/C=C(\C)CC/C=C(/C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O	238756272	FJJLEZNYBRUPKT-MRKZXFCLSA-N	408.494	5.123	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255212018	GHGKPLPBPGYSOO-BMQFTTFTSA-N	412.702	7.945	30	1	HKEF	
CCN(CC)CCO/N=C1/C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)CC1	299816723	NUFNKKADZZCMSV-RSHFQSJLSA-N	416.650	5.415	30	1	HKEF	
CCCCCCCCCCCCCCCCc1c(C)c(N2CCC2)nc(C)c1O	299836072	YJMLXDQITWHJDE-UHFFFAOYSA-N	402.667	7.638	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4CC[C@@]31C)O2	587407723	KNRMPBIFNZFJOT-JDFKMBMWSA-N	417.549	5.487	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SC(F)(F)F)cc1	587892365	QUIMZGWXQJXSON-UHFFFAOYSA-N	418.267	5.316	30	1	HKEF	
C=CCOc1c(Cl)cc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1Cl	962635412	RNNMLTLEPQEELS-LRTDBIEQSA-N	422.352	5.541	30	1	HKEF	
COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OC	1772579081	WWQWWOGZBHBHAD-PZUCIDFCSA-N	420.490	5.101	30	1	HKEF	
COc1ccc([C@]23O[C@H]2C(=O)c2c(ccc4c5ccccc5n(C(C)C)c24)C3=O)cc1	1857602376	IHJKLMZVACBGJB-IZZNHLLZSA-N	411.457	5.057	30	1	HKEF	
C=C(C)[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H]2C(C)(C)CCC[C@]23C)C1	2356349944	RCKVQCIIGWDRSO-CHFQQPGFSA-N	410.730	9.364	30	1	HKEF	
CC(C)=CCc1c(O)ccc(C(=O)C=Cc2cc(O)c3c(c2)C=CC(C)(C)O3)c1O	2356654616	DYPJOHFWCNIBKZ-UHFFFAOYSA-N	406.478	5.392	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356668291	LKDRSTSIYBRIGG-AUDDBQMLSA-N	410.642	6.798	30	1	HKEF	
C=CCOc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1	28526061	GHOXYERAWBWHRH-UHFFFAOYSA-N	420.512	5.929	30	1	HKEF	
CC(C)=CCC[C@]1(C)[C@@H]2C(=O)[C@H](C[C@H]1CC=C(C)C)C(=O)C(C(=O)C(C)C)=C2O	38725863	VENDSUCOZZAVBB-QNRRCFITSA-N	400.559	5.537	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12	43743187	GRBHNQFQFHLCHO-UZLGCYDTSA-N	424.713	8.233	30	1	HKEF	biogenic,in-vitro
COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\O)cc1	82149313	AAASVYBUNHWGCC-SOYKGTTHSA-N	400.409	5.265	30	1	HKEF	
CCCCCCCCCCC[C@H](CCOc1ccc(C(=O)OC)cc1)SC(C)=O	169340424	RFNFWWMOPJNWDY-HSZRJFAPSA-N	422.631	6.811	30	1	HKEF	
CCOC(=O)[C@@H](/C=N/c1ccccc1Cl)c1ccc(OCc2ccccc2)cc1	169724985	FAVGXXBBILGNIC-AUEUWSLNSA-N	407.897	5.968	30	1	HKEF	
N#Cc1c(-c2c[nH]c3cc(F)ccc23)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625171	AWHDPUBNUYEMSL-UHFFFAOYSA-N	411.280	6.365	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2c(Cl)ccnc12	587895002	AHHYXLOQSYMIPG-UHFFFAOYSA-N	421.686	5.045	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(O)c(Br)ccc2c1O	587903049	VKIPZZJJXLZKLE-UHFFFAOYSA-N	403.659	5.075	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(OCc2cc(C=O)ccc2OC)c1	587905545	YWXMUOOQLLAFDN-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
COc1cccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c12	587964732	GZGSHNPALWLIGL-ORLNNDIJSA-N	422.613	6.508	30	1	HKEF	
C[Si](C)(C)C#C[C@@]1(Cc2ccccc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962711825	QEQMYDHLBWFZPR-SQJMNOBHSA-N	423.673	5.508	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)c5ccccc5)CC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	2356376382	RDZZOWADZBCYMC-HJRNXQKSSA-N	422.565	5.876	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@@H]1C	2356402872	UAFCVPLVXKYOIO-DXNWNACWSA-N	422.697	7.721	30	1	HKEF	
COc1oc2cccc(C)c2c(=O)c1[C@@H]1OC(C(=O)CC(C)C)=C(C)[C@@H]2CC[C@@H](C)[C@H]21	2356435976	WBPWUISPBMHPLX-IRJNKLFQSA-N	424.537	5.733	30	1	HKEF	
CC1(C)[C@H]2CC=C3[C@@H](CC[C@]4(C)[C@H]([C@@H]5C=C(O)C(=O)C5)CC[C@]34C)[C@@]2(C)CC[C@H]1O	2356440919	WICFSLQGORBGEU-WLBSEWDKSA-N	412.614	5.983	30	1	HKEF	
COc1cc(OC)c(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1	38479832	GTPJYPRPOFQLGP-MDZDMXLPSA-N	408.475	5.335	30	1	HKEF	
Cc1[nH]c(C)c(-c2ccc(C#Cc3ccc(F)cc3F)cc2)c(=O)c1Br	45324469	ANCIQLKVBVNXAK-UHFFFAOYSA-N	414.249	5.099	30	1	HKEF	
C=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CCC=C(C)C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C	85598538	DSWRUSAKEUNSOS-CFNTWUMLSA-N	424.757	10.253	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl	104007901	UFBJNSYMJSZLLH-PMIVHWTLSA-N	405.947	5.445	30	1	HKEF	
Cc1ccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)cc1	253920681	LUWLFIASKWSSBI-UHFFFAOYSA-N	418.497	6.544	30	1	HKEF	
C=CCN(CC=C)Cc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC	587469636	OFIDZXRVUDOPKV-VWLOTQADSA-N	421.537	5.234	30	1	HKEF	
COc1ccc(CNc2ccc([N+](=O)[O-])cc2C#Cc2cc(Cl)ccc2OC)cc1	587901631	LICNSGMLPDXPNN-UHFFFAOYSA-N	422.868	5.277	30	1	HKEF	
C[C@@H](Cn1nc(C(F)(F)F)cc1C1CC1)c1nc(-c2ccc(C#N)cc2)cs1	587921785	YTPMPFZBKWUYSB-LBPRGKRZSA-N	402.445	5.578	30	1	HKEF	
COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1	653701713	QIJBQZWIBKXHQR-JYQZHLRBSA-N	412.485	6.012	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CC(=O)C(F)(F)F)C(F)(F)C(F)(F)F	963237755	ZLXROGRUMNFUBF-ABAIWWIYSA-N	417.340	5.258	30	1	HKEF	
Cc1cccc(Cn2c(O)c(/N=N\C(S)=N\c3ccccc3F)c3ccccc32)c1	13520680	XNFRVCICTVIBTG-RQZHXJHFSA-N	418.497	6.544	30	1	HKEF	
CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@@H](C)CC2=O	15120559	ISUDURLJZPCYDL-QELDBJSTSA-N	412.570	6.459	30	1	HKEF	
CCCC[C@@]1(c2cccc(OC(C)=O)c2)O[C@]1(CCCC)c1cccc(OC(C)=O)c1	29227607	VPRULMMGGKSCCF-WMPKNSHKSA-N	424.537	6.039	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC[C@@H](O)CO	66074412	WOBHYRZCRIUVBS-OPSAWKISSA-N	411.671	6.054	30	1	HKEF	
CC12C[C@H]3C[C@H](C1)CC(C/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)(C3)C2	100489660	OSCBDNZTQBOVGO-RMHWFVOCSA-N	407.308	5.088	30	1	HKEF	
CO[C@H](c1cc(C)no1)c1ccccc1CO/N=C(\SC)c1ccc(Cl)cc1	103180724	QEUVWQBPAFICHM-QFNVGMEYSA-N	416.930	5.614	30	1	HKEF	
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(F)cc1)N1C(=N2)Sc2ccccc21	103238737	FBDIXNULEXKQSD-NRFANRHFSA-N	412.445	5.182	30	1	HKEF	
CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	104070743	DFQJBNIFRDJKJV-UUZBPDLYSA-N	401.934	6.128	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	137550358	NQUDYEUBQSNKOA-YYSUUBOSSA-N	414.630	5.891	30	1	HKEF	
C=C1CC[C@@H](O)[C@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	195320040	XJPACCVLRWWBGH-GWGQHWCISA-N	416.646	5.705	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(C)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	238769164	DKEYBVYGENRHLN-XDHUDOTRSA-N	422.521	5.909	30	1	HKEF	
CCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	254134101	KUXOVXCBQMWPIF-YOCNBXQISA-N	400.671	7.523	30	1	HKEF	
N#Cc1ccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c2c1	587064976	XWAWKSOQGIMQHM-UHFFFAOYSA-N	412.880	5.789	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1	587110421	VYUWPCFRBYPGAN-UHFFFAOYSA-N	417.740	5.911	30	1	HKEF	
C[C@@H](C#N)c1cccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1	587187981	NALRFZYTZMMADI-VIFPVBQESA-N	410.193	5.518	30	1	HKEF	
C=CCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc21	587733015	NJLJXFDHYMIUGM-LAJNKCICSA-N	417.297	5.492	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(Br)cc1C	587899299	ASTWLEFMBSWBGN-UHFFFAOYSA-N	414.524	5.582	30	1	HKEF	
Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)NCCc2c(Cl)cc(Cl)cc21	963114200	XMPAQDWICBWDSG-NRFANRHFSA-N	416.377	5.765	30	1	HKEF	
CC[C@@]1(c2ccc(OC)c(OC)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963194954	UWSVJHUMEDNWMJ-RPLLCQBOSA-N	412.533	5.480	30	1	HKEF	
Cc1nc(C(C)(C)C)sc1[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963203095	KVXWLIBXTBJVRZ-ATIYNZHBSA-N	415.606	6.136	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(COC3(C=CC(=O)C=C3)C2)O1	2356736794	PQIGSVPFTWKKNS-BFLUCZKCSA-N	418.618	5.820	30	1	HKEF	
CCCCCCCCCCCCCCCCCCO[C@@]1(C)NC(=O)C(C(C)=O)=C1C	14299912	YAWREYCLOBDCKC-AREMUKBSSA-N	421.666	7.016	30	1	HKEF	
C=C(C[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)OC	29416196	QLWXIIXUBSZUOE-HXUWFJFHSA-N	405.494	5.522	30	1	HKEF	
CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)O[C@H]2O)C(C)(C)CCC1=O	40937131	XPWNPMMYRFJXQW-LMJZEAJWSA-N	400.559	5.727	30	1	HKEF	
Cc1ccc(/C(=N/O)N2CCSC2)c(Oc2ccc3oc4ccccc4c3c2)n1	72185648	LFWRVXAXVRIITN-FLFQWRMESA-N	405.479	5.224	30	1	HKEF	
CC(C)N1CC[C@H](O/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1	95586306	LKSNVHKZNMNBFQ-AMAFCZHPSA-N	407.341	5.406	30	1	HKEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc(OC)cc1	103169018	FPKSKDXGGMQRIV-UTKZUKDTSA-N	419.304	5.321	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2Cl)C[C@@H](Cc2ccco2)N[C@H]1Cc1ccco1	103272582	FIFOPJPKWGXLKO-VHXUPYRISA-N	409.917	5.153	30	1	HKEF	
N#Cc1ccc2[nH]cc(C(c3ccccc3[N+](=O)[O-])c3c[nH]c4ccc(C#N)cc34)c2c1	169306804	XRWMFAOYHGQRJW-UHFFFAOYSA-N	417.428	5.481	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C	255285209	YTSVAFZAKQPEGC-UFGNWXQDSA-N	412.658	6.686	30	1	HKEF	
C=C(CCC[C@H](C)CO)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)CC[C@]45C[C@@]35CC[C@]12C	257472783	LHQZNTIWWWUEJH-QWEMZRRPSA-N	414.630	5.150	30	1	HKEF	endogenous,in-man
COc1ccc([C@@]2(CCC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587332932	FALZFJHLXQVXQY-ILBGXUMGSA-N	417.436	5.098	30	1	HKEF	
CCc1ccc(-n2c(C)cc([C@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c2C)cc1	587390308	PLYRZRUXICAHKS-SANMLTNESA-N	413.521	5.322	30	1	HKEF	
O=C(c1ccc(F)cc1)c1c(C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587629588	CTMRLPGNPLPWMC-UHFFFAOYSA-N	409.688	5.985	30	1	HKEF	
Cc1ccccc1[C@]1(CC(C)(C)C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963190177	DFPGIOXUZYHBCI-LMSSTIIKSA-N	408.589	6.798	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H](C(C)C)[C@@]4(C)CCO)[C@@H]21	2356467106	CVKKPKCOUHNQJD-RJCCWWBZSA-N	400.691	7.492	30	1	HKEF	
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)[C@H]2c2ccc(Cl)cc2)S1	1648871	AISFHTULNVBVHT-OAQYLSRUSA-N	406.938	5.978	30	1	HKEF	
Cc1ccccc1[C@@H](Oc1cc(OCc2c(C)cccc2C)ccc1C#N)C(=O)O	13558033	AUVIGAAEGZUWRS-XMMPIXPASA-N	401.462	5.267	30	1	HKEF	
N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cccnc1	28903059	TVYVHVQOGZGIBA-UHFFFAOYSA-N	402.284	6.656	30	1	HKEF	
Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(C[C@H](c3ccco3)CC1=O)N2	43060097	GNGGHMGWVRDRIC-BSEYFRJRSA-N	422.887	6.360	30	1	HKEF	
CCCCCCCCCO[C@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	43481988	JIDLBOZHSYJHRV-OAQYLSRUSA-N	422.978	6.023	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@H]1CC[C@H](COP(=O)(O)O)O1	43504099	FBLVGOZJTFGDMJ-TXLWKQMCSA-N	418.555	6.681	30	1	HKEF	
C=CCCC(=O)O[C@H]1C(=C)[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OC)[C@H]4CC[C@]13C2	71330076	ZTTXHIFBLTWADO-BYCYOMRWSA-N	414.586	5.616	30	1	HKEF	
CC(C)(C#N)c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1	139827265	SDWMOLHSKWAFJI-UHFFFAOYSA-N	405.505	5.097	30	1	HKEF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C	238752729	HKMNNTWBKGKUAB-KBKJDGEASA-N	410.730	9.674	30	1	HKEF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587071485	LBSFADXXMNXPAM-JKALECOSSA-N	416.739	6.761	30	1	HKEF	
C=CCc1cccc2nc([C@@H](C)Oc3cc4oc(=O)cc(CCC)c4cc3Cl)[nH]c12	587078126	IGGAYGNKDIUBGE-CQSZACIVSA-N	422.912	6.144	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)n(CC(F)(F)F)c1C)CC2=O	587460852	KMTJPHFYNKBNFR-NRFANRHFSA-N	420.431	5.100	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732069	KMVLFUHIIYDUBD-RCDICMHDSA-N	415.350	5.577	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCc1ccc(Cl)c(Cl)c1	587902690	MBQCOWLYHKMUBU-UHFFFAOYSA-N	417.719	6.634	30	1	HKEF	
COc1ccc(-c2csc(N/N=C(\C)c3sc(-c4ccccc4)nc3C)n2)cc1	1772585223	MRQLPPRQNGPFGU-MFKUBSTISA-N	420.563	6.087	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2cccc(F)c21	1772617699	HRUWZRGZXWRLBR-UHFFFAOYSA-N	410.621	7.199	30	1	HKEF	
COc1cccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)c1	1857764945	VEOAXHOOKKPOEO-DEOSSOPVSA-N	402.471	5.420	30	1	HKEF	
CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)C1CCCCC1	2356305406	TYBVNCMGPYJIPL-PKTZIBPZSA-N	401.615	6.371	30	1	HKEF	
C=C[C@]1(C)CC2=C(OC(C)=O)C(=C)[C@]34O[C@]3(CCCC4(C)C)[C@@]2(C)[C@@H](OC(C)=O)C1	2356337808	CXMZKQKACNYSNC-BCWJEPCDSA-N	414.542	5.015	30	1	HKEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356628858	IGBSLGDQPHOZBX-ZHWCLGAASA-N	412.614	5.634	30	1	HKEF	
CC[N+](CC)(CC)CCC[n+]1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1	13601066	XEOXLXOUZMUILO-KOEQRZSOSA-N	424.416	5.098	30	1	HKEF	
N#CC(CCCN1CCN(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1	22925890	DIMUJAOXZJEAPD-UHFFFAOYSA-N	409.577	5.094	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCC	62238166	GNELXCBXEUEQFS-LJAQVGFWSA-N	424.798	10.530	30	1	HKEF	biogenic
N#Cc1ccccc1CN1CCC(=O)[C@H](C(c2ccc(F)cc2)c2ccc(F)cc2)C1	72104803	BRKDCKOZZMMGML-XMMPIXPASA-N	416.471	5.060	30	1	HKEF	
Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cccc(-c4ccc(C#N)cc4)c3)cc2)ccn1	103294195	BMQWUHSGYNFQJZ-HXUWFJFHSA-N	417.512	6.338	30	1	HKEF	
C=CC[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/C(C)=C/C=C(\C)N=C)OC)OC)OC	238742722	TWZMSGCRVQUAAE-MRHINEGBSA-N	407.595	5.290	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21	255204776	CYMSAIHZYKEMJW-LXYFBNRASA-N	410.686	7.843	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCc1cc(OC)cc(OC)c1OC	299852702	WNJLPMDHKHMDJZ-KHPPLWFESA-N	404.635	7.902	30	1	HKEF	
C[C@@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129492	LKAKONQNDDNJJL-BYPYZUCNSA-N	415.700	5.311	30	1	HKEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587190415	IPWFNSDCIQWNGT-SECBINFHSA-N	410.193	5.356	30	1	HKEF	
C=CCOc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587590267	BIQUMRLJABPCLW-SQHAQQRYSA-N	424.452	5.813	30	1	HKEF	
COc1cccc(SCC(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c1	587919135	GTEQWGCVBJEUDM-UHFFFAOYSA-N	422.933	5.732	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(Br)s2)s1	587920574	ICDSKZIZLCSPAH-UHFFFAOYSA-N	409.757	6.301	30	1	HKEF	
C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963190387	NHRMXAWVQCLEEK-RQADYFSKSA-N	417.553	5.034	30	1	HKEF	
CC(C)(C)[C@]1(Cc2nc(O)cs2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963199282	XIMDAZPZHPYJPX-BWKNWUBXSA-N	417.578	5.456	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356414580	LIPMGZATIJYXNG-OVUHRKAWSA-N	424.669	6.900	30	1	HKEF	
C=C(C)[C@@H]1C[C@H](O)[C@]23CC[C@]45C(=O)O[C@]12[C@]34CC[C@@H]1[C@]2(C)C=CC(C)(C)[C@H]2CC[C@]15C	2356599503	CGJBZZJDYHXUIM-GCPWTLEQSA-N	422.609	5.434	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@@]2(C)[C@]2(C=CC(C)(C)O2)O1	2356684726	VTNOKOSQUMVJHM-OYUWMTPXSA-N	422.565	5.909	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CCC(C)=CCn1c2cccc(=O)c-2nc2ccccc21	2356689832	APNRZHLOPQFNMR-NRFANRHFSA-N	400.566	6.610	30	1	HKEF	
Oc1ccc(Cl)cc1/C=N/C[C@@H]1CCC[C@@H](C/N=C/c2cc(Cl)ccc2O)C1	28709187	JALUKCXSSFCTKD-LMAQFAKYSA-N	419.352	5.749	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2c(F)cccc2F)c(Oc2cccc(C(C)C)c2)n1	72181903	FAXCJAWWIJKFLO-UHFFFAOYSA-N	411.452	5.510	30	1	HKEF	
N#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)nc2ccncc2c1O	73310293	VHBHGRJDLFMVBX-UHFFFAOYSA-N	407.351	5.440	30	1	HKEF	
CC1=C2C[C@]34CC[C@@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1[C@H](CCCO)CC[C@@]12CN2C4	85548199	HRDGEDNOAFFCQX-YLGWJMNJSA-N	407.642	5.560	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCCC	85831527	UCRIYJGAQPNYAP-RRPNLBNLSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255253070	OGZFTYMLHGZVCH-AUZHTAODSA-N	416.646	5.683	30	1	HKEF	
Cc1ccc(CO/N=C2/C(c3c[nH]c4ccc(F)cc34)=Nc3ccc(F)cc32)cc1	299864197	QTMRFYTWWHVCPQ-RMLRFSFXSA-N	401.416	5.810	30	1	HKEF	
CCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587521752	FXGZKVIHJIQFDB-NDEPHWFRSA-N	404.594	7.567	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4cccc(C)c4)cn3c2)cc1	1911571453	BVAJLFNOLTUWRY-QFIPXVFZSA-N	424.500	5.470	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(N)C1=O	2356795526	MEBKDFRQMJTYET-DVBYZVISSA-N	412.618	5.900	30	1	HKEF	
CC[C@H](C)c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1	28261841	DDQCOXUFVDAQBK-DPVPXGBESA-N	424.512	5.733	30	1	HKEF	
CC(C)=C[C@@H]1C(=O)C(C)=C[C@H]1C/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1	34576179	NDNRSEWGNFSFQF-OBGZPPDCSA-N	408.582	6.629	30	1	HKEF	
C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CCCC1)CC2	36479713	DGLNDJQIEOYZOM-UHFFFAOYSA-N	419.613	5.248	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC[P@](=O)(O)O1	43532730	RECPERJVACZKAR-NRFANRHFSA-N	418.555	6.765	30	1	HKEF	
CC1=CC(=O)C2=C(C)[C@@H](O)C[C@H]3[C@@H]([C@@H](C)CC/C=C(/C)C(=O)O)CC[C@]3(C)C[C@H]12	85552365	URTLRCMSNCFBBU-PGZXSQOXSA-N	400.559	5.083	30	1	HKEF	
O=C1C(O)=C([C@H](Sc2ccc(Cl)cc2)c2ccccc2)C(=O)c2ccccc21	95593734	KHVXNXXUVXFLTC-HSZRJFAPSA-N	406.890	6.065	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118937313	HYALICAWDSDCPS-OIIXJUIMSA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]23C)O1	238761757	PKNLEHJRRPUQDE-QCIYFODSSA-N	406.563	5.131	30	1	HKEF	
CCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	299807928	DXPFPAOVLUSNDZ-QRRSRLRXSA-N	402.575	5.118	30	1	HKEF	
CC(C)Oc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587874602	CTMHTDWAMOYIOD-UHFFFAOYSA-N	424.755	5.339	30	1	HKEF	
Cc1cc(C)cc([C@]2(C3CCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963197054	XUSARIOGPUTGCF-URLMMPGGSA-N	406.573	6.470	30	1	HKEF	
CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CC2CCCCC2)cc1	1772608221	WYWDUGJIRMWJAZ-BIFPGVLTSA-N	405.567	5.828	30	1	HKEF	
COc1oc2cccc(C)c2c(=O)c1[C@@H]1OC(C(=O)CC(C)C)=C(C)[C@@H]2CC[C@H](C)[C@@H]21	2356435975	WBPWUISPBMHPLX-FLMDEPPBSA-N	424.537	5.733	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c(C(=O)C=Cc3c(O)cccc3O)c2O)O1	2356535771	ADQVUIXAWSHKOY-RUZDIDTESA-N	422.477	5.316	30	1	HKEF	
CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356805236	VGJTXGHBABVZAB-MPWFCOHESA-N	408.670	7.929	30	1	HKEF	
CN1OC[C@@H]2CN(Cc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21	61942306	OZKNHQWFYIARIH-QKDODKLFSA-N	409.533	5.034	30	3	HKEF	
COc1ccc([C@](C#N)(CCCN(C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC	13556925	CZRDCLXUOGCSMH-GRWQEQDASA-N	424.629	5.802	30	1	HKEF	
Cc1ccccc1CO[C@H](c1ccc(C#N)c(-c2ccccc2C)c1)c1cncn1C	28354384	OSUJGMDXLAQUFC-HHHXNRCGSA-N	407.517	5.882	30	1	HKEF	
C=C(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C	33820645	ACJNSKMSASXJHM-FHDFVMASSA-N	414.630	5.481	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OCn1oc(=O)c2ccccc21	43409516	LZHXZAAXMJBPOR-UHFFFAOYSA-N	403.563	6.577	30	1	HKEF	
S=C(N/N=C/c1cc2cccc(Cl)c2nc1Cl)NC1CCCCCCC1	72108035	INDFODVGUAPELK-WSDLNYQXSA-N	409.386	5.453	30	1	HKEF	
CC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@H]2c1ccc(-c2ccccc2)cc1	95576904	CFGVSMCXBNOUBB-MZNJEOGPSA-N	401.506	5.131	30	1	HKEF	
CCOc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@@](C)(CCC=C(C)C)O3)cc1	95586618	GXBNHMMRXOLKBC-RQFVKHKJSA-N	418.533	6.598	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	103522691	PWKSLQZKBCPMME-UKIMGNQXSA-N	407.897	5.715	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	103993076	PVZYSNGFBAZPMY-KAKMCVKYSA-N	404.304	5.066	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CC)CCCO)C[C@H]1O	169346880	UFMQDCNQCUYRNR-XDEVHWLRSA-N	416.646	5.562	30	1	HKEF	
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2)c1	169977642	ASVLDDHANXGBOE-UKTHLTGXSA-N	419.685	5.648	30	1	HKEF	
CC[Si](C#C[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	195479112	LDDRMSBZNTZRTP-ITLKMZFASA-N	424.701	6.277	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587728735	AYAXCBMZJXRYDJ-LFVRLGFBSA-N	421.313	5.750	30	1	HKEF	
C=CCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc21	587733013	NJLJXFDHYMIUGM-GTJPDFRWSA-N	417.297	5.492	30	1	HKEF	
C[Si](C)(C)C#C[C@]1(Cc2ccccc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962711802	QEQMYDHLBWFZPR-BWKNWUBXSA-N	423.673	5.508	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ncc(Br)s1	963196636	XPSWWLXNSHVCNC-PKOBYXMFSA-N	410.340	5.118	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)[C@H](C)CC)[C@H]1OC(=O)[C@@H](C)CC	2356575180	DTILZURXFHKQKD-KAGAWLPWSA-N	420.590	5.120	30	1	HKEF	
CC=C1C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CC(C)=O)CC[C@]4(C)C3=CC[C@@H]2C(C)(C)C1=O	2356593661	SKHNEXWRHKHJFZ-KBRPNEJPSA-N	424.669	7.332	30	1	HKEF	
C=C(C)[C@@](C)(O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356723785	TZBRTFZJHPIVQV-SZXOVQPSSA-N	414.674	6.670	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](CC[C@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O	28526738	ROIZTYQVPMCCRV-YRQHKYRQSA-N	400.603	6.112	30	1	HKEF	
CCCCCS[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	40421266	MBTXYJDTLGOCMH-HXUWFJFHSA-N	402.556	5.658	30	1	HKEF	
COC(=O)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	40891611	SPYDBHQUKUZVQJ-KCTBVFCJSA-N	410.598	5.912	30	1	HKEF	
C=CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCC)cc1	43599005	WDUGQHUTEBBWSF-UHFFFAOYSA-N	401.635	7.923	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C	66262657	XNNFSCUGVQFHNA-KLARHEOWSA-N	412.658	6.878	30	1	HKEF	in-vitro
N#Cc1c(-c2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)nc1N1CCCCC1	95592249	DXBAEBHNACPKPL-UHFFFAOYSA-N	424.335	6.056	30	1	HKEF	
C/C=C(\C)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O	100076927	CEPGYONTKGWENW-QIGLBIQCSA-N	410.510	5.373	30	1	HKEF	biogenic,in-vitro
CCC1=C(O)c2c(oc(-c3c(OC)ccc4sccc34)cc2=O)C(CC)(CC)C1=O	102814406	KRVIEFRWMSHACJ-UHFFFAOYSA-N	424.518	5.850	30	1	HKEF	
COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2	135999438	XQHSUPFWQCTNGV-RUDMXATFSA-N	403.522	5.349	30	1	HKEF	
COc1c(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c(Br)c2occc12	169354111	AEVXTPKABZQXGG-QPJJXVBHSA-N	407.647	5.459	30	1	HKEF	
COc1ccc(-c2csc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2)cc1	261177497	VGRFYJSKFVUNCZ-MFKUBSTISA-N	415.518	5.844	30	1	HKEF	
CCOc1ccc2c(=NN=Cc3c4ccccc4cc4ccccc34)cc(C)[nH]c2c1	299807372	AXNKNEIXZRBGBW-UHFFFAOYSA-N	405.501	6.116	30	1	HKEF	
C[C@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129327	ICYQBXDDNZFIFZ-UWTATZPHSA-N	418.675	5.454	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccccc3C#N)o2)N1	587729372	CIOOEHYSUHPCGV-QKVFXAPYSA-N	411.274	5.343	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587809781	BDOZHCCVZOHYFZ-SBUREZEXSA-N	418.394	6.727	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)c(F)c1	587893164	VSJHOTYWWXYEOQ-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
COc1cc2c(cc1OC)[C@@H](c1ccc(-c3cccc(C#N)c3)s1)N(C)[C@H](C)C2	962619581	FLZRQKWGKDDDAH-MYYSRTQBSA-N	404.535	5.270	30	1	HKEF	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(F)c(F)c3)C[C@@H]12	1857594904	GCKZDVFAFTUBQJ-POQIFVJOSA-N	424.487	5.798	30	1	HKEF	
CC(C)=CCCC1=C[C@@H](CC(C)=CCCC(C)=CCC2=CC(=O)C=C(C)C2=O)OC1=O	2356510872	PRJQMQHHBMRRQA-RUZDIDTESA-N	422.565	6.062	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2[C@H](O)CC[C@H](C)[C@]3(C)[C@H](O)C[C@H](C)[C@H]([C@H]1c1c[nH]c4ccccc14)[C@H]23	2356587885	AZXKODIVRGPBNU-IBKYSXDJSA-N	421.625	5.894	30	1	HKEF	
C=C(C)C=CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356770037	UXNDUVPYZXAOAN-LIIHPMGPSA-N	424.713	7.945	30	1	HKEF	
CO/N=C(/OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1	603577	YXIAKADBIZQTQI-XTCLZLMSSA-N	423.509	5.309	30	1	HKEF	investigational
CCOc1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1OCC	36382769	WUSYBEQFPKYTNQ-UJKQFUEXSA-N	422.528	6.953	30	1	HKEF	
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCCCc1ccccc1	40864406	AIRKZSFXPNZQKQ-XMMPIXPASA-N	414.567	5.399	30	1	HKEF	
Cc1ccsc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1	64503914	JFFMUUXNAZLAAX-UDWIEESQSA-N	419.398	7.521	30	1	HKEF	
O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2cc(F)ccc2F)cc1	72178985	PWIBDWSIWBCRFY-KGVSQERTSA-N	417.415	5.021	30	1	HKEF	
C#C/C=C\C/C=C(/C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@@H](C)CCCC(C)C)[C@@H]1CC(=O)O	95552390	VEPZREHRBWSPJV-VBVBENGESA-N	412.658	7.508	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC=C3[C@H]2CCCC3(C)C)C1=O	102030007	NAXWCXIIGZMBKS-IIKBXZHJSA-N	413.602	5.659	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br	103523835	FVUQETCGVJNFKD-GMQRBVGNSA-N	418.331	5.457	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(C(F)(F)F)cc1	103529002	HDTULLMEAKLQJR-VJWQYWRGSA-N	413.395	5.677	30	1	HKEF	
C=C(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)[C@H](CC[C@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255208537	DXRQGUZNECLSAC-UAQTZHBVSA-N	412.702	7.635	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257397241	CMQUSRGUOMCHOZ-KUWRYKAQSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	299807696	GRMNIFYZNANARN-RUPJSFKTSA-N	415.662	6.829	30	1	HKEF	
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1C#N	473090774	AGMRIIWCCCMAFW-UHFFFAOYSA-N	410.424	5.183	30	1	HKEF	
N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5ccccc5)CC4)c3)cc2c1	618011820	XYIJEINEBCQAAS-UHFFFAOYSA-N	406.533	5.465	30	1	HKEF	
CCC(C)(C)[C@]1(c2ccc(C#N)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962692566	BXVQHJUCNPURAL-NLFFAJNJSA-N	408.586	5.741	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	2356316943	FADCOUQPHXGWQS-CIHYTJGISA-N	416.646	5.683	30	1	HKEF	
CC(=O)C=CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356643430	SRSDDLZWQZWBBZ-SAWOSYNPSA-N	424.669	7.166	30	1	HKEF	
O=C1C[C@](CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1cccs1	6579619	WIGPOLKABVIRKC-HSZRJFAPSA-N	408.544	6.085	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1)CC2=O	14813224	HWMUITXPRSEDHI-MBSDFSHPSA-N	422.521	5.904	30	1	HKEF	biogenic
CC(C)OP(=O)(OC(C)C)/C(=N\c1ccccc1)NNc1ccc([N+](=O)[O-])cc1	17218365	VKNHYBZDZGQMPB-UHFFFAOYSA-N	420.406	5.242	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccccc2F)c(Oc2cccc3c2CCCC3)n1	72142423	GEWXVFFLBXVSPD-UHFFFAOYSA-N	405.473	5.126	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](n4ccnn4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	141109966	DKCMNJGYZZDZKD-DFWFRCERSA-N	414.553	5.050	30	1	HKEF	
CC#Cc1cncc(-c2csc([C@@H]3C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)c1	221390421	JHXBUZHKTRBUPU-HKUYNNGSSA-N	408.552	5.020	30	1	HKEF	
C#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1	299860921	JYXMWSBUZKPSJS-UHFFFAOYSA-N	406.898	5.146	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587405198	JRIIIGQKHZYVAJ-QHCPKHFHSA-N	415.662	8.173	30	1	HKEF	
C=CCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc21	587734456	RRHXWFNHGNXUGP-LAJNKCICSA-N	417.297	5.492	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N=Nc2ccccc2)cc1	587886835	ZZUPMMCJZWICIN-UHFFFAOYSA-N	422.315	6.119	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c(NC(=O)c2cccc(C#N)c2)c1	587903990	XYJSCRKBDKBDPG-UHFFFAOYSA-N	400.865	5.181	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccnc(O)c2[nH]1	587964537	BPEWOHHGWOCWQD-ZIIFMGCCSA-N	409.574	5.600	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356799144	UBFNCXLIGOZQPE-USBBFDQTSA-N	414.674	6.526	30	1	HKEF	
CCCCCCCCC=CC1=C(C)C(C=CCCCCCCCC)=C2CCCN2[C]1C	2356825212	DPVSNRRQKHPYLR-UHFFFAOYSA-N	424.737	9.832	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(CCc2ccc3ccccc3n2)cc1)C1CCCCC1	13557878	ILOXJISMJVJKHG-HNXXGLCESA-N	416.521	5.728	30	1	HKEF	
COc1ccc2ccccc2c1/C=N\N=c1\cc(C)[nH]c2cc(C(F)(F)F)ccc12	64608379	VGJADZWVMMDJSF-WKIKZPBSSA-N	409.411	5.592	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1	72184085	TUMQAEUNSZXODX-DOTOQJQBSA-N	413.587	5.844	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC	85972867	VOFOBCHAHRPERJ-BGPYFAOKSA-N	422.738	9.420	30	1	HKEF	
C=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1	95573135	YHHOJYNEDNTXPM-MVMYERTDSA-N	410.561	6.570	30	1	HKEF	
CCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC	95587257	JKMJFGQQRJLHTQ-JXMROGBWSA-N	422.477	5.100	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C[C@@H]5CC[C@]43C)[C@@H]2C1	238772538	AAKOISDNEXEACD-UAOZHOKUSA-N	412.658	6.712	30	1	HKEF	
C=CCc1cccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c12	586998303	IIYUESOZRLKXOU-UHFFFAOYSA-N	419.322	6.300	30	1	HKEF	
Fc1c(F)c(F)c(/C=C/c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c(F)c1F	587134567	MZPLWHQNQSFIOT-OWOJBTEDSA-N	412.667	6.101	30	1	HKEF	
CC1(C)CCC2=C(O1)c1ccccc1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O	587534421	DRIBDGLREXDDEE-MHZLTWQESA-N	414.501	5.309	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587733924	PZIJGTCLPDUTRH-QKFKETGDSA-N	421.313	5.750	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#Cc2ccccc2)(c2ccccc2)N1	587815771	QBDXDMVVCBFCFP-BXKMTCNYSA-N	420.325	5.418	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#Cc3ccccc3)c2)N1	587817939	FQSHVRJPINZKQM-VOIUYBSRSA-N	420.325	5.612	30	1	HKEF	
CCCCCCCCCC[C@]1(c2c[nH]c(C(N)=O)c2)NCCc2ccc(F)c(C)c21	962088205	DEYMBLLYSVZMQN-RUZDIDTESA-N	413.581	5.481	30	1	HKEF	
C=C[C@@]12CC[C@H](C(=C)C)[C@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](C)CC[C@]43C)[C@H]1CC2	2356405671	AKUYURNRLXSOLV-QVGSVIFDSA-N	422.741	9.076	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356588979	NYWZDGGKTLARLX-CDZSUCCGSA-N	400.691	7.635	30	1	HKEF	
CC(C)=CCc1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c(CC=C(C)C)c(O)c1O	13366578	DGOXJSOLPSTJOD-FBHDLOMBSA-N	422.477	5.143	30	1	HKEF	
N#CC(CCCNC1c2ccccc2-c2ccccc21)(c1ccccc1)c1ccccc1	13556950	DYOMFSIHDFSXIH-UHFFFAOYSA-N	414.552	6.636	30	1	HKEF	
CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CC#N)c2)CCCC1	13736867	ONLCSSIFYPRBEL-UHFFFAOYSA-N	417.597	6.633	30	1	HKEF	
O=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=C2OC[C@@H]3CO[C@]2(O3)c2ccccc21	45191081	ABQBUXPPPFZVDX-BEQXPMNGSA-N	422.908	5.363	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	86050753	QMTTVPWWUFDPNG-UHFFFAOYSA-N	422.738	9.527	30	1	HKEF	endogenous,in-man
C[C@H](CCC=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C	95919417	GUPIXAPMSOUQDQ-IBGZVUSSSA-N	400.647	6.402	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)COP(=O)(O)O	137190132	ZKHUPQDOUPORJL-JPMGXVIASA-N	419.543	5.638	30	1	HKEF	
COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4cc(Cl)c(F)cc4c3C#N)c2C)cc1	587631143	HTHNEBRLFTUHEB-UHFFFAOYSA-N	421.859	5.693	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587815083	XZSJILATSZWWKX-UZUQRXQVSA-N	418.394	6.727	30	1	HKEF	
CC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587816468	YPQNMMQDRMCJAL-JARCCVQOSA-N	402.307	5.010	30	1	HKEF	
C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772597179	QRHCYCFNSHGKIN-DBKPWHPSSA-N	416.653	7.005	30	1	HKEF	
C=CCCCC=C(C)[C@@H](OCc1ccc(OC)cc1)[C@H](CCC=C(C)C(N)=O)OC	1857623237	YWGOIDINQSMEMC-BJKOFHAPSA-N	415.574	5.110	30	1	HKEF	
C=CCCCC=C(C)[C@@H](OCc1ccc(OC)cc1)[C@@H](CCC=C(C)C(N)=O)OC	1857623238	YWGOIDINQSMEMC-DNQXCXABSA-N	415.574	5.110	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@@H]1C=CN(Cc3cccc(F)c3)C=C1C(C)=O)C2=O	1857629683	FSRCSQIYHAMNKX-SFTDATJTSA-N	419.496	5.088	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356575046	ZBDCBYOOVMXUHB-CTLSUMPASA-N	424.625	6.650	30	1	HKEF	
COc1ccc(/C(=N\c2ccc(OCCN3CCCC3)cc2)Nc2ccccc2)cc1	27181842	UCLVBWLWTYCMPZ-UHFFFAOYSA-N	415.537	5.360	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	27299033	BJYLYJCXYAMOFT-JVNKFCEXSA-N	416.646	5.561	30	1	HKEF	
CCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C	36350059	GZNARFMLRSPFEM-UHFFFAOYSA-N	403.607	6.946	30	1	HKEF	
COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c1ccc(O)c(CC=C(C)C)c1	36375225	XQDZOCHQAMZEKZ-UKTHLTGXSA-N	406.522	6.020	30	1	HKEF	
CC(=O)C1=C(O)S/C(=C\c2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1=O	44201913	WEKSVIVXECCEQK-SXGWCWSVSA-N	406.381	5.513	30	1	HKEF	
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1	66066398	IAEGEBQBPTWKEV-LREOWRDNSA-N	417.505	5.149	30	1	HKEF	
N#Cc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1	71295019	SUYMXWWVZPSPFC-UHFFFAOYSA-N	415.626	7.291	30	1	HKEF	
C=C(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21	71318913	IJZGBQZJIZOIMQ-RTBURBONSA-N	418.320	5.102	30	1	HKEF	
C=CCn1c(=O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc2cc(C)ccc21	84713586	VKNDRATXMUNGRY-RUZDIDTESA-N	411.505	5.082	30	1	HKEF	
C=C1CC/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	142509228	QWDHWPRHJSQLLA-JPXJBNBRSA-N	400.647	6.734	30	1	HKEF	
CCCCCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@](O)(c1ccccc1)C1CC1	198937533	JXUXINDCQIGDHH-ZDXMMURSSA-N	412.423	6.593	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC	215527171	OCBRRJSHSGQZCS-XGHIWDJFSA-N	420.722	9.484	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccccc1Cl)N[C@H]2c1ccccc1Cl	299811306	IAAYFIPBUCNVKG-OXKOOJOMSA-N	403.353	6.188	30	1	HKEF	
C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	299848523	JVQNVPQGUYDNCV-VRVMEFADSA-N	412.562	6.176	30	1	HKEF	
C=CCc1cccc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc12	587005092	MPQBVSIDZZVHIS-UHFFFAOYSA-N	423.152	5.866	30	1	HKEF	
N#Cc1cc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2cc1C(F)(F)F	587135264	WLXQJQIPFJIVPS-OWOJBTEDSA-N	403.232	5.319	30	1	HKEF	
Cn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)cn1	587625925	MYEWSRKSZPXRCG-UHFFFAOYSA-N	411.252	5.054	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc2ccc(NC(=O)OC(C)(C)C)nc12	587911784	RBTFQSNGXPGKIF-UHFFFAOYSA-N	408.885	5.644	30	1	HKEF	
CC(=O)Nc1ccc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1	1911581005	ZLYWHRDYLVWLDP-UHFFFAOYSA-N	409.488	7.095	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@@H]1C	2356402873	UAFCVPLVXKYOIO-FZCSQUQISA-N	422.697	7.721	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356468330	XRXZKBAAJAKIMB-DBEWXHMISA-N	408.626	6.430	30	1	HKEF	
C=C(C)[C@H]1Oc2ccc(COC(=O)c3ccccc3)cc2[C@@H]1OC(=O)c1ccccc1	2356469855	DFUUNJHFYJYJSG-RPWUZVMVSA-N	414.457	5.279	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C=O)[C@H]3CC[C@H]4[C@](C)(CC[C@H]5C(C)(C)CCC[C@]54C)[C@]3(C)CC[C@H]12	2356601362	TWUZFIHVFUZPDD-YCAXYGQISA-N	424.713	8.233	30	1	HKEF	
Cc1ncccc1/N=C/c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1	13487729	RADXWURZXRKJON-OPEKNORGSA-N	413.333	6.006	30	1	HKEF	
CCCCCCC/C=C\CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	43285433	BFRGODJEGSKPQF-KTKRTIGZSA-N	417.634	7.055	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H]1O[C@H](COP(=O)(O)O)CS1	43504244	LZHKSGZWRUZMON-MOPGFXCFSA-N	410.557	6.035	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](C)O)cc1	49589141	GFLRNRHCGAEDOA-QHCPKHFHSA-N	419.650	7.117	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C(=O)O)C(C)C	58590550	JHPMFVKZPIBTMK-PBWAOFFKSA-N	424.625	6.604	30	1	HKEF	biogenic
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@@H](C)O)C[C@H]1O	66251992	SWWBPPHPGINSED-JWHSEANYSA-N	402.619	5.315	30	1	HKEF	
Cc1ccc(S(=O)(=O)NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1	68582175	AECRQYKOEVVOSN-UHFFFAOYSA-N	419.333	5.033	30	1	HKEF	biogenic
COc1ccc(/C=C/C(=O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C3)cc1	84728626	JCKMDSABEHAUTH-RVDMUPIBSA-N	414.501	5.884	30	1	HKEF	
C=C(C(C)C)[C@@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118923999	IVHZYYGBCBDXDY-KLHXSYGBSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCC(C)(C)[C@@H](C)OC(=O)c1c(O)cc(C(C)=O)c(OC)c1OC	205384213	FVVUPYMCVQFGPH-QGZVFWFLSA-N	422.562	5.934	30	1	HKEF	
COc1cc2cc(C(=O)C3=CC[N@+](C)(Cc4ccccc4)CC3)sc2cc1OC	261174492	UOILNRQOHGAVRN-VWLOTQADSA-N	408.543	5.078	30	1	HKEF	
N#Cc1cc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c2cc1C#N	587011378	NZBSVGSVYNSWAL-UHFFFAOYSA-N	412.499	6.073	30	1	HKEF	
CCCCOc1ccc(C=Nc2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)cc1	587214026	VFERDVLWXJDCCJ-UHFFFAOYSA-N	406.529	6.930	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329212	CNWVILHIPHBQSJ-KIFXHHALSA-N	405.400	5.095	30	1	HKEF	
COc1cccc([C@]2([C@H](CC#N)c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1	587386641	KXLMCLMNFUSKNN-GJZUVCINSA-N	412.489	5.144	30	1	HKEF	
CC(C)(C)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885643	AOSPXGAVUDWQGM-UHFFFAOYSA-N	404.337	5.129	30	1	HKEF	
CC1=C(C/C=C(\C)CC/C=C(\C)CNc2ccc(F)cc2)C(=O)c2ccccc2C1=O	1772620194	HHAHBJOBFMBPHF-YBAQAESASA-N	417.524	6.696	30	1	HKEF	
C=C[C@]1(C)C[C@@H](C=C(C)CCC=C(C)C(=O)OC)Oc2oc3cccc(C)c3c(=O)c21	2356505949	VELNRMVWVLBTKY-NIYFSFCBSA-N	422.521	5.542	30	1	HKEF	
C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C(O)=C(\CCOC(C)=O)COC(C)=O	169368859	GHEZUFGKDWCGSM-UKEMKFSGSA-N	406.563	5.504	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328416	AJDBXPIKRCWRKN-DSZWUSLFSA-N	419.427	5.475	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3ccc(Br)cc3c2c1	587907857	VUVFSTAUJMXAPH-UHFFFAOYSA-N	410.698	6.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(-c3cc(Cl)ccc3O)nc2c1	587910219	PDMSLXCLVWBIMD-UHFFFAOYSA-N	410.260	5.046	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3=O	2356426724	HSRKDEUTHACTMM-NTHZKTMRSA-N	424.625	5.833	30	1	HKEF	
N#CCCN(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cc2ccccc2o1	72141057	WVEDHVSWYHSFJV-RUZDIDTESA-N	415.537	5.339	30	3	HKEF	
CN1CCCC[C@H]1Cn1cc(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc21	13672814	ZUFOUOSXCFGRDF-FQEVSTJZSA-N	407.517	5.381	30	1	HKEF	
Fc1ccc(-c2nc(SC(F)(F)C(F)(F)F)[nH]c2-c2ccc(F)cc2)cc1	28218131	DKBDTFRDUFGPDR-UHFFFAOYSA-N	406.326	6.269	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c(OC)c1	28475557	IOHMUCKWJLWCHZ-RVDMUPIBSA-N	402.450	5.244	30	1	HKEF	
Cc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2	43120338	OREFUBXSLGMOSZ-HSZRJFAPSA-N	410.920	6.544	30	1	HKEF	
CC1=CC(=O)C=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O	86051964	KUDHDCJQLSZICW-UOFXASEASA-N	400.647	7.786	30	1	HKEF	
C#CCNC(=O)Nc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1	586996878	QQUMXSKSZHPFRI-UHFFFAOYSA-N	417.468	5.176	30	1	HKEF	
C=CCc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12	587028430	YDHCHQZEAUJYMM-JBACZVJFSA-N	405.567	5.428	30	1	HKEF	
CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2	587400686	NKNVLCMNBRGDOJ-DHLKQENFSA-N	406.526	5.319	30	1	HKEF	
C=C1Nc2ccccc2C(=O)N1c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587908131	UPLGVGLTEBLMHZ-UHFFFAOYSA-N	400.865	5.292	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(Cl)c1I	587918030	YIAIUNPYJRTAOY-UHFFFAOYSA-N	417.073	5.315	30	1	HKEF	
CCOC(=O)c1sc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cc1N	587918731	GUJSAFVJCUVLSS-UHFFFAOYSA-N	411.910	5.236	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)C3=CC[C@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@@]54[C@@]3(C)C(=O)C[C@@H]12	2356395474	PZLVBUOJKJVNND-YSBPEQLXSA-N	406.522	5.008	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	2356431930	KPHSEIXOJZXLJE-HJLAMUIOSA-N	410.686	7.987	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c(C(=O)C=Cc3cc(O)ccc3O)c2O)O1	2356483114	XCEZBQHYBPOJIV-RUZDIDTESA-N	422.477	5.316	30	1	HKEF	
CCCCCCC[C@H](CC=CCCC(=O)NCCC[C@@]12O[C@@H]1CC=C(C)C2=O)OC	2356697537	TZKDBWFPJPESAO-TZBSWOFLSA-N	419.606	5.042	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	1530387	HHXYJYBYNZMZKX-CMCGXILPSA-N	410.730	9.054	30	1	HKEF	
COc1cc(NCCC#N)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1	40972369	AWJVZHUUJZRSGV-UHFFFAOYSA-N	401.388	5.689	30	1	HKEF	
CCCCCCCCCCCCCCCCSC[C@H](C[n+]1ccsc1)OC	43100884	OXPLIBLLHIPVPY-QHCPKHFHSA-N	414.745	7.265	30	1	HKEF	
CCCCCCCC/N=C/N1CCC([C@H](c2ccccc2)c2ccc(O)cc2)CC1	43443075	XBTWVFUQSUPGLB-RZKHXNMOSA-N	406.614	6.625	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@H](COCC[N+](C)(C)C)OC	43781023	BVLYTVOAHYTDIR-RUZDIDTESA-N	416.711	6.222	30	1	HKEF	
CCC(CC)C(=O)/N=C(\Nc1ccc(Cl)c(Cl)c1)Nc1nccn1C(C)(C)C	72116907	CXKBARGGKTTYOC-UHFFFAOYSA-N	424.376	5.788	30	1	HKEF	
COc1cccc(-c2nc3ccc(/N=C(\O)c4cccc(C(F)(F)F)c4)cn3n2)c1	82079327	JSSFPABLSIXBKO-UHFFFAOYSA-N	412.371	5.060	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O	111466610	CHPNWWIYWJBRKU-TWJOJJKGSA-N	410.727	9.411	30	1	HKEF	
COc1cc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)ccc1O	169306802	AXUJISYZECJAMF-UHFFFAOYSA-N	418.456	5.287	30	1	HKEF	
[C-]#[N+]c1cc(C#N)cc([N+]#[C-])c1-c1nc2ccnc(Nc3cc(C)nc(C)n3)c2s1	169701532	OYQGWYBFFRWTPQ-UHFFFAOYSA-N	408.450	5.482	30	1	HKEF	
C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C	255219875	INGQVDPVKKTMHJ-MDZUPCNOSA-N	400.647	6.569	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C	255272817	VEVKLOLYYQLRRV-ITQBAGMNSA-N	424.713	8.233	30	1	HKEF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257468341	KVJVJJWIEXCECB-FCCJFFINSA-N	416.646	5.540	30	1	HKEF	endogenous,in-man
FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1	587093378	LXJIRUFSLWZZCV-UHFFFAOYSA-N	400.204	5.028	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1	1772630158	IJNJPULJFUPMCE-HXUWFJFHSA-N	404.531	6.193	30	1	HKEF	
Brc1ccc(-c2csc(N/N=C/CSc3ccccc3)n2)cc1	1857598358	UKAOXPJDWHIACQ-VXLYETTFSA-N	404.358	5.763	30	1	HKEF	
COc1ccc([C@H]2c3c(ccc4ccccc34)OC(=N)[C@@]2(Br)C#N)cc1	1857612488	QZVOKKYSHIPQHB-PZJWPPBQSA-N	407.267	5.007	30	1	HKEF	
C=C(C)C(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356386620	QBELBHLXULBXFK-PUOSOPSVSA-N	410.598	5.875	30	1	HKEF	
C=C[C@H](C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356761934	NIWINMARCLDUPJ-HBJJXLPESA-N	412.702	7.801	30	1	HKEF	
N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c([C@H](O)C3CCCCC3)c2c1	13859741	PIUHUQXQJKKLJA-MUUNZHRXSA-N	406.529	6.759	30	1	HKEF	
COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O	58563744	BHHDBWXURVOBCU-OAQYLSRUSA-N	423.900	5.092	30	1	HKEF	
CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C(C(C)C)C=N3)c2)[o+]1	85624424	FMYWYTLGLBWHSF-DEOSSOPVSA-O	410.534	5.051	30	1	HKEF	biogenic,in-vitro
Cc1n(Cc2cc3ccccc3o2)cc[n+]1[C@@H](C(=O)c1ccccc1)c1ccccc1	96930229	ZPSHNDWBZPXVMH-AREMUKBSSA-N	407.493	5.351	30	1	HKEF	
CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)c(Cl)c1	103180459	DTPAKZKQFFMMND-HKCAPPADSA-N	416.308	5.869	30	1	HKEF	
C=C(C)/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C/C1	103571652	CZECWCCJJGKHQY-HTUQZAOUSA-N	400.559	5.209	30	1	HKEF	biogenic,in-vitro
CC(C)C/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	137575679	YTLQRBJEPAFTKT-VYLALNCBSA-N	412.614	5.236	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCc1ccccc1	139468180	MGPABNIRLWRQFF-UHFFFAOYSA-N	400.735	10.441	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)C5=CC[C@]43C)[C@H]2[C@@H]1C	238786434	YFILOVOZDBXTAF-GWXOGLNCSA-N	422.697	7.865	30	1	HKEF	
C[C@H](C#N)c1cccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1	587186931	ARHKWGLIFSTDQY-SECBINFHSA-N	410.193	5.518	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(c1ccc(C#N)cc1)CC2=O	587466218	JMNYQKCLQSDGQX-RUZDIDTESA-N	401.437	5.264	30	1	HKEF	
CCCCCCCCCCCC[C@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21	2356338380	VZXAIRMXVWXOBQ-RUZDIDTESA-N	418.577	8.205	30	1	HKEF	
CCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](O)CCCCCCC	2356521255	PMWHJUYDRMLASR-YADHBBJMSA-N	414.627	6.405	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356651801	CMMUMPUVMQKMLU-IWSSGQGTSA-N	410.730	9.054	30	1	HKEF	
CCCCCCCCCCCC[C@@]12O[C@@H](CCCCCC(=O)O)[C@@H](CC[C@@H]1O)O2	2356720842	LHIHPWQSBJXWDE-KHUIQGCPSA-N	412.611	5.968	30	1	HKEF	
C=C(C)/C=C1/[C@@H](Cc2ccccc2)N(CC2CC2)C(=N)N1C(=O)OCc1ccccc1	203471472	MNRMWIIBGOIWKD-NEAKCACRSA-N	415.537	5.357	30	3	HKEF	
CC1(C)CC=C(c2ccc(Cl)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21	27650406	KVOZBEGIILRVTE-UHFFFAOYSA-N	412.916	6.551	30	1	HKEF	
Cc1ccccc1-c1cc([C@@H](OCc2cccc(C#N)c2)c2cncn2C)ccc1C#N	28357696	IGATXPCFVXOZFI-HHHXNRCGSA-N	418.500	5.445	30	1	HKEF	
FC(F)C(F)(F)Sc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)[nH]1	40505292	AJPHUSSBJLZALP-UHFFFAOYSA-N	420.353	6.713	30	1	HKEF	
COc1ccccc1CCNc1cncc(Oc2ccc(-c3ccc(C#N)cc3)cc2)n1	82068545	IKVNXMBTTLGKRM-UHFFFAOYSA-N	422.488	5.471	30	1	HKEF	
C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1Cl)c1nnc(-c2ccc(Cl)cc2)o1	115973579	FMRQUYHWRBNRDV-XXFAHNHDSA-N	423.687	5.102	30	1	HKEF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC(=O)C2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	299805797	DXYFRJNQUITWCN-QYSIBYHBSA-N	416.646	5.827	30	1	HKEF	
C[C@@H](C#N)c1cccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506113	NLBKCSUWJMEAJX-HMILPKGGSA-N	407.513	6.101	30	1	HKEF	
CSc1sc(C#N)c2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)C2	587531531	LOKUEZLTQSJKQR-XMMPIXPASA-N	423.603	6.054	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCCCCc2ccccc2)cc1	587905627	CEAIYERVJZIZFM-UHFFFAOYSA-N	417.936	5.501	30	1	HKEF	
C=C1c2ccoc2C[C@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C	14884129	CAKOAOJDETWCQH-BSMIGITPSA-N	420.549	5.658	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC)c(OC)c1	43598957	JPAZRXGZFJYGCB-UHFFFAOYSA-N	405.623	7.375	30	1	HKEF	
CCCCCS[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	45496289	CSJUOMMAGMLSKY-FQEVSTJZSA-N	402.556	5.960	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1	85773057	PVCWUUNBWBIRPO-UHFFFAOYSA-N	400.647	8.480	30	1	HKEF	endogenous,in-man
CC(C)=CCC1=C(O)C(=O)c2cc3c(CC=C(C)C)c(C)cc(O)c3c(O)c2C1=O	85989325	PVDCTEHETGPYFG-UHFFFAOYSA-N	406.478	5.616	30	1	HKEF	
C=C[C@H]1C(=C)CC[C@H]2[C@H]1[C@@H](OC(=O)CC(C)C)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	238739116	USXATQMTHNMKFR-ZAWUKCBVSA-N	402.575	5.630	30	1	HKEF	
C=C(C)C(C)(C)C#C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255208235	DVYXTXNYAJSGGQ-OCFIBWRFSA-N	408.670	7.168	30	1	HKEF	
N#Cc1cc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2cc1C(F)(F)F	586916246	XGLZGAGKQBOSNK-UHFFFAOYSA-N	423.350	5.222	30	1	HKEF	
CC(C)CCOc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cc1Br	587186959	BORBYLHDFXIGJV-AWEZNQCLSA-N	412.331	6.044	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC=O)(Cc2ccc(F)cc2)N1	587728255	AHAJGUVLCQLTEL-LHSJRXKWSA-N	422.313	5.069	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc3c(c2)CCCC3)N1	587733557	OOMGZJCDSRUZSK-RCDICMHDSA-N	413.334	5.158	30	1	HKEF	
CCNCCNc1cc(-c2ccc(Cl)c(Cl)c2)c(C#N)c2nc3ccccc3n12	1772583945	XCJHKWYLFQCVNU-UHFFFAOYSA-N	424.335	5.354	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@H]5CC[C@](CCCO)(CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356439736	BLFZCMUOXCMILN-GWUNIIRPSA-N	423.685	6.859	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	2356521749	KPQRMNLCIZLEFE-SGHRCPPZSA-N	422.653	7.108	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O	2356554238	RZSPALSQGRQVSC-YFBHEQHASA-N	414.630	5.411	30	1	HKEF	
CCCCC=CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	2356567186	LJTCBKMNVODIAQ-UHFFFAOYSA-N	404.591	7.210	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2cc(C(=O)C=Cc3cc(O)ccc3O)c(O)cc2O1	2356658647	ZMZZRVOVRJSTPE-RUZDIDTESA-N	406.478	5.610	30	1	HKEF	
Cc1ccc(/N=N/C(=N/c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2)cc1	5582774	QTCGZTCYUZSYCW-WRIFKRQOSA-N	420.520	6.491	30	1	HKEF	
C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1c(F)cccc1F	26403540	VMHSXXYBIGKEMM-OHULOVGSSA-N	413.508	5.063	30	1	HKEF	
COC(=O)c1c(Nc2ccc(C)cc2)sc(/C(=N/O)c2ccc(OC)cc2)c1C	28713203	OIJRLLFWRYIFEG-LYBHJNIJSA-N	410.495	5.130	30	1	HKEF	
COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCCCC1	28865743	QTIWFYMRRIDAOV-AHKZPQOWSA-N	412.533	5.523	30	1	HKEF	
O=C1/C(=C\c2ccc(N3CCCC3)cc2)CCC/C1=C\c1ccc(N2CCCC2)cc1	169353200	INJMMAFRGOWBGT-FXYBLIFYSA-N	412.577	6.107	30	1	HKEF	
N#Cc1cc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1C(F)(F)F	587073772	MOKFLHRXWMXSDR-SFHVURJKSA-N	404.823	5.444	30	1	HKEF	
N#Cc1cncc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1	587587203	MSOHWNXVKBSBQW-JYFHCDHNSA-N	420.424	5.029	30	1	HKEF	
Cc1ccc(C)n1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885615	ABNRWPJMCBTCPC-UHFFFAOYSA-N	411.332	5.111	30	1	HKEF	
COc1cccc([C@@]2(CCCCC#N)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1	962715137	VEYSGEKYLKGGKY-NLFFAJNJSA-N	424.585	5.525	30	1	HKEF	
CCC(C)(C)[C@]1(c2cccc(C)c2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198932	XCUKWBVYVYELEV-DGPALRBDSA-N	422.616	7.106	30	1	HKEF	
CCOC(=O)C[C@@]1(CC2CCC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963207444	QPFYJNGYFVRNKC-AHWVRZQESA-N	402.538	5.148	30	1	HKEF	
CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(C4CC4)c3c2)cc1	1857643020	PNVLZSPKAVDGFN-IBGZPJMESA-N	414.534	5.220	30	1	HKEF	
CCn1ccc2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21	1857652479	SGUBKDOEQQYZCY-HNNXBMFYSA-N	422.916	5.180	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=NO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356313258	VHFQNPBWBVKOOM-ACEZCWTCSA-N	415.662	6.829	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1[C@H](CCCO)CC[C@@]12C[N@]2C4	2356373771	HRDGEDNOAFFCQX-WCQVMGQKSA-N	407.642	5.560	30	1	HKEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)OCC)[C@H]3C(C)(C)CCC[C@]32C)O1	2356418300	FILGVOQOQVKXAJ-ZEOVPMHASA-N	420.590	5.218	30	1	HKEF	
CC(C)=CCCC1=C[C@H](CC(C)=CCCC(C)=CCC2=CC(=O)C=C(C)C2=O)OC1=O	2356510873	PRJQMQHHBMRRQA-VWLOTQADSA-N	422.565	6.062	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC1=C(C)CC[C@H]2C(C)(C)CCC[C@@]12C	2356611446	XJIWHEYJSIWXQF-DILYWTOHSA-N	410.730	9.819	30	1	HKEF	
CCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=C(C)CC[C@@H](C)C1=O)OC	2356693906	QZTCGQDWMBSYHN-CTNGQTDRSA-N	424.025	5.863	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H](c2c(O)cc3oc4c(O)c(N=O)ccc4c(=O)c3c2O)C(C)(C)C1	2356726494	NIUFEZJKXNOMNB-YPMHNXCESA-N	409.438	5.557	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356741720	MMVSNLKSAHIETF-BOPSFCDWSA-N	408.626	6.430	30	1	HKEF	
O=C1C[C@@](CC2CCCC2)(c2ccccc2)OC(O)=C1SCCc1ccccc1	6579546	LIZBEFMRWCQELZ-VWLOTQADSA-N	408.563	6.155	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H]1CO[P@](=O)(O)O1	40164584	AXUULXHJKNFQON-AQWUKCDYSA-N	418.511	6.083	30	1	HKEF	endogenous,in-man
Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)n1C	40566075	TXIGMVAVHVXLQU-UHFFFAOYSA-N	402.494	5.344	30	1	HKEF	
C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OCCCC	587443006	SLQQGMCGLNTQMV-NTKDMRAZSA-N	408.494	5.100	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587621959	QZQVCVLMMIQACU-UHFFFAOYSA-N	406.070	5.652	30	1	HKEF	
CCCCCCCCCCCc1[nH]c2cc(F)ccc2c1C(=O)N[C@H]1CCOC1=O	587634644	AGNBQZHLXPXYMT-FQEVSTJZSA-N	416.537	5.426	30	1	HKEF	
Cc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587880211	HHLUZSMVIVCHTO-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
C=C(C)[C@@H]1C[C@]23C(=O)C(C(=O)CC(C)C)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O	1642676586	PXLDOKRLAGAONZ-IPFQZCJUSA-N	412.570	5.537	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C	2356433836	WKVRSJMJFGOQJH-ARNLJNQMSA-N	419.609	5.610	30	1	HKEF	
C#CC=CCCCCCCCCCCC=CCCCCCCCCC[C@@H](O)C=CC#C	2356468011	NTBHIGRIXXRCLB-PMERELPUSA-N	424.713	8.694	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C[C@@H]5CC[C@]43C)[C@H]2C1	2356486676	AAKOISDNEXEACD-NXBUPMKQSA-N	412.658	6.712	30	1	HKEF	
CC(C)=C[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356518775	BSEBVXAFMZVRFJ-GVHTXNCLSA-N	414.630	5.315	30	1	HKEF	
COc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O	13675251	IXZZFNHTUJLXGK-XYOKQWHBSA-N	400.318	5.945	30	1	HKEF	
N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1	34689185	NTOPOHYVAZXHQE-SWRBISBUSA-N	414.553	5.035	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)C(=O)Nc1c(OC)cc(OC)cc1OC	36349579	QFYXCKYDJGDGMU-IBGZPJMESA-N	407.595	6.598	30	1	HKEF	
CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCO)cc1	43411791	VYZHAXCJWFRCPY-KNTRCKAVSA-N	404.591	6.315	30	1	HKEF	
CCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H](O)CO)cc1	43599104	CWMDLDLKIKPZLW-QHCPKHFHSA-N	407.595	5.310	30	1	HKEF	
C=C[C@@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCC=C(C)C	85771829	JCWJDRJIYCBBNM-BIRWUFGNSA-N	410.730	10.317	30	1	HKEF	
CC1(C)CCc2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3c(c2O1)CCC(C)(C)O3	95589423	ASQULKRZEUHBBU-JXMROGBWSA-N	421.493	5.698	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137559542	NYWZDGGKTLARLX-UIALXTEESA-N	400.691	7.635	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CC[C@@H]1CC[C@@H](CCCCCCCCC)C1	231934828	QIOAXSCBIPZQIO-IDZRBWSNSA-N	420.810	11.271	30	1	HKEF	
CCCCCCCCCCCCCCCCc1nc(N2CCC2)c(C)c(C)c1O	299832002	PLSMWGOSEOZMNI-UHFFFAOYSA-N	402.667	7.638	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2[N+](=O)[O-])C[C@H](c2ccccc2)N[C@H]1c1ccccc1	299846959	BCDBRIKLZWOIIR-JENLTZRKSA-N	412.493	5.482	30	1	HKEF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	586879447	RDRPBPHMTKEKCV-UHFFFAOYSA-N	419.406	5.968	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)c(Cl)c2)N1	587713888	DHXHIARSAVUBAI-MGNBDDOMSA-N	411.677	5.072	30	1	HKEF	
COc1ccccc1-c1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1	587931505	JSBBDVTYHXLSPK-UHFFFAOYSA-N	404.267	5.540	30	1	HKEF	
C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2OCc2ccccc2)c(OC)c1	1857568048	HZDIYVHUKKBXTM-UHFFFAOYSA-N	416.517	6.532	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4C)nc3c2)cc1	1911578947	BODAHOVDTDZWGQ-QFIPXVFZSA-N	424.500	5.470	30	1	HKEF	
CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356431074	BWWLMEYILWXRES-WXESBWIVSA-N	424.713	8.089	30	1	HKEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]21C	2356616185	SLZFGKPBZNIZNQ-KIHHCIJBSA-N	404.547	5.056	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12	2356620117	FWBYBHVDDGVPDF-BIRRXDFYSA-N	422.697	8.009	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C	2356761937	NMGBSMCZPMYTKL-OEYKQEETSA-N	424.625	5.929	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@@]21C	13862238	MVTQQYLVQMUYMS-VHHOZFFRSA-N	416.646	6.908	30	1	HKEF	
CCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C	14263811	IGVWYNFXUWOMAD-UHFFFAOYSA-N	424.651	6.525	30	1	HKEF	
O=C(/C(=C1/SCCN1c1ccc(Cl)cc1)n1ccnc1)c1ccc(Cl)cc1	26268341	FOMONQJVBTXCCC-ZZEZOPTASA-N	416.333	5.452	30	1	HKEF	
C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@H]1C5	28111924	IDNRCZFCNAZKHZ-JTLBENLNSA-N	412.533	5.185	30	1	HKEF	
CCCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	43706391	VUDVNIHYBAMSGB-DYESRHJHSA-N	411.562	5.316	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12	45290890	VHILSMMPWTVFCX-XYOKQWHBSA-N	402.833	5.715	30	1	HKEF	
CCCCCCCCc1nc2ccc(Cl)cc2nc1CCCCCCCC(=O)O	66111742	DPTDHAKEQVYAGC-UHFFFAOYSA-N	419.009	7.154	30	1	HKEF	
Cc1n([C@@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccccc1	95587000	BKKQGUKYQKCKBN-MHZLTWQESA-N	407.493	5.351	30	1	HKEF	
CC(/C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO	100781242	FTNZYJHYERPLRL-FUZIAVDWSA-N	412.614	5.975	30	1	HKEF	endogenous,in-man
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O	146632642	JVBPQHSRTHJMLM-OCIVPVRRSA-N	416.646	5.705	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	238735199	UFLDCGTVWCVJMV-KGALMDDKSA-N	412.658	6.590	30	1	HKEF	
N#CCc1ccc2c(c1)C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587506104	NIADMXHLHBNXQO-MUUNZHRXSA-N	419.480	5.085	30	1	HKEF	
N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2cccs2)n1	587530208	DFQSAANFTIXKSQ-FQEVSTJZSA-N	403.507	5.111	30	1	HKEF	
Cc1ccc2c([C@]3(CC#N)N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587800587	BUDRQADIBPFRCS-YEJXKQKISA-N	412.306	5.069	30	1	HKEF	
Cc1cc(Cl)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878342	YOIPNFOOBTXLKD-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
COc1cccc([C@@]2(CCCCCC#N)NCCc3cc(-c4ccccc4)ccc32)c1	962660269	GWWUGZNOUCNJGA-MUUNZHRXSA-N	410.561	6.226	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1sccc1Oc1ccccc1	963192429	JEFRCKOBQAHMFB-AZGAKELHSA-N	422.553	6.753	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2ccc(OC)cc21	1772602876	PBKHPGKOJXKXQI-UHFFFAOYSA-N	422.657	7.069	30	1	HKEF	
O=C1C(O)=C([C@@H](c2cccc([N+](=O)[O-])c2)c2c[nH]c3ccccc23)C(=O)c2ccccc21	1772635467	WNVLVESSJIQBDA-NRFANRHFSA-N	424.412	5.099	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C	2356508253	SPODLYSXZZULAJ-SEHGPFPUSA-N	416.646	5.779	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCC[C@H]1CC(=O)C=C(C)O1	2356580339	SQWASCWUQBNPCS-MHZLTWQESA-N	404.679	8.846	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@H]2OC(=O)C=C2CO)CO)CCC[C@@H]1C	2356785612	AKPUIYQAIITXDZ-QUURXOELSA-N	402.575	5.029	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356798757	SVKSZTIQTFNBQF-VOYKQPOVSA-N	414.674	6.526	30	1	HKEF	
C=C(C)CC[C@@H](Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O)C(=C)C	14711677	CBIZXZGHIBJYRA-NPMXOYFQSA-N	424.493	5.307	30	1	HKEF	biogenic
CCCCCCCCCCCC[C@H](CC)C(=O)Nc1c(OC)cc(OC)cc1OC	36349573	CQGWDLIWBJTOAO-FQEVSTJZSA-N	421.622	6.988	30	1	HKEF	
CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(-c2ccccc2)c1C	73222935	WHFRRDIHHLNQOK-UHFFFAOYSA-N	411.586	6.825	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H](O)CCCC1CCCCC1	85930137	NOUDABILYBTVKT-LJAQVGFWSA-N	422.782	10.140	30	1	HKEF	endogenous,in-man
CCCCCCCCNC(=O)OC[C@@H](COC)OC(=O)NCCCCCCCC	95554177	VMVPSAHSESRTIT-HXUWFJFHSA-N	416.603	5.175	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)O	102182111	IBMXIRMZAXDICC-FPLPWBNLSA-N	408.711	9.619	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	103522683	PWKSLQZKBCPMME-SFPGQTIFSA-N	407.897	5.715	30	1	HKEF	
N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2cccc(Cl)c2)c1	149258654	QHEAJAGZCKDPHK-UHFFFAOYSA-N	410.907	5.321	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H]1C[C@@H](O)C2=C(CCCC2=O)O1	238786775	GITXXYYJVGRWNH-LADGPHEKSA-N	406.651	7.405	30	1	HKEF	
C=CCc1cccc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12	587071838	SNXXMYPYMBQVNC-QINSGFPZSA-N	400.909	6.694	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@@H]3CC[C@@]21C)CC7	587216287	YWUYHDBTGHGRIB-DXPWKJDZSA-N	423.600	5.880	30	1	HKEF	
N#CC[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336682	ZFUMRDSYLWOZAX-GGAORHGYSA-N	407.828	5.353	30	1	HKEF	
C=CCN(CC=C)Cc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC	587469634	OFIDZXRVUDOPKV-RUZDIDTESA-N	421.537	5.234	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1cccnc1Oc1ccc(C#N)cc1)CC2=O	587490508	XSVIQNCMAHPMOA-JOCHJYFZSA-N	400.434	5.110	30	1	HKEF	
N#Cc1ccccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587571829	MOGYBASUAXKERL-DHLKQENFSA-N	409.397	5.227	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cccc(Br)c1[N+](=O)[O-]	587937721	XAWYZZASMGPQEK-UHFFFAOYSA-N	415.243	5.085	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2cc1Br	587967734	RKWQZKQSLHTLQL-IAGOWNOFSA-N	419.407	7.134	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2C12[C@H]1CC[C@H]2Cc2ccccc2C1	963197195	RYNTZWILERVYKY-NSVAZKTRSA-N	404.557	5.830	30	1	HKEF	
COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc2ccccc2nc1Cl	1857647874	HTUSPXLXBPWTIZ-GFULKKFKSA-N	409.869	5.210	30	1	HKEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc4ccccc4c32)C(=O)C1	4713238	WLGTUZWSMZOTRK-RUZDIDTESA-N	416.517	5.533	30	3	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	5725961	GRBHNQFQFHLCHO-IAFKSKRFSA-N	424.713	8.233	30	1	HKEF	
CCC[C@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43121338	SPSACPMSSOTZPR-HXUWFJFHSA-N	414.340	5.542	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC(C)=O	59206127	HDRJGTJDEUIPPK-CYYJNZCTSA-N	420.766	10.514	30	1	HKEF	in-vitro
CCCCCCCCc1nc2ccc(NCCN(C)C)c3c(=O)c4ccccc4n1c23	101356822	IVLBTFMKVIPDJW-UHFFFAOYSA-N	418.585	5.315	30	1	HKEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc4c(c3)OCO4)C[C@@H]12	137372216	CICFJJFSPNICFO-ATVBXKRJSA-N	416.517	5.286	30	1	HKEF	
C=CCCC/C=C(\C)[C@H](OCc1ccc(OC)cc1)[C@H](CC/C=C(/C)C(N)=O)OC	195487920	YWGOIDINQSMEMC-MWGNRLJCSA-N	415.574	5.110	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2c1	587047710	ASJIQAGUAFDHQJ-ZJUUUORDSA-N	407.098	5.775	30	1	HKEF	
N#Cc1cc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2cc1C(F)(F)F	587092529	VLDDWTLCIQZYLK-UHFFFAOYSA-N	402.323	5.170	30	1	HKEF	
COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(C)c(C#N)c5)[nH]c4c3)o2)cc1	587188607	QWMODFKRWAHBBD-UHFFFAOYSA-N	407.433	5.136	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)c1C	587900570	SJBDLUWZJSDQTK-UHFFFAOYSA-N	414.524	5.582	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(-c2ccccc2C)n[nH]c1-c1ccccc1C	587903374	DKUPWFSDAXNQJY-UHFFFAOYSA-N	412.920	6.422	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3ccc(F)cc3)n2)cc1	1857765932	LFHWXLRTFACFRS-NTCAYCPXSA-N	422.459	6.427	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@H]1C	2356402874	UAFCVPLVXKYOIO-WOTDPDOASA-N	422.697	7.721	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]12O[C@]1(CC=C(C)C)C(=O)c1c(O)cc(O)cc1C2=O	2356611038	HKGKESKEIDMUJE-JWQCQUIFSA-N	410.510	5.424	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CC[C@H](C)C(=C)C	2356684654	UJRFKENHJISTAF-AYQJTBPPSA-N	424.757	10.563	30	1	HKEF	
O=C1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccc(Cl)cc2)C1	36388404	IARZDTWHMVWWLZ-GFCCVEGCSA-N	418.764	6.908	30	3	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCC2	13980850	QTNJPJCYFWXXDA-QOCHGBHMSA-N	404.670	6.200	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H]1C[N+](C)(C)CCO[P@](C)(=O)O1	36338614	CKDKKQUAOZZVAI-LXFBAYGMSA-N	418.623	7.173	30	1	HKEF	
CC(C)=C[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	40411780	BSEBVXAFMZVRFJ-HAECRWBFSA-N	414.630	5.315	30	1	HKEF	
CCc1cccc(N/C(N)=N/c2cc(C(F)(F)F)cc(CC)c2Br)c1	96903182	QMIDDDIFBRLHCZ-UHFFFAOYSA-N	414.269	5.651	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1cc(F)cc(C(F)(F)F)c1	103275607	PQULMGOXXBKUJU-QWRGUYRKSA-N	407.407	5.038	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(N(C)C)cc1	103920902	ZNTUUKWDEZDUKR-WEOOFMTQSA-N	422.550	5.189	30	1	HKEF	
N#Cc1ccc(Oc2ccc(-c3ccc(CNc4cccc(C(N)=O)c4)o3)cc2)cc1	473112314	COECEFCELPNCMV-UHFFFAOYSA-N	409.445	5.322	30	1	HKEF	
Fc1ccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2c1	587111054	IFEYVCKCVLZEFW-UHFFFAOYSA-N	424.319	7.074	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c12	587140564	CRKMRMOGQLPWOY-UHFFFAOYSA-N	412.852	5.720	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1coc2ccc(Cl)cc12	587276840	WWCKCJNVFHPBJK-KTKRTIGZSA-N	417.033	9.306	30	1	HKEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1O	587795690	IXDISXRGQKWAFV-FKIZINRSSA-N	420.322	5.045	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C\c1ccc(Br)cc1	587883213	BDDWPXMPGVONQP-RQOWECAXSA-N	423.137	5.131	30	1	HKEF	
CCCCCCCCn1cc(CN2CC[C@]3(C2)CC3(F)F)c2ccc(OC)cc21	1857634197	JRRNBUJTTYMKLF-HSZRJFAPSA-N	404.545	6.242	30	1	HKEF	
CCCCCCC=CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O	2356466641	OIDVFUQQVKYQTG-HSZRJFAPSA-N	401.591	6.056	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@H](C)CC2=O	2356476712	ISUDURLJZPCYDL-BCHFMIIMSA-N	412.570	6.459	30	1	HKEF	
COC1=CC(=O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O	2356695728	UGTCTSMOVHAGFC-UHFFFAOYSA-N	424.625	7.521	30	1	HKEF	
N#CCCN(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cc2ccccc2o1	72141056	WVEDHVSWYHSFJV-VWLOTQADSA-N	415.537	5.339	30	3	HKEF	
CCCCCCCCOc1c(OC)cc(N[C@@H](C)CCCN)c2nccc(C)c12	43409476	CCBCONKBHLYAHU-IBGZPJMESA-N	401.595	5.830	30	1	HKEF	
C/C(=N/Nc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	45255928	UFVAOSWYDKADAW-BNZSTBNHSA-N	409.618	5.889	30	1	HKEF	
Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3cccc(Cl)c3)nc2)c[nH]1	64573452	UTDKSHVYJKSKBJ-UHFFFAOYSA-N	408.263	5.984	30	1	HKEF	
N#Cc1ccccc1N1CCC(N[C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1	72100963	HRWBEURBUCMOEB-DEOSSOPVSA-N	420.919	5.094	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCC	169622308	IJBWCQYSLOUKSH-YPKPFQOOSA-N	422.738	9.708	30	1	HKEF	
Cc1ccc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1C(F)(F)F	587094549	BJBYMVGVUIOGMO-UHFFFAOYSA-N	409.280	5.530	30	1	HKEF	
COc1cc2c(cc1OC)[C@](c1ccccc1C#N)(C1CCCCC1)N(C)[C@H](C)C2	962640727	RRPRVJIUITXIPV-WXTAPIANSA-N	404.554	5.276	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)C(F)F)c1cccs1	963199828	ZIABMMRBQOHPGG-YKSBVNFPSA-N	422.500	5.339	30	1	HKEF	
C=C[C@@]12CC[C@H](C(=C)C)[C@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](C)CC[C@]43C)[C@H]1CC2	2356405673	AKUYURNRLXSOLV-YITDMTJOSA-N	422.741	9.076	30	1	HKEF	
Cc1cc(Br)cn2c(Cc3ccsc3)c(-c3ccc(C#N)cc3)nc12	72134868	KXLVCZGUOSTDIV-UHFFFAOYSA-N	408.324	5.596	30	3	HKEF	
Cc1c([C@@H](C)c2c(F)cccc2F)nc(SC/C=C/c2ccc(C#N)cc2)[nH]c1=O	28862975	LHMOSUPXGXNEOS-NNTXTVRGSA-N	423.488	5.186	30	1	HKEF	
CN(CCNc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12)Cc1ccccc1	36185186	WINXJRGVVCVJOY-UHFFFAOYSA-N	414.940	5.675	30	1	HKEF	
CCCCCCCCCC[C@@H](N)CCCCCNc1ccc(C(=O)OCC)cc1	49589264	SCYGZYFAQIPVOD-HSZRJFAPSA-N	404.639	6.694	30	1	HKEF	
CCCCCCCC/C=C/C/C=C/CCCCCCCCCCCCCCC=O	59211748	RRJPYCAXZIJEGI-OKLKQMLOSA-N	404.723	9.900	30	1	HKEF	in-vitro
Cc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	73294975	VWOLPPGOLFWUDJ-OROKFEPCSA-N	418.621	6.517	30	1	HKEF	
N#Cc1ccc(-c2ccc(Oc3cncc(NCCc4ccc(F)cc4)n3)cc2)cc1	82068500	ZEMRQIVNFAIYBM-UHFFFAOYSA-N	410.452	5.601	30	1	HKEF	
CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1	84603862	RKZDOJQKLCPUQZ-UNMCSNQZSA-N	418.528	5.157	30	1	HKEF	
CCCCCCCC[C@H](/C=C/c1ccccc1)CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1	85510370	DZOCJORXGULUCQ-JSGPKIFZSA-N	421.605	7.082	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCNc1ccc([N+](=O)[O-])c(NCCCCCCCCC)c1	95601552	IIIKIXJYKNUDJW-UHFFFAOYSA-N	405.627	7.920	30	1	HKEF	
CN(C)/C=N\c1ccc(OCCCCCCOc2ccc(/N=C/N(C)C)cc2)cc1	101772806	XNGRNGZXMSBJTO-GAHATOAQSA-N	410.562	5.148	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OCC(=O)/C=C/C)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238782296	VRLOJQDQMKVFFF-AWULCVKQSA-N	400.559	5.180	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255211921	GFGFAMNBRXAQGB-ZBUIUFTOSA-N	414.630	5.714	30	1	HKEF	
C=C[C@@H](O)C#Cc1c2c(cc3cc(OC)c(O)cc13)CO[C@H]2/C=C\CCCCCCC	299835689	MLNJHTFIXWSQAA-NUULCDIRSA-N	420.549	5.940	30	1	HKEF	
FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2c1	587118091	JGDBUKMFZGCUGG-UHFFFAOYSA-N	416.247	5.059	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC	587801003	IMKHHPNXXMNPSJ-ASSNKEHSSA-N	404.323	5.339	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(=S)c3ccccc3[nH]2)cc1	587918807	JSIZUSWROVMUOW-UHFFFAOYSA-N	402.906	6.021	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(Br)sc(Br)c1C	587918861	LTGMOQKMSBSNDO-UHFFFAOYSA-N	420.553	5.643	30	1	HKEF	
N#Cc1cccc(C[C@H]2CCC[C@@]3(C2)NC2(CC2)Cc2ccc(Br)cc23)c1	961617268	UNXSGHISKLNKII-KOSHJBKYSA-N	421.382	5.627	30	1	HKEF	
C[C@@]1(c2c(Cl)cccc2[N+](=O)[O-])c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188166	AEOVCMIRCJQWQL-UPVQGACJSA-N	417.896	5.635	30	1	HKEF	
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]21C	2356347672	KSKDLJICCOWTFY-RUHKXROBSA-N	422.606	5.056	30	1	HKEF	
C=C(CC)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356610970	DTZHHGIOBLSKDR-JHXIUNCFSA-N	410.686	7.721	30	1	HKEF	
CCCCCCC[C@@H](C)CCCCC[C@@H](C)CCCCCCCCCCCCCO	2356626019	HQEKHFMMNLLASU-WDYNHAJCSA-N	424.798	10.243	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](OC(=O)C(C)C)CC[C@]2(C)[C@@H]1CCc1ccoc1	2356643820	HKQIXOUMCBRAQG-KJOZEKRCSA-N	416.558	5.342	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2356656939	PJZZEKPPHYYODO-YCRPNKLZSA-N	410.466	5.232	30	1	HKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356760239	RCFOMLRYMGHTOF-DAZCCKHXSA-N	400.559	5.081	30	1	HKEF	
COc1cc(/C=C/C=C2/CC/C(=C/C=C/c3ccc(O)c(OC)c3)C2=O)ccc1O	16958688	GYYPECSETJYYJN-JITUQJRDSA-N	404.462	5.057	30	3	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1[C@H](O)C[C@H](c1ccccc1)O2	14677158	QATUHVNEZOUTDG-NHCUHLMSSA-N	408.538	5.575	30	1	HKEF	biogenic
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(Cl)c3o2)cc1	29048345	HHWXRJCHILYLEI-UHFFFAOYSA-N	417.852	5.346	30	1	HKEF	
CCCCCCCCCC[C@@](C)(O)CCCCCNc1ccc(C(=O)OCC)cc1	43706192	SYLXXJBECQRYCC-AREMUKBSSA-N	419.650	7.117	30	1	HKEF	
CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1	45323114	FUTSXYWTTLOJPS-UHFFFAOYSA-N	413.528	5.518	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2cc(C=O)c(O)c3ccc4c(C)cc(=O)oc4c23)c(C)c1	64540910	LONLEQDEVRGHAQ-WEVVVXLNSA-N	412.441	5.286	30	1	HKEF	
COc1ccccc1C#Cc1cccc(CN(Cc2ccccc2)C(=O)NC(C)C)c1	66077144	MOVZHHZYBDCXQO-UHFFFAOYSA-N	412.533	5.215	30	1	HKEF	
Cc1cn(-c2ccc(Nc3nc4c(s3)CCC[C@@H]4c3ccccc3)cc2C#N)cn1	73196305	JKQKZAGRTPPFMQ-HXUWFJFHSA-N	411.534	5.721	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)c(F)c1	103624474	QFPKJOPJTKGZRW-LLSVDPNXSA-N	415.461	5.401	30	1	HKEF	
O=C1Nc2cc(Cl)ccc2[C@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12	169724610	VHFSKMTVNCLSNE-FQIOEHTJSA-N	413.308	5.150	30	1	HKEF	
C=C(CCC(=O)C1=CC[C@H]2C3=CC[C@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)C(C)C	255235007	MLFJWRICYTXXER-CTSXIPLNSA-N	410.598	5.397	30	1	HKEF	
C=CCNC(=O)CCCCCCCCCCOc1cc(O)cc(CCCCC)c1	299829293	LHHZAFVHCIKBRM-UHFFFAOYSA-N	403.607	6.317	30	1	HKEF	
C[C@]12CCC(=O)C=C1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348904	FJLQENWBQFLZJV-PZUNEJSGSA-N	406.453	5.109	30	1	HKEF	
C#CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587526668	ZCUZNGYWOKCXHZ-QHCPKHFHSA-N	402.490	5.021	30	1	HKEF	
N#Cc1ccccc1[C@@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@H]2CCCN21	963116864	XXNHFRHSVJSNOQ-DVECYGJZSA-N	403.888	5.058	30	1	HKEF	
CCCOc1ccc([C@]2(CC)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963199354	YBOSIFKMJPBUDH-WUFINQPMSA-N	410.561	6.252	30	1	HKEF	
COc1ccc(Nc2ncnc3c2[C@H](c2cccc(C)c2)C2=C(CCCC2=O)O3)cc1	1772639664	XAGKUQZCSUWMAZ-OAQYLSRUSA-N	413.477	5.069	30	1	HKEF	
C=C1C(=CC=C2CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	1857578758	OFHCOWSQAMBJIW-CCAUWHSPSA-N	400.647	6.590	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC(C)=CCN1CN(C)c2ncnc(N)c21	2356415654	RRDWKROQRRLRDN-JOCHJYFZSA-N	423.649	6.108	30	1	HKEF	
CC(=CC(=O)CC(C)C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C	2356443709	VZSIZUFIBLOATL-CJOBKRLUSA-N	414.630	5.459	30	1	HKEF	
C=C(CCC1=C(C)CCCC1(C)C)[C@@H](O)CCC(C)=CCCC1=CC(=O)O[C@@H]1O	2356541516	JXCLIVLCZCUOJG-UPVQGACJSA-N	402.575	5.519	30	1	HKEF	
C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)CCc3ccc(F)cc3)cc1OC2(C)C	34144904	KQICOJPXFDUYIP-SFHVURJKSA-N	419.540	5.531	30	1	HKEF	
CC(=O)OCC[C@@H](C)CCC1=C(C)C(=O)C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]12C	34203495	MINQQBSSSOGTOB-BLVZXNIKSA-N	406.563	5.019	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1C2	36286819	AVAFJTWXTNBJNG-VPUSJEBWSA-N	420.597	5.834	30	1	HKEF	
C[C@@]12CCC3(C=C1CC/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)SCCS3	71316706	KWARJRDWYZWFSX-NRJHKNTJSA-N	411.419	6.643	30	1	HKEF	
Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)N[C@H]3C[C@H](C)CC(C)(C)C3)ccn2)c1	72101787	GDTUSTOALMVNMF-ICSRJNTNSA-N	409.574	6.246	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC[C@@H](C)C[C@@H](C)/C=C(\C)C(=O)O	85972811	KPNSOKYZIINHDY-SSVAVAAGSA-N	406.695	9.107	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(O)cc1	103898801	MZGBGALSLUYVOE-CYFREDJKSA-N	415.489	5.323	30	1	HKEF	
N#C[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(C4CCCCC4)nc23)C1	169312997	NLVVJUSGSXWZRK-INIZCTEOSA-N	403.505	5.552	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714090	IDWRMYVPCOWPKN-BTJNQPAESA-N	413.646	6.579	30	1	HKEF	
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@H]12	523041620	NEJZXMULGPWWNN-CEKFDXKYSA-N	424.713	8.233	30	1	HKEF	biogenic
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cccc(C#N)c2[nH]1	587056707	TUEPLVUTGHXWJC-CYBMUJFWSA-N	424.287	6.674	30	1	HKEF	
O=C1CCCC2=C1[C@@H]([C@H]1C(=O)CCc3c1nc1cccc4c1c3CC4)c1ccccc1O2	587217537	XBKYDHZJBODFGT-AHKZPQOWSA-N	421.496	5.116	30	1	HKEF	
COC(=O)c1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)cc1	587626313	RYFDVAFOEQDPLL-UHFFFAOYSA-N	412.289	5.531	30	1	HKEF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F	587644853	DRQVQAQNWLBJHN-UHFFFAOYSA-N	414.277	5.389	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1sc(Br)c(C)c1Br	587918760	HXOYKFBWYWRIFA-UHFFFAOYSA-N	420.553	5.643	30	1	HKEF	
O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCC3)c2)CCC1)c1ccccc1	653861056	JKJDJUCPGVEQHN-RELWKKBWSA-N	403.522	5.424	30	1	HKEF	
C[C@@H](C[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1)c1cn(C)c2ccccc12	963196405	WVEUDHDTHMGFOR-IZKCBNJNSA-N	419.572	6.536	30	1	HKEF	
CC[C@H](C)n1c(/C=C/C(=O)/C=C/C=C/c2nccn2[C@H](C)CC)nc2ccccc21	1772633289	OZWARXPEZQJYAS-GMYFYWAVSA-N	402.542	6.027	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	628854	XLDSOGMNXXCDQH-ONZPZFSWSA-N	408.325	6.001	30	1	HKEF	
C=C1CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	13407901	XQUJLLLKUWQRDJ-QPPBQGQZSA-N	406.522	5.425	30	1	HKEF	biogenic
Cc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N	13780343	ARDXPWJWTGZJGO-NRFANRHFSA-N	407.491	5.492	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@]1(C)CCn2cnc3ncnc(c32)N1	14856905	MHNDHDDEWMNMJM-CCKAMSICSA-N	407.606	5.980	30	1	HKEF	biogenic
C=C1CCC[C@@H]2[C@@](C)(C/C=C3/C[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@@H](C)CC[C@@]12C	40786514	DQENVRIDXFEYAZ-LNZUCSIPSA-N	404.547	5.300	30	1	HKEF	
C=C[C@H]1CN(CCCCCCC)CC[C@H]1CCNc1ccnc2ccc(OC)cc12	49917781	FCQGHCLPYHCBEO-FCHUYYIVSA-N	409.618	6.140	30	1	HKEF	
CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccc(Cl)cc3)c2O1	84727106	AHAAJQIHUFILPR-GXDHUFHOSA-N	418.920	6.529	30	1	HKEF	
CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)CC	96932794	MCHHEKFWRCQXEM-UHFFFAOYSA-N	419.740	5.826	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	103543686	IQRPYDZXQCQVQR-WQEQVVCKSA-N	403.478	5.070	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccccn2)/C1=C(/O)OC(C)C	104076301	AZCBIKPSEYPHPK-LHSROVGMSA-N	402.494	5.235	30	1	HKEF	
C=C(C)[C@H]1CC[C@]23[C@H](O)CC[C@H](C)[C@@]2(C)CC[C@H](C)[C@@H]3[C@@H]1c1c[nH]c2ccccc12	238779582	PCTLYBSZNQCIJC-YSRCCYDWSA-N	405.626	7.067	30	1	HKEF	
Cc1cc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1	586911046	KECCMZACRRTPPT-FQEVSTJZSA-N	419.363	5.283	30	1	HKEF	
C=CCC[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505061	SXBLXJQGPLIRIK-QHCPKHFHSA-N	411.339	6.155	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2cccc(C#N)c2)N1	587731671	JCOMGGAVIOJLPJ-PSLXWICFSA-N	421.313	5.750	30	1	HKEF	
Cc1ccc2c([C@]3(CC#N)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587805213	SLSQMMKABVSMSH-ASSNKEHSSA-N	412.306	5.069	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccccc2/C=C\C(C)=O)c(F)c1	587916234	GYTNLSZPTYCLCB-YFHOEESVSA-N	420.867	6.282	30	1	HKEF	
CC(C)c1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1	1857619436	GGBYHZJVUIYISR-UHFFFAOYSA-N	408.427	6.113	30	1	HKEF	
C=CCc1cc(-c2cc(/C=C/CO)ccc2O)c(O)c([C@@H]2C=C(C)CC[C@H]2C(C)C)c1	1857745662	GGFBBABGUBWBDI-JVRPOKLMSA-N	418.577	6.595	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@](C)(O)C[C@H](O)CC(C)C	2356589694	PFGAVEWICNHWDW-YOPGQBOBSA-N	416.646	5.705	30	1	HKEF	
C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@H](OC(=O)[C@H](C)[C@@H](C)O)C=C(C)[C@@H](O)C1	2356688391	YUMLJLDCYHFOIA-VDLPQLTJSA-N	404.591	5.271	30	1	HKEF	
CC1=C[C@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1	2356735124	XFNSAVPPCRTJAG-ZRBLBEILSA-N	406.574	5.288	30	1	HKEF	
CC(C)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	5822629	DPIBIFVQNOPWRB-XCUHHOCRSA-N	412.614	5.680	30	1	HKEF	
CC1=CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@]3(C)[C@@H]2C1	13485190	IKNUYEAOUHEBMK-QCCXDOPZSA-N	420.593	6.749	30	1	HKEF	biogenic
CCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C	14278175	SWGZDJBPADFHDL-UHFFFAOYSA-N	415.662	8.142	30	1	HKEF	
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc([C@@H]2CO2)cc1)c1ccccc1	26570580	BVGGWZHDSANJOQ-UYUFHXMSSA-N	413.561	6.067	30	1	HKEF	
CCN(CC)C(=S)SC/C(=N\c1ccc(OC)cc1)Nc1ccc(OC)cc1	27762586	WYDYSOVZDXKIMI-UHFFFAOYSA-N	417.600	5.206	30	1	HKEF	
O=C1CC2(CCCC2)CC(O)=C1[C@@H]1C2=C(CC3(CCCC3)CC2=O)Oc2ccccc21	40395323	QXDOJOSJHNWWNV-HSZRJFAPSA-N	418.533	6.075	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F	103993501	IHLRFYJXEAURSM-AZZGVMCLSA-N	421.459	6.103	30	1	HKEF	
C#Cc1cccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1	140737150	ZNVBHGZWKBGMOL-NSOVKSMOSA-N	414.593	5.205	30	1	HKEF	
CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255260481	QCFRXSFGCJMQQW-FZDKEBHHSA-N	424.669	7.166	30	1	HKEF	
CCCCCCCCCCCCCCc1c(C(F)(F)F)nc2cccc3c2c1CC3	587210184	IMWLILDEHPKKGR-UHFFFAOYSA-N	419.575	8.596	30	1	HKEF	
N#CC[C@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336681	ZFUMRDSYLWOZAX-FYYLOGMGSA-N	407.828	5.353	30	1	HKEF	
CCCCC1CCC([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587571299	QDWYHLLHRDYAFI-MFDUFHDRSA-N	419.521	6.003	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587821178	SVIAWQVFQCLAJQ-XLIONFOSSA-N	412.431	7.475	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@H]1C	2356396880	YFILOVOZDBXTAF-PYAOHMRFSA-N	422.697	7.865	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C	2356598018	BVYCAPFVTXXBQK-OJMLOMMHSA-N	422.697	8.009	30	1	HKEF	
CCCCCCC=CC[C@@H](CCc1ccccc1)C[C@@H](CCCC(=O)O)CNC	2356649744	XUONMTFCLYQSQB-LOSJGSFVSA-N	401.635	6.633	30	1	HKEF	
C=C(C)[C@H]1C=C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12	2356680228	AEIPVOSDIYYPJI-RRBMRGKSSA-N	424.713	7.801	30	1	HKEF	
C=C(C)C(C)(C)C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356770258	DVYXTXNYAJSGGQ-KHPOSFFASA-N	408.670	7.168	30	1	HKEF	
C[C@H]1C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C	2356800188	PUFLTJAOMGFPSC-QHZUZCDXSA-N	424.625	6.134	30	1	HKEF	
Cc1cc(Oc2ccc(/C(=N/O)N[C@H]3CCc4ccccc43)cn2)cc(C(C)C)c1	72180117	VDBBROAGXVTFAG-QHCPKHFHSA-N	401.510	5.719	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1	104097004	MTOVRBUCVNERFB-BIDKDQBUSA-N	411.523	5.805	30	1	HKEF	
C/C=C/[C@](C#N)(/C=C/c1ccccc1)O[P@]1(=O)O[C@H](c2ccccc2)[C@@H](C)N1C	299816694	MJIPRGAFEPJHRL-KNZAKLCJSA-N	408.438	5.755	30	1	HKEF	
CCCCCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)CCC	299860797	HDHQVEVQZGXIAO-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(C#Cc2ccccc2)c1	587604880	ZVMOYDFQDXSOAV-LEAFIULHSA-N	418.448	5.495	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(I)cc1F	587917343	GVIALBBSZFRKCF-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
N#CCC[C@]1(c2c(F)cc(C(F)(F)F)cc2F)c2c(F)cccc2C[C@H]2CCCN21	963095892	DIUZVYRZDZCSQT-QVKFZJNVSA-N	424.388	5.691	30	1	HKEF	
C[C@@H](CC=CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356375866	KSNLRAICCKNAFF-CMGXLVNCSA-N	414.630	5.459	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC[C@@H](CC)C(C)C	2356463923	RMDJVOZETBHEAR-POTMFAHISA-N	412.702	8.255	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C1=C[C@]2(C[C@H]3C[C@@H](C(C)C)[C@H]2C=C3C)OC1=O	2356483199	DVPXWIKJCNYIED-PYPQFBLISA-N	416.646	6.749	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC=CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356538474	FPWGOQQIWJWEEO-YWOHXPRTSA-N	410.686	8.009	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@H]3O	2356554237	RZSPALSQGRQVSC-VIPBSRHHSA-N	414.630	5.411	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]21	2356609270	UCFODWZMIGVIHI-ANDXTZIYSA-N	412.702	7.635	30	1	HKEF	
C=C(C)C(=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356742442	ULEZZOGMFRVKIH-VEVYEIKRSA-N	410.686	7.865	30	1	HKEF	
CCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCC	38158026	XYEVCZCWQFVWDJ-UHFFFAOYSA-N	412.767	8.267	30	1	HKEF	
Cn1c(N/N=C(/C=C/c2cccc(Cl)c2)c2ccccc2)nc2ccccc2c1=O	40835019	ABGOGFWQPPIWMO-KCWBWNHQSA-N	414.896	5.117	30	1	HKEF	
COc1ccc(/C=N/c2ccc(OC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)cc2)cc1	82157795	MJLCEVNIUHNOBG-FNVGFWRISA-N	415.533	6.353	30	1	HKEF	
Clc1cccc(Cl)c1/C=N/CCCC/N=C/c1c(Cl)cccc1Cl	103175950	NFHDLTGVMUGPIB-ASIDMNOUSA-N	402.152	6.618	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cn(C(C)C)c3ccccc23)c2c1C=CC(C)(C)O2	169311458	XTHDGCOLUULYBT-ZRDIBKRKSA-N	401.506	6.311	30	1	HKEF	
N#Cc1cc(Cl)c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2c1	587091033	FWGQPSCRJRALRQ-UHFFFAOYSA-N	420.700	5.110	30	1	HKEF	
N#Cc1ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2c1	587161641	ZIXRTLHCFCUCDN-UHFFFAOYSA-N	409.218	5.190	30	1	HKEF	
CCCCOc1ccc(C=Nc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)cc1	587370138	UKQDQFOQYJYMCL-UHFFFAOYSA-N	414.465	5.033	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-n1ccc(C(F)(F)F)n1	587625605	HBJWWECFVHNXGP-UHFFFAOYSA-N	401.232	5.718	30	1	HKEF	
CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(C)C)c1	587883146	YNPJCPQBDBFHKD-UHFFFAOYSA-N	402.365	5.951	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ncc(Br)s1	963196634	XPSWWLXNSHVCNC-MJGOQNOKSA-N	410.340	5.118	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC(=O)C[C@H](c1ccsc1)C2	963197900	UKXWNXUCRUAQQQ-HDYLNDSGSA-N	412.558	5.603	30	1	HKEF	
C=C(C)[C@@H](CCC(C)(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O	2356659895	XRRUPXVQRAGVCV-HJPURHCSSA-N	424.537	6.071	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1	49589418	LRHPBYDQIHJZCU-UHFFFAOYSA-N	418.622	6.394	30	1	HKEF	
CCCCCCCCCCCCCCCCc1c(C)c(O)cc2c1[nH]c1ccccc12	49774817	MAYDSOQWBVKKKW-UHFFFAOYSA-N	421.669	9.359	30	1	HKEF	biogenic
CCCCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1	84668564	NRWSDSBVDHWWHN-LVZFUZTISA-N	424.581	7.294	30	1	HKEF	
Fc1cc(F)c(-c2c(F)nc3nccnc3c2N[C@H](C2CC2)C(F)(F)F)c(F)c1	103171113	PABVHZQAKJFYIL-OAHLLOKOSA-N	416.300	5.001	30	1	HKEF	
COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1	104046523	RUABTFMYWALPQR-UUZBPDLYSA-N	415.555	5.042	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	169621657	IGBSLGDQPHOZBX-OOCAKNLUSA-N	412.614	5.634	30	1	HKEF	
CCCCCCCCN(CCC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1	221352812	PASNCCKSIIAJBL-UHFFFAOYSA-N	409.574	5.316	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)c1c(F)cccc1F	253708582	VMHSXXYBIGKEMM-YXZCRZHNSA-N	413.508	5.063	30	1	HKEF	
CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255223356	KPQRMNLCIZLEFE-FJHBKCTGSA-N	422.653	7.108	30	1	HKEF	
CC(C)(C)OC(=O)N[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C1CCCC1	587225093	JRRGSWOTEZCEBE-MRXNPFEDSA-N	408.424	5.209	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(Br)=C\c1ccccc1	587875546	XIXKLWWXBOIZNN-LFIBNONCSA-N	423.137	5.092	30	1	HKEF	
N#C[C@H](c1ccc(Cl)cc1)[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962629110	INYLPQJHBUXWJH-SKBVVQJISA-N	413.952	5.435	30	1	HKEF	
CCCCCCC[C@@]1(c2ccc(O)cc2)c2ccsc2CCN1Cc1cccnc1	963001903	YDLRHJXOWNXJLS-AREMUKBSSA-N	420.622	6.511	30	1	HKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356410155	CLPAGOMKILLEAG-MGCPNKGJSA-N	400.559	5.226	30	1	HKEF	
COCCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC	13554016	JAFCVKPQAMVADP-UHFFFAOYSA-N	418.280	5.191	30	1	HKEF	
CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)CCO)OC	38143137	UWLSQFNVNHASBE-DEOSSOPVSA-N	418.752	6.285	30	1	HKEF	
CCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12	73162609	QPPRWJDMLFTECO-UHFFFAOYSA-N	417.434	7.497	30	1	HKEF	
CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(OC)cc1	84714017	KVGIWUKZHKMLOP-KNTRCKAVSA-N	410.554	6.816	30	1	HKEF	
CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	103995734	VOPMJYNXFPSWKC-UQNFDQQLSA-N	418.331	5.601	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC	138495364	COKUIQKSCLYMNN-GDLZYMKVSA-N	408.799	11.415	30	1	HKEF	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2[C@H]3C[C@@H]([C@@H]4C=CC[C@@H]43)[C@@]12N1CCCC1	169345577	JZJNHIBCXFFAPN-RTMSNJDVSA-N	407.557	5.473	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCCCC	169622745	FMNAUXVUDBCPGY-DTXPUJKBSA-N	422.826	11.517	30	1	HKEF	
CCCCCCCCCCCCC[C@@H](O)Cc1cc(OC(C)=O)cc(OC)c1O	238742900	YKXUUJSTATYRSH-OAQYLSRUSA-N	408.579	5.931	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H]4CC/C(=N\Oc5ccc([N+](=O)[O-])cc5)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	299849733	ULXKAIMYVOPRPG-NQRYXUQSSA-N	410.514	5.263	30	1	HKEF	
CCOC(=O)c1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1Cl	587907254	HKOGGLXSARFZTB-UHFFFAOYSA-N	400.261	5.127	30	1	HKEF	
C[C@@]1(c2ccccc2N2CCOC2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963187575	IOSGVVBXVZHGMD-VPUSJEBWSA-N	423.516	5.030	30	1	HKEF	
CC[C@@]1(c2ccccc2OC(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963202256	INZUDVCZLDQJDY-BVAGGSTKSA-N	418.487	6.065	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H](O)CCCC[C@H](O)CCCC	2356387120	IXTGCKYQOJVQPL-KAYWLYCHSA-N	412.743	8.720	30	1	HKEF	
C=C(C)C(=CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356423853	DXWLKFLHFUNJDQ-HQIMOVAUSA-N	412.702	7.945	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356575047	ZBDCBYOOVMXUHB-JANATHEISA-N	424.625	6.650	30	1	HKEF	
CC(C)[S@+](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	13447456	KALVPLHXPXPTAM-JTMBXOKCSA-N	419.739	6.609	30	1	HKEF	
COc1ccc2c3c(c(=O)oc2c1)[C@H](C)[C@@](C)(CC/C=C(\C)CC(=O)C=C(C)C)O3	15120175	CFWNWDVCOMJDMK-AWTKAZDYSA-N	410.510	5.708	30	1	HKEF	biogenic,in-vitro
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCNC2CC2)C[C@H]1O	89469948	FLEHQRTTWKDNGI-GEQYHIEFSA-N	413.646	5.296	30	1	HKEF	
N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@H](CO)N1c1ncc(-c2ccccc2)s1	95668213	NDYMTTFVDYBLPR-CUYJMHBOSA-N	423.541	5.334	30	1	HKEF	
CC(=O)C1=C(C(C)=O)[C@@H](C(C)=O)C=C2O[C@H]3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@H]3C=C21	101258021	BHHFPYMJMBRAOG-FQPMEFDKSA-N	424.581	5.522	30	1	HKEF	
CCCCCC[C@@H](O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	195383925	KIFOOZXIDKFEPQ-ORHUAKNXSA-N	416.602	5.242	30	1	HKEF	
C#CCn1cc(-c2c[nH]c(=N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1	473111581	AIJJEYUTVNTQLP-UHFFFAOYSA-N	422.513	5.665	30	1	HKEF	
Fc1cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2cc1C(F)(F)F	587090256	OEEAAZRYJXBOEZ-UHFFFAOYSA-N	422.144	5.646	30	1	HKEF	
CCOc1cc(NC(C)(C)C)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC	587900121	HZIMMCUOHMIQIU-UHFFFAOYSA-N	402.878	5.266	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](CCCCc4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	653754026	XONFRICWKJQFQT-IDZUJHNRSA-N	418.621	6.727	30	1	HKEF	
CCCCCCCCCCCCCCC[C@]1(CC)NCCc2c1sc(C)c2C	963010253	MRXZAELIWXRYTJ-SANMLTNESA-N	405.736	8.597	30	1	HKEF	
Cc1ccc(SC2=C3CC[C@@H]4[C@H](CC[C@@]5(C)C(=O)CC[C@H]45)[C@@]3(C)CCC2=O)cc1	1857540767	JLEXTQOAGDZHGF-ULDDYYNKSA-N	408.607	6.516	30	1	HKEF	
C[C@H]1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3)c2)=C(O)C1	1857603920	PMXILUXYAGRBRG-CYBMUJFWSA-N	415.283	5.022	30	1	HKEF	
COC(=O)C[C@H](C=O)[C@@H]1CC=C(CC[C@@]2(C)[C@@H]3CCC[C@]4(C)C[C@]34CC[C@H]2C)CO1	2356790783	FZCWLTOCLCSTNF-CHESVVJASA-N	416.602	5.493	30	1	HKEF	
O=C(O)/C=N/O[C@H](c1ccc(CCc2ccc3ccccc3n2)cc1)C1CCCCC1	13557877	ILOXJISMJVJKHG-UPJKQUEQSA-N	416.521	5.728	30	1	HKEF	
C=C(C)CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1	13862306	UYMDVPDHNUCPSH-BKMJKUGQSA-N	419.613	5.593	30	1	HKEF	
N#Cc1ccc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1	27527286	VXGPTRVARWWDQI-WUFINQPMSA-N	408.545	5.370	30	1	HKEF	
CCCCCCCCCCOc1ccc(C(=O)CCCC(=O)O)cc1CC(=O)O	43307429	LVIINKNXAJDECB-UHFFFAOYSA-N	406.519	5.271	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCCCC	136813013	BBURCSMCPAGRGJ-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
C/C=C/C=C/C=C/C[N@+](C)(CCCCCCCCCCCCCC)Cc1ccccc1	473090259	NPHRFOPFZNCHTG-CVEPCHNCSA-N	424.737	9.023	30	1	HKEF	
COc1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143385	FKTZXLKFVZNXOQ-UHFFFAOYSA-N	421.815	5.268	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329196	CNWVILHIPHBQSJ-BGWNEDDSSA-N	405.400	5.095	30	1	HKEF	
Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)cs1	587897570	KAPPGKCCKKLGQW-UHFFFAOYSA-N	421.374	5.197	30	1	HKEF	
CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)C2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C	2356596352	JLWLTGDPOZAAAS-UFFXRUGOSA-N	414.542	5.024	30	1	HKEF	
C[C@H](C=CC(=O)C(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	2356789845	DUCYCRJLPKIKDH-RRWZFGQFSA-N	414.630	5.459	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](OCCC#N)CC[C@@]43C)[C@@H]1CC/C2=N\OCCC#N	38802147	AGLFPKUPDNYHTN-JRQHPTQRSA-N	409.574	5.534	30	1	HKEF	
O=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=C2OC[C@H]3CO[C@@]2(O3)c2ccccc21	45191078	ABQBUXPPPFZVDX-SKLWDXOYSA-N	422.908	5.363	30	1	HKEF	
CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1	66098554	XAKZYHYSMQNRQN-UHFFFAOYSA-N	422.613	7.117	30	1	HKEF	
C=C(C)CCC/C(C)=C1\CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	85995473	SGXIARVAFULGHK-QXACIBKPSA-N	424.713	8.543	30	1	HKEF	
C[C@@H](C[S@@](=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1	95580224	OGIZCYANCZYIKB-LPEYJOIXSA-N	413.542	6.207	30	1	HKEF	
CC1(C)CCc2cc(C(=O)/C=C/c3ccccc3Cl)c3c(c2O1)CCC(C)(C)O3	95591034	JHLJKDGRQREYHQ-MDZDMXLPSA-N	410.941	6.443	30	1	HKEF	
Cc1ncccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1	96176500	MZXKTIQBSSHANV-NRFANRHFSA-N	416.477	5.165	30	1	HKEF	
C=C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CCCCCCCC)CC[C@@H]4[C@H]3CC[C@H]2OC1=O	169358423	HGNUUNGSZFJGMX-HWWNCCGISA-N	400.647	7.468	30	1	HKEF	
C/C(=C\CCc1coc(Cc2ccoc2)c1)CCC[C@@H](C)/C=C1\OC(=O)[C@H](C)C1=O	169729475	OCOMMFPQKHZTNC-HXZCAICZSA-N	410.510	5.795	30	1	HKEF	
CC(C)c1ccc2c(c1)/C(=N/O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)C(F)(F)F	473113687	KCDQAZMNIOSJAX-YKBHOUQMSA-N	410.480	5.135	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)c(Cl)c2)N1	587720952	ULKSEEFAWUBWTR-MLCYQJTMSA-N	411.677	5.072	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CC=C	587802732	UKSYAPZJGFIOKS-JLCFBVMHSA-N	416.334	5.505	30	1	HKEF	
COc1ccc(-c2cccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2C)c(OC)c1	587928445	CSSPZTJOQWWADU-UHFFFAOYSA-N	404.857	5.143	30	1	HKEF	
COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2cn1	587965706	VLBCIANRQMSXLN-WKKYHVCESA-N	423.601	5.903	30	1	HKEF	
Oc1c(/N=N\C(S)=N\c2ccccc2F)c2ccccc2n1Cc1ccccc1	13520683	KKUVBNDJMHSUHC-QPLCGJKRSA-N	404.470	6.236	30	1	HKEF	
CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1	13680849	AINATGOAAJKINN-PMACEKPBSA-N	400.494	5.234	30	1	HKEF	
N#Cc1ccccc1CO[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1	27548709	OQKBUEOIKFHGHT-WUFINQPMSA-N	408.545	5.370	30	1	HKEF	
C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(/C=C\CC(F)(F)C(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O	29393303	UJKZRHADMSJYNB-IJYBEQIASA-N	424.572	5.336	30	1	HKEF	
CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCOC(CO)CO	43393540	JEIDUNXFWXVBFL-RPBOFIJWSA-N	412.699	7.034	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)NC(C)=O)cc1	43705797	QDQKRFITOILHAY-UHFFFAOYSA-N	402.623	6.856	30	1	HKEF	
CN(/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)c1ccccc1	72184223	NMIHBWWEUMMNLQ-RFBIWTDZSA-N	409.445	6.046	30	1	HKEF	
CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCC(=O)O)C1=O	103030120	WCTLIKQIZDHAIT-UHFFFAOYSA-N	421.578	5.078	30	1	HKEF	
CC[C@H]1S/C(=N/N=C(\C)c2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O	473145887	BSCOAHREYLAFNE-GUGDDZRXSA-N	406.338	5.632	30	1	HKEF	
N#CC[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335436	WUMIHKDOHVAXEV-FYYLOGMGSA-N	407.828	5.353	30	1	HKEF	
COc1cc2c3c(c1)O[C@@](CCc1ccccc1)([C@@H](C#N)c1ccccc1C)[C@@H](C2)C3=O	587429404	UYQBMUCSDVYCTJ-IBGGVINMSA-N	423.512	5.430	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(CSc2ncccc2C(=O)O)c1	587919423	OMAXSQNLNONOCZ-UHFFFAOYSA-N	409.894	5.134	30	1	HKEF	
Cc1ccccc1[C@@]1(CC(C)(C)C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963190182	DFPGIOXUZYHBCI-YTMVLYRLSA-N	408.589	6.798	30	1	HKEF	
COc1ccc2c(c1)[C@](CC#N)(c1cccc(C)c1)N(Cc1ccc(F)cc1)CC2	963300309	CSFIQUKTTMVMIH-SANMLTNESA-N	400.497	5.358	30	1	HKEF	
O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cccc(Cl)c2Cl)O1	1772622068	KCZLFRGYJJECBC-QZTJIDSGSA-N	423.246	5.307	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc2nc(NC(=O)c3ccccc3)sc2c1	1857667881	YYXVLJKGYMCIFD-MDWZMJQESA-N	418.905	6.098	30	1	HKEF	
CC12C=CC(C(=O)O[C@@H]3CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@@H]6[C@@H]5CC[C@]34C)(CC1)CC2	2356331794	REACBNMPQDINOF-IYULPROZSA-N	422.609	6.177	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C=C[C@]12O	2356530876	UVNYUMXKLUCIGN-LAJWTGRJSA-N	410.642	6.510	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)C(C)C	2356557238	GWOJEBBIUBQRCS-YLMXZRCLSA-N	412.702	7.635	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@@H]1O[C@H](OC(C)C)CC1=COC(C)=O	2356638930	XMYJMCJXUWUUNU-CAIUVPPLSA-N	418.618	6.552	30	1	HKEF	
C=CC(C)(C)[C@]12CCN(C)[C@H]1[N+](=O)c1cc(Br)c(CC=C(C)C)cc12	2356854526	RPQPSAYPLOFIAE-FPOVZHCZSA-N	404.372	5.493	30	1	HKEF	
CN(C)c1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	22341068	UIWCPAQRXDXYMM-WIOPSUGQSA-N	421.500	6.093	30	1	HKEF	biogenic
Cc1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]32)cc1	27893100	MBCNCTHDTGIFML-BIUJGKDFSA-N	408.607	6.167	30	1	HKEF	
CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCCS)cc1	29214281	BHCRMYUHFQWBTL-UHFFFAOYSA-N	421.691	7.666	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H]2CO2)cc1	43598803	IPXPAGNRKHPCJH-VWLOTQADSA-N	417.634	7.135	30	1	HKEF	
CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1	66075476	ZOTPGNNXVONELT-UHFFFAOYSA-N	423.648	6.111	30	1	HKEF	
COc1ccc(-c2nc3ccc(/N=C(\O)c4cccc(C(F)(F)F)c4)cn3n2)cc1	82081725	GLWWMDWQKOXTPX-UHFFFAOYSA-N	412.371	5.060	30	1	HKEF	
O=C1C(O)=C([C@H](Sc2ccc([N+](=O)[O-])cc2)c2ccccc2)C(=O)c2ccccc21	95593860	QODXVMFZTFNHFZ-HSZRJFAPSA-N	417.442	5.320	30	1	HKEF	
Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@H](c2ccc(Cl)cc2)C3)cc1	95604451	BHMREYXIIAXILD-FQEVSTJZSA-N	401.922	6.030	30	1	HKEF	
COc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(Cl)cc2Cl)c1C#N	96928774	OWYLCCLIWNAHME-UHFFFAOYSA-N	409.276	5.489	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2cc(C(=O)/C=C/c3cc(O)ccc3O)c(O)cc2O1	238748858	ZMZZRVOVRJSTPE-UVXPNCNTSA-N	406.478	5.610	30	1	HKEF	
CCCCCCCC/C=C\CCCCCC/C=C/CC/C=C\CCCC(=O)OC	238787645	BFSRMICRNUJLCQ-HFXSNHKESA-N	404.679	8.870	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	253987045	YIKKMWSQVKJCOP-RXWQCWRLSA-N	400.647	6.568	30	1	HKEF	
C[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12C	255252257	OEUWSFOOMITSHN-AMBGQIJJSA-N	400.559	5.060	30	1	HKEF	
Cc1cc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586880211	VGCIGTSODLHBON-UHFFFAOYSA-N	421.378	5.794	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587067053	LLSMZULXSNSKMI-UHFFFAOYSA-N	413.624	5.706	30	1	HKEF	
CCCCCCCCCCCCc1c(CCCC(=O)OC)nc2cccc3c2c1CC3	587214111	MBMUHPPSBZBVSS-UHFFFAOYSA-N	423.641	7.293	30	1	HKEF	
N#Cc1cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2cc1C(F)(F)F	587272716	PETVRCJDTWOYHQ-UHFFFAOYSA-N	424.338	5.821	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)c1coc2cc(C#N)ccc12	587278106	DGKXFQBCFZBHLN-UHFFFAOYSA-N	409.614	8.749	30	1	HKEF	
CCCCCCCCCCC[C@@]1(CC(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	587400197	PCWRUWMEZYVRAU-DEOSSOPVSA-N	403.563	5.765	30	1	HKEF	
COc1c(F)cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C)cc1F	587626026	PPAJANGVZJIGMO-UHFFFAOYSA-N	409.276	6.468	30	1	HKEF	
OC(c1c(-c2ccccc2)[nH]c2ccc(F)c(Cl)c12)(C(F)(F)F)C(F)(F)F	587629538	AWHULERILZLSJS-UHFFFAOYSA-N	411.704	5.940	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2cccc(C#N)c2)N1	587732683	MFTPTWJXFSSXDU-LFVRLGFBSA-N	421.313	5.750	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccnc3C#N)cc2)N1	587773339	QSCCVZKOAAOOGB-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587845672	RUTDYLMNQBTLEX-JMKMQAPNSA-N	400.401	5.462	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1cccc(C)c1)N2C	653721723	DOFWOAYNOXVTDG-DEOSSOPVSA-N	409.574	5.634	30	1	HKEF	
N#Cc1sccc1COc1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1	963098748	JBQSMEYLCMYTQM-YKSBVNFPSA-N	404.510	5.448	30	1	HKEF	
FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1	1857649625	ZEZAMPDWKFNFFT-LIMNOBDPSA-N	416.255	6.582	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H](NC)C1	2356364175	UXTJCEHLGPWUQL-IOBQXAIJSA-N	412.662	5.096	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H](NC)C1	2356364177	UXTJCEHLGPWUQL-SWXXDHFOSA-N	412.662	5.096	30	1	HKEF	
CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O	2356695327	CEPGYONTKGWENW-UHFFFAOYSA-N	410.510	5.373	30	1	HKEF	
CC[C@H](C)C(=O)C=C(O)[C@]1(CC=C(C)C)C[C@@H]([C@](C)(O)CCC=C(C)C)OC1=O	2356725736	SHEGYJDJXRYPJS-CJOZULMCSA-N	406.563	5.199	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)Cc2ccc(O)cc2)C[C@@H](O)C[C@@H]1O	13650079	RYGBSZRPQTUWLJ-IOFFJAQLSA-N	422.609	5.712	30	1	HKEF	
C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O)C(=C)C	14813232	NPTHXJUVZWZDJB-UZUQRXQVSA-N	408.494	5.601	30	1	HKEF	biogenic
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O	15120649	GVXVZXDPRNGAOE-ZCFXJLACSA-N	408.494	5.640	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccc(C)cc1	53243818	ZEMABOSEBYPJKG-QNJFXAKOSA-N	402.623	5.592	30	1	HKEF	
C[C@@H]1C[C@@H](N/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)CC(C)(C)C1	72103566	ZMUIDTFVRHHJSJ-DYESRHJHSA-N	403.526	5.967	30	1	HKEF	
Cc1ccc(/C(=N/O)Nc2ccc(C(C)C)cc2)c(OCc2ccc(C(C)C)cc2)n1	72184077	YSQQKFTYXALJHP-UHFFFAOYSA-N	417.553	6.464	30	1	HKEF	
CCCCCCCCCCCC(=O)c1ncc(CCSCCC[N+](C)(C)C)o1	73224943	PLPZHEFHQPSTLA-UHFFFAOYSA-N	411.676	6.150	30	1	HKEF	
C=C1CC[C@H]2[C@]3(C)CC[C@@H](C(C)(C)O)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c[nH]c2ccccc12	85592902	OZUKTQAIGDLHCP-JEAHLELXSA-N	421.625	6.418	30	1	HKEF	
Cc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@@H](C)[C@H](c3ccc(C)cc3)N2C)cc1	103285042	MYJGQDAWAPCJPW-KQGWGJBNSA-N	412.577	6.630	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCC	140220935	SBHLCGPAXZLOLX-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCCCCCCCCCC/C=C/C/C=C/C[C@H]1COC(=O)C(=O)O1	238778699	KKLIWBRQYWFBNJ-POFJHILVSA-N	420.634	7.219	30	1	HKEF	
CC(=O)[C@@]12O[C@H](c3ccco3)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253636391	KFWQVULWJVNYFA-RRZZLENUSA-N	424.537	5.163	30	1	HKEF	
Oc1ccc(N=Nc2cccc(Cl)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1	299813747	UAGOWLXKRNEDAM-OBSYWNEWSA-N	420.900	6.048	30	1	HKEF	
O=C1CCCCCCCCCCC(=NOCc2c(F)cccc2Cl)CCCO1	472780519	JGPANZQJHGFBIL-UHFFFAOYSA-N	411.945	6.590	30	1	HKEF	
COC(=O)c1ccc(Oc2ccc3nc(CSc4ccccc4C#N)[nH]c3c2)cc1	586964862	MUZWZYRQRHVCCE-UHFFFAOYSA-N	415.474	5.306	30	1	HKEF	
N#Cc1cc(F)ccc1-c1nc2c(C(=O)Nc3ccc(C(F)(F)F)cc3)cccc2[nH]1	587158264	VNSXTMCUJQXVOA-UHFFFAOYSA-N	424.357	5.512	30	1	HKEF	
C[C@]1([C@@H](C#N)c2c(F)cccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587553954	BZMQKPOJZXUYJI-IUZBSBKLSA-N	423.827	5.212	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356420251	UHHQPKKABSPLSY-YAFONJPASA-N	424.625	5.833	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/OCCN3CCCCC3)CC[C@@H]12	5823075	QJSBEKGEUTUIBE-QXIJJHGKSA-N	410.602	5.410	30	1	HKEF	
Cc1cc(N[C@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)on1	28953051	YHRIVWOCSAKSAQ-MRXNPFEDSA-N	417.490	5.876	30	1	HKEF	
COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	40411637	KVLODOJZOXFBNP-PVKHHADTSA-N	422.521	5.943	30	1	HKEF	
S=C(NN=C(Cc1ccccc1)Cc1ccccc1)Nc1ncc(C2CCC2)o1	40565373	CBGVFXLSJABWPU-UHFFFAOYSA-N	404.539	5.070	30	1	HKEF	
CCCCCCCCCCCCCCCCCC/N=C(\S)c1cccnc1S	43226680	ONGFVVZZOJAMKX-UHFFFAOYSA-N	422.748	8.308	30	1	HKEF	
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(NC(=O)C(C)(C)C)cn1	73298471	LIUZXHGDAOUZLO-UHFFFAOYSA-N	423.904	5.186	30	1	HKEF	
C=CCCCC[N+]1(C)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	84596631	CCXOXKSAHHQWSK-ICTORGKJSA-N	413.629	6.630	30	1	HKEF	
Fc1cccc(COc2ccccc2/C=N/O[C@H]2CCN(Cc3ccccc3)C2)c1	95591828	JEVBLYOOXYADDX-RLWVUDJFSA-N	404.485	5.030	30	1	HKEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587189955	GXJNLSZPTXGXOE-SECBINFHSA-N	410.193	5.356	30	1	HKEF	
Cc1ccc([C@]2(CCCC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587331714	BUBGOYVTIMCORR-AHWVRZQESA-N	415.464	5.788	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587801512	LBZLKDGRZZVFLF-ZSEKCTLFSA-N	420.322	5.175	30	1	HKEF	
C=C(CCC1=C(C)CCCC1(C)C)[C@H](O)CCC(C)=CCCC1=CC(=O)O[C@@H]1O	2356541519	JXCLIVLCZCUOJG-VWNXMTODSA-N	402.575	5.519	30	1	HKEF	
CC(=O)O[C@@H]1C=C(C)CC[C@H](C(C)(C)OC(C)=O)CC=C(C)CC[C@@H]2O[C@@]2(C)C1	2356624558	HJGOJYQZBZIJIS-SVPADUAOSA-N	406.563	5.280	30	1	HKEF	
C=C(CC)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	5767962	DTZHHGIOBLSKDR-PHZDYDNGSA-N	410.686	7.721	30	1	HKEF	
CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCCC#N)c2ccccc21	38142807	OJUYAGNGKOVSRD-UHFFFAOYSA-N	415.541	5.256	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O	100588439	JVBPQHSRTHJMLM-VCAQAZSGSA-N	416.646	5.705	30	1	HKEF	endogenous,in-man
CO/N=C(\c1ccc(F)cc1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1	103278903	QTYYCYYGPUVGTO-MEFGMAGPSA-N	403.375	5.822	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CC[C@H]1CC[C@@H](CCCCCCCCC)C1	231934835	QIOAXSCBIPZQIO-OCBJUFRSSA-N	420.810	11.271	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Cl)cnc(Cl)c2[nH]1	587090570	YSLVFROSUUCQJE-UHFFFAOYSA-N	406.035	5.189	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(Cl)cc(I)c3)nc2c1	587182346	IEDZDHQSNUARGL-UHFFFAOYSA-N	414.033	5.013	30	1	HKEF	
C=C(C)COCCNc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513888	UVMFWIJBUDMKOE-SANMLTNESA-N	405.538	5.451	30	1	HKEF	
Cc1sc(-c2cscn2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587899213	XDOISWYGDNOSMG-UHFFFAOYSA-N	421.374	5.197	30	1	HKEF	
COc1ccc(NC2=Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857539206	SZSHRLLFCSFEQQ-HXUWFJFHSA-N	419.834	5.222	30	1	HKEF	
CC(C)[C@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12	1911572677	FHBSVEUEQGEYPU-NIRYUCEDSA-N	401.635	5.553	30	1	HKEF	
C[C@@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4[C@H](O)C=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@]23C)CC1=O	2356698040	BOZCJWOLHFKZQV-HZDNQLAYSA-N	424.581	5.083	30	1	HKEF	
CC=C(C)C(=O)[C@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C	2356798004	OSVHOYYZVAEGDX-LJQANCHMSA-N	413.558	5.666	30	1	HKEF	
C=C(CC[C@H](C)C1=CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356812618	BKMNJXNCYIPXLH-JFOABFLJSA-N	410.686	7.721	30	1	HKEF	
CC1(C)CC=C(c2ccc(C#N)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21	27648730	MBSFTWQYXVUVSD-UHFFFAOYSA-N	403.481	5.769	30	1	HKEF	
CC(C)[C@@H](C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	28701980	USROYZUBSQTDNW-IIMQCXAKSA-N	405.325	5.333	30	1	HKEF	
N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H](c1ccccc1)CCN3	40874276	RIOVTIYWCSJBGF-FQEVSTJZSA-N	418.422	5.999	30	1	HKEF	
Cn1cc(Cl)c(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)n1	58502106	IBNQHFYEBPSCCZ-GFXGDVFHSA-N	421.732	5.105	30	1	HKEF	
C[C@H]1CC[C@@H](C)N1/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72181550	MTXKLRLUDRBGDG-VCYIBEIOSA-N	401.466	5.782	30	1	HKEF	
CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)O)cc1)c1nc2ccccc2o1	95563332	OBXVXIAVXHBUKR-IBGZPJMESA-N	424.541	5.699	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@H]([C@@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12	95626238	FCKJYANJHNLEEP-JIEMXMCWSA-N	416.646	5.705	30	1	HKEF	in-man
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccc(O)cc2)/C1=C(/O)OC(C)C	103895203	HQCGMYKLHOADSF-BNMYHWGKSA-N	417.505	5.546	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C2C[C@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(O)cc1	103898804	MZGBGALSLUYVOE-YADARESESA-N	415.489	5.323	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)CC	169622683	GPOBFHYCZFFAEX-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
COc1ccc([C@]2(CCC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587332941	FALZFJHLXQVXQY-ZCYQVOJMSA-N	417.436	5.098	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(OCCN2CCCC2)ccc2ccccc12	587911576	WCZSKAVLXGLAJS-UHFFFAOYSA-N	405.925	5.376	30	1	HKEF	
COc1ccc([C@@H]2c3ccsc3CCN2Cc2ccco2)cc1OCCCC#N	962703498	CGKBLMPFOURWKQ-HSZRJFAPSA-N	408.523	5.180	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1nc2ccccc2n1C1CC1	963189875	MOAPWFHSOZHIIA-CLJLJLNGSA-N	404.517	5.584	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2c3nc4ccccc4c-3ccn2Cc2ccccc2)cc1	1857538689	FJLKUTUKUSVIDF-DTQAZKPQSA-N	418.496	6.094	30	1	HKEF	
C[C@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	2356444054	IQZKNNPWHIEUGO-BBQCXKHLSA-N	412.614	6.438	30	1	HKEF	
CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C(=O)C=CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12	2356632033	VBJZKTOFAFJBGM-KXHCDMLOSA-N	424.713	8.089	30	1	HKEF	
O=C1/C(=C/c2ccccc2)CN(C(=O)OCc2ccccc2)C/C1=C\c1ccccc1	5889715	CSPUMCDDBFCPRT-MUPYBJATSA-N	409.485	5.375	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(C)(C)[C@H]2CO2)C[C@@H](O)C[C@@H]1O	38791689	SFJYUNZVLXMJBD-WLCAHTOASA-N	414.630	5.579	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1	45484374	UHIAYSKMASNTPN-KGVSQERTSA-N	419.311	7.181	30	1	HKEF	
CCCCCCCCCCCCCC(=O)O[C@H](c1cnc(SC)o1)C(C)(C)C	49881546	LVFJSWHZSADWHA-OAQYLSRUSA-N	411.652	7.728	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)n2ccc3cc(C(=O)O)ccc32)cc1	72111149	IVECOJYQTQONHT-UHFFFAOYSA-N	407.510	5.962	30	1	HKEF	
CO/N=C(/c1ccc(F)cc1)c1ccccc1COc1ccc(C(F)(F)F)cc1	103278898	XONSYICLSFVREU-MEFGMAGPSA-N	403.375	5.822	30	1	HKEF	
CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(C#N)c1	114545419	IWXJZZOYVNLIOY-YRLLLCFKSA-N	419.484	5.901	30	1	HKEF	
CC(=O)C1=CC[C@@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O)[C@@H]3CC(=O)[C@]2(C)C1	238736087	DBQBYAIEWPVSPT-ZPRLYLNQSA-N	400.559	5.205	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/[C@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C	238766021	WKVRSJMJFGOQJH-RMYFHRDXSA-N	419.609	5.610	30	1	HKEF	
COc1cc(/C=C\c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(Cl)c1OCC(C)C	587047409	WMQXRTHKGQTEMP-PLNGDYQASA-N	406.873	5.173	30	1	HKEF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(COC(F)(F)F)[nH]c12	587126696	ZXEZCHKYQGZTGF-UHFFFAOYSA-N	421.272	5.010	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353733	LUHTVCRRJVHJKB-NFHQIWPSSA-N	424.556	7.346	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587733583	OTODAWLVMISJOI-LAJNKCICSA-N	411.274	5.343	30	1	HKEF	
CCCCCCCCOc1cc2[nH]c(/C=C/C=C/C(=O)O)nc2cc1Br	587964859	DJDIXXPQVGQQRR-AMMQDNIMSA-N	421.335	5.719	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1cccc([N+](=O)[O-])c1)C1CC1	963191537	PARPMFLQFQDBJM-FTJBHMTQSA-N	409.489	5.371	30	1	HKEF	
C[C@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356345033	JUGXQEJPWDYOJV-WZPUBLTDSA-N	400.647	6.568	30	1	HKEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2CC[C@@](C)(O)[C@H]2C1	2356354448	JSKOKCDHVRVIBY-CJERBULNSA-N	421.625	6.155	30	1	HKEF	
CC1(C)CCCC(c2ccc(C(C)(C)C)cc2)=C1/C=C/C#Cc1ccc(C(=O)O)cc1	1550229	IQKSCFUBGQSAHR-YRNVUSSQSA-N	412.573	7.254	30	1	HKEF	
N#Cc1cnc2sc(/C=C/C(=O)N3CCCC3)cc2c1Nc1ccc2[nH]ccc2c1	40404409	PFFHEEYWZHAUNY-GQCTYLIASA-N	413.506	5.028	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H]1O[C@H](COP(=O)(O)O)CS1	43504242	LZHKSGZWRUZMON-RTBURBONSA-N	410.557	6.035	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C(=C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	49111989	RJRCACRXYJZOGV-ZEFFSJCSSA-N	410.686	7.865	30	1	HKEF	
C[C@H]1C[C@H](N/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)CC(C)(C)C1	72103565	ZMUIDTFVRHHJSJ-UWJYYQICSA-N	403.526	5.967	30	1	HKEF	
CN(C)c1ccc(-c2nc3ccccn3c2/N=C\c2ccc(Br)cc2)cc1	100538268	SOWHRDMSYCTZHO-IWIPYMOSSA-N	419.326	5.580	30	1	HKEF	
CC(C)N(C(=O)C1CCC(F)(F)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O	103267223	AYPFEKWFRDZMAH-UHFFFAOYSA-N	411.514	5.411	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118915251	NFRXSIOHGADFRG-NBBFFCJGSA-N	424.713	8.233	30	1	HKEF	in-vitro
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cc2F)c1	587143864	MGXGYIZJLDYTHP-UHFFFAOYSA-N	421.815	5.268	30	1	HKEF	
CNc1cccc(-c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)c1	587235167	MKZMJIBZGAAKRD-UHFFFAOYSA-N	403.283	5.573	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341318	WVYQGLFQERSWPO-GVHPLLPZSA-N	401.437	5.335	30	1	HKEF	
CCOc1ccc(C=Nc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587387550	QBKUUXIZDOYVGP-SANMLTNESA-N	414.505	5.607	30	1	HKEF	
N#Cc1ccccc1COc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587502273	FLAGYBCNQPQTBC-AREMUKBSSA-N	409.485	5.723	30	1	HKEF	
CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587630359	ZAVVRUHKFIBPER-UHFFFAOYSA-N	421.715	6.479	30	1	HKEF	
COc1ccc(-c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)cc1O	587787582	VVCXZQWGOQWYEJ-UHFFFAOYSA-N	420.266	5.245	30	1	HKEF	
C=CCC(C)(C)c1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1	587954243	KUDPYWAYRUTBOH-UHFFFAOYSA-N	407.396	6.918	30	1	HKEF	
N#CCCCCCC[C@]1(c2ccc(F)cc2)NCCc2cccc(-c3ccccc3)c21	962659068	FIXVGVAPZPXSLQ-MUUNZHRXSA-N	412.552	6.746	30	1	HKEF	
C=C1C(=CC=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C=C[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	1857578693	HKXBNHCUPKIYDM-CEANPDOUSA-N	412.658	6.612	30	1	HKEF	
CCCCCCC[C@@H](C)CCCCC[C@H](C)CCCCCCCCCCCCCO	2356626017	HQEKHFMMNLLASU-FQLXRVMXSA-N	424.798	10.243	30	1	HKEF	
N#Cc1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1	3780989	VXGPTRVARWWDQI-VSGBNLITSA-N	408.545	5.370	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	25988840	GMRQFYUYWCNGIN-RRHPFYLJSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCCCCCCCC12C[C@H]3CC(C[C@@H](C3)C1)/C2=N\NC(N)=S	101158970	BFMPTQPLFQRISW-QWRIEHEVSA-N	419.723	7.093	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(CC3=C(O)C(=O)C=C(NCCCCC)C3=O)[C@H](C)CC[C@@]12C	156082382	OQKQUYZSWNBEQL-GTANMZPNSA-N	413.602	5.803	30	1	HKEF	
Cc1cccc(COc2ccccc2-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1	200844399	BVGDUEJZGYNXGI-UHFFFAOYSA-N	408.457	5.602	30	1	HKEF	
C=C(CC[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C	257573930	VRCVXRWYXYWACO-QHOSFSMFSA-N	412.658	6.590	30	1	HKEF	endogenous,in-man
C=C[C@@H](c1ccc(OC)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	299821374	LKVFCVBRHYOIFF-SFHVURJKSA-N	400.430	5.198	30	1	HKEF	
COc1ccc(Br)c2c1OC1=C(C(=O)CCC1)[C@H]2c1c[nH]c2ccccc12	299831037	ITOUEXVUKWHALB-IBGZPJMESA-N	424.294	5.470	30	1	HKEF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587071502	LBSFADXXMNXPAM-JURPQQIKSA-N	416.739	6.761	30	1	HKEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587629575	CIDIBRSWEWXCJP-UHFFFAOYSA-N	409.660	5.427	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCOc1cc(O)c(Cl)cc12	963194762	UEUYBJKDECSWIG-WIOPSUGQSA-N	416.908	5.195	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	2356533711	QGLZZXBNAZUHDF-HQQQOCRCSA-N	412.702	7.635	30	1	HKEF	
CC=C1C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CC(C)=O)CC[C@]4(C)C3=CC[C@H]2C(C)(C)C1=O	2356593662	SKHNEXWRHKHJFZ-NYNDYONOSA-N	424.669	7.332	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@]21C	2356851687	QIPMNTFZFUFTDE-HIOFDQQESA-N	416.646	5.635	30	1	HKEF	
CCCCCCCN1C(=O)NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)C1=O	43491389	JKDNIMFAAXNVBC-UHFFFAOYSA-N	419.352	5.759	30	1	HKEF	
CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)OCC)cc1	43598979	GBGWJZTVXCHHIV-UHFFFAOYSA-N	403.651	7.781	30	1	HKEF	
C/C(=N\Nc1ccc2ccccc2n1)c1ccc(-c2cccc(C(=O)O)c2Cl)o1	96272565	LBVACSIJIYULDH-DHRITJCHSA-N	405.841	5.683	30	1	HKEF	
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1cccs1)N1C(=N2)Sc2ccccc21	103238779	SEZDZZWENZMPBP-IBGZPJMESA-N	400.484	5.104	30	1	HKEF	
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CC#C[Si](C)(C)C)OCc1ccccc1	195516516	WVUUQBFLECODFZ-RMVKJWFISA-N	410.674	6.575	30	1	HKEF	
CCCCCCCCc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521267	DVYHRJAOPPCHEO-NDEPHWFRSA-N	404.594	7.349	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(C#N)(c3ccccc3)CC2)N1	587733050	NGMAHUKWBJKRLE-NYMDZQDESA-N	413.334	5.353	30	1	HKEF	
CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC)c1O	1857540371	OLHNYPMLBNGGOK-UHFFFAOYSA-N	405.627	6.425	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356420166	QQLMWTRURHXROM-NFXNNKPNSA-N	412.658	6.734	30	1	HKEF	
C/C=C(/C)C(=O)O[C@H]1C[C@@H](OC(=O)/C(C)=C\C)C2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	36418155	JLWLTGDPOZAAAS-LFVPMXKCSA-N	414.542	5.024	30	1	HKEF	
CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCCC)C=C1	43279088	UGWDXRIDTNFZQW-ATJXCDBQSA-N	421.629	8.071	30	1	HKEF	
CCCCCCCCCC(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	95598207	SEOWNFSGNNGODU-UHFFFAOYSA-N	413.558	5.551	30	1	HKEF	
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(OC)c(OC)c1	169337904	JXFXCYIYBHCTRF-UHFFFAOYSA-N	420.702	7.762	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](C(=O)/C=C3/C[C@@H](O)CC[C@]3(C)O)CCC[C@@]21C	238779865	XRFGFXGGECRLBE-YHOVRDTASA-N	418.662	6.073	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1	587231027	QHHFTFPUHUFAII-UHFFFAOYSA-N	411.362	5.267	30	1	HKEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C	587341196	WPTNGYMBBQKMKF-NOZRDPDXSA-N	401.437	5.316	30	1	HKEF	
C=CCC[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc(O)c(CCC)c2O1	587457533	JQHHATVQVJGMRC-JOCHJYFZSA-N	415.327	5.934	30	1	HKEF	
N#Cc1ccc(F)c(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1	1857591150	SXVBNJWPYGQMTB-UHFFFAOYSA-N	414.480	5.740	30	1	HKEF	
N#Cc1ccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)cc1	1857770757	UULRMMTULBECKD-UHFFFAOYSA-N	424.523	5.210	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356472788	JGPRZIQBLSTSOH-ZHNDOOKWSA-N	410.686	8.009	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356596543	NFSVGWISRPLYOZ-HOLWEHHSSA-N	418.662	5.571	30	1	HKEF	
C/C(=N\Nc1csc(-c2ccc3c(c2)CCC3)n1)c1ccc(Cl)c(Cl)c1	40425021	BGEMQQIPWVOFHJ-WYMPLXKRSA-N	402.350	6.442	30	1	HKEF	
C=C1C=C([C@@H](CCCCCCCCCCCCCCCCCCC)OC)C(=O)O1	49767867	TWBGKCDUZOAOPO-RUZDIDTESA-N	406.651	8.040	30	1	HKEF	biogenic
CCCCCCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68573655	FEZXWXKYEADKJL-QMMMGPOBSA-N	414.211	5.145	30	1	HKEF	biogenic
O=[N+]([O-])c1ccccc1/C=N/N=C1C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1	103293953	YVMRHCCKNIZHIP-DZSFOBGUSA-N	415.518	6.379	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	103993080	PVZYSNGFBAZPMY-DOMQTXCISA-N	404.304	5.066	30	1	HKEF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](SCCc1ccccc1)CC1=CC(=O)CC[C@@]13C	169302435	FZWHPBPVRBDEFM-UMIMZVJRSA-N	422.634	6.042	30	1	HKEF	
CCCCCCCC/C=C\CC/C=C\CC/C(Br)=C\CCCC(=O)O	169622007	NAMWJEXZJJYVSY-DONPXYLZSA-N	413.440	7.944	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)C)[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1	238754420	HKQIXOUMCBRAQG-DCDJFBNSSA-N	416.558	5.342	30	1	HKEF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2c(Cl)cc(C#N)cc2[nH]1	586980143	LBPCLNUOSPWNOU-UHFFFAOYSA-N	411.690	5.617	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccccc3C#N)o2)N1	587736024	YGEITBNVPFCLRZ-GTJPDFRWSA-N	411.274	5.343	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587802818	VDKFPTBQXJSZNE-YEJXKQKISA-N	420.322	5.175	30	1	HKEF	
CCCCCCCCNC(=S)n1nc(-c2ccccc2C(F)(F)F)cc1OC	587863495	LPKOKCLTOWTJMR-UHFFFAOYSA-N	413.509	5.661	30	1	HKEF	
CCCNc1cc(OCCC)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-]	587900681	PDVDMSPPSKEKMV-UHFFFAOYSA-N	402.878	5.267	30	1	HKEF	
Cc1ccnc2c1CCN[C@@]2(c1ccccc1)c1ccc([C@@H](C#N)c2cccs2)cc1	963079050	ZVAUZDCMLXOPAU-SQHAQQRYSA-N	421.569	5.545	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@H]1O	11616052	LWQQLNNNIPYSNX-JVLZIYSDSA-N	412.614	5.091	30	1	HKEF	
CCCC#C[C@]12CO[C@H](C1)[C@H](COCc1ccccc1)[C@H]2C/C=C/CCCC(=O)O	26007511	ZDGRUBILZFBAKV-BOLVHBSHSA-N	410.554	5.229	30	1	HKEF	
Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Br)cc2)cc1O	49089824	XDQSLUCFJBTDQU-NKFKGCMQSA-N	400.247	5.363	30	1	HKEF	
O=C(C[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccc(F)cc1	95588596	JETGLDDSPDHKEJ-AREMUKBSSA-N	411.456	5.182	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCCC(C)C	102191822	BNYPZWFLESHHNE-DTVLCKCOSA-N	412.746	10.397	30	1	HKEF	
C#Cc1ccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	141622925	TWCLCEJEWNFRIT-IZLXSDGUSA-N	414.593	5.205	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	223937047	VQNADUSXOPUIFY-UHFFFAOYSA-N	419.672	6.032	30	1	HKEF	in-vitro
C=C[C@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(COC(=O)CC(=O)OCC)CCC[C@@]23C)C1	238730854	MTTVVGISHSIUDB-MPKZYAHHSA-N	402.575	5.618	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@]1(CC#N)NC2(CC2)Cc2ccc(Br)cc21	961615529	PAQDLHGIGFGFGS-JOCHJYFZSA-N	406.327	5.074	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)CCCO	2356589346	FTNZYJHYERPLRL-WYMJOSIYSA-N	412.614	5.975	30	1	HKEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356598929	GNGRJSXLQYQGKU-AWVRQOIUSA-N	412.614	5.778	30	1	HKEF	
C=C(C)[C@@H]1CC[C@H](C)[C@]23Oc4c(c(OC)cc5ccc(=O)oc45)O[C@H]2CC(C)=C3C1	2356780986	HHFGXBZQVLHYPI-IEJSTOHGSA-N	408.494	5.413	30	1	HKEF	
C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=Cc2c(O)c(OC)c(OC)c(OC)c2O1	14589320	BHHCUPWHSLBPJW-ZYNUUPFYSA-N	402.531	5.745	30	1	HKEF	biogenic
C#C[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	26272490	ZDYWZQJKHBMNPF-RSKUXYSASA-N	410.686	8.633	30	1	HKEF	
CCCCC#CCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC	49785900	PONBFLXQXOEIOY-JQIJEIRASA-N	421.493	5.008	30	1	HKEF	
Cc1cc2c(cc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(C)(C)CCC2(C)C	64573621	GVDBEPWBYMSOIU-VQHVLOKHSA-N	401.377	7.547	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=S)Nc3ccc(C)cc3)cc2)cc1	73169897	LRDOJHIKFJOJAE-FRKPEAEDSA-N	402.519	5.709	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F	100704141	WDPXYKKNIXJUDZ-GMQRBVGNSA-N	407.432	5.713	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@H](C4CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1	141020127	QDWNFUXIAXDNBR-FKZPOXMTSA-N	405.557	6.382	30	1	HKEF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587645377	SPZFOJIKHRSHTR-UHFFFAOYSA-N	408.220	5.395	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1sc(Br)cc1Br	587918773	IMMKNGHUBZYNMK-UHFFFAOYSA-N	406.526	5.335	30	1	HKEF	
CC(C)(C)C1=C[C@]2(NCCc3c(Cl)cc(Cl)cc32)[C@@H](C(C)(C)C)C(=O)C1=O	963118826	ZWNPRCIWUQKFMF-DENIHFKCSA-N	408.369	5.121	30	1	HKEF	
C=C[C@](C)(C=C[C@@H](C)CCC=C(C)CC[C@H](C)C(=C)C)CCC=C(C)CCC=C(C)C	2356660403	FJYZTSTYDFHWJY-CHQNGUEUSA-N	424.757	10.563	30	1	HKEF	
CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	2356681027	BVLATQJWOBJIGT-XVCZCDOQSA-N	424.713	8.089	30	1	HKEF	
CCCCCCCCCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1	44405779	WJGBNRKBCQYGCF-UHFFFAOYSA-N	421.622	6.795	30	1	HKEF	
CCCCCC/C=C(\C)[C@@H](NC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1	49881797	BYFODPDPLDSJMG-XRGIRGSUSA-N	412.577	7.136	30	1	HKEF	
CCCCCC/C=C\CCCC[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O	85505882	JUYQJHAZODLQQW-CNECZXMQSA-N	401.635	6.762	30	1	HKEF	biogenic,in-vitro
C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccco4)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	96924234	OHAQEMJSPAYWAZ-ALUMOARASA-N	410.510	5.122	30	1	HKEF	
CCCC[C@@]12Cc3c(ccc4ccccc34)[C@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O	102890053	RHQFOKAZXDDBGQ-AHKZPQOWSA-N	410.469	5.704	30	1	HKEF	
CO/N=C(/c1ccc(C)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103276193	ZAXYLAAAIVGNKL-MEFGMAGPSA-N	400.400	5.387	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118923978	BTBRBCIRTOKWDH-JTQNJIBJSA-N	414.718	7.881	30	1	HKEF	
CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCCCCC	169622741	FEKCENHFTOIJHA-BIZOJYOKSA-N	402.751	10.887	30	1	HKEF	
C=C1CC/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	205510091	QWDHWPRHJSQLLA-QRYIEMSGSA-N	400.647	6.734	30	1	HKEF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2F)c1	587143685	WFSFYVZKXNMOHU-UHFFFAOYSA-N	402.816	5.441	30	1	HKEF	
CCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359082	ZMFAFWDEJZPAGZ-AHWVRZQESA-N	412.545	7.180	30	1	HKEF	
Cc1cc(Cl)cc2c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(C)(C)C)[nH]c12	587624761	UPIRUTVHUZRNJT-UHFFFAOYSA-N	417.752	6.443	30	1	HKEF	
CCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1	1857616071	OPHKUQZVJLYVDX-UHFFFAOYSA-N	416.635	5.588	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@H]1C=CN(Cc3cccc(C)c3)C=C1C(C)=O)C2=O	1857745429	NIOXAGMXVCHNDQ-PKTZIBPZSA-N	415.533	5.257	30	1	HKEF	
COC1(O[C@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)CCCCC1	2356330759	AGGYYWICUTUTCC-BDRJTKLXSA-N	400.603	6.066	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C	2356350475	CTGZKETZFACDNN-ZLSHEYHLSA-N	400.647	6.808	30	1	HKEF	
CC(C)CCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)C1=O	2356759716	PCPNXIVFZOIXJX-ZZTRNUCDSA-N	413.602	5.659	30	1	HKEF	
CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1	13581340	WYBPCMDGHZAMDV-UHFFFAOYSA-N	409.445	6.981	30	1	HKEF	
C=C1CCCC[C@@H]1[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	29415693	NZPCXKZTDCQMHF-QYBDOPJKSA-N	401.550	7.150	30	1	HKEF	
Clc1ccc2c(c1)OC[C@@H](n1ccnc1)/C2=N\OCc1ccc(Cl)c(Cl)c1	35001179	NPGHQVGPAVRKLX-WHTJBBQOSA-N	422.699	5.398	30	1	HKEF	
CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)C(=O)C1	40879231	GICZYFRIWCFCCG-IBGZPJMESA-N	400.902	5.034	30	1	HKEF	
COc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2	42965222	GNJHXXHKZSMLJI-NRFANRHFSA-N	400.881	5.710	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC1=C(O)C(=O)c2ccccc2C1=O	95595487	UMVLJCAYFPCVJC-MDZDMXLPSA-N	410.598	7.915	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3ccc(OC)c(Cl)c3)cc2=O)C(CC)(CC)C1=O	102252347	OOFITFNESRDIHY-UHFFFAOYSA-N	402.874	5.288	30	1	HKEF	
CCCC[C@@](C)(N)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882511	DKKYYLUWGSIGHL-HSZRJFAPSA-N	417.380	5.068	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)cc1C(F)(F)F	587913698	CSCDLVGGQJCVHV-UHFFFAOYSA-N	416.826	6.346	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Sc2ccc(C=O)cc2[N+](=O)[O-])cc1	587919576	QLUOKXJCIIMOEI-UHFFFAOYSA-N	423.877	5.620	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)ccnc2[nH]1	587964508	AIHIJFUSIHHTON-RWELCFJOSA-N	407.602	6.203	30	1	HKEF	
O=C1Nc2ccccc2C1=N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21	1857650818	LHZIRHHGRXVHSK-XAYXJRQQSA-N	409.489	5.471	30	1	HKEF	
CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(C)=O)[C@@H](O)[C@@]3(C)[C@@H](O)C[C@@H]12	2356401138	UMVZFBCJEYISPX-RHZVRARVSA-N	402.619	5.293	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356402395	GHGKPLPBPGYSOO-JHXIUNCFSA-N	412.702	7.945	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC)C4=C(CC[C@H](O)C4)[C@@H]3CC[C@@]12C)C(C)C	2356405991	JYFFGOKGYAJZFI-MWCUMTDASA-N	414.674	6.934	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1CCC[C@]12C[N@@]2C4	2356776549	XQRWIFURTZPZGW-CQZLQPTKSA-N	417.681	7.122	30	1	HKEF	
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1	34891664	SVMHTBVIPYVDIL-UHFFFAOYSA-N	411.248	5.508	30	1	HKEF	in-vivo
CC(=O)[C@@]1(O[C@H]2CCCCO2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	39143464	VITNBFPRGNLXMN-JXFGHYCFSA-N	414.586	5.389	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC(=C(F)F)[C@H]4C/C(=N/O[C@@H]5CCNC5)CC[C@@]43C)[C@@H]1CCC2=O	49807855	JXPPGSCZSMGTDD-QVMJCEBXSA-N	420.544	5.093	30	1	HKEF	
CCCCCCCCN1CCC2(CC1)O[C@@H](OC)Cc1c2cnn1-c1ccccc1	72118305	KAOJXFGRVRYMTH-XMMPIXPASA-N	411.590	5.069	30	1	HKEF	
COc1ccc(-c2nc3cnc(Nc4ccc(/N=C(\C)O)cc4)cc3n2C)cc1OC	82083378	NSTPHJAHFXCWJM-UHFFFAOYSA-N	417.469	5.004	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@H](O)c1ccccc1	98208977	LFNPKXLKUQCCJV-RPWUZVMVSA-N	405.623	5.678	30	1	HKEF	in-vitro
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)[C@@H]2SCCS[C@@H]2C1=O	102979096	AXFPIUJESBLGJQ-VZRBVCMZSA-N	404.641	5.471	30	1	HKEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@H](c1ccc(F)cc1)N1C(=N2)Sc2ccccc21	103238733	FBDIXNULEXKQSD-OAQYLSRUSA-N	412.445	5.182	30	1	HKEF	
N#Cc1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccc1N1CCCC1	113826376	HSGNCPAAWWYZCD-UHFFFAOYSA-N	409.415	5.378	30	1	HKEF	
CCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCC	169622307	WOZMIYHLAHMXGG-LUAWRHEFSA-N	422.738	9.708	30	1	HKEF	
CCCCCCCCCCC[C@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587441426	FMDXOSSLFJKSNM-CJFMBICVSA-N	416.558	5.665	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587591606	DCANJWFQRPBHSQ-SHQCIBLASA-N	422.436	5.260	30	1	HKEF	
C=C(CCCC(C)C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356394441	CFOXQEZGDCZKBP-YBNDYFSFSA-N	410.686	7.987	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356521748	KPQRMNLCIZLEFE-OGRAAZODSA-N	422.653	7.108	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C	2356606468	QXDHYSHOINNEAZ-VVXHSQRDSA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356684045	IUJSEAGAJKMVBJ-DZRZADDHSA-N	410.686	8.153	30	1	HKEF	
N[C@H](c1ccccc1)c1csc(N/C(O)=N/c2ccccc2-c2ccccc2)n1	82084035	UKRSPBROBXZWOT-OAQYLSRUSA-N	400.507	5.516	30	3	HKEF	
CC(C)[S@@+](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	26003878	KALVPLHXPXPTAM-FCSQAJEASA-N	419.739	6.609	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1c(F)cccc1F	26403536	VMHSXXYBIGKEMM-NYGDPNORSA-N	413.508	5.063	30	1	HKEF	
CCCCCCCC(=O)OCCC[C@@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800485	MLYWUDPUFFMOQV-BAZHDFBLSA-N	424.622	5.593	30	1	HKEF	
Cc1cc(Br)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)c1	53226635	WNIRRTILGJMHRQ-UHFFFAOYSA-N	408.299	6.056	30	1	HKEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccc(F)cc2)c(Cl)c1	62224716	KZGRCCJZQIWWRO-QFIPXVFZSA-N	419.843	5.405	30	1	HKEF	
N#Cc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1	473109922	ULODTCAXRIIVLU-UHFFFAOYSA-N	411.553	5.046	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H](N)[C@H](C)F)[nH]c2cc1Br	587125070	QHUWJGREFVHXLM-SJCJKPOMSA-N	400.336	5.423	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)nc2c1	587138718	RUBSANNRTQZOLD-UHFFFAOYSA-N	409.779	5.398	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OC(C)C	587487984	WZMYPSHQOZIIQU-HSZRJFAPSA-N	424.537	5.966	30	1	HKEF	
N#Cc1ccccc1[C@@]1(c2cccnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587498464	IRVGPYDLTCZEEF-RUZDIDTESA-N	414.892	5.394	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587815082	XZSJILATSZWWKX-SBUREZEXSA-N	418.394	6.727	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)c(Br)c1	587900067	LBGGMPXVBSVEEB-UHFFFAOYSA-N	414.524	5.582	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(COc2c(C=O)cccc2OC)cc1	587905840	KIHJKPBCVWEVNX-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
C/C(=N\NC(=N)N/N=C(\C)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1	653729321	MIFMNRJHZHZQFP-XUIWWLCJSA-N	405.590	5.544	30	1	HKEF	
CCCCCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccn1	653867849	XZAKQUHBBCBSGG-HSZRJFAPSA-N	420.553	5.744	30	1	HKEF	
C=CCC[C@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962953640	KALJLCSMGMRPGD-HSZRJFAPSA-N	401.472	5.567	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1sccc1Oc1ccccc1	963192431	JEFRCKOBQAHMFB-RSXGOPAZSA-N	422.553	6.753	30	1	HKEF	
COc1cc(/C=N\OC[C@@H]2C[C@H]2CC[C@H](C)c2cccs2)cc(OC)c1OC	1772625751	NZUZBESOPCCILS-KKWLOAHJSA-N	403.544	5.344	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(=C)CC[C@H]21	2356638894	VTVMRXMYDVQASV-SVPNHEPISA-N	410.598	7.158	30	1	HKEF	
C=Cc1cccc2c1N(CCCCCCCCCCC)Cc1cc3c(cc1-2)OCO3	53314874	KJIXRAASIBCKDD-UHFFFAOYSA-N	405.582	7.576	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC#CCCCCCCCC(=O)O	64587501	ROTBYPHXAHBCKN-UHFFFAOYSA-N	420.722	9.457	30	1	HKEF	
C=CC/N=C(/SCc1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1	82052175	HFVBZGZFRLFGTO-KQEYZTLISA-N	400.591	6.725	30	1	HKEF	
C=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	85547202	CTGZKETZFACDNN-LRZWWFQQSA-N	400.647	6.808	30	1	HKEF	biogenic,in-vitro
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1cc(C(F)(F)F)ccc1F	98083569	SLQOHSWHPUANJA-QWRGUYRKSA-N	407.407	5.038	30	1	HKEF	
CCCCCC[C@@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	101353422	KIFOOZXIDKFEPQ-LLNBACGCSA-N	416.602	5.242	30	1	HKEF	
N#Cc1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1C#N	587110778	KFMHVCXLUQIOMK-UHFFFAOYSA-N	408.305	5.129	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328420	AJDBXPIKRCWRKN-ZFNHMYRTSA-N	419.427	5.475	30	1	HKEF	
N#Cc1ccc2c(c1)CCCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340893	WBVLMBVONUTPGK-AZGAKELHSA-N	413.448	5.384	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](/C=N/Nc1ccccc1)(c1ccccc1)CC2=O	587471867	WBTQODKEVAOHDZ-AUXZNKLVSA-N	400.478	5.303	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C#N)c2[nH]1	587965115	NVRBJRGIONCIDF-XKEJGBKOSA-N	417.597	6.371	30	1	HKEF	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1ccsc1	1772623860	BLQLJYONHBBNPM-SOFGYWHQSA-N	400.459	5.226	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CF)=CC1	1857743659	SMBNKBVEAXWJJR-PZUNEJSGSA-N	418.549	5.349	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C	2356562867	HEUHMWCGNUTYFR-CSFYSOSTSA-N	410.642	7.273	30	1	HKEF	
COc1cccc(CCN(C)[C@H](C)Cc2cc(OC)ccc2C#Cc2ccccc2)c1	27657576	OJUSDRBLTZPJQD-JOCHJYFZSA-N	413.561	5.209	30	1	HKEF	
CCCCCCCCN1NN/C(=N\C(=O)Nc2c(C(C)C)cccc2C(C)C)N1	36349956	JADJVFAPYMGNDE-UHFFFAOYSA-N	402.587	5.011	30	1	HKEF	
CCCCCCCCCC/C=C\CCCCCC(=O)NCc1ccc(O)c(OC)c1	43815712	ZCMNYGNMOUHNJQ-SEYXRHQNSA-N	417.634	7.055	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccc(C(=O)O)cc32)cc1	49872037	YXHHWRVUZXTNSR-UHFFFAOYSA-N	422.525	5.286	30	1	HKEF	
Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)N[C@H]3C[C@@H](C)CC(C)(C)C3)ccn2)c1	72101789	GDTUSTOALMVNMF-QUCCMNQESA-N	409.574	6.246	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	103543681	IQRPYDZXQCQVQR-GJYNSDLRSA-N	403.478	5.070	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3C[C@H](CC(C)=O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621698	WCCDJKJOBCIYJT-SMKAPGMPSA-N	400.603	5.968	30	1	HKEF	
C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	204874408	FMTNXOIHNICEJZ-RVFLFKIDSA-N	424.669	6.900	30	1	HKEF	
O=CCCc1c(Cc2ccc(F)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586988782	QLDROTWWRXADJT-UHFFFAOYSA-N	411.432	5.013	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1cccnc1Oc1ccc(C#N)cc1)CC2=O	587490511	XSVIQNCMAHPMOA-QFIPXVFZSA-N	400.434	5.110	30	1	HKEF	
CC(C)c1c(CC(=O)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625584	FQECTPMTUYYJCD-UHFFFAOYSA-N	405.260	6.003	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@](C)(CCC#N)c2ccccc2)N1	587734684	SOBMYRMKCLXQIZ-IFZYUDKTSA-N	401.323	5.425	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#Cc3ccccc3)c2)N1	587817938	FQSHVRJPINZKQM-UPCLLVRISA-N	420.325	5.612	30	1	HKEF	
Cc1ccc(C)n1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882289	SMWISOCWWBBFHD-UHFFFAOYSA-N	411.332	5.111	30	1	HKEF	
CCOc1ccc(Cl)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1	653847558	YLJTVYGGMNXDLD-ACCUITESSA-N	408.881	5.919	30	1	HKEF	
COc1cccc2c3c(cnc12)CCN[C@]3(CCCCCC#N)c1ccc(Cl)cc1	963064298	GWXYZASRRHHAGY-RUZDIDTESA-N	419.956	5.760	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CCC=C(C)CC[C@@H](C)C(=C)C	2356684657	UJRFKENHJISTAF-OLUZHXLYSA-N	424.757	10.563	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)ccc2OCCN(C)C)c(F)c1	28471633	CTSQTBFKHKZMEP-UKTHLTGXSA-N	419.496	5.338	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(C#N)c2c1CCCC2	40936804	PWUSKHRHXMPHEU-GFMRDNFCSA-N	413.612	5.355	30	1	HKEF	
CCCCCC[C@H](C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	45284975	GZQCTONQLYWDCY-INIZCTEOSA-N	400.515	5.444	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2cc(F)cc(F)c2)c(Oc2ccc3ccccc3c2)n1	72101926	HKWOYMSDVOWOKF-UHFFFAOYSA-N	419.431	5.539	30	1	HKEF	
O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4)cc3)sc2c1	73224275	RRDXNMCZQPTQSG-UUYOSTAYSA-N	424.869	6.096	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1c(F)cccc1C(F)(F)F	98083572	KODAFJXIHJHPLL-QWRGUYRKSA-N	407.407	5.038	30	1	HKEF	
C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238765753	REIKWQJSNFFARX-UJZVVXLOSA-N	416.602	5.696	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc3ccccc3s2)N1	587855561	GSHTUCNKFKWKCK-FKIZINRSSA-N	415.331	5.494	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cccc1C(F)(F)F	587893035	RKTWDIVRYISUBY-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Cl)c1F	587894549	OGNIVFJZBUHFCE-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
COc1ccc([C@@H](C#N)[C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)c(Cl)c1	962668680	NVKQXYPTLAHBAT-NOZRDPDXSA-N	402.925	5.684	30	1	HKEF	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccsc1)c1ccc2c(c1)OCO2	1772601179	BNHRYSLGCVYFJF-SOFGYWHQSA-N	400.459	5.226	30	1	HKEF	
N#Cc1cccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)c1	1857757581	NISLQAWWITYWCY-UHFFFAOYSA-N	401.469	6.041	30	1	HKEF	
CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)C1CCCCC1	2356305404	TYBVNCMGPYJIPL-DHIUTWEWSA-N	401.615	6.371	30	1	HKEF	
CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356518816	DCHUFDLUIZXFQS-UXTDOALWSA-N	416.646	5.683	30	1	HKEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1[C@H](OC(=O)C=C(C)C)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]12C	2356574125	NVPKTQMHKYNPJW-SOFZBPIQSA-N	400.559	5.550	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]2CC[C@@]13C	2356761936	NMGBSMCZPMYTKL-NKFPTXPQSA-N	424.625	5.929	30	1	HKEF	
CCCCCC/C=C/C#CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	43362050	DNZQCJQSBTWFRB-CMDGGOBGSA-N	413.602	6.278	30	1	HKEF	
CCCCCCCCCCCCCCCCOCCCOCCCC[N+](C)(C)C	43693259	PEBQRXAGSNHKEN-UHFFFAOYSA-N	414.739	7.377	30	1	HKEF	
CC(C)=CC[C@@]1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C2=C1OC(C)(C)C=C2	59774681	QXEJNAWVPNHILD-SANMLTNESA-N	406.522	5.565	30	1	HKEF	biogenic
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CCCC3)nc2c1C#N	64527845	KMGNPVRCRXRNPP-FQEVSTJZSA-N	414.553	5.473	30	1	HKEF	
CCCOC1=C(CCC)C(=O)/C(=C(O)/C=C/c2ccccc2)C(=O)C1(CCC)CCC	102826068	HYNYVENBJALWKV-ALFBEORRSA-N	424.581	6.731	30	1	HKEF	
C[C@H]1N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H](c2ccc(Br)cc2)[C@@H]1C#N	104044696	JXDCNOOJZZUDON-LPDIDSCSSA-N	421.338	5.905	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCC	111961239	JBKPMCOKLJUDQU-MUUNZHRXSA-N	410.771	10.140	30	1	HKEF	
C/C1=C\Cc2c(O)c(Cl)c(C)c(c2O)/C=C2/C(=O)C(C)(C)O[C@@H]2/C(C)=C/CC1	214746332	XJTUYADTDTZVSU-MGUCUGMWSA-N	402.918	5.418	30	1	HKEF	
CON=C1[C@H]2C[C@@H](C)C[C@H]1[C@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	299811583	HUUQWXSFHOENTK-GVCQBIPESA-N	403.353	6.044	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526782	SBZRYVHFDBTKQS-LXFBAYGMSA-N	410.642	7.990	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2ccccc2Cl)N1	587697229	NAXGRQJZTAPBGX-VZMUKZCBSA-N	407.714	5.298	30	1	HKEF	
CCCc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587729570	CXVRUUXVQQGCCV-QKKBWIMNSA-N	401.323	5.232	30	1	HKEF	
CC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587815613	OAEDEODHVHXURH-XANFSVDVSA-N	402.307	5.010	30	1	HKEF	
COc1cc2c(cc1OC)[C@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963200696	FNGSATNUYUYLTD-SQHAQQRYSA-N	410.517	5.017	30	1	HKEF	
CC(Nc1ccccc1Oc1cccc(N)c1)=C1C(=O)CC(c2ccccc2)CC1=O	1857609840	OKAGYPRYAPTOAE-UHFFFAOYSA-N	412.489	5.463	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC[C@]3(C2)CC3(F)F)c2ccc(OC)cc21	1857629331	IFMWRXQUDHUZJL-XMMPIXPASA-N	418.572	6.632	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356337950	IZEARVDHWBTRLQ-HOBQTBAZSA-N	414.674	6.814	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356402396	GHGKPLPBPGYSOO-PYYRWUFESA-N	412.702	7.945	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CC=CC(C)(C)OC)[C@@H](C)C1=O	2356448635	KHLSTGAGUBFXRF-KCZVDYSFSA-N	420.590	5.121	30	1	HKEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1C=C[C@](C)(CCC=C(C)C)O2	2356619352	CTWSWRSNFKNYMF-SANMLTNESA-N	404.506	6.208	30	1	HKEF	
C=C(C)[C@](C)(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	2356649672	UODUGODPKOETER-YJSQRPAZSA-N	424.713	8.111	30	1	HKEF	
CCCCC[C@]1(c2ccccc2)CC(=O)C(Sc2ccccc2C(C)C)=C(O)O1	5973332	KRZNFWJIBYLXLE-RUZDIDTESA-N	410.579	7.094	30	1	HKEF	
N#Cc1c(Nc2ccc(F)cc2)nc(SCc2ccccc2)nc1-c1cccnc1	26645174	ZADPJRMAUZVTRG-UHFFFAOYSA-N	413.481	5.585	30	1	HKEF	
N#Cc1cnc2cnc(NC3CCCCCC3)cc2c1Nc1ccc(F)c(Cl)c1	28827308	KYAJOOBXJAYPTB-UHFFFAOYSA-N	409.896	6.172	30	1	HKEF	
CCCCCCCCCCCC(=O)OC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O	44031887	VADRSGILUPVRJF-UHFFFAOYSA-N	424.581	7.140	30	1	HKEF	
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1Cl	45254532	YBGYKWVITNXNIA-UHFFFAOYSA-N	422.790	5.747	30	1	HKEF	
CCCC1CCC(c2ccc(NC(=S)N/N=C3\C(=O)Nc4ccccc43)cc2)CC1	73158258	QYGXNHCQVPTNSA-UHFFFAOYSA-N	420.582	5.403	30	1	HKEF	
CCCCCCCCCCCC(=O)OC[C@@H](O)c1cc(OC)c(OC)c(OC)c1	95561710	CMPFIXQSCDMDTG-LJQANCHMSA-N	410.551	5.210	30	1	HKEF	
COC(=O)CCC[C@H]1C[C@@H]1[C@@H](C)/C=C/C=C(/C)CCC[C@H](C)CC#CBr	169622005	QKSQHUJBUPFKLU-LVUNREOLSA-N	423.435	6.657	30	1	HKEF	
CCC/C=C\C#CC/C=C\CCCCCCCC(=O)OCCc1c[nH]c2ccccc12	238741834	YTTXOFYGAUPLSL-ACHWKMRWSA-N	419.609	7.290	30	1	HKEF	
CCCCCCCCCCC[C@H](Cc1cc(OC)cc(O)c1C(=O)OC)OC(C)=O	238755344	PISHZYLDIQXGFP-HXUWFJFHSA-N	422.562	5.583	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cccc(OCc3ccccc3)c2[nH]1	587228378	QDEFRZKQQGBMCW-UHFFFAOYSA-N	407.558	5.551	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)Br	587626305	SQHFKERWHDRWAK-UHFFFAOYSA-N	424.085	5.684	30	1	HKEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1Cl	587876502	GXAZIXQMYOZORK-UHFFFAOYSA-N	417.119	5.019	30	1	HKEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OCc1ccccc1	587903729	OBRDVEJPCYCQIQ-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccccc1C)N2C	653742689	RQOKFPUUYQITDH-DEOSSOPVSA-N	409.574	5.634	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NC[C@H](C)CC)C1=O	1772654957	OQBIQYAAYLIDNT-DINXBWNVSA-N	413.602	5.659	30	1	HKEF	
C=C(C)C(=CCC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356525272	MCCDEYSIFZYTEH-OJMNJZCNSA-N	424.713	8.255	30	1	HKEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2SCc1ccccc1	27983914	PIFNKFZPXSBBRA-SASNSJNYSA-N	406.591	5.775	30	1	HKEF	
N#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1cccc2[nH]ccc12	40879385	CDSMVYVAOJOBOE-UHFFFAOYSA-N	423.520	5.320	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@@H]1O	43768011	GMRQFYUYWCNGIN-YBHPJOCRSA-N	416.646	5.705	30	1	HKEF	
CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC	148328423	HIONUDPBSAEMTF-FNORWQNLSA-N	406.783	11.335	30	1	HKEF	
Cc1cccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)c1	254029404	XNFRVCICTVIBTG-UHFFFAOYSA-N	418.497	6.544	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3)C(C)C	255261083	QLDNWJOJCDIMKK-MVEZRVCUSA-N	412.702	7.945	30	1	HKEF	
N=c1[nH]c2ccccc2n1[C@H]1S/C(=N\Cc2ccccc2)c2ccsc2S1	473244677	PHZOXBONAJOQSG-OZNYCYRCSA-N	408.577	5.452	30	1	HKEF	
Fc1c(Cl)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1F	587090082	JXXOYAYIMPGHCW-UHFFFAOYSA-N	406.582	5.419	30	1	HKEF	
FC(F)(F)Oc1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2cc1Br	587090107	LUDXSPGQYZLNJO-MRVPVSSYSA-N	415.490	5.147	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3ccccc3C(=O)c3ccc(F)cc3)nc2c1	587163142	LIBITKPKLCCYOG-UHFFFAOYSA-N	420.241	5.234	30	1	HKEF	
O=C[C@]1(c2ccc3ccccc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350497	DVJLBGKFLORAPE-AZGAKELHSA-N	412.416	5.138	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OCC)c1OCC	587521555	DJFAJOZKQCUZHX-HSZRJFAPSA-N	406.522	5.798	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544492	DUHOCBSSVUIDMI-REWPJTCUSA-N	408.837	5.313	30	1	HKEF	
O=C(/C=C/c1ccc(Br)cc1O)c1cc2ccc(Br)cc2[nH]1	1772593210	TXXWOVUCYOFZNK-ZZXKWVIFSA-N	421.088	5.295	30	1	HKEF	
COc1cc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1	1857541302	LRSVSVNVLXTXBP-UHFFFAOYSA-N	419.444	5.431	30	1	HKEF	
CC(C)=CCc1c(O)c2c(c(C(=O)C=Cc3ccc(O)cc3)c1O)OC(C)(C)C=C2	2356433493	KRZGSPKDWYNTHE-UHFFFAOYSA-N	406.478	5.392	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCCC(=O)O1	2356514454	GEDIPNYUUCCFOC-HHHXNRCGSA-N	422.738	9.684	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356530566	FSEFAXVBEFFTJL-XGZDGSBNSA-N	412.702	7.801	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@@H]1CCc1ccoc1	2356570417	IAXVXZLOCDEEHV-KQEUKVRNSA-N	400.559	5.471	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCCC(C)C)[C@H]1C=C(C)CC[C@H]1C(=C)C	2356586834	PLCJWBGFRGRJFS-UGIQSDBZSA-N	412.746	10.087	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]43C)(C2)[C@H]1OC(=O)C(C)=CC	2356746918	ZZCFLOJAMNYAGH-MKDWDYELSA-N	414.586	5.616	30	1	HKEF	
CCCCCCCCCCCCN1C(=O)C[C@H]2C(=C(N)Oc3ccc(C)cc32)C1=O	206391720	ZLUMDCLPHBNDJR-HXUWFJFHSA-N	412.574	5.321	30	3	HKEF	
Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3cccc(N)c3)c2)c1	28473914	XOMMCLVOPXZITN-CSKARUKUSA-N	414.549	5.389	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)N1	38153057	VHTVISLJQSODQM-ISKFKSNPSA-N	404.664	6.208	30	1	HKEF	
C=C(C(=O)O)[C@H]1CC[C@H](CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO)CO1	38628186	DDMJOFRBTNPRLF-PFIHGRDSSA-N	404.591	5.984	30	1	HKEF	
C=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CCC=C(C)C)CC/C=C(\C)CCC=C(C)C	62237363	LRCNPQXZCZKGDI-LYNJXREXSA-N	410.730	10.317	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1	72176927	BENPXLIQKFYNHW-UHFFFAOYSA-N	418.662	8.251	30	1	HKEF	biogenic
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc(O)cc2)/C1=C(/O)OC(C)C	103895213	HQCGMYKLHOADSF-LENUNQQDSA-N	417.505	5.546	30	1	HKEF	
N#CCCCCCC/C=C/CCCCCCCCCCCCCc1ccc(C=O)[nH]1	209599958	XFWLNFUSRURWSG-SOFGYWHQSA-N	412.662	8.471	30	1	HKEF	
CC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)CCCC(C)C)[C@H]12	253644186	HEXSDPGADCPCJN-MIPHNXKISA-N	412.702	8.233	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2c1	587132291	PKZVYCJJUQVROH-UPHRSURJSA-N	414.131	5.063	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(Cl)c2Cl)N1	587697717	TVLLYEOKEYZLAZ-VVVCHXIZSA-N	414.105	5.196	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587733917	PZIJGTCLPDUTRH-FATZIPQQSA-N	421.313	5.750	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1Br	587967370	OBTFSSQWDRIFPD-GVDBMIGSSA-N	417.391	6.744	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(=O)OCc2ccccc2)c1)CCC=C(C)C	653739766	NCCAOXMTARGOEF-LPAAKMMISA-N	416.561	7.101	30	1	HKEF	
C=C(C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@H]2CCC(COC(C)=O)=C[C@@H]1OC(C)=O	2356333429	RIXLTYIHFJVDGY-ZJZGAYNASA-N	404.547	5.058	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356342441	AFPIZEGCVWFIIW-FSPCLUPJSA-N	410.642	6.942	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@H]2CC[C@H]1[C@H]3OC(=O)C(C)=CC	2356446524	MCKZPYXLYSTBTP-JQNQFKAZSA-N	400.559	5.694	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1cnn(-c3ccccc3)c1N2	6482377	GGKVGSFKHSTURK-FEVZJFHWSA-N	401.554	5.331	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CC[C@@H](C2=CC(=O)O[C@H]2O)OC1	26966490	CVAZWHZRZNYCOV-YQYJOUFASA-N	400.559	5.082	30	1	HKEF	
CN(c1cccnc1)c1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1	29055733	CUIQYXHABOOZFA-UHFFFAOYSA-N	404.836	5.200	30	1	HKEF	
Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1	49802571	XEKBOOWAGDGLKF-UHFFFAOYSA-N	401.473	5.389	30	1	HKEF	
Cc1c(C#N)c2c(c(N3CC[C@H](N(C)C)C3)c1-c1ccccc1)OCC(C(C)(C)C)=N2	64526612	LFWBSEVPLQNFSD-IBGZPJMESA-N	416.569	5.185	30	1	HKEF	
O=C1C(O)=C([C@@H](Sc2ccc([N+](=O)[O-])cc2)c2ccccc2)C(=O)c2ccccc21	95593859	QODXVMFZTFNHFZ-QHCPKHFHSA-N	417.442	5.320	30	1	HKEF	
Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1	118645122	XKNDXALUSFQZAX-UHFFFAOYSA-N	402.925	5.276	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255211866	GEFOKMQFONNESX-BINCXHCSSA-N	424.757	9.300	30	1	HKEF	
C=C(C)[C@H](/C=C\[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255219847	IMWBKGMKWXIXEQ-NPJHIRIKSA-N	410.686	7.721	30	1	HKEF	
COc1ccc(-c2cc(/N=C3\SCC(=O)N3c3cccc(OC)c3)cs2)cc1	299864464	RHVXSFCUTBJTMF-DQRAZIAOSA-N	410.520	5.200	30	1	HKEF	
COC(=O)c1ccc(Oc2ccc3nc([C@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)cc1	587190512	JNIQGBBGBODHIE-HNNXBMFYSA-N	413.433	5.153	30	1	HKEF	
CCCCC1CCC([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587571303	QDWYHLLHRDYAFI-WSZKNNGQSA-N	419.521	6.003	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1c(F)c(F)cc(F)c1F	587865050	PMJHBMCVOLDTIG-UHFFFAOYSA-N	404.285	5.513	30	1	HKEF	
Cc1cccc(NC(=O)CCc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1	653719885	FZOKSHIXUZLZFJ-UHFFFAOYSA-N	417.512	6.167	30	1	HKEF	
CCCCCCCCCCCCC[C@H]1c2cc(OC)c(OC)cc2C[C@H](C)N1C	962645373	ZNECKSPYFBGHHU-URXFXBBRSA-N	403.651	7.322	30	1	HKEF	
CCCCOC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@]3(C)CC[C@H]2C)C1=O	2356393904	XGHYSICSWSEAKO-BLXGHBLYSA-N	400.559	5.840	30	1	HKEF	
N#CCOc1c(-c2cccc(Oc3ccccc3)c2)c(=O)[nH]c2cc(Cl)ccc12	13761253	BOHXAYKDDYJNCL-UHFFFAOYSA-N	402.837	5.543	30	1	HKEF	
C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(OC)c4oc13)C=CC(C)(C)O2	14584511	XPXBUMXEOVNYQI-UHFFFAOYSA-N	408.450	5.014	30	1	HKEF	biogenic,in-vitro
CC(=O)O/C=C/C(=C/OC(C)=O)CCC[C@@H](C=O)CC/C=C(\C)CCC=C(C)C	14825039	DCQMGZPVUPLZDY-UQRHOHPASA-N	404.547	5.969	30	1	HKEF	
Cc1ccc2c(c1)N[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	43067011	NRGNJTGMJOLKSS-NRFANRHFSA-N	400.444	6.236	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1cc(Br)ccc1O	84653032	DMLUDNPVUPWMFV-XYOKQWHBSA-N	409.279	5.630	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC	86050751	MVMRXTXLZRVLOT-UHFFFAOYSA-N	422.738	9.527	30	1	HKEF	endogenous,in-man
CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118937310	XWHBTBBUPBKDBB-LTZSBXGUSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
O=C(/C=C/c1ccccc1F)/C=C/c1ccccc1OCc1ccccc1[N+](=O)[O-]	169322149	KKDJPGZMIQFZLQ-WXUKJITCSA-N	403.409	5.609	30	1	HKEF	
Cc1c(Br)ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12	586914821	YHOCEIIDGRQTKL-FQEVSTJZSA-N	419.363	5.283	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1sc(Br)cc1C1CCCCC1	587919270	XBUCYGFSCNVUJX-UHFFFAOYSA-N	409.776	6.620	30	1	HKEF	
CCCCCCCCCCCC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O	653899202	GDIPUDRDOOUFST-JQIJEIRASA-N	400.389	5.470	30	1	HKEF	
COc1ccc(-c2c(/C=C/C(=O)/C=C/c3cccc(OC)c3)nc3ccccn23)cc1	1857656878	XDABBAQNWWAXEA-USJAFLQSSA-N	410.473	5.314	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H]1C[C@H](O)C2=C(CCCC2=O)O1	2356505496	GITXXYYJVGRWNH-VWNXMTODSA-N	406.651	7.405	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C	2356521750	KPQRMNLCIZLEFE-WHWDHXGYSA-N	422.653	7.108	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCCC(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C	2356586835	PLCJWBGFRGRJFS-WENKOVQDSA-N	412.746	10.087	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	2356609089	NFRXSIOHGADFRG-YHQCYXLESA-N	424.713	8.233	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356684050	IUJSEAGAJKMVBJ-ZHNDOOKWSA-N	410.686	8.153	30	1	HKEF	
CCCCCCCCCC(C)(C)CNC(=O)Nc1c(C(C)C)cccc1C(C)C	36349605	HLCKGGWJJNCBKI-UHFFFAOYSA-N	402.667	8.222	30	1	HKEF	
CCCCCCCCN(C(=O)c1cc2cc(SCC)ccc2[nH]1)c1ccccc1	43409506	GTVDGOVFARCMKK-UHFFFAOYSA-N	408.611	7.287	30	1	HKEF	
C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2)[C@@H]1n1ccnc1	66101552	QQERYPVYNLMURI-JZRXRZKVSA-N	402.281	5.133	30	1	HKEF	
C[C@@H]1C[C@H](Nc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)CC(C)(C)C1	82068816	BGOMHBGCFVIXGU-GCJKJVERSA-N	412.537	6.434	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@H]1O	100987889	GMRQFYUYWCNGIN-NNWVEHAGSA-N	416.646	5.705	30	1	HKEF	
CCCC[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	195479242	PRGRTLXHHLGKIA-PUHDZGQXSA-N	410.674	6.031	30	1	HKEF	
C=C(C)[C@H]1CC(=O)[C@@]23[C@@H](O)CC[C@@H](C)[C@]2(C)CC[C@@H](C)[C@@H]3[C@H]1c1c[nH]c2ccccc12	238769242	CTCFXRNJXWQDJI-FGPOXVBMSA-N	419.609	6.246	30	1	HKEF	
Fc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1Br	586911082	VHXXPWBNVHMQFG-GOSISDBHSA-N	423.326	5.114	30	1	HKEF	
C[C@H](C#N)c1cccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1	587188736	VFSXQZXPWYECMS-SECBINFHSA-N	410.193	5.518	30	1	HKEF	
Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626037	QBYSBLJLGLPUIX-UHFFFAOYSA-N	411.267	7.200	30	1	HKEF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587645267	NLEYFTFAGDGYFX-UHFFFAOYSA-N	408.220	5.395	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccccc3C#N)o2)N1	587736026	YGEITBNVPFCLRZ-LAJNKCICSA-N	411.274	5.343	30	1	HKEF	
COc1cccc(OCc2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)c1	587780787	IPSPPYOHSJVRSS-UHFFFAOYSA-N	423.394	5.708	30	1	HKEF	
C=CCOc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)cc1	587865093	UXIBMAWCRHLRBN-UHFFFAOYSA-N	416.399	5.221	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(F)cnc2[nH]1	587964546	BYYUHOCUBKCYJQ-VHMAXZGSSA-N	411.565	6.034	30	1	HKEF	
Cc1ccccc1[C@]1(CC(C)(C)C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963190181	DFPGIOXUZYHBCI-XRKRLSELSA-N	408.589	6.798	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@H]1c1ccc(OCc2ccsc2C#N)cc1	963239960	KBZWXUSZFMXFSE-IQGLISFBSA-N	402.563	5.945	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1ccc(OC)cc1	1772614326	RVYAACBMJPDKNF-APAVKTADSA-N	409.614	7.159	30	1	HKEF	
CCOc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C#N)-c1ccccc1CCC2	1857645260	NVNZYLKDJYGYDC-UHFFFAOYSA-N	409.316	6.481	30	1	HKEF	
Cc1sc(-c2ccc(C#N)cc2)nc1OCc1ccc(CN2CCCCC2)cc1	1857767458	QKJXEZPTKNFIJJ-UHFFFAOYSA-N	403.551	5.555	30	1	HKEF	
CC(C)CC[C@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@@H]1C	2356644275	ZHPAKFYPMMYZNI-WHPIHQOLSA-N	412.614	5.682	30	1	HKEF	
C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)C=CC(=O)C[C@@]1(O)CC3	2356788249	BYHFABYNKZJALV-RJCNQXPISA-N	406.610	6.494	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC)CC2=O	14813210	VRMRECOMNBQHJO-NSYGIPOTSA-N	422.521	5.904	30	1	HKEF	biogenic
C=CCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC	45337918	PJCLYYMFEIOAPR-UHFFFAOYSA-N	401.869	5.910	30	1	HKEF	
Cc1cc(Oc2ccc(/C(=N/O)NCc3c(F)cccc3F)cn2)cc(C(C)C)c1	72183395	RUIRDUXKUOWUTL-UHFFFAOYSA-N	411.452	5.510	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccsc1	200837381	SFXQZEKLNSEZSF-UHFFFAOYSA-N	400.459	5.355	30	1	HKEF	
C=C(C)[C@H]1CC/C(=C/CC/C(C)=C/CC/C(C)=C/CC2=CC(=O)C=C(C)C2=O)C(=O)O1	238767309	QLPPFXAWHWHPOA-YYKMCKDXSA-N	422.565	6.062	30	1	HKEF	
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(C#N)cc1	299829893	VSRXXKHITYLXGA-QHHQDWJLSA-N	424.629	7.166	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438887	IVBBKBSQCHTYGG-SNOBZRMMSA-N	419.521	5.219	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(Oc2ccccc2)c1	587875074	OCHFRBRWSUDUIZ-UHFFFAOYSA-N	424.327	5.691	30	1	HKEF	
CC#CCCCCCCCc1nc2c(I)cnc(Cl)c2[nH]1	587957336	XRROQWZFXLHKLD-UHFFFAOYSA-N	415.706	5.122	30	1	HKEF	
CCCCCCC[C@@H]1C[C@]2(C=C(C)[C@H]1C(=O)OCC)NCCc1c2sc(C)c1C	963011207	OKRZURDTJSGRMY-LFAGZIFBSA-N	417.659	6.212	30	1	HKEF	
CC[C@]1(c2ccc(OC)c(OC)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963194958	UWSVJHUMEDNWMJ-SQHAQQRYSA-N	412.533	5.480	30	1	HKEF	
COCOc1cccc(/C=C2\Cc3cccc(OCc4ccc(OC)cc4)c3C2=O)c1	1857633624	GBAVAYRFWRPLNN-FYJGNVAPSA-N	416.473	5.079	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\[C@H](C)Cc3ccc4c(c3)OCO4)C2=O)c1OC	1857635229	HWXAUDFIIRMZCP-HBIPXYGGSA-N	420.505	5.374	30	1	HKEF	
Cc1cc(Br)cc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1	1857762292	LCBWWHFPKZSRIR-UHFFFAOYSA-N	409.287	5.451	30	1	HKEF	
C=C([C@@H]1C[C@@H](CC)C(C)(C)O1)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@@H]5O[C@H]5CC[C@]4(C)[C@H]3CC[C@@]21C	2356379711	GBGGWNUFVGIUCL-ZTGZMTSKSA-N	424.669	7.093	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCc1cc(O)cc(O)c1	2356418414	IUDPZEISCKIKPI-UHFFFAOYSA-N	402.663	8.848	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)C=C[C@@](C)(O)C(C)C	2356427627	HVAVRRBYXYEBNC-TWVCXWDFSA-N	412.658	6.756	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3ccccc32)cc1	14191528	ZANBVDATZXNQDD-UHFFFAOYSA-N	421.537	5.891	30	1	HKEF	
CC(C)Cc1ccc(O)c(-c2cc(-c3cc(Cl)ccc3Cl)c(C#N)c(=O)[nH]2)c1	28821540	DLKAUSIPGLKJRN-UHFFFAOYSA-N	413.304	5.791	30	1	HKEF	
Cc1ccc(CS/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1	64521204	PBNPYLXVWPDUOT-HYARGMPZSA-N	413.369	7.459	30	1	HKEF	
CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(Cl)c2)c1	66074981	VWRADFNCHCVDPR-UHFFFAOYSA-N	416.952	5.860	30	1	HKEF	
CCCCCCCCn1c2ccccc2c2ccc(OCCS(=O)(=O)O)cc21	72112543	BEUBNLLZYYRDHQ-UHFFFAOYSA-N	403.544	5.422	30	1	HKEF	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Cl)c(Cl)c2)C[C@H]1c1ccc(OC)cc1	103169013	FPKSKDXGGMQRIV-LAUBAEHRSA-N	419.304	5.321	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3ccccc3C(F)(F)F)C2=C(O)C1	103530621	UTCODUAGKVLNQM-IBGZPJMESA-N	423.434	6.483	30	1	HKEF	
C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3	238733222	SEKFYFYIVMYTLS-YMDBRDODSA-N	402.575	5.608	30	1	HKEF	
Cn1c(-c2ccc3ccccc3c2)c([C@H](C(=O)NO)c2ccccc2)c2ccccc21	299861480	LMEIZQUQFIFYKE-XMMPIXPASA-N	406.485	5.636	30	1	HKEF	
Fc1c(F)c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(F)c(F)c1S	587133748	BGQMOWWSQFJUKK-UHFFFAOYSA-N	417.256	5.124	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccc(Cl)nc2cc1F	587895074	BKIDLGBZOJFGKM-UHFFFAOYSA-N	421.686	5.045	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@]12C(N1CCCC1)=C(Cl)C(=O)c1ccccc12	963231048	PXNGMUISTZWQHJ-DWXRJYCRSA-N	420.984	5.329	30	1	HKEF	
C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	1857607699	FNUYVHRKYLBMHN-QFIPXVFZSA-N	416.546	5.301	30	1	HKEF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(C#N)cc1F)C(F)(F)F	28862540	ARAFJNZXJVLHDR-HXUWFJFHSA-N	413.386	5.049	30	1	HKEF	
C=C[C@H](CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1	29342097	GXVIGVLZKIVXMN-OAQYLSRUSA-N	404.500	6.763	30	1	HKEF	
Cc1ccc(C/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)cc1	34860406	YGQAUNJUMTVZJI-JWQCQUIFSA-N	423.516	5.544	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OCC[C@H](C)[C@H]1OC[C@@H](C)[C@@H]1C	95636499	ZCUWWXOQGVECNU-CONSUNNSSA-N	410.683	7.708	30	1	HKEF	in-vitro
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F	100704138	WDPXYKKNIXJUDZ-ONZPZFSWSA-N	407.432	5.713	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CC	169622695	QVGGKRPICGQKFP-FRXPANAUSA-N	422.826	11.517	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1	206441045	KMYNFJUNXFDOIP-PSPQCVFOSA-N	404.594	6.209	30	1	HKEF	
COc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(Cl)c1OCC(C)C	587046422	TWSCCWQIYWCKCN-UHFFFAOYSA-N	423.822	5.817	30	1	HKEF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(C#N)cc4[nH]3)c(Cl)cc12	587077997	DVZPGISMFSZFJA-GFCCVEGCSA-N	407.857	5.287	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587691530	CEKCCAAKGRSAJY-NSPYISDASA-N	410.714	5.430	30	1	HKEF	
CCOc1ccc(C(C)(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878943	ZAKWRSYRWYLASL-UHFFFAOYSA-N	418.364	5.400	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc2nc(-c3ccccc3)cc(C(=O)O)c12	587911515	UYMSKRFEODRNJA-UHFFFAOYSA-N	413.860	5.662	30	1	HKEF	
N#CCCn1cc([C@@H]2NCCc3cccc(-c4ccccc4)c32)c(-c2ccccc2)n1	962662733	CKVMAVNQLZYJIY-MHZLTWQESA-N	404.517	5.366	30	1	HKEF	
C[C@]1(c2cc3ccccc3oc2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963183861	CBJOPLAVUOBZMJ-SHQCIBLASA-N	406.485	5.179	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCC(=O)O)c1cccs1	963188177	AFASTKSQROZOPB-RCZVLFRGSA-N	416.546	5.370	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)NCCc1ccccc1	1772583642	ZTOWGLSJZIIZNJ-DTGSVDDBSA-N	407.642	6.871	30	1	HKEF	
COc1ccc([C@]23O[C@@H]2C(=O)c2c(ccc4c5ccccc5n(C(C)C)c24)C3=O)cc1	1857602374	IHJKLMZVACBGJB-CLJLJLNGSA-N	411.457	5.057	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]21C	2356345725	ZDKITBVZRSMXSV-IXIDOEGASA-N	412.614	6.438	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC[C@@](C)(O)CO	2356624068	QOWCBCXATJITSI-OYHGBBGRSA-N	416.646	5.706	30	1	HKEF	
C#CC=CCCCC#CCCCC#CCCCC#CC#CCCCCCC=C[C@H](O)C#C	2356790343	FLQGXXINLXLPNA-WJOKGBTCSA-N	424.628	6.201	30	1	HKEF	
O=C(O)c1ccccc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1	13761586	QOPFKXVYVLMQQY-LFIBNONCSA-N	409.441	5.408	30	1	HKEF	
N#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	28885715	OJZBNIZQGHEHOH-RRPNLBNLSA-N	415.581	5.095	30	1	HKEF	
N#Cc1ccc2c(c1)C[C@@]1(c3ccsc3)OC3=C(C(=O)OC4(CCCCC4)C3)[C@@H]2O1	66167038	NVCUSCOVYUDNLG-ZJSXRUAMSA-N	419.502	5.021	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)c(F)c1	103624469	QFPKJOPJTKGZRW-MASSPIFQSA-N	415.461	5.401	30	1	HKEF	
CCCCCCCCC/C=C1/C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@H]12	238772376	GFTJDZSXIJIXDB-VCWBDWOLSA-N	408.623	7.209	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255250168	NYWZDGGKTLARLX-KIFGHIKOSA-N	400.691	7.635	30	1	HKEF	
Fc1ccc2[nH]cc(Cc3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)c2c1	587174313	HDKDLXMVHWRVBV-UHFFFAOYSA-N	401.285	5.812	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C\c2ccc(Br)cc2)cc1	587905633	CMWMXLNKDJAMBT-DAXSKMNVSA-N	423.737	6.681	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1cc(F)cc(F)c1)C1CCC1	963189296	CJNGQGFJBMLVRK-RRPNLBNLSA-N	414.499	6.131	30	1	HKEF	
N#Cc1ccc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(C(F)(F)F)cc3)CC2)cc1	1772646004	GEXCIJQFLUZOJA-UAPYVXQJSA-N	403.404	5.089	30	1	HKEF	
C=CCCCCCCCCCCCCCCCCCC=CC=CCCCCCC	2356447216	XHERHNRAMJOYTL-UHFFFAOYSA-N	402.751	10.887	30	1	HKEF	
C=C[C@@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356557459	PLRPCQBSVPIXPU-SLLISEIWSA-N	402.575	5.305	30	1	HKEF	
CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)C2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C	2356596348	JLWLTGDPOZAAAS-GUJWQKPFSA-N	414.542	5.024	30	1	HKEF	
CCCCN(CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1)CCCC	13825111	COTGZPSOROBFKK-MHZLTWQESA-N	411.630	5.709	30	1	HKEF	
CCCCCCCCCCCCOc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1	64264487	WVOFXTMJBTXFSH-VWLOTQADSA-N	410.558	5.318	30	1	HKEF	
Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)c(Oc2cc(Cl)ccc2Cl)n1	72185581	BPYRRDUAFRWZDJ-XMSNOBMOSA-N	408.329	5.603	30	1	HKEF	
CCCCCCCCCCCCCCC/C=C/C(=O)CCOc1ccc(O)cc1	85846773	MYBKZIBSVCJNBI-WUKNDPDISA-N	402.619	7.768	30	1	HKEF	
C=CCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1SCc1ccccc1	144226836	PLKSDRGNPRQGKD-UHFFFAOYSA-N	419.594	6.808	30	1	HKEF	
COC(=O)c1ccc(Oc2ccc3nc(C#Cc4ccc(Cl)cc4C)[nH]c3c2)cc1	587066745	GSNTWFNQRCNSCK-UHFFFAOYSA-N	416.864	5.503	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1oc(CC(C)C)nc1C#N	587866145	VJFGOUAMGPXGEY-UHFFFAOYSA-N	404.392	5.015	30	1	HKEF	
COC(=O)c1ccc2c(C3CCCCC3)c(C#Cc3cc(Cl)ccc3OC)[nH]c2c1	587911962	ABVZOWRKZKWOGS-UHFFFAOYSA-N	421.924	6.064	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2sc(S)nc12	587920809	NHVCWLUAXPOHEB-UHFFFAOYSA-N	410.745	5.409	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ncc[nH]c-2n1	587958132	AQNXMSRIFFEIHA-MDZDMXLPSA-N	412.666	8.055	30	1	HKEF	
CCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl	653895443	MABXOIXFVQECPN-SFHVURJKSA-N	404.293	5.316	30	1	HKEF	
Cc1c(F)ccc2c1[C@](c1ccc(Br)cc1)(c1ccc(C#N)cc1)NCC2	962142121	FPYLVFGYTJMSMV-HSZRJFAPSA-N	421.313	5.206	30	1	HKEF	
N#CC[C@@]1(CCc2ccccc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962646742	VGRVWBCIJUYSOB-IAPPQJPRSA-N	407.561	5.175	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1N1CCCCC1	963186991	HEADZYDVKDBCNR-VSGBNLITSA-N	407.561	5.889	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccnc1N1CCCCC1	963194057	MWPKDIHFLIKCSS-IZZNHLLZSA-N	408.549	5.284	30	1	HKEF	
CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@@H]1Cc2cc(Cl)ccc2C1=O	1772633196	IRSKLJAPYHNFND-GHTZIAJQSA-N	405.925	5.512	30	1	HKEF	
C=C[C@H](C)CC=C(CC=C(C)CCC=C(C)CCC=C(C)C)[C@H](C)CCC=C(C)C	2356425206	JCWJDRJIYCBBNM-LITSAYRRSA-N	410.730	10.317	30	1	HKEF	
CC(C)c1cccc(C(C)C)c1/N=C(\NC#N)NCC1(c2ccccc2)CCCC1	13833509	HKHVLGJARCSOPO-UHFFFAOYSA-N	402.586	6.093	30	1	HKEF	
Clc1ccc(COc2ccccc2/C=N/O[C@H]2CN3CCC2CC3)c(Cl)c1	95592486	QIWSELBRCGUQEC-BZLIYVJTSA-N	405.325	5.017	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](SCc5ccccc5)[C@@]43C)[C@@H]1CCC2=O	169302414	GZUXMTJGTHSCFF-UWBSNJKQSA-N	408.607	5.999	30	1	HKEF	
CC1=CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1c(O)c(O)cc(/N=C\CC(C)C)c1O	169730551	RBPGWOOSHFMNKR-ZOIDPMSCSA-N	413.602	6.893	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC(=O)C(C)(C)O	220250797	DDZHNKIBJQESJA-PRYXGPIGSA-N	414.630	5.913	30	1	HKEF	
CCCCCCCCC[C@@H]1C/C(=N\OCc2ccccc2)c2c(O)cc(O)cc2O1	299823377	DOAHLGQEXKAVNT-PCOHFRABSA-N	411.542	6.311	30	1	HKEF	
CCCCCCCCOc1cc2nc(-c3c[nH]ccc3=N)[nH]c2cc1Br	587249478	MPLJIJNWRZRVGH-UHFFFAOYSA-N	417.351	5.539	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339745	ZIPONTYJQPIKBZ-NGYIFUPDSA-N	405.400	5.095	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(C)c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c1	587641294	MJMONFKVBCYXHA-SECBINFHSA-N	419.331	7.001	30	1	HKEF	
C#CCn1c(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587755812	QSLLZMPVOUJJJN-MCMMXHMISA-N	411.318	5.108	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(C(=O)O)cc2OC)cc1	587905922	MXUGCDKOHRCUBA-UHFFFAOYSA-N	422.864	5.034	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587956637	IMGLDBAQTQDCBQ-UHFFFAOYSA-N	401.270	6.251	30	1	HKEF	
CCCCCCCC=CC(=O)CCCCCCC[C@@H](CCCCCCC)C(=O)O	2356692844	MZFOIBHOHIMICN-XMMPIXPASA-N	408.667	8.264	30	1	HKEF	
CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=CCCCC1=O)OC	2356755722	MFDHYPQDDSVRFS-OAQYLSRUSA-N	424.025	6.007	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1c(F)cccc1F	26403531	VMHSXXYBIGKEMM-ZNKCXWIKSA-N	413.508	5.063	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CCc2cc(O)cc(C#N)c2O1	27625222	ASQGJWWWDIONEZ-WHLSHWGASA-N	407.598	7.547	30	1	HKEF	
Cc1ccccc1-c1cc([C@H](OCc2cccc(C#N)c2)c2cncn2C)ccc1C#N	28357708	IGATXPCFVXOZFI-MHZLTWQESA-N	418.500	5.445	30	1	HKEF	
CCCCCCCCC(=O)O[C@@H](CO)[C@@H]1C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800433	VLRQZZIHXTUEJF-OAJFKOFXSA-N	410.595	5.201	30	1	HKEF	
N#Cc1cnc2ccc(NCc3nccs3)cc2c1Nc1ccc(F)c(Cl)c1	36177479	MQDSUQQVRVQHSX-UHFFFAOYSA-N	409.877	5.711	30	1	HKEF	
CCC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccccc1F	40866935	RCPVTGWPPJZIMC-VPCUTTBHSA-N	422.287	5.570	30	1	HKEF	
CCCCCCCC[C@H]1C[C@](CCCCCCCC)(c2ccncc2)C(=O)NC1=O	43888309	QNELUXVQPBSMQH-BKMJKUGQSA-N	414.634	6.483	30	1	HKEF	
Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C\c3cccc([N+](=O)[O-])c3)c2c1	61878103	MRHJELMQAQKKDF-NKVSQWTQSA-N	424.675	5.119	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCP1[C@@H]2CCCC[C@@H]1CC2	100049902	UNOOEFGBOLKBFW-VSGBNLITSA-N	422.722	10.615	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CC[C@H]1CC[C@H](CCCCCCCCC)C1	102186686	QIOAXSCBIPZQIO-DTXPUJKBSA-N	420.810	11.271	30	1	HKEF	
C[C@]1([C@@H](C#N)c2c(F)cccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587553955	BZMQKPOJZXUYJI-MHALITNNSA-N	423.827	5.212	30	1	HKEF	
C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC	587592585	AOMITNVZUXABKU-RDGATRHJSA-N	402.446	5.222	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587789285	CAQAMISJDYQNEK-FATZIPQQSA-N	424.313	5.377	30	1	HKEF	
C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC	587801005	IMKHHPNXXMNPSJ-LRTDBIEQSA-N	404.323	5.339	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c(NC(=O)OC(C)(C)C)c1Cl	587914580	DJZHNMFPMDMVOR-UHFFFAOYSA-N	410.272	5.888	30	1	HKEF	
C=C(C)C=Cc1c(O)c2c(c3c(=O)c(-c4ccc(O)cc4)coc13)OC(C)(C)C=C2	2356744101	CDVZEGRSSXSTSI-UHFFFAOYSA-N	402.446	5.645	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C	14720242	ZYOCVAPRXVCQQR-PWXYNOGFSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2[C@@H](C)[C@H]3[C@H]1C5	28111929	IDNRCZFCNAZKHZ-VMGIRMECSA-N	412.533	5.185	30	1	HKEF	
Cc1ccccc1-c1cc([C@@H](OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N	28358702	LNNBTFQWNBDZFR-HHHXNRCGSA-N	418.500	5.445	30	1	HKEF	
CC(C)(C)O/N=C/C(=O)NCCCCCCCNc1ccnc2cc(Cl)ccc12	28377641	CBHHLECZPNFVMK-JVWAILMASA-N	418.969	5.168	30	1	HKEF	
COC(=O)[C@H](Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc(C#N)cc2)cc1	39242729	UWKVDLFPPWFSLF-XMMPIXPASA-N	415.489	5.941	30	1	HKEF	
CCCCCCCN(CCc1ccc(O[C@H](C)C(=O)O)cc1)c1nc2ccccc2o1	95563666	OBXVXIAVXHBUKR-LJQANCHMSA-N	424.541	5.699	30	1	HKEF	
N#Cc1c(-c2ccccc2)c(/C=N/c2ccc(Cl)cc2)c(=O)n2c1[nH]c1ccccc12	102941095	MAJYVJLAHJLNKE-RWPZCVJISA-N	422.875	5.723	30	1	HKEF	
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(C(C)(C)C)cc1	103274904	FGEGMXHXWNJUDA-PNHLSOANSA-N	407.941	6.615	30	1	HKEF	
C[C@@]12CC[C@@H]3[C@H](CCC4=C(SCc5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253637497	GCQDIOXKRNEKFF-OZHGKRNBSA-N	408.607	6.349	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc(I)c3)c(C#N)c2c1	587642498	OBESCNGHKHSXBJ-LBPRGKRZSA-N	400.263	5.825	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(F)c2)([C@H](C)CC#N)N1	587733371	QRXKITORUUOFLO-VFGMZZLHSA-N	405.286	5.055	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cnccc2[nH]1	587958199	BURPTJOVUDXNBA-MDZDMXLPSA-N	411.678	8.708	30	1	HKEF	
COc1ccc([C@@]2(CCCCCC#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1	962617161	ASWPNXDGOVXEJI-SIBVEZHUSA-N	422.569	5.306	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21c2ccsc2CCN1C(N)=O	962703600	MGLVDTPQNMGWDC-YQGQALMASA-N	424.610	5.022	30	1	HKEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4cccc(C(F)(F)F)c4)cc(C)c3CC[C@@H]12	1772573726	HQIJOCZYAKCVLN-FXAWDEMLSA-N	416.395	5.258	30	1	HKEF	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(C(C)C)cc3)cc2)cc1	1772600514	SCGUYSWUFMAEQM-CAOOACKPSA-N	419.546	5.815	30	1	HKEF	
COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2cnc3ccccc3c2)cc1	1857770270	ZIDPBVGNDGCPQN-YPKPFQOOSA-N	420.472	5.367	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)CC[C@H](O)[C@]23C)[C@H]1CNC(=N)N	2356761327	YFYZOMDKMZGTIY-SXDRSIRFSA-N	415.666	5.072	30	1	HKEF	
CN(C)[C]1C=C(N=C2CCCN2c2ccc(Cl)c(Cl)c2)c2ccccc2N1	2356831693	VHLAZSYTIUBDFX-UHFFFAOYSA-N	400.333	5.510	30	1	HKEF	
C/C=C/[C@@](C#N)(/C=C/c1ccccc1)O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C	6019390	MJIPRGAFEPJHRL-GQOOKWFZSA-N	408.438	5.755	30	1	HKEF	
C=C1C[C@H](O)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	29486187	YTGAZPZBULSIMK-DXTFXBCFSA-N	416.646	5.705	30	1	HKEF	
CC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)c2ccc(O)cc2O)c(O)cc1O	34316584	ARIUOJMONLRTJR-NNVJOTTFSA-N	408.494	5.640	30	1	HKEF	endogenous,in-man
CCCCCCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68573657	FEZXWXKYEADKJL-MRVPVSSYSA-N	414.211	5.145	30	1	HKEF	biogenic
O=C(NO)[C@H](c1ccc(F)cc1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12	299864670	RTOAQIPBDWALJP-HSZRJFAPSA-N	410.448	5.765	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)C[C@H](C)CC(C)(C)[C@@H]3CC[C@]21C	535386101	WRWGAVHZMRVAHC-CTUQLNGPSA-N	424.757	9.300	30	1	HKEF	in-vitro
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587191946	UWWGCAWIDJFIEZ-VIFPVBQESA-N	410.193	5.356	30	1	HKEF	
C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OCCCC	587443004	SLQQGMCGLNTQMV-DVECYGJZSA-N	408.494	5.100	30	1	HKEF	
CCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1	587489754	PPXLFNGNJLWZOK-MHZLTWQESA-N	408.582	7.346	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(Br)c(Cl)c1C	587899991	KKSDPDQYQWDJMU-UHFFFAOYSA-N	404.518	6.126	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3	587907612	PCQDWTFKDMJSLP-UHFFFAOYSA-N	412.876	5.391	30	1	HKEF	
O=[N+]([O-])c1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1	1857592538	ZLKQBMGRZYIRAB-FYUVSABVSA-N	413.864	6.717	30	1	HKEF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)c3cc(C)ccc3C2=O)cc1OC	1857769278	NOUWREZZXPMEKF-UHFFFAOYSA-N	416.473	5.185	30	1	HKEF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356438754	RAICOBWSGUCLRY-HOLWEHHSSA-N	416.646	5.491	30	1	HKEF	
CCC(=CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356539234	HILQTTDYZZBKQD-QKUDDLIUSA-N	410.686	8.153	30	1	HKEF	
N#Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1	13582486	MXKGLSUKUMBHHW-UHFFFAOYSA-N	416.500	5.070	30	1	HKEF	
CCCCCCCC1=Cc2ccccc2[C@H](CC(=O)c2ccccc2)N1C(=O)OC	17654486	PPACICKWKGQNBF-DEOSSOPVSA-N	405.538	6.784	30	1	HKEF	
CN(C)c1ccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	22341062	UIWCPAQRXDXYMM-DHLKQENFSA-N	421.500	6.093	30	1	HKEF	biogenic
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	38900930	XWHBTBBUPBKDBB-IZDHLYCQSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
Cc1nc(C(F)(F)F)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	43379632	SGKUTFVUTBIBKR-UHFFFAOYSA-N	417.231	5.094	30	1	HKEF	
CCCCCCCCC[P@@](=O)(OCC)OCc1ccccc1Oc1ccccc1	44221463	DPRRSTFDCMKGSX-GDLZYMKVSA-N	418.514	7.976	30	1	HKEF	
CCCCCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1	148699318	FSXBEEUDIJCDQI-UHFFFAOYSA-N	414.458	5.285	30	1	HKEF	
C=C1CC[C@H](O)[C@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	169301109	XJPACCVLRWWBGH-JPCUSJGLSA-N	416.646	5.705	30	1	HKEF	
C=C1CC/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	199136188	QWDHWPRHJSQLLA-OEJAUTNESA-N	400.647	6.734	30	1	HKEF	
Cn1cc(C=Nn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21	253960953	FGPRJQDJDHNLQF-UHFFFAOYSA-N	418.909	5.152	30	1	HKEF	
COc1ccc(SC2=C3CC[C@H]4[C@@H](CC[C@@]5(C)C(=O)CC[C@H]45)[C@]3(C)CCC2=O)cc1	299810216	NDBWGWXGXUQIEU-QFCPRUNTSA-N	424.606	6.216	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(F)cc(Br)c3[nH]2)c1	587230551	LTVUADGKJSFJBZ-UHFFFAOYSA-N	422.261	5.010	30	1	HKEF	
COC(=O)c1cc(Cl)c2cc(Cl)cc(C#Cc3cc(Cl)ccc3OC)c2n1	587911575	LFLBMFIKEJUTMT-UHFFFAOYSA-N	420.679	5.390	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(CCCNC(=O)OC(C)(C)C)c(F)c1	587916347	JNSWRHQTUSVMPF-UHFFFAOYSA-N	417.908	5.345	30	1	HKEF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CC#N)C1(C)CCCCC1	961776230	LDVZUKGWNXUDRG-AREMUKBSSA-N	423.601	5.917	30	1	HKEF	
CCCCCCCCCCCC[C@@]1(C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962729059	GJUVNJYAUJFNAV-FYYLOGMGSA-N	411.552	6.859	30	1	HKEF	
Cc1cc2c(cc1Cl)[C@@]1(C=CO2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188547	KFGGYUQZNJWWEK-AZGAKELHSA-N	412.920	5.921	30	1	HKEF	
C=CCc1cc(/C=C2\CSC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O	1772578834	USKVGEAQIJFOHI-JFMUQQRKSA-N	404.531	5.338	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2ccccc12	1857619966	PMLPVWHROHEGPZ-UHFFFAOYSA-N	409.424	5.087	30	1	HKEF	
C=C1CC[C@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)cc(C)oc1=O	2356418757	VRKARWSULIQQLF-JWWRTFNISA-N	414.586	5.382	30	1	HKEF	
CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3=C(C)[C@H](O)C[C@@H]12)C(=O)O	2356631977	URTLRCMSNCFBBU-KXGHACLLSA-N	400.559	5.083	30	1	HKEF	
C[C@]12C=CC(=O)[C@@]3(C)C1=C(OC2)C(=O)[C@@]1(C)C2=CC[C@H](c4ccoc4)[C@@]2(C)CC[C@@H]13	2356674544	MHHWKYUSJKVZMV-LXQGTCKZSA-N	404.506	5.134	30	1	HKEF	
COc1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	4015860	JWTYSLHPBJLQQM-XUZZJYLKSA-N	408.457	6.035	30	1	HKEF	biogenic
COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)CCCCc2ccccc2)c1	27711279	BQCIEAONRZBNCK-XMMPIXPASA-N	411.589	5.981	30	1	HKEF	
CC(C)n1nnnc1[C@H](C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43079203	ZYOLWNDWLWOCNQ-AWEZNQCLSA-N	415.328	5.200	30	1	HKEF	
CCCCCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1	45316665	ZCEFHJQCAQWEKN-UHFFFAOYSA-N	409.555	5.434	30	1	HKEF	
CCCCCCCN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C	71296325	OTNIGNFYZBILQM-UHFFFAOYSA-N	421.625	7.842	30	1	HKEF	
C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C	101910070	JQVANXRIXMMSKB-QBIOUWPCSA-N	422.565	5.127	30	1	HKEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2cc(=O)oc3ccccc23)cc1	103177123	LDEOIQWOCVCXOW-VGOFMYFVSA-N	412.401	5.341	30	1	HKEF	
CCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCC	103233686	PHNPEMZSIUXHSO-UHFFFAOYSA-N	412.791	7.811	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCCCCCC	136812956	BBURCSMCPAGRGJ-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
C=C(C)C(=O)CC[C@@]1(C)C=Cc2c(cc(/C=C/c3ccccc3)c(C(=O)O)c2O)O1	238787102	NLDLSPIJXBWWOD-YHZGQTRVSA-N	404.462	5.351	30	1	HKEF	
C=CCCCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	299845568	CCXOXKSAHHQWSK-YDMIYVDJSA-N	413.629	6.630	30	1	HKEF	
CCCCCCCCCCC[C@@]1(c2ccc(O)cc2)CC(=O)c2cc(C)cc(N)c2O1	587405189	UZAFQPWKNZZELX-MHZLTWQESA-N	423.597	7.064	30	1	HKEF	
CCCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1	653813283	FALVZRWUTJGADD-UHFFFAOYSA-N	410.606	6.558	30	1	HKEF	
C[C@]1(c2c(Cl)cccc2[N+](=O)[O-])c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188150	AEOVCMIRCJQWQL-ISKFKSNPSA-N	417.896	5.635	30	1	HKEF	
CCCCCCCCc1ccc(O[C@H](C)C(=O)Cn2nnc(-c3ccccc3)n2)cc1	1857564720	QWPPDJDDJGJCRA-HXUWFJFHSA-N	420.557	5.280	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2CC=C(C(C)=O)C[C@]21C	2356330917	CQHNAARWYPDXEO-FHSVSHPDSA-N	414.630	6.502	30	1	HKEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O	14691520	SKFIILPFPHFEQW-WJNRHBMWSA-N	424.581	6.452	30	1	HKEF	
C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21	84740408	POEWSGYHCRXMIB-UHFFFAOYSA-N	414.549	5.715	30	1	HKEF	
CCCCCCCCCCCCCCCc1cc(OC(C)=O)c(C)c(OC(C)=O)c1	86051910	JOIGCDBDIQOQSW-UHFFFAOYSA-N	418.618	7.479	30	1	HKEF	
CCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1ccccc1	100050419	JUHBAUUOCQWJRU-UHFFFAOYSA-N	402.731	8.915	30	1	HKEF	
Cc1ccc(Cn2c(O)c(/N=N/C(S)=N/c3ccccc3F)c3ccccc32)cc1	101823280	LUWLFIASKWSSBI-CYYJNZCTSA-N	418.497	6.544	30	1	HKEF	
COc1cc(/C=C/C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)ccc1O	103191182	IQYRDMZOFAIPON-VQHVLOKHSA-N	424.493	5.650	30	1	HKEF	
CO/N=C(/c1cccc(Cl)c1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103276190	WFAUPZDOEOLXGO-OOAXWGSJSA-N	420.818	5.732	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cccc(C(F)(F)F)c1Cl	103276903	NURUYHHKVUOICL-GHMZBOCLSA-N	423.862	5.552	30	1	HKEF	
CCCCCCCCC/C=C/[S@@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O	169729675	SGWIXRCGYAAKMY-ABRKHCBXSA-N	420.571	6.030	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(O)c1	238787854	NBYXLYMVTWMCTA-UHFFFAOYSA-N	404.679	8.990	30	1	HKEF	
C[C@@]12CCC(=O)C(OC(=O)c3ccccc3)=C1C=C[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253663497	JFHSFIQPXPMSFO-HQVLYOBFSA-N	404.506	5.048	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	261498176	RUVUHIUYGJBLGI-KGOARNGWSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
C=CCc1cccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c12	587068264	OARLJBKSQMCMHQ-UHFFFAOYSA-N	400.869	6.058	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1	587070909	KELGRKAIKWPATK-RMKNXTFCSA-N	420.299	6.491	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587228072	HTWWYARXTSHJDA-UHFFFAOYSA-N	420.426	5.021	30	1	HKEF	
N#Cc1ccc2c(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)coc2c1	587278589	SHRQKHLKZNWFGL-UHFFFAOYSA-N	414.371	5.183	30	1	HKEF	
CC[C@]1(c2ccc(OC(F)F)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198435	VGYOGPOEPNVPRN-AHWVRZQESA-N	418.487	6.065	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2cc(OC)ccc21	1772636865	GPKMGIUFHASLFH-UHFFFAOYSA-N	414.590	5.349	30	1	HKEF	
C=C1[C@H](C)CCC[C@@]1(C)CC[C@@]1(C)C=Cc2c(OC(C)=O)c(OC)cc(OC)c2O1	2356332896	KWPUCJVPYXFYJR-VFRFXQOFSA-N	414.542	5.956	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=C[C@H](OCCCC)OC1=O	2356454057	XFALGVUKOGQTKL-XGVYZQAHSA-N	404.547	5.256	30	1	HKEF	
C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C	2356743843	HKMNNTWBKGKUAB-ONAGSAGBSA-N	410.730	9.674	30	1	HKEF	
COc1ccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1	4015863	JWTYSLHPBJLQQM-QPPBQGQZSA-N	408.457	6.035	30	1	HKEF	biogenic
C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1c(F)cccc1F	13737964	VMHSXXYBIGKEMM-IVFONSFGSA-N	413.508	5.063	30	1	HKEF	
O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CC[C@@H]2CCCC[C@@H]2C1	72182955	OUQKSVWWSOHZFE-BVIFAJHJSA-N	423.410	5.078	30	1	HKEF	
CCCCCCCCCCCCC/C(O)=N/S(=O)(=O)Oc1ccc(OC)cc1	84741331	UTESXLUVJKYSDG-UHFFFAOYSA-N	413.580	5.976	30	1	HKEF	
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC	85831546	KIIGOBUVEPNBDC-UHFFFAOYSA-N	408.711	9.137	30	1	HKEF	endogenous,in-man
CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2=CC1=O	95914197	OZXHGDBEMSKSQT-JFJSVVLASA-N	420.637	7.006	30	1	HKEF	biogenic,in-vitro
COc1ccc(CNc2nc(-c3ccccc3)c(Cc3ccc(C#N)cc3)s2)cc1	210711394	YDLKRSNHZGYRKZ-UHFFFAOYSA-N	411.530	5.893	30	1	HKEF	
C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1	299868562	RTYLHNDNHPELSN-UHFFFAOYSA-N	417.597	5.515	30	1	HKEF	
C=CCc1cccc2nc(/C=C\C(=O)Nc3cc(NC(=O)CCC)ccc3Cl)[nH]c12	587049944	JYVQCXWCCBSSNX-SEYXRHQNSA-N	422.916	5.335	30	1	HKEF	
O=C(c1ccc(C(F)(F)F)cc1)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587629535	AQXDSOHTZKDPAV-UHFFFAOYSA-N	409.688	6.229	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2cccc(F)c2)nc1	963198850	WWSFBEQDQBZYOZ-VSGBNLITSA-N	419.503	6.100	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356474957	KWNYTPSKDBPUHA-CFBJAQCNSA-N	412.658	6.734	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]2CC[C@]13C	2356620295	MHVQURVXZWOWCF-LHHNJDICSA-N	424.625	6.121	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC[C@](C)(O)CO	2356624071	QOWCBCXATJITSI-SSYLPOJKSA-N	416.646	5.706	30	1	HKEF	
CCCCCCCCCC[C@]1(C)SC(=O)C(CCC)=C1OCCCCCCO	44018176	FSYSKWAPJXUBHD-DEOSSOPVSA-N	412.680	7.173	30	1	HKEF	
CCC/C(=C/C(=O)CCc1cc(OC2CCCC2)c(O)cc1Cc1ccccc1)CO	85625187	XBZXPLPYEXREDF-PGMHBOJBSA-N	422.565	5.525	30	1	HKEF	biogenic,in-vitro
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	95918776	KQLIEAJMXAYVAV-LPJPOILFSA-N	408.670	7.785	30	1	HKEF	biogenic,in-vitro
Cc1cc(/C(C[C@H](c2ccc(Br)cc2)c2ccccc2C)=N/O)ccn1	96273733	LNPHHOCWZOSXKI-MUTZGBHFSA-N	409.327	5.861	30	1	HKEF	
CCCCCCCCCCCCCCCCCCc1nc(N(C)C)nc(OC)c1O	96921432	UXNQHFNNAURADL-UHFFFAOYSA-N	421.670	7.061	30	1	HKEF	
CCCCCCCN1[C@H]2CC[C@H]1CC(CCOc1ccnc3ccc(OC)cc13)C2	101782469	WLRHAGSSBMTVJT-VXKWHMMOSA-N	410.602	6.226	30	1	HKEF	
Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cccc(-c4cccc(C#N)c4)c3)cc2)ccn1	103294198	TXJRQLUWERMPAI-FQEVSTJZSA-N	417.512	6.338	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(Br)c1Br	587901496	FTIUJQQGWOEREV-UHFFFAOYSA-N	400.497	5.273	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1cc[nH]c1)C3	2356770117	XKESOUCFGAJBIK-KTRZFZSDSA-N	407.642	6.547	30	1	HKEF	
Cc1ccc(/N=C(\O)c2cnc(C(=O)NC3CCCCC3)c3ccccc23)cc1Cl	4563408	KUQGNUCKMOHSNQ-UHFFFAOYSA-N	421.928	5.895	30	1	HKEF	
CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@H](C)CC2=O	15120558	ISUDURLJZPCYDL-YDAPUKMYSA-N	412.570	6.459	30	1	HKEF	biogenic,in-vitro
C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O	29391547	HSOOTEOVESJJTG-VMRBEBDDSA-N	418.662	6.095	30	1	HKEF	
O=C(/C=C/c1ccccc1)S[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	39233090	ZUYBATHPTZTUAR-AIADIJKESA-N	403.334	5.904	30	1	HKEF	
C=CCc1ccc(OC(=O)NCc2ccccc2)c(-c2ccc(OC)c(CC=C)c2)c1	84620174	VCVXWPYYXAANOC-UHFFFAOYSA-N	413.517	6.108	30	1	HKEF	
O=C(Nc1ccc(F)cc1)Nc1ccc(N=C2C(=O)Nc3ccc(Cl)cc32)cc1	473107778	KRTVCRUXXBNZBC-UHFFFAOYSA-N	408.820	5.196	30	1	HKEF	
Fc1cc2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2cc1C(F)(F)F	587120715	UFZCMQVCUXFNDE-UHFFFAOYSA-N	406.183	5.149	30	1	HKEF	
N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625795	NIRIAVHWDYIPGT-UHFFFAOYSA-N	408.345	6.623	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21	587726031	HKWHIJZPTFNIGM-RDXCRGQUSA-N	405.286	5.055	30	1	HKEF	
O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1cccc(OC(F)(F)F)c1	1857754433	IHRPXVIHDVXMTG-WOJGMQOQSA-N	424.374	5.627	30	1	HKEF	
C=C1CCCC(C)=C1CC[C@@]1(C)OCCCN1C(=O)C=C(C)c1ccc(O)cc1O	2356705606	WQWRBKFAJXADRV-RUZDIDTESA-N	411.542	5.303	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	27555826	OFHCOWSQAMBJIW-CUFDLROGSA-N	400.647	6.590	30	1	HKEF	
Cc1[nH]cnc1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1	28604186	OFPIRLSSVDUKQU-UHFFFAOYSA-N	406.852	5.286	30	1	HKEF	
CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C	34475379	XVXGGPZGKJFERV-JRCZCWHHSA-N	424.669	7.476	30	1	HKEF	biogenic
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(F)cc2)cc1	71341972	DLMKXIIBHKOJBC-JMAUVIMASA-N	418.464	5.918	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccccn2)c(Oc2ccc3oc4ccccc4c3c2)n1	72101528	UOXFVMOBDVNIDL-UHFFFAOYSA-N	424.460	5.402	30	1	HKEF	
CCCCCCCCCCCCNc1cccc([C@]2(O)NC(=O)c3cnccc32)c1	73168634	VRAGRRVCHCWBDT-RUZDIDTESA-N	409.574	5.351	30	1	HKEF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(C)cc3)coc12	95099511	SHCCDOFTQHBUCP-OAQYLSRUSA-N	420.505	5.168	30	1	HKEF	biogenic,in-vitro
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccc(F)cc2)c1	200850608	ANTLKGOUDCGSFP-UHFFFAOYSA-N	412.420	5.432	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H]4C(=O)C=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	238760276	GYXGBILFHHDBLR-XDRIJKKTSA-N	420.593	6.422	30	1	HKEF	
CCCCCCCC/C=C\CCCCCC/C=C\CC/C=C\CCCC(=O)OC	238787642	BFSRMICRNUJLCQ-GMBCUUNTSA-N	404.679	8.870	30	1	HKEF	
C[C@@]1([C@@H](C#N)c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505037	SHKSHCGWGVIHIF-UGKGYDQZSA-N	410.311	5.359	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602335	JFUGUSUFSXJPIU-YPIFBVEZSA-N	408.538	6.809	30	1	HKEF	
CCCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1	587878430	CRVDDGMIEORZQI-UHFFFAOYSA-N	416.348	5.385	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc2c(Cl)nccc2s1	587898024	BCCNWOFARFKDEB-UHFFFAOYSA-N	423.752	5.161	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccco3)cc(C(=O)O)c2c1	587909061	OTMJBILOECVPLV-UHFFFAOYSA-N	403.821	5.255	30	1	HKEF	
C[C@@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356312204	IUSLCYDEWITGFD-ODHKWNFGSA-N	416.646	5.731	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]12O[C@@]1(CC=C(C)C)C(=O)c1c(O)cc(O)cc1C2=O	2356611037	HKGKESKEIDMUJE-DQEYMECFSA-N	410.510	5.424	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2C[C@]23C[C@]2(C)[C@H](C[C@H]13)C[C@]1(C)[C@@H]3CC[C@H]4O[C@H](C[C@]15C[C@@H]52)[C@H]3C4(C)C	2356708488	RNQWQJKFMSEBOO-BPEJBELJSA-N	420.681	7.261	30	1	HKEF	
CC1(C)CC(=O)C=C(c2ccc(COC(=O)c3cccc(C(F)(F)F)c3)cc2)C1=O	61921087	BYCXQYHLYBCMBY-UHFFFAOYSA-N	416.395	5.014	30	3	HKEF	
C[C@](C#N)(COc1ccccc1C(F)(F)F)NC(=O)c1ccc(-c2ccccc2)cc1	29045629	PJWOZWGSBHSBCM-QHCPKHFHSA-N	424.422	5.463	30	1	HKEF	
CCCCCCCC(=O)N[C@H](c1ccccc1)[C@@H](OP(=O)(O)O)c1ccccc1	43443299	AJKAPBDAGRGMLO-YADHBBJMSA-N	419.458	5.055	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N[C@@H]1C[C@@H](C)CC(C)(C)C1	72179974	DZBGRQVAMNKBND-QZTJIDSGSA-N	411.546	5.601	30	1	HKEF	
N#Cc1ccc(C(=O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	96258445	VKAGDSVLRSNLDN-UHFFFAOYSA-N	415.489	5.439	30	1	HKEF	
CCCCCCCCCCCCCOc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1	141888758	VXNIPZPXJKOBFD-UHFFFAOYSA-N	417.594	5.385	30	1	HKEF	
CC(C)=CC(=O)[C@]12Oc3c(c(=O)oc4cccc(C)c34)[C@@H](O1)[C@@H]1[C@@H](C)CC[C@@H]1[C@H]2C	238736575	KXBRVHYTQIIVJR-UBWSPPLRSA-N	408.494	5.095	30	1	HKEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](C(C)(C)S)CC[C@@H]3C)c1	587366034	QMUMZJDZPHSTQK-KXBFYZLASA-N	417.574	7.346	30	1	HKEF	
C=C(C)COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587798217	YRTYRHPOFHJNQV-LRTDBIEQSA-N	420.322	5.175	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356770039	UXNDUVPYZXAOAN-ZFBDSDMXSA-N	424.713	7.945	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	4862775	GMRQFYUYWCNGIN-WJBPREEXSA-N	416.646	5.705	30	1	HKEF	
COc1cc(CC[C@@H](O/C(S)=N/CCc2ccccc2)c2ccccc2)ccc1O	13489515	AMPFODWNNQUKAB-HSZRJFAPSA-N	421.562	5.620	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@@H]1[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	49051092	BYEMECTZNQCSFF-LMFASAPVSA-N	403.353	6.044	30	1	HKEF	
COC1=CC(c2ccc[nH]2)=N/C1=C/c1ccc(CCCCCCC/C=C/C(C)=O)[nH]1	58582980	CQTIICBJZPDNEU-CFDZKKHRSA-N	405.542	5.745	30	1	HKEF	
CCCCCCCCCC(=O)O[C@@H]1[C@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C	85989650	MVGSSLGEJSXBBZ-FYYLOGMGSA-N	416.514	5.050	30	1	HKEF	
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccc(Cl)cc2)cc1	95556664	XXHXSMOZEJLAPV-UHFFFAOYSA-N	412.876	5.220	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCC(C)=O	169622789	MUKIPZDVTNEZJW-MHZLTWQESA-N	408.755	10.204	30	1	HKEF	
COC(=O)[C@H](/C=N/c1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl	169687952	UMFOIUUTTZKMLD-RVDRBWKSSA-N	405.203	5.375	30	1	HKEF	
C=C(C)/C(=C\CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	217248348	MCCDEYSIFZYTEH-CDXQRKPWSA-N	424.713	8.255	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@]12C	238747582	LQIHPUFPPBIWGV-ZFJMHSOLSA-N	410.730	9.508	30	1	HKEF	
C[C@@H](c1nc2cccc(C(F)(F)F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130368	SPRZRQYFTGSGOK-YFKPBYRVSA-N	414.712	5.916	30	1	HKEF	
Cc1nc2cccc3c2c(c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC3	587210188	ISZBXHDRKODWPA-UHFFFAOYSA-N	401.272	5.653	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2	587400693	NKNVLCMNBRGDOJ-RDGATRHJSA-N	406.526	5.319	30	1	HKEF	
O=C(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587629932	OCKHSBYARQMYKK-UHFFFAOYSA-N	409.688	6.229	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587770957	LCNVBAWOKWFLHH-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
CCOc1nc(-c2cc3ccccc3o2)cc(-c2ccc(Cl)cc2Cl)c1C#N	653719889	GPIJHKYYWICAJS-UHFFFAOYSA-N	409.272	6.739	30	1	HKEF	
CC[C@@]1(c2ccc(C#N)cc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961781339	XESYSJQAIVNASD-AREMUKBSSA-N	417.553	5.363	30	1	HKEF	
O=C1/C(=C/c2ccccc2)CN(Cc2ccc3ccccc3c2)C/C1=C\c1ccccc1	1772629547	YYQJDQOYLBWLJL-POAOKBCDSA-N	415.536	6.392	30	1	HKEF	
C=CCOc1ccc(-c2cc(OC)c(-c3ccc(O)cc3)c(OCC=C)c2OC)cc1	1857639287	AOVDVCDONSHYCI-UHFFFAOYSA-N	418.489	5.873	30	1	HKEF	
C=C(CCC=C(C)CCC(=O)c1ccoc1)CCC[C@@H](C)C=C1OC(=O)C(C)=C1O	2356306238	IJSCVDAZZLKLOO-LJQANCHMSA-N	412.526	6.604	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1	2356470381	YOBDLCSLLGWPFE-ZRBUYMNASA-N	402.575	5.685	30	1	HKEF	
COC(=O)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356569212	SPYDBHQUKUZVQJ-BBQCXKHLSA-N	410.598	5.912	30	1	HKEF	
C=C1[C@@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(OCCCC)C1=O	2356647680	SNRIAYKUIORQGQ-BVZFJXPGSA-N	400.559	6.150	30	1	HKEF	
CC1=C[C@H](CN(C)CCC#N)[C@H](C(C)C)C[C@@H]1Cc1nnc(-c2ccc(C)cc2)o1	2356735123	XFNSAVPPCRTJAG-ZLNRFVROSA-N	406.574	5.288	30	1	HKEF	
CC(=O)O/C=C/[C@@](C=O)(CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C)OC(C)=O	13415150	SDLYAELWRGGZKJ-JXNFFQCJSA-N	404.547	5.453	30	1	HKEF	
CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O	14727501	DOJVDXBXUHQIRO-NTEUORMPSA-N	408.494	5.423	30	1	HKEF	endogenous,in-man
C(=N/Nc1ccccn1)\c1c2ccccc2c(/C=N/Nc2ccccn2)c2ccccc12	27561018	ZSZBZWYFAFAPGA-YAGSLNJISA-N	416.488	5.675	30	1	HKEF	
N#Cc1cnc2ccc(NCc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1	36177446	ALLXQJZPPUMVTC-UHFFFAOYSA-N	402.860	6.255	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118913645	YWGOKHMOJTZGBN-SPRNYJHTSA-N	418.662	5.618	30	1	HKEF	in-man
C=C1CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2	169669836	ABBZZTOIFXCLFD-YJHFSHLRSA-N	424.581	5.708	30	1	HKEF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255224107	KULGJNLEWICRST-LABWTSPLSA-N	406.654	7.849	30	1	HKEF	
Cc1cc(C)cc(CC[C@@]2(c3cccc(C#N)c3)c3ccc(F)cc3C[C@H]3CCCN32)c1	963117147	XMNLJVOBMGFZRJ-XRKRLSELSA-N	424.563	6.211	30	1	HKEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@H](O)/C=C(\C)CCC=C(C)C)C1	1772634746	UTIXIPOCBSGJGK-IVEHNRPVSA-N	414.586	5.337	30	1	HKEF	
CCc1c(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2CC)ccc(OC)c1OC	1857636335	WRBAIQZHWSYQRB-UTLPMFLDSA-N	410.510	5.142	30	1	HKEF	
CC(C)N(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1	1911580339	IFBZBDZPCMAIAR-UHFFFAOYSA-N	410.558	5.456	30	1	HKEF	
CCC(=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356539235	HILQTTDYZZBKQD-RQZMLCOOSA-N	410.686	8.153	30	1	HKEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356585920	GFGFAMNBRXAQGB-UDPMKMLQSA-N	414.630	5.714	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356788087	BWDLURWTHAYLOI-RYWHQWMLSA-N	414.630	5.315	30	1	HKEF	
COc1ccc([C@@H]2CC(=O)C(c3ccc(C(C)=O)cc3)=CN2Cc2ccccc2)cc1	199716717	MJOYKZDJLPAUJX-SANMLTNESA-N	411.501	5.455	30	3	HKEF	
Cc1cc(O)cc2c1O[C@@](C)(CC1=C3C=CC(C)(C)O[C@H]1C(C)(C)CCCC3=O)CC2	13430981	KBFOCGHMSLRJND-SHQCIBLASA-N	424.581	5.984	30	1	HKEF	biogenic
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1[C@H](O)C[C@@H](c1ccccc1)O2	14677156	QATUHVNEZOUTDG-RTWAWAEBSA-N	408.538	5.575	30	1	HKEF	biogenic
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3n2C)c1	29232238	ZQXIYYSZGQTCOJ-UHFFFAOYSA-N	407.779	5.094	30	1	HKEF	
O=C1Nc2ccc(F)c(F)c2[C@@](CCF)(c2ccc(F)cc2)N1CC(F)(F)F	36488021	YXAVKUJUTSACLN-QGZVFWFLSA-N	406.301	5.117	30	1	HKEF	
CO/N=C1\[C@@H]2CCC[C@]1(C)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	169334163	YPVWFQMZTZDAHH-VXSHLAKTSA-N	403.353	6.188	30	1	HKEF	
N#C[C@@H](C(=N)Sc1ccc(Cl)cc1)[C@@H](C#N)C(=N)Sc1ccc(Cl)cc1	169715842	XNRMYLWQXWCQIT-HZPDHXFCSA-N	419.362	6.112	30	1	HKEF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccc(C#N)cc1	473083965	DPULXUNAOVLAGC-RZDMPUFOSA-N	414.593	6.122	30	1	HKEF	
C#Cc1cccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1	586878830	ASKPOOYIZDRQDF-UHFFFAOYSA-N	405.379	5.482	30	1	HKEF	
N#Cc1cc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2cc1C(F)(F)F	587075487	FIJIRZNSPUDIHO-UHFFFAOYSA-N	414.774	5.541	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735286	VOFKYLJIIMNNCF-CMJOXMDJSA-N	421.313	5.286	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC	587801007	IMKHHPNXXMNPSJ-ZSEKCTLFSA-N	404.323	5.339	30	1	HKEF	
CN(C(=O)OC(C)(C)C)C(C)(C)[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963186009	FKOXRZLNBOOIEF-DHIUTWEWSA-N	419.569	5.496	30	1	HKEF	
CC(C)=CC(=O)CC(C)=C1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C	2356312596	HNAKWPCXCRYJMN-OSHPZZKZSA-N	412.614	5.523	30	1	HKEF	
CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3=C(C)[C@H](O)C[C@H]12)C(=O)O	2356631980	URTLRCMSNCFBBU-PKARRYIASA-N	400.559	5.083	30	1	HKEF	
Clc1cncc(Cl)c1N/N=C/c1ccccc1-c1c(Cl)cccc1Cl	28571083	SHMJWPYNUXOKLF-KTZMUZOWSA-N	411.119	6.808	30	1	HKEF	
Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2	43120339	OREFUBXSLGMOSZ-QHCPKHFHSA-N	410.920	6.544	30	1	HKEF	
Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)c(Oc2cc(Cl)ccc2Cl)n1	72185580	BPYRRDUAFRWZDJ-QSCBCIDNSA-N	408.329	5.603	30	1	HKEF	
N#C[C@H](c1c(F)cccc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73316466	BKLPNXRTAHEJNF-KRWDZBQOSA-N	421.834	5.032	30	1	HKEF	
CCCCCCCCCCSc1nc(C)nc2c1ncn2/N=C/c1ccccc1	95603626	UYEQMHLEGSQLRM-KOEQRZSOSA-N	409.603	6.250	30	1	HKEF	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)n1C	96272594	ZDIABCPFKDWBLF-WYMPLXKRSA-N	424.913	5.490	30	1	HKEF	
Brc1ccc2cc(C#Cc3cc4ccc(Br)cc4[nH]3)[nH]c2c1	103259893	VPWVPPZZOSWQPJ-UHFFFAOYSA-N	414.100	5.574	30	1	HKEF	
N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1cc2ccccc2nc1Cl	103275760	CEBNLNSVMDWJKI-UHFFFAOYSA-N	413.893	5.427	30	1	HKEF	
CCCCCCCCCCCCOc1ccc([C@@H](C)NC2=NCCCCC2)cc1	138060100	ZMLLRPXHINHRCC-HSZRJFAPSA-N	400.651	7.609	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCc3cccc(Cl)c3)ccc12	202401303	WSWOEUXFJCJMGK-UHFFFAOYSA-N	418.836	5.138	30	1	HKEF	
C[C@@]12CCC(=O)C(SCc3ccccc3)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253637498	GCQDIOXKRNEKFF-QFCPRUNTSA-N	408.607	6.349	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341316	WVYQGLFQERSWPO-CDSRXRBVSA-N	401.437	5.335	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-c2cccs2)cc1	587897408	BQTHBOINDSGSPW-UHFFFAOYSA-N	414.357	5.627	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1csc2ccc(Cl)cc12	587898213	FALUPJTVRJCKCG-UHFFFAOYSA-N	422.764	5.766	30	1	HKEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@H](C)[C@@H]21	1772646029	HNFRQOINAHFFTK-CXJDHVORSA-N	422.443	5.175	30	1	HKEF	
CCCCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1	1857628105	FXGZVYBCNORELS-PCLIKHOPSA-N	401.580	5.065	30	1	HKEF	
CC(C)CC=C[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356473246	YTLQRBJEPAFTKT-MSUGJWHPSA-N	412.614	5.236	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)C=C[C@@]34C)[C@H]12	2356598255	KWSAGEUCYXRPTA-STIYEXJSSA-N	424.713	7.801	30	1	HKEF	
C=C(C)[C@](C)(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356649671	UODUGODPKOETER-TXVFEMEBSA-N	424.713	8.111	30	1	HKEF	
C[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC=O)CC[C@@H]12	2356743794	CZNBRGKOCBBHEM-YHXDDTBZSA-N	402.619	6.146	30	1	HKEF	
C#CCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2	36381542	VYROYTKFGTZBKQ-UHFFFAOYSA-N	409.580	5.143	30	3	HKEF	
C=C(C)CC[C@H](CC=C(C)C)[C@@H](C(=C)C)[C@@](C)(CC=C(C)C)C(=O)c1cccc(O)c1	15252087	MTCPKFHUPWTJSP-WOEHHYBBSA-N	422.653	8.459	30	1	HKEF	biogenic
COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)OC(C)(C)C	28865734	IPZOUOZDIYMKQO-JYFHCDHNSA-N	401.506	5.852	30	1	HKEF	
CCOc1cc(OC)c(/C=C/C(=O)c2ccc(C(=O)O)cc2)cc1-c1cccs1	38479833	FTINXRKLLYTPDH-ZHACJKMWSA-N	408.475	5.417	30	1	HKEF	
C=CC(=O)OCCCCCCCCCCC[N+](C)(C)CCCCCCCCCC	43023262	UWEIAJUZKXEODI-UHFFFAOYSA-N	410.707	7.444	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC	95576447	ZWCSIELZWHDDDD-XHCCPWGMSA-N	402.512	6.620	30	1	HKEF	
Cc1cccc(CSc2nc(-c3ccc(Cl)cc3Cl)c(C#N)c(=O)[nH]2)c1	103204081	SKRJJFVLIKVBEZ-UHFFFAOYSA-N	402.306	5.216	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Oc2ccccc2)c1	103889309	LMBYBVCBKMUXES-DYDJWCHCSA-N	417.505	6.096	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(Cl)cc3C)c2)cc1	169350546	KOGVIRCCGUCXCK-NRFANRHFSA-N	418.920	6.476	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(/C=C3/Oc4cc(O)ccc4C3=O)ccc(O)c2O1	215844919	GOYFIGNIEXZSOK-RTOMEVGKSA-N	404.462	5.625	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCC[C@@H]1CC(=O)C=C(C)O1	230455719	SQWASCWUQBNPCS-KDFWIBFYSA-N	404.679	8.846	30	1	HKEF	
CC1=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC=O)[C@H](C(C)C)CC[C@]43C)[C@H]2[C@@H]1C	238731701	XJOZMQPPWALHJC-AWFZETLFSA-N	412.702	8.089	30	1	HKEF	
CCCCCCCCCCCCc1c(O)cc(O)c2c1C(=O)c1cccc(O)c1C2=O	238788775	VXSZSEBYRGZKBL-UHFFFAOYSA-N	424.537	6.042	30	1	HKEF	
N#Cc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1C(F)(F)F	586911476	ZCWLQCQAHOJZGE-NRFANRHFSA-N	419.447	5.103	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21	587814733	VFUWYHZCMLEFPI-LAPZJDPLSA-N	410.415	7.035	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(Br)=C/c1ccccc1	587875548	XIXKLWWXBOIZNN-WJDWOHSUSA-N	423.137	5.092	30	1	HKEF	
CCCCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897699	PRPVOBUGIPHRKU-UHFFFAOYSA-N	408.394	5.888	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(C#Cc2ccccc2)cc1	963193142	KUPDIGTWWSDHMQ-JSOSNVBQSA-N	424.547	6.299	30	1	HKEF	
CC1(c2ccccc2)CC(C(=NOC(=O)Cc2ccccc2)c2cc3ccccc3o2)C1	2356317122	QSFJYEKHZOVASM-UHFFFAOYSA-N	423.512	6.291	30	1	HKEF	
CC(C)CC[C@@]1(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C	2356583108	JMXOLUGCTHVZRO-SKFIKBPBSA-N	414.630	5.760	30	1	HKEF	
C[C@@H]1C[C@@H]2[C@](C)(CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@@]4(C)CC[C@]23C)CC1=O	2356667587	XLSRVRBFPQIONB-DCBNRFETSA-N	406.566	6.032	30	1	HKEF	
CCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@H]12	2356721484	GFTJDZSXIJIXDB-ARNLJNQMSA-N	408.623	7.209	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCc1cccc(O)c1C(=O)O	2356767868	HYZCSKMGTPVVBB-UHFFFAOYSA-N	402.619	8.061	30	1	HKEF	
CCCCCCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800439	PKDPPGRNXLDXPE-GLISRPLSSA-N	424.622	5.593	30	1	HKEF	
C[C@@H]1[C@H](O)C=C(C#CC2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	95920587	YCBJWNMIMDLOPD-ADFBMCJESA-N	414.630	5.008	30	1	HKEF	in-vitro
Fc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1Nc1ccc(C(F)(F)F)cc1	114330684	QQKRBTCMXQMMMO-UHFFFAOYSA-N	416.300	6.141	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	118936815	QXDHYSHOINNEAZ-WLSCSYPLSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255272401	UYGPZJBIKIUHQF-IORCVJLZSA-N	412.702	7.945	30	1	HKEF	
Fc1cc(Br)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12	586909165	FMKYYFOXXGOMBC-LJQANCHMSA-N	423.326	5.114	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC	587480252	OEAHXFLENPADDS-QFIPXVFZSA-N	408.494	5.353	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OC/C=C(\C)CCC=C(C)C)c1	587902434	URJBHNQVOIGAPQ-XSFVSMFZSA-N	422.952	6.632	30	1	HKEF	
C#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)c1	1857619419	DIHHFXNPMORSTH-UHFFFAOYSA-N	416.480	5.502	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H](C[C@H]1C=CN(Cc3cccc(F)c3)C=C1C(C)=O)C2=O	1857629682	FSRCSQIYHAMNKX-RTWAWAEBSA-N	419.496	5.088	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1ccccc1)C3	2356371335	JTVMDZZWVSUCJZ-GHMMJWDBSA-N	418.665	7.219	30	1	HKEF	
CCCCCCCCC=CCCCCCCC=CCCC=CCCCC(=O)OC	2356456384	BFSRMICRNUJLCQ-UHFFFAOYSA-N	404.679	8.870	30	1	HKEF	
C=C[C@H](C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356544572	UMHJCXIQRFCNLE-RVMQHROCSA-N	414.718	7.881	30	1	HKEF	
C=C(CC)CCC[C@@H](C)COC(=O)CCCCCCCC=CCCCCCCCC	2356557868	FBLNHSDBHNXKFB-HHHXNRCGSA-N	420.722	9.340	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)C(C)=CC)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	2356593400	IYEOWBBDFMNDHZ-VLSLIBMKSA-N	400.559	5.528	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)Cc2cccc(C)c2)C[C@@H](O)C[C@@H]1O	13650082	BEYXEXVZPQAKRU-VKCKWODRSA-N	420.637	6.315	30	1	HKEF	
Cc1cc(Br)ccc1/N=C(\O)c1cc2c(=O)oc3ccccc3c2s1	27531281	QIBDOPTXDBAKGG-UHFFFAOYSA-N	414.280	5.715	30	1	HKEF	
CC[C@H](C)Oc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N	38147475	NPEUYVBRKRXYBP-HNNXBMFYSA-N	421.522	5.247	30	1	HKEF	
CCCCCCCCOc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1	38157602	BIYYHCBDYXLCHB-UHFFFAOYSA-N	418.455	7.218	30	1	HKEF	
C=CCCC/C=C(\C)[C@H](OCc1ccc(OC)cc1)[C@H](CC/C=C(\C)C(N)=O)OC	66157646	YWGOIDINQSMEMC-JOMCGYQZSA-N	415.574	5.110	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC)C[C@@H](O)/C(=C\CCO)[C@@H]1O	72118868	CWRACLCJUGZXFZ-DYMPUPIVSA-N	400.603	5.092	30	1	HKEF	
CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)O	103227473	CVLLPSBDEJSFJB-PFONDFGASA-N	422.738	10.010	30	1	HKEF	
CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	255224178	KVMYKLHJBYIOKD-PIJBWGKWSA-N	412.658	6.542	30	1	HKEF	
CCCCOc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587192268	XSRLCLMCIMUUJC-CYBMUJFWSA-N	414.303	5.516	30	1	HKEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1	587340164	UJMDCUDDCGAKKC-ZCYQVOJMSA-N	401.437	5.316	30	1	HKEF	
COC(=O)c1c(C2CC(F)(F)C2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626665	YWQMHGUDSNOMNG-UHFFFAOYSA-N	401.253	5.505	30	1	HKEF	
C=CCC(C)(C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	587954552	ZSQYAPFUFHSGRS-UHFFFAOYSA-N	423.460	5.236	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12C(N1CCCC1)=C(Cl)C(=O)c1ccccc12	963231057	PXNGMUISTZWQHJ-QYBDOPJKSA-N	420.984	5.329	30	1	HKEF	
CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccncc2)C=C1	1857538463	BIGHLJJKLVPRJK-XNTDXEJSSA-O	422.593	5.437	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2ccsc12	1857553303	HMMYYZVKIUHFIX-UHFFFAOYSA-N	415.453	5.148	30	1	HKEF	
CC1=CC(=CC=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)N1CCCCc1cnc[nH]1	1911576256	GRLCUZJIBOAWSM-UHFFFAOYSA-N	401.578	5.104	30	1	HKEF	
C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@@]43C)[C@@H]2C1	2356554428	PFOJFEVLTKXQKE-DVYWDNDHSA-N	424.625	6.294	30	1	HKEF	
CCCCCC=CCCCCCCCCCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O	2356558786	LZEAIEMZXDHOKL-XMMPIXPASA-N	420.634	6.909	30	1	HKEF	
C=C[C@](C)(C=C[C@@H](C)CCC=C(C)CC[C@@H](C)C(=C)C)CCC=C(C)CCC=C(C)C	2356660405	FJYZTSTYDFHWJY-YPKYBTACSA-N	424.757	10.563	30	1	HKEF	
CC(C)=CC(=O)C(=O)C(C)=CCCC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1	2356794251	LBYDCCCKYZJLKW-MHZLTWQESA-N	424.581	6.342	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)C[C@H](O)C1=CC(=O)O[C@H]1O	26575534	JOYRNJIWPUZFBJ-CYHJRFMVSA-N	402.575	5.064	30	1	HKEF	
N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3ccc(Cl)cc3)c2n1	40429235	BJARUCXSUFPSCE-UHFFFAOYSA-N	407.304	5.443	30	1	HKEF	
CCCCCCCCOC[C@H](CO[P@@](=O)(O)OC)OCCCCCCCC	43910191	DELDGLZBRXZHKY-HXUWFJFHSA-N	410.532	5.873	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC(=O)CCC[C@H](O)CCCC	85885468	ICBHPSRYUXJXST-HHHXNRCGSA-N	424.754	9.319	30	1	HKEF	
C=CCN1[C@H]2CC[C@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(OC)c1)C2	100999375	YLFACYIHAHJLHP-ZEQRLZLVSA-N	416.565	5.060	30	1	HKEF	
CC(/C=C\[C@@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO	104371271	FTNZYJHYERPLRL-PIQHFUJESA-N	412.614	5.975	30	1	HKEF	in-man
C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118913644	YWGOKHMOJTZGBN-KJOMLSRZSA-N	418.662	5.618	30	1	HKEF	in-man
CCCCCCC/C=C\CCC/C=C\CCC[C@@H](O)CCCCCCCCCC	220566060	OPWUCEKCDAHVRN-JFMNLUAGSA-N	406.739	9.692	30	1	HKEF	
CCCCCCCCO[P@](=O)(O)OCCSC(=S)N1CCCCCC1	299822631	BMKINXGGWPQWJE-UHFFFAOYSA-N	411.570	5.375	30	1	HKEF	
C=C(C)COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587798219	YRTYRHPOFHJNQV-ZSEKCTLFSA-N	420.322	5.175	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587821367	UJYYDAQPXLTKQG-JTSKRJEESA-N	412.431	7.475	30	1	HKEF	
CC[C@@H](C(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F)c1ccccc1	587916770	TYUGKWYESRQBNN-OAQYLSRUSA-N	421.899	6.020	30	1	HKEF	
CCCN1[C@@H](c2ccc(OCc3ccsc3C#N)cc2)c2ccccc2C[C@H]1C	963239957	KBZWXUSZFMXFSE-CJAUYULYSA-N	402.563	5.945	30	1	HKEF	
O=[N+]([O-])c1cccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1	1857543518	GKKZKBCPOQMFLT-GJPPONJTSA-N	413.864	6.717	30	1	HKEF	
C[C@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356312201	IUSLCYDEWITGFD-CLFLFOHYSA-N	416.646	5.731	30	1	HKEF	
C=C(C)[C@H]1CCC2=C1[C@@H]1CC[C@@H]3[C@](C)(CC[C@]4(C)C(C)(C)CC[C@]34C)[C@]13C[C@H]2OC3=O	2356586211	PUTPRDKAFYOJSP-BTJGIZEJSA-N	422.653	7.244	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356692068	IEKSXMCTPPBIAY-OJUPHLMNSA-N	416.646	5.683	30	1	HKEF	
CCCCCCCCCCC1(C(=O)Nc2c(C)ccc3c2OC(C)(C)C3)CCCC1	36349357	PNUYJSCEMRPUDP-UHFFFAOYSA-N	413.646	7.738	30	1	HKEF	
CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)O[C@@H]2O)C(C)(C)CCC1=O	40937129	XPWNPMMYRFJXQW-JOIHSBEPSA-N	400.559	5.727	30	1	HKEF	
CC(C)[C@@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43024781	BNFIULLBFOWELZ-FQEVSTJZSA-N	414.340	5.397	30	1	HKEF	
CCCCCCCCCCCCCC(=O)Nc1ccc([C@H](F)P(=O)(O)O)cc1	72116594	PNQKBGLNNIMNKE-OAQYLSRUSA-N	415.486	6.472	30	1	HKEF	
CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O	96095599	RSIYSAVOBAUEIJ-UHFFFAOYSA-N	408.516	5.553	30	1	HKEF	in-vitro
C/C(=C/CC[C@@H](C)/C=C1\OC(=O)[C@@H](C)C1=O)CCCc1coc(Cc2ccoc2)c1	169729472	LNDMURLDCJJLHT-QUTQSLJXSA-N	410.510	5.795	30	1	HKEF	
CCCCCCCCn1c2c(c3cc(F)ccc31)CN(Cc1ccc(O)cc1)CC2	299858088	GEPRNAOLQKVJRV-UHFFFAOYSA-N	408.561	6.405	30	1	HKEF	
C[C@]12CCC(=O)C=C1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348893	FJLQENWBQFLZJV-HVCNVCAESA-N	406.453	5.109	30	1	HKEF	
COc1cccc(-c2cc(/C(=C\c3ccccc3)C(C)=O)nc3c2oc2ccccc23)c1	587364469	AQXFTKGFUFJWNZ-HAHDFKILSA-N	419.480	6.786	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)c(OC)cc1C=O	587901020	TZYKMQOIEUCGGV-UHFFFAOYSA-N	406.865	5.149	30	1	HKEF	
N#CCCC[C@]1(c2ccccc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962648684	WPBJGOBXYVVGQE-IAPPQJPRSA-N	407.561	5.371	30	1	HKEF	
C=C1CC[C@H]2O[C@@]2(C)[C@H](OC(=O)C=C(C)C)C=C[C@@](C)(CCC=C(C)C)CC1=O	1911574295	MNRDTUSOZNXFSE-MFYODDQASA-N	400.559	5.640	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(C)C	2356337795	CRHZTCBCKPSKLB-QXQBOUCVSA-N	414.674	6.526	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356457074	BWMVLQMRYYGFHI-BJEJXGEESA-N	414.630	5.459	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2	2356537562	XCAKPWXDUSEAEH-CTKAKYENSA-N	411.630	5.495	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C	2356562868	HEUHMWCGNUTYFR-OLRMBKCESA-N	410.642	7.273	30	1	HKEF	
CC(C)CC=C[C@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356675295	PESIZHCXKUGULN-UWWDSGPVSA-N	414.630	5.316	30	1	HKEF	
CCCCC=CC#CC#CCCCCCCCCCCCC[C@H]1CC(=O)O[C@@H]1CO	2356727835	WGGAPMRZFOIPLA-IZZNHLLZSA-N	414.630	6.345	30	1	HKEF	
Cc1ccc2c(c1)c(=O)c1ccccc1n2C/C(O)=N/c1ccc(C(F)(F)F)cn1	6720350	JIWYXIBLYQKEKT-UHFFFAOYSA-N	411.383	5.165	30	1	HKEF	
CC[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O	15212925	MBPKWWNMUUTTPP-OSEYQMQZSA-N	421.493	5.008	30	1	HKEF	
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1	34341597	WXYYACUWOMKZQC-UHFFFAOYSA-N	408.501	5.247	30	1	HKEF	in-vitro
C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O	40164515	JVBPQHSRTHJMLM-MWXXVWABSA-N	416.646	5.705	30	1	HKEF	in-vivo
CN(C)C12C/C(=N\O)C([C@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2	40753587	AGVITXYHTDRRPE-BINPDFAVSA-N	403.353	5.805	30	1	HKEF	
CN(C)CCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12	72107950	YMILMWAJIWPORY-UHFFFAOYSA-N	423.442	5.018	30	1	HKEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3C[C@H]12	82052832	KRIJJJPVKTUTFZ-VYXBAIFMSA-N	407.598	5.255	30	1	HKEF	
CCOc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1	108471663	LXLVENSYJPWYGX-UHFFFAOYSA-N	412.526	5.571	30	1	HKEF	
CCN(CC)CCOc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1	169335171	ACSZXNHGQBAGAG-UKTHLTGXSA-N	421.537	5.193	30	1	HKEF	
CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255222874	KLUQJMMSZCPRPX-GKYMSWCLSA-N	414.630	5.747	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255237705	MULAJXDMBJTSQS-DWNVUQAXSA-N	412.702	7.801	30	1	HKEF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C#N)cc(Br)c2[nH]1	587113548	NBWGTQZJURTYDU-SNVBAGLBSA-N	408.221	5.562	30	1	HKEF	
COc1ccc(C(=O)Cc2ccccc2F)c(C#Cc2cc(Cl)ccc2OC)c1	587916061	BMHBCLFHLDTJSF-UHFFFAOYSA-N	408.856	5.322	30	1	HKEF	
CCc1cc2c(cc1C(=NO)c1cccs1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2	1772627039	BAMLHMMNSRBRPM-AGILITTLSA-N	411.567	5.632	30	1	HKEF	
CC1=C[C@H](CNCc2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356300302	GUHGIPZJKXPPJT-YTFSRNRJSA-N	420.601	5.426	30	1	HKEF	
C=C[C@H](O)c1cc(C)ccc1C=CC=CC(C)=CCc1oc(=O)c(C)c(OC)c1C	2356445615	IARZNGNUCPKITA-QHCPKHFHSA-N	406.522	5.551	30	1	HKEF	
C=C(C)[C@@H]1Cc2c(cc3oc4cc(OC)c(OC)c(CC=C(C)C)c4c(=O)c3c2O)O1	2356516974	RIOKLMDOEJGTBB-INIZCTEOSA-N	422.477	5.057	30	1	HKEF	
C=C(CCC1=C(C)CCCC1(C)C)[C@@H](O)CCC(C)=CCCC1=CC(=O)O[C@H]1O	2356541514	JXCLIVLCZCUOJG-LADGPHEKSA-N	402.575	5.519	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@](C)(CC(=O)O)CCC[C@@]34C)(C2)[C@@H]1OC(=O)C(C)=CC	2356562542	VSTMJKBVMSMNJX-VIJXYGLPSA-N	414.586	5.918	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CC[C@@H]1C(=C)CC[C@H](C)C1(C)C	2356691987	DSWRUSAKEUNSOS-MCUKGPOJSA-N	424.757	10.253	30	1	HKEF	
CCCCCCCCCCCCCCCN[C]1C2=C(CCCC2=O)Nc2ccccc21	2356847351	SZQGKNKRJQKJDO-UHFFFAOYSA-N	423.665	7.680	30	1	HKEF	
CCCCCCCCCCC1(NC(=O)Nc2c(CC)cccc2CC)CCCC1	36349699	ABWRBFWDQWUPMI-UHFFFAOYSA-N	400.651	7.777	30	1	HKEF	
CCOc1ccc2/c(=N/N=C\c3c4ccccc4cc4ccccc34)cc(C)[nH]c2c1	64585715	AXNKNEIXZRBGBW-QRQIAZFYSA-N	405.501	6.116	30	1	HKEF	
N[C@@H](c1csc(N/C(O)=N/c2ccccc2Oc2ccccc2)n1)C1CCCCC1	82083668	VMILCAXOLAEZGY-OAQYLSRUSA-N	422.554	6.173	30	1	HKEF	
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCCC(C)C)[C@@H]1C=C(C)CC[C@@H]1C(=C)C	86051706	PLCJWBGFRGRJFS-GHCQBHLISA-N	412.746	10.087	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	95596815	JXNHMLRRQFEIRS-NTCAYCPXSA-N	418.489	5.657	30	1	HKEF	
CC(/C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO	95619552	FTNZYJHYERPLRL-PVGSWKIYSA-N	412.614	5.975	30	1	HKEF	endogenous,in-man
CCCCCOc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br	587188861	WLAVCNANGWKROM-CQSZACIVSA-N	412.331	6.188	30	1	HKEF	
N#Cc1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)nc1	587589593	VWLQHQKEKXRASZ-BVAGGSTKSA-N	420.424	5.029	30	1	HKEF	
CCOC(=O)c1c(-c2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625341	GAZGALJGNRUTHD-UHFFFAOYSA-N	419.296	6.188	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1sccc1Oc1ccccc1	963192425	JEFRCKOBQAHMFB-AOYPEHQESA-N	422.553	6.753	30	1	HKEF	
C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)CC3(CCCC3)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C	2356356887	NVJJHEZLHOXYFY-RPHZBZHWSA-N	408.670	7.310	30	1	HKEF	
COc1ccc([C@H]2C(=O)c3ccccc3C2=Nc2ccc(Br)cc2)cc1	263592050	NNDMYIUFZWOKBY-HXUWFJFHSA-N	406.279	5.559	30	3	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	19313795	NORRXNPSICWPMC-BBYBJGPVSA-N	421.924	6.105	30	1	HKEF	
N#Cc1cccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)c1	29127442	IPOQGPXTRDCSPS-UHFFFAOYSA-N	412.474	5.085	30	1	HKEF	
C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1	59114928	POJRAIDOFSJODM-UHFFFAOYSA-N	409.873	5.788	30	1	HKEF	
CCCCCCCCCCCc1ccc(/C=C2\N=C(c3cccs3)C=C2OC)[nH]1	72111282	DJLJSDIIXLPVOJ-PYCFMQQDSA-N	410.627	7.524	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1cccc(F)c1	200840369	UKIKCHAJOTYBNP-UHFFFAOYSA-N	412.420	5.432	30	1	HKEF	
CCCCCCCCCCCCCc1cc(OC(C)=O)cc(OC)c1OC(C)=O	203715649	RABIEFLUPGXMIQ-UHFFFAOYSA-N	406.563	6.399	30	1	HKEF	
CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257633783	XWHBTBBUPBKDBB-KWLOWXBMSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
N#CC1(c2ccccc2)CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587572139	OAWYXVVFCATHJU-IKJWCUOUSA-N	411.457	5.128	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#Cc3ccccc3)cc2)N1	587822013	ZFACPOZXVGFOBI-VOIUYBSRSA-N	420.325	5.612	30	1	HKEF	
Cc1ccc(C(=O)/C=C\c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1	587967963	QGYXSNHYXMHTPN-HJWRWDBZSA-N	413.315	5.565	30	1	HKEF	
CCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=N)n2CCCc1ccccc1	1857537576	AWVIEECRISQQGT-UHFFFAOYSA-N	406.574	5.771	30	1	HKEF	
COc1ccc([C@]23O[C@@H]2C(=O)c2ccc4c5ccccc5n(C(C)C)c4c2C3=O)cc1	1857542869	JUFLZVPRQNOHGU-CLJLJLNGSA-N	411.457	5.057	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C=C(C)C(=O)O	2356583392	SJZUAPDAKBPNQS-JWQCQUIFSA-N	408.711	9.331	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]12O[C@@]1(CC=C(C)C)C(=O)c1c(cc(O)c(C)c1O)C2=O	2356656359	SPBCICJVKKIBOS-UIOOFZCWSA-N	424.537	5.732	30	1	HKEF	
CCCCCCC=CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356693104	XUZVCGMBHIPIFK-JOCHJYFZSA-N	403.563	5.371	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C(O)(CC)CC)C[C@@H](O)C[C@@H]1O	38791727	FRMUDWLFLJYYHY-MCXHBHPASA-N	402.619	5.315	30	1	HKEF	
CC1CCC(=NNc2nc(-c3ccc(I)cc3)cs2)CC1	84653552	OEHOBIWEFCXIOL-UHFFFAOYSA-N	411.312	5.393	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	102229294	GMRQFYUYWCNGIN-WHRUXEIKSA-N	416.646	5.705	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccc3ccccc23)/C1=C(\O)OC(C)C	104076475	LZNVIUVXUZVXQJ-DYDJWCHCSA-N	403.522	6.236	30	1	HKEF	
CC(=O)C(=C1SCCCS1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586994375	YUISZYOBBWQNAZ-UHFFFAOYSA-N	419.527	5.280	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Cl)c1Cl	587894004	OBNGWCNHZABWNS-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc2sc(S)nc12	587915102	RYGCCGITLPXBDY-UHFFFAOYSA-N	415.845	5.545	30	1	HKEF	
CCOC(=O)c1sc2cccc(F)c2c1CC#Cc1cc(Cl)ccc1OC	587917571	MAFLUSTYQMIKFA-UHFFFAOYSA-N	402.874	5.473	30	1	HKEF	
N#Cc1ccc([C@]2(c3ccc(F)cc3)c3ccsc3CCN2Cc2ccco2)cc1	962707743	OCBNLXHGAFEQOX-VWLOTQADSA-N	414.505	5.702	30	1	HKEF	
Cc1sc2c(c1C)CCN[C@@]2(CCc1cccc(Cl)c1)c1ccc(C#N)cc1	963004123	AQARLWZYDGFARY-DEOSSOPVSA-N	406.982	5.912	30	1	HKEF	
COc1cccc([C@]2(C(F)(F)F)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963208436	TXAHRDNQKQIHEB-BJKOFHAPSA-N	422.450	5.624	30	1	HKEF	
O=C(Nc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1)c1cccc(Cl)c1	1857641284	YWDZAQSGBLLNFP-VAWYXSNFSA-N	401.853	5.365	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OCC(=O)C=CC)CC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	2356379461	VRLOJQDQMKVFFF-HLJOEDKGSA-N	400.559	5.180	30	1	HKEF	
CC(C)=N[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H](N(C)C)C4(C)C)C=C3CC[C@]12C	2356566813	VOCCEXYYFSFZJI-GQQGMGOWSA-N	424.717	7.311	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@@]2(C)[C@@]2(C=CC(C)(C)O2)O1	2356684730	VTNOKOSQUMVJHM-VJGNERBWSA-N	422.565	5.909	30	1	HKEF	
CC(=CCCC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)CC[C@H]1OC1(C)C	2356802500	SIBISCWFRPVYIR-RUZDIDTESA-N	412.614	7.306	30	1	HKEF	
Cc1nc([C@@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)cs1	43022394	YXFZNSZDZKRXGZ-CYBMUJFWSA-N	402.350	6.398	30	1	HKEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1	59702662	YHUHBQZJRPFZAK-UHFFFAOYSA-N	405.047	5.794	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1	103624471	QFPKJOPJTKGZRW-SWGLTJSJSA-N	415.461	5.401	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1	103653286	CFHUKMWROODAMB-IBGZPJMESA-N	423.434	6.483	30	1	HKEF	
CCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(OC(C)=O)C1=O	238776604	HZZFGKMLRSQBKZ-UHFFFAOYSA-N	420.546	5.494	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255202689	CMMUMPUVMQKMLU-WYIBPBRGSA-N	410.730	9.054	30	1	HKEF	
O=C(/C=C/c1cc2ccccc2nc1Cl)/C=C/c1cc2ccccc2nc1Cl	473122162	RHSPERRHTPIKST-WGDLNXRISA-N	405.284	6.386	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1	587070912	KELGRKAIKWPATK-TWGQIWQCSA-N	420.299	6.491	30	1	HKEF	
Fc1c(F)c(F)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1F	587109633	IFHPOQJKRJKTJS-UHFFFAOYSA-N	416.218	5.748	30	1	HKEF	
CCCCCOc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br	587190141	KIEQONJFGZZOLC-UHFFFAOYSA-N	416.319	5.445	30	1	HKEF	
CCCCCCCCc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587478053	AUAVTRRIZMRSJM-MHZLTWQESA-N	408.582	7.128	30	1	HKEF	
N#Cc1c(-c2ccccc2OC(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625514	DCKUISNSLIZBJI-UHFFFAOYSA-N	420.259	6.346	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC2CCCCC2)c1	587882360	WDTKMCTUJYDGFP-UHFFFAOYSA-N	415.364	5.448	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1CCC[C@@]12C[N@@]2C4	2356776555	XQRWIFURTZPZGW-JDOXUODXSA-N	417.681	7.122	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356786674	SHVHRNDHUVXXIF-IPVFLDMMSA-N	423.649	5.798	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@H]2CC(=O)C(CO)=C[C@]12C	2356802529	SIYQKRIMGYNHRL-YOVPOVIRSA-N	416.602	5.085	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(/C=C/c2ccc3ccccc3n2)cc1)C1CCCCC1	13557876	DKFUCKOMMBPGII-BXKSSMDLSA-N	414.505	6.114	30	1	HKEF	
COc1ccc2c(c1/N=C(\S)Nc1ccc([N+](=O)[O-])cc1)C(C)(C)COC2(C)C	25971871	VPUSJEOJGAUEQP-UHFFFAOYSA-N	415.515	5.176	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1	40950092	MGFFUYIDZFFJSO-SYZQJQIISA-N	422.937	6.054	30	1	HKEF	
CCCC/C=C\CCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(O)C1=O	85602715	FHEJLVSXCHPHAN-FPLPWBNLSA-N	404.547	6.045	30	1	HKEF	
N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@@H](c1cc3ccccc3c3ccccc13)N2	95573688	CZGBCMSCYDDUHI-SVBPBHIXSA-N	417.512	6.085	30	1	HKEF	
CC(C)=CCC1=C(c2ccc(O)cc2O)Cc2cc3c(c(O)c2C1=O)C=CC(C)(C)O3	238770065	RGEKMIFHXWHXQS-UHFFFAOYSA-N	418.489	5.537	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C	255263336	RSMKYRDCCSNYFM-VBLRTLTGSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)C1=C(O)OC2(CCCC2)OC1=O	299852011	LYMYYCIEXZQOED-UHFFFAOYSA-N	408.579	6.650	30	1	HKEF	
Cc1[nH]c2ccc(F)c(Cl)c2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587629590	CUXLVENUMRYXPJ-UHFFFAOYSA-N	415.658	6.280	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccccc3C#N)o2)N1	587729371	CIOOEHYSUHPCGV-LAJNKCICSA-N	411.274	5.343	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(-c2ccccc2)c1	587875025	MZWCIYZWLYRGNY-UHFFFAOYSA-N	408.328	5.565	30	1	HKEF	
CCCCOc1cccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880085	PVHMTRWDIWALOS-UHFFFAOYSA-N	424.755	5.536	30	1	HKEF	
Cc1cc2c(cc1F)[C@@](c1ccc(C#N)cc1)(c1cccc(Br)c1)NCC2	962142017	CZTSTFMQOMVZIO-HSZRJFAPSA-N	421.313	5.206	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NC2CCN(CC3CCC3)CC2)c1	1772597088	GETWMSIRKSAHSO-UHFFFAOYSA-N	424.976	5.692	30	1	HKEF	
C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356375869	KSNLRAICCKNAFF-WDMLJXEMSA-N	414.630	5.459	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC(C)=CCOC(=O)CC(=O)OCC	2356389305	QJIRXQJYTVVEHK-JOCHJYFZSA-N	404.591	6.318	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356628450	UFLDCGTVWCVJMV-UNRPUXLDSA-N	412.658	6.590	30	1	HKEF	
CC1(C)CC(=O)C=C(c2ccc(COC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1=O	61921085	QLMBAUOPBVMROU-UHFFFAOYSA-N	424.496	5.662	30	3	HKEF	
CC1=C(C#CC2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@H]1O	38791691	MUNPHAOPJCWWOO-GGIXPFITSA-N	414.630	5.152	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@@H]1CC[C@@H](COP(=O)(O)O)C1	43504354	FBFXHUQKYQJPBJ-GZURJRJYSA-N	416.583	7.550	30	1	HKEF	
CCOC(=O)/C=C/CO/N=C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	45347902	ZZBLJGVWOVTIGB-LUHGIMIHSA-N	421.666	7.494	30	1	HKEF	
CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC(C)=O)c3c2OC(C)(C)C=C3)cc1	96940421	WTMHTUXSXFROGR-GXDHUFHOSA-N	419.521	5.538	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCc2ccccc2)=CC1=O	101537180	BWQCIYFHZMUGJG-XWARINQRSA-N	417.593	5.927	30	1	HKEF	
CC1=CC(=O)C=C(C/C=C(\C)CC(=O)/C=C(\C)CC/C=C(\C)Cc2cc(C)co2)C1=O	101575060	GWMQARFDFFCDBM-PYGWAEJBSA-N	420.549	6.123	30	1	HKEF	
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccccc1C(F)(F)F	103272906	OHNQJZXLYGDCPW-MEFGMAGPSA-N	419.830	6.337	30	1	HKEF	
C=C(C)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)[C@H](C)[C@H](C)O)/C=C(\C)[C@@H](O)C1	197185246	YUMLJLDCYHFOIA-SJQVCANQSA-N	404.591	5.271	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCc1c(O)c(OC)cc(O)c1OC	299852454	SICHBLMJDSFENM-KTKRTIGZSA-N	406.607	7.305	30	1	HKEF	
O=C(/C=C/c1cc[n+](Cc2ccccc2Br)cc1)c1cc2ccccc2o1	473151510	POTUCUQQPCWKIO-MDZDMXLPSA-N	419.298	5.427	30	1	HKEF	
CC(C)CCOc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br	587191198	VHPITCGZWDLBFW-UHFFFAOYSA-N	416.319	5.301	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505032	SHKSHCGWGVIHIF-DENIHFKCSA-N	410.311	5.359	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732050	KJVBTJPUTKHACJ-FPTDNZKUSA-N	415.350	5.577	30	1	HKEF	
COc1cc(C(F)(F)F)c(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1	587913979	REOIBOBOZASKPN-UHFFFAOYSA-N	408.725	5.795	30	1	HKEF	
COc1cc2c(cc1OC)[C@@](c1ccccc1C#N)(C1CCCCC1)N(C)[C@@H](C)C2	962640723	RRPRVJIUITXIPV-QYBDOPJKSA-N	404.554	5.276	30	1	HKEF	
Clc1cccc(CO/N=C2/c3cccc(Cl)c3CC[C@H]2Cn2ccnc2)c1	1772574994	IZAJGFMMXORJTN-WDGPBFJASA-N	400.309	5.373	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCN1CN(C)c2ncnc(N)c21	2356415655	RRDWKROQRRLRDN-QFIPXVFZSA-N	423.649	6.108	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	2356573116	AIPIOTMFPXYEQS-QOVUAANLSA-N	412.702	7.779	30	1	HKEF	
CCCCCCCCCC=CC(C)=CC(=O)NCCCN(C)CCCCN(C)C	2356630071	BCPJGCLSZKMOQN-UHFFFAOYSA-N	407.687	5.410	30	1	HKEF	
CC(C)N(CCOc1ccc(N/C(=N/c2ccccc2)c2ccccc2)cc1)C(C)C	5314611	UIGZYGJOHYDXCV-UHFFFAOYSA-N	415.581	6.375	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H](c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1	14638102	GYBUSKWANOPNPI-OCCSQVGLSA-N	410.466	5.168	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCO[P@](=O)(O)CCC[N+](C)(C)C	44406280	YYLUBHGWMZZOAU-UHFFFAOYSA-O	406.612	6.766	30	1	HKEF	
CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCC=O	59206759	AGQBZPJPEQRIHW-AVQMFFATSA-N	404.723	9.900	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O	59299113	PJQXMTFEXFYZCU-UHFFFAOYSA-N	410.683	8.632	30	1	HKEF	in-vitro
CCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21	72135721	AVTCVELATAALLZ-UHFFFAOYSA-O	411.613	7.920	30	1	HKEF	
CC1CCN(/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)CC1	72181171	LYQRLGLHXOMYKC-LCUIJRPUSA-N	401.466	5.641	30	1	HKEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@H]12	82051223	FXEGUDBXZJXLRM-CFXNPWLASA-N	409.545	5.229	30	1	HKEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc2ccn(Cc3ccccc3)c2c1	167701339	XELVJQJHDQVRLT-AOEKMSOUSA-N	421.496	5.650	30	1	HKEF	
COc1cc(/C=C/c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(Cl)c1OCC(C)C	587047410	WMQXRTHKGQTEMP-SNAWJCMRSA-N	406.873	5.173	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2c1	587047708	ASJIQAGUAFDHQJ-UWVGGRQHSA-N	407.098	5.775	30	1	HKEF	
CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(C)C)c1N	587880703	YUMZKRXPWAXKPV-UHFFFAOYSA-N	417.380	5.533	30	1	HKEF	
N=C(N/N=C/c1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(-c2ccccc2)cc1	653718786	GICFCPQYLVYLFS-CZYCKNNWSA-N	417.516	5.503	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)n2)c1	962716786	WCFPEHXLEYGIPN-KBMIEXCESA-N	415.537	5.212	30	1	HKEF	
N#Cc1cccc(-c2oc(CCCC(=O)O)nc2-c2ccc(Cl)c(Cl)c2)c1	1857598055	UCVAUEZITFYTMH-UHFFFAOYSA-N	401.249	5.594	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356457076	BWMVLQMRYYGFHI-KQWJFAOBSA-N	414.630	5.459	30	1	HKEF	
C=C(C)CCC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]32C)C1	2356490182	ZKNBSPFMKPUSLA-UECOQDDQSA-N	410.730	9.508	30	1	HKEF	
CC(C)C(C)(C)C#C[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356536207	QYNJFMAOIGSDFO-MLLARCRYSA-N	410.686	7.248	30	1	HKEF	
C=CCCCCc1ccc(/C=C2\N=C(c3ccc(CCCC=C)s3)C=C2OC)[nH]1	34105019	IAPHPETVMFIWRV-XLNRJJMWSA-N	406.595	6.858	30	1	HKEF	
CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C	34800309	ZYVVHWBUHYZJFE-UPVQGACJSA-N	403.607	5.291	30	1	HKEF	
C/C1=C/C[C@@H]2C([C@H](C)CO)=C(O)C(=O)[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]1O	34826818	UTGBBPSEQPITLF-NORSFIGVSA-N	402.575	5.186	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)OC)c1O	36179121	YCKPCOMGFKMPNZ-UHFFFAOYSA-N	410.551	6.070	30	1	HKEF	
CCCCCCCC[C@@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C	36350036	CDFOAUATSIBRJO-HXUWFJFHSA-N	403.607	6.944	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCO)cc1	44181693	SHUUHHDYSREVQD-UHFFFAOYSA-N	405.623	6.729	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(O)C[C@H](O)C[C@H](CCc2ccc(O)cc2)O1	49881799	GXVWQSVIEWIACF-UODIDJSMSA-N	420.634	6.254	30	1	HKEF	
N#C[C@@H](c1c(F)cccc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73316464	BKLPNXRTAHEJNF-QGZVFWFLSA-N	421.834	5.032	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@H](O)CCC(C)C	102195001	OCHNORYGWPYCAK-ROIDTVJZSA-N	400.647	6.590	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C[C@@]5(OC)O[C@H](OC)C(=CC[C@H]3[C@H]12)[C@@H]45	135786823	YYCGJHMXNRCONF-IOWCXXAGSA-N	414.630	6.349	30	1	HKEF	
C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]23C)CC1=O	142466703	IQNRZHROMSWDFG-YSOQELGXSA-N	422.565	5.700	30	1	HKEF	
C=C1CC[C@@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	169359618	XJPACCVLRWWBGH-IPWOBAABSA-N	416.646	5.705	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)C4=C(CC[C@H](O)C4)[C@H]3CC[C@@]21C)C(C)C	238756859	JYFFGOKGYAJZFI-SHWUBQHRSA-N	414.674	6.934	30	1	HKEF	
C=C(C)[C@H]1CC[C@@H](C)[C@@H](OC(C)=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1	238785592	PNHZFSKZAUPBFM-KBDINURASA-N	408.579	5.264	30	1	HKEF	
Cc1ccc(C#Cc2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1	299824674	HEZOQGZVXQGEJL-UHFFFAOYSA-N	421.993	6.512	30	1	HKEF	
CCCCCCCCCCCCCc1cnc2cccc3c2c1-c1ccccc1C3=O	587206197	BLFIHQUJNMJPTF-UHFFFAOYSA-N	413.605	8.300	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1	587918480	UAAKWUQEALFUJZ-UHFFFAOYSA-N	410.922	5.084	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C	685935831	RUVUHIUYGJBLGI-XBLNESFASA-N	412.702	8.233	30	1	HKEF	biogenic,in-vitro
Cc1nc(Cl)c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(Cl)n1	963199451	YLEPDXRWMPDMMV-AZUAARDMSA-N	409.320	5.304	30	1	HKEF	
CC(C)[C@@](C#N)(CCCN1CCN(C/C=C/c2ccccc2)[C@H](C)C1)c1ccccc1	1857745234	IQLYAVYOEOSUDJ-LNOMKYSKSA-N	415.625	5.604	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C(=O)/C=C/C=C/C)C[C@H]1O	1857749572	NXEUFUPQFMVYDT-SVJWBRFGSA-N	410.598	5.465	30	1	HKEF	
C=C(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356524363	BALNAVKTUKBYSD-YJSQRPAZSA-N	424.713	7.967	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)C[C@H](O)CC(C)(C)O	2356599010	JVBPQHSRTHJMLM-YGMOLPDKSA-N	416.646	5.705	30	1	HKEF	
CC(C)=CCc1c(O)c(C(=O)/C=C/c2ccc(O)cc2O)cc2c1OC(C)(C)C=C2	13340701	XTHINBCPCUAECJ-JXMROGBWSA-N	406.478	5.392	30	1	HKEF	biogenic,in-vitro
CCCCCC/C=C\CCCCCCCCCc1cccc(OC)c1C(=O)OC	72173424	OWEILIZLTWHWKK-KTKRTIGZSA-N	402.619	7.672	30	1	HKEF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	261496835	KVJVJJWIEXCECB-KIUMUFCSSA-N	416.646	5.540	30	1	HKEF	endogenous,in-man
C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)C	587795660	SBJGJRGWOIOYHP-FPTDNZKUSA-N	418.350	5.728	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(SCC(=O)O)cs2)cc1	587920460	FRGKGPNRFJWKEX-UHFFFAOYSA-N	415.923	5.049	30	1	HKEF	
Brc1cc2[nH]c(C#Cc3ccccc3)nc2cc1OCc1ccccc1	587953466	KMJDMIOHCUCTPN-UHFFFAOYSA-N	403.279	5.304	30	1	HKEF	
COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2cn1	587965703	VLBCIANRQMSXLN-DEFJSTEDSA-N	423.601	5.903	30	1	HKEF	
N#Cc1cccc(C[C@@H]2CCC[C@@]3(C2)NC2(CC2)Cc2ccc(Br)cc23)c1	961617275	UNXSGHISKLNKII-UUOWRZLLSA-N	421.382	5.627	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1ccccc1)C3	2356371337	JTVMDZZWVSUCJZ-YCMOCFKSSA-N	418.665	7.219	30	1	HKEF	
CCCCCCCCC=CCCCCCCCc1cc(O)c(C)c2oc(=O)ccc12	2356382376	YGQZLNFANFBVPJ-UHFFFAOYSA-N	412.614	7.997	30	1	HKEF	
C=C(C[C@@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356406591	ABTDMVGTVHLKEM-QXQBOUCVSA-N	414.674	6.526	30	1	HKEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C	2356670266	HFZKMAAAZSRYAY-VQTJNVASSA-N	406.522	6.098	30	1	HKEF	
CC1(C)CC(=O)C=C(c2cccc(OC(=O)c3ccc(-c4ccccc4)cc3)c2)C1=O	61921079	FOPOMRUCMCJBCW-UHFFFAOYSA-N	410.469	5.524	30	3	HKEF	
CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C	34800313	NFRKACJUZYOBMM-UPVQGACJSA-N	403.607	5.509	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3cc(-c4cccs4)ccc32)cc1	40900208	GACFCDNPNJHHBZ-FDDCHVKYSA-N	402.515	6.063	30	1	HKEF	
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CC(C)C	43834271	MZPKCIRFWZJQMZ-GOTSBHOMSA-N	423.686	5.168	30	1	HKEF	
CC(=O)c1ccccc1-c1cc(-c2cnn(CC#N)c2-c2cc(C)cc(O)c2)ccn1	45300816	HDFZXEABAZHKAQ-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
N#Cc1c(N)nc2sc(C(=O)c3cccc(F)c3)c(N)c2c1-c1ccccc1Cl	95595435	NWBIONLSSVOBAI-UHFFFAOYSA-N	422.872	5.023	30	1	HKEF	
C=C[C@@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCCC(C)C	102191832	BNYPZWFLESHHNE-WHBIZLHCSA-N	412.746	10.397	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H](c2ccsc2)/C1=C(\O)OC(C)C	103875494	RKPKTXJONDJIPT-NBNPCXBWSA-N	413.564	5.963	30	1	HKEF	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCCCCCCC/N=C1\C[C@H]3CC[C@]1(C)C3(C)C)C2	169308291	YSZNLENBDABHJR-NNHJLPCESA-N	412.706	7.901	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12	169331090	IWNVHASLHDOVLS-UHFFFAOYSA-N	418.669	9.281	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](COC(C)=O)OC1=O	199041090	KSVVYWFYWZBJDR-HXUWFJFHSA-N	410.551	5.337	30	1	HKEF	
CC(C)=C[C@@H]1C/C(C)=C\CC/C(C)=C\CC/C(C)=C/CC2=C(O)C(=O)C1=C(O)C2=O	238780802	KKLNZLFIECUADF-LWASFLGHSA-N	410.554	6.538	30	1	HKEF	
N#Cc1ccc2c(c1)CCCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340898	WBVLMBVONUTPGK-RSXGOPAZSA-N	413.448	5.384	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601572	TUXGGEJPICZXLP-RPLLCQBOSA-N	416.517	6.610	30	1	HKEF	
CCCCC#Cc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587818985	KGOFQHXJKDVOFR-OYHNWAKOSA-N	400.335	5.754	30	1	HKEF	
CCCCOc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879380	CJSUUKXYRAWQMJ-UHFFFAOYSA-N	404.337	5.191	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)s1	587920723	MIGVSTHMPQDXIW-PKNBQFBNSA-N	417.917	6.234	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccc(C2OCCCO2)c1	963197320	SNLODUCEONWJNP-IZZNHLLZSA-N	410.517	5.334	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)cc1	1857619050	ODQPOFWYZSKTAL-MRTCWSBQSA-N	420.549	6.671	30	1	HKEF	
CC1(C)O[C@@]23CC[C@]4(C)C(=CC[C@@H]5Cc6c([nH]c7ccccc67)[C@]54C)C2=CC(=O)[C@H]1O3	2356324519	JLENOOOPKJFMMJ-CQHUCZRQSA-N	415.533	5.128	30	1	HKEF	
C[C@@H]1[C@H]2C3=CC[C@H]4[C@](C)(CC[C@H]5C(C)(C)CCC[C@]54C)[C@]3(C)CC[C@@]2(C=O)CC[C@H]1C	2356329225	YJVXDRHQRLHFGY-SBGJRHABSA-N	424.713	8.233	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCCC[C@@H](OC)C(=O)O	2356615981	OMVQTFKWIOCMJQ-AREMUKBSSA-N	424.710	8.854	30	1	HKEF	
C=C(CC[C@@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356751105	SPRQTCLMRSSHLP-CDZSUCCGSA-N	416.690	6.607	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OCCCC)C1=O	2356803498	XDSRFCZUAMKHLK-QFCMACPASA-N	400.559	5.840	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)NCCc2cccc3ccccc23)c1	27719142	AZAOSDPNLZMJCB-HSZRJFAPSA-N	419.568	6.012	30	1	HKEF	
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1	29237147	HOCCMNRDTYWJHS-UHFFFAOYSA-N	410.804	5.817	30	1	HKEF	
CCCCCCCCC(=O)OCC[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	38156355	AXCFNTWBXHYEMM-BCHRQABDSA-N	424.622	5.593	30	1	HKEF	
N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1c1ncc(-c2ccccc2)s1	95668217	NDYMTTFVDYBLPR-OYRHQHFDSA-N	423.541	5.334	30	1	HKEF	
N#C[C@H](c1nc2ccccc2s1)[C@@H]1c2ccsc2CCN1Cc1cccnc1	962993390	IHWLRDUDYAJTGQ-UWJYYQICSA-N	402.548	5.160	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1CCC[C@]12C[N@]2C4	2356776553	XQRWIFURTZPZGW-FEDMXYRKSA-N	417.681	7.122	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356848571	PGHGVYMWJFFGAE-VHMAPDRNSA-N	412.658	6.734	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@H]1Cc2ccccc2N1C(=O)C#Cc1ccc([N+](=O)[O-])cc1	3589685	VAHAQWFCZQDMMC-XMMPIXPASA-N	421.456	5.067	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	14825111	VCPZVNMTXCALPA-INIZCTEOSA-N	422.477	5.207	30	1	HKEF	biogenic,in-vitro
C=C1CC[C@@H](O)[C@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	169359617	XJPACCVLRWWBGH-YKQAERFLSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCC/C=C/[S@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O	169729678	KAWSXNOIHIFFOK-IUKPUOCZSA-N	406.544	5.640	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255197244	AVFLDWQHIWZEHL-DYRJEOCBSA-N	400.647	6.568	30	1	HKEF	
Fc1cc2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2cc1C(F)(F)F	587127565	XIXICYPFHBDDKH-UHFFFAOYSA-N	404.245	5.163	30	1	HKEF	
N#Cc1cc(Br)c2nc(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c2c1	587265587	QMFMTWRSKCNEMR-UHFFFAOYSA-N	409.199	5.032	30	1	HKEF	
O=CCCCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(F)cc1	587625468	IITPWIUTTYBWLE-UHFFFAOYSA-N	417.324	6.533	30	1	HKEF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(N=[N+]=[N-])cc1	587860027	LPYXKWNAYCHZHS-UHFFFAOYSA-N	402.241	5.886	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C(=O)O)c2ccccc2)c(F)c1	587916579	OCNMTWHUIZLQDS-JOCHJYFZSA-N	410.828	5.092	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(I)cc1Cl	587917844	SQFDHLIJDDPCBU-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2)nc2[nH]nc(-c3ccccc3)c2c1-c1ccccc1	1772585138	AYOYTMHHYXVDAP-UHFFFAOYSA-N	406.876	6.484	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)CCCC(C)(C)O	2356342586	AXQUXCALTGAWTH-GBVYHBBISA-N	416.646	5.849	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(O)=C(C)C(=O)C3=O)[C@]1(C)CCC[C@@H]1C	2356342773	GLYMAVAIGBFVIQ-CWSJWDTPSA-N	424.537	5.648	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@H]1C)C(=O)C=C(OC)C3=O	2356607065	OOGVVQMYQYWZGB-IRRNSTBUSA-N	424.537	5.503	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)C=C3C[C@H](O)CC[C@]3(C)O)CCC[C@@]12C	2356684907	XRFGFXGGECRLBE-DSWSBRBVSA-N	418.662	6.073	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3	2356732313	MHYWFGFPMGLYBL-KFIVDMCQSA-N	414.674	6.958	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C	2356795362	LXNHIAYJWDWMIX-GNWIRBDSSA-N	412.658	6.590	30	1	HKEF	
COc1ccc(-c2c(C#Cc3ccsc3)c3cc(Br)ccc3n2C)cc1	36388944	HQGKZZUTHAHTQV-UHFFFAOYSA-N	422.347	6.078	30	3	HKEF	
COc1ccc(/N=C(\Nc2ccc(OCCN3CCCC3)cc2)c2ccccc2)cc1	27180091	HAACCUDJYPMBRH-UHFFFAOYSA-N	415.537	5.360	30	1	HKEF	
CC(=O)O[C@@H](CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F	27308490	UZOXGZIPJWPNMB-KRWDZBQOSA-N	423.328	5.345	30	1	HKEF	
COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)cc3)c2)c1	45291135	CDUSMXZNLPGAKO-UHFFFAOYSA-N	423.520	5.186	30	1	HKEF	
CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)(C)C)cc21	72106371	MIHHRPFVINHQPN-UHFFFAOYSA-N	409.570	6.876	30	1	HKEF	
C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cc(C(=O)O)ccc2Cl)o1	96272574	UFIMIIKAXKLPOS-FOKLQQMPSA-N	411.870	5.744	30	1	HKEF	
CCCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=C1C)C(=O)O[C@H]2c1ccoc1	103206798	AVALNWDQHHXGNO-JHMXWDHMSA-N	416.558	6.437	30	1	HKEF	
CSc1cnc2ccccc2c1SCC#CCOC(=O)/C=C/c1ccccc1	103277502	JOAJKVRGPIDDFE-BUHFOSPRSA-N	405.544	5.309	30	1	HKEF	
CC1=C(C(=O)SC(C)(C)C)[C@@H](/C(C)=C/c2ccccc2)C=C(c2ccccc2)N1	169322858	MKONNNAFOIOGDI-WTYVIMSDSA-N	403.591	6.683	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O	169621953	RDFXKQGVRMEZRJ-QVLUYBMUSA-N	418.706	9.562	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccccc1F	200829440	ZAANBLUVYOKCTJ-UHFFFAOYSA-N	412.420	5.432	30	1	HKEF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC=O	238750846	JYGMXNFWXCEMJG-RAKFAECUSA-N	412.702	8.233	30	1	HKEF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@@H](C=O)[C@H]1CC3	261499505	ZLQSSFNCEUGGJF-QOSLDGIASA-N	412.658	6.878	30	1	HKEF	endogenous,in-man
C=CCc1cccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c12	587033647	ZHUYOHUNDBUITK-YDRQLGOLSA-N	410.568	5.418	30	1	HKEF	
CCCc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587728695	AQYMXZOODIDZPO-LHSJRXKWSA-N	401.323	5.232	30	1	HKEF	
CC(C)c1cccc(C(C)C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879778	JBHKYIMEQGDFBE-UHFFFAOYSA-N	402.365	5.951	30	1	HKEF	
CC#CCCCCCCCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587957218	SYNJXLSRPVRLHC-UHFFFAOYSA-N	401.270	6.251	30	1	HKEF	
S=C(N/N=C/c1c[nH]c2ccc(Br)cc12)Nc1cccc2ccccc12	1857632116	PGGCBRQYCQWIGR-FSJBWODESA-N	423.339	5.404	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@]13O[C@]21C[C@H](O)[C@H]1C[C@@H](O)CC[C@@]13C	2356535733	IODZYZRBQPWEDV-HZOKJTKUSA-N	418.662	5.715	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCn1c[n+](C)c2nncc(N)c21	2356836167	KXTDQXVVUTWYOT-HXAGEGRHSA-N	422.641	5.363	30	1	HKEF	
CON/C=C(\C=Nc1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl	263592162	HCGYXKSFDAAFLD-SKWFJSKVSA-N	424.637	5.955	30	3	HKEF	aggregator
C=C1CC/C=C(/C)CC[C@@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	14885420	TVJNNVZCBNICJU-WEHDCNNASA-N	402.531	5.387	30	1	HKEF	
O=c1c2ccccc2nc(NN=C(c2ccccc2)c2ccccc2)n1-c1ccccc1	28641804	JJDFXCCNVLMCIB-UHFFFAOYSA-N	416.484	5.250	30	1	HKEF	
N#Cc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1	28819271	OTPPLRBVMOQHDD-UHFFFAOYSA-N	413.448	6.069	30	1	HKEF	
Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=N)C23CCC3)cc1	34808317	MYUNXOKADJNFPX-UHFFFAOYSA-N	414.456	5.397	30	1	HKEF	
O=C(O)c1ccc(C#Cc2ccc(-c3c[nH]c(-c4c(F)cccc4Cl)n3)cc2)cc1	64550039	DRNBANNYCFYSDG-UHFFFAOYSA-N	416.839	5.634	30	1	HKEF	
CCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1	72111458	MPXKWYTUQFILFP-HSZRJFAPSA-N	402.990	5.219	30	1	HKEF	
CC(C)N/C(=N\c1nccn1Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1	72118940	FYIFVSHGEMNLEG-UHFFFAOYSA-N	402.329	5.336	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	255263335	RSMKYRDCCSNYFM-RZFZDMNLSA-N	412.702	7.801	30	1	HKEF	
CC1(C)CC(=O)C2=C(C1)Oc1ccc(Cl)cc1[C@@H]2c1c(C(=O)O)[nH]c2ccccc12	299840993	XFNCXDUOARVBFW-LJQANCHMSA-N	421.880	5.687	30	1	HKEF	
COc1cc(/C=C/c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1Br	586977604	RUGXAPQRBPASEJ-HWKANZROSA-N	422.204	5.395	30	1	HKEF	
CCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1-c1ccccc1C3=O	587207815	WWYZNGVFOMXFHI-UHFFFAOYSA-N	419.568	8.016	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446038	RYCUEJHXKLSUGD-ZEQRLZLVSA-N	414.630	7.683	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(C(F)(F)F)c1	587892539	KJKVDDXMOXPJFU-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(I)cc1Cl	587917840	UPLVPSWAQIPJJJ-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(C)cc2[nH]1	587964777	HXLXAQBRCBHLPK-ALEJVFCPSA-N	420.641	7.116	30	1	HKEF	
CCCCCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccn1	653867853	XZAKQUHBBCBSGG-QHCPKHFHSA-N	420.553	5.744	30	1	HKEF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12C(N1CCCC1)=C(Cl)C(=O)c1ccccc12	963231054	PXNGMUISTZWQHJ-HFJWLAOPSA-N	420.984	5.329	30	1	HKEF	
C=CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1	1857587862	FQNUUKRNASDARM-UHFFFAOYSA-N	402.957	5.554	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)C3=CC[C@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@@]54[C@@]3(C)C(=O)C[C@H]12	2356395472	PZLVBUOJKJVNND-LIUTYLOBSA-N	406.522	5.008	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@@H]1C(=O)C=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356796135	MWBUVUHMJPRRJC-CLOWMXCRSA-N	412.614	5.811	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/Oc5ccc([N+](=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	5764531	OAPBLYHCFAIHHU-QBZKAXKWSA-N	424.541	5.653	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c(C(=O)/C=C/c3c(O)cccc3O)c2O)O1	14713356	ADQVUIXAWSHKOY-YHZGQTRVSA-N	422.477	5.316	30	1	HKEF	
N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1CCCC2	28135224	BBUUANWYAHLYFP-UHFFFAOYSA-N	414.552	6.820	30	1	HKEF	
C=C1CCC(=O)C=C1/C=C/[C@@]1(O)CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12	33820644	CIYNDEHOHLAUJG-BBMMVLKRSA-N	414.630	5.913	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@@H]3O	49881915	NFSVGWISRPLYOZ-NBYKRXDLSA-N	418.662	5.571	30	1	HKEF	
CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)O	82216504	OZJLEDRUBLSXFE-RPBSFSNWSA-N	422.543	5.858	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]23)C[C@H](O)C[C@@H]1O	100217904	OFHCOWSQAMBJIW-NWCBGJTHSA-N	400.647	6.590	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	103543661	MFKBMDDJPOCRAA-ONZPZFSWSA-N	408.325	6.001	30	1	HKEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)/C(C(C)C)=C/C=C(\C)CC/C=C(/C)CC[C@@H]2O[C@]21C	169367784	SLZFGKPBZNIZNQ-RTNDXOIPSA-N	404.547	5.056	30	1	HKEF	
C=C(C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	169621401	ABTDMVGTVHLKEM-FPVAKRSQSA-N	414.674	6.526	30	1	HKEF	
O=C1Nc2cc(Cl)ccc2[C@@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12	169724609	VHFSKMTVNCLSNE-KZKMUKRCSA-N	413.308	5.150	30	1	HKEF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1	587069412	KCLWLTPKBQKVRV-JTQLQIEISA-N	402.679	5.227	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C#Cc1ccccc1)c1ccccc1	587604802	YTZMPQDMBNKPGZ-LEAFIULHSA-N	418.448	5.301	30	1	HKEF	
COc1ccc(NC(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c(C)c1	587906126	RONWNWYQOONCNT-UHFFFAOYSA-N	405.881	5.318	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(Cc3ccccc3)n2)cc1	587906432	FLBWAKHQYQDHTN-UHFFFAOYSA-N	400.865	5.389	30	1	HKEF	
Cn1cc(/C=N\n2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c2ccccc21	1881020	FGPRJQDJDHNLQF-MRUKODCESA-N	418.909	5.152	30	1	HKEF	
CCCCCCCCCC[C@@]1(C)SC(=O)C(CCC)=C1OCc1ccccc1	38141813	KYCIIPKBULHGEK-RUZDIDTESA-N	402.644	7.820	30	1	HKEF	
CCCCCCCCC(=O)OCC[C@@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	38156356	AXCFNTWBXHYEMM-WSLHLDTKSA-N	424.622	5.593	30	1	HKEF	
CCCCCCC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CCc2ccccc2)C1=O	84704167	CJXZJAQWFWGBOC-DEOSSOPVSA-N	412.961	5.690	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1	104084738	LCWCQAHHUFDNEC-KFMCSBNMSA-N	413.564	5.883	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OC	137259438	DSHNRPQXKAVSOK-KHPPLWFESA-N	408.711	9.318	30	1	HKEF	
CCN1CC[C@](O)(/C=C/c2ccc(C)cc2C)[C@@H](C(=O)/C=C/c2ccc(C)cc2C)C1	195506492	XGWSLIVZCZEDGK-AYUKATODSA-N	417.593	5.289	30	1	HKEF	
CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC	238755249	RFZOBDFTTBXWAM-ZONZVBGPSA-N	424.754	9.500	30	1	HKEF	
C=C1[C@H](OC(=O)[C@H](C)CC)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238771906	ZSQINXSUPUYAIZ-SJTACJLJSA-N	402.575	5.608	30	1	HKEF	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2SCCc1ccccc1	253682422	IFVPIDGDWGJNFB-WGXFHILCSA-N	420.618	5.818	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255211919	GFGFAMNBRXAQGB-UQNFBJEVSA-N	414.630	5.714	30	1	HKEF	
C/C(=C/C(=O)CC(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	255274540	VZSIZUFIBLOATL-JUPMYIMBSA-N	414.630	5.459	30	1	HKEF	
C=C(CC[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	257573933	VRCVXRWYXYWACO-VHGBUUPVSA-N	412.658	6.590	30	1	HKEF	endogenous,in-man
CCCOc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587191989	VOPZUVICCNZYIL-LBPRGKRZSA-N	400.276	5.126	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OC(C)C	587483809	LZQMFGRXPAQMLJ-QFIPXVFZSA-N	410.510	5.576	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC#N)(c2ccc(Cl)cc2)N1	587697551	GXLHYZNOJKFNSU-HXPMCKFVSA-N	407.714	5.323	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#Cc2ccccc2)(c2ccccc2)N1	587815772	QBDXDMVVCBFCFP-MZNJEOGPSA-N	420.325	5.418	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1Cl	587891542	JJXPYQISOFAWLI-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
Cc1ccc(-c2ncc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)s2)o1	963191717	HNJSNYXMVJRCGK-QPPBQGQZSA-N	411.530	5.924	30	1	HKEF	
CCCCCCCCn1cc(CN2CCO[C@@]3(CCCO3)C2)c2ccc(OC)cc21	1857631962	DXWVDTISLYLBHE-VWLOTQADSA-N	414.590	5.349	30	1	HKEF	
CCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3)[nH]c(=N)n2)nc2ccccc21	1857766178	IJMXHYQRIIUDIQ-UHFFFAOYSA-N	419.960	6.197	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CC	2356484656	CSTHWUUMHMZMTM-NWMMZJNXSA-N	412.702	7.945	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356512467	UQPYXHJTHPHOMM-OMIWYQGZSA-N	416.646	5.539	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CCC(=O)C=C3[C@@H](O)C[C@@H]12)C(C)C	2356548814	GGBLTSFYLCGVAG-SVQATQFWSA-N	400.647	6.424	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C	2356611445	XJIWHEYJSIWXQF-AHKAMDFCSA-N	410.730	9.819	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccccc1OC	36349616	MYFINVLBDMDVJK-KHPPLWFESA-N	416.650	7.854	30	1	HKEF	
C=C1C=C([C@H](CCCCCCCCCCCCCCCCCCC)OC)C(=O)O1	49767865	TWBGKCDUZOAOPO-VWLOTQADSA-N	406.651	8.040	30	1	HKEF	biogenic
CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CCC3(CCC(=O)CC3)O2)O1	49881786	DHFLKUDGGULPMR-DGWZTRNLSA-N	422.650	6.616	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3[C@@H]1N2C	95574809	NRSCUZWEMZYPRV-XMMPIXPASA-N	407.558	5.252	30	1	HKEF	
N#Cc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1	104060069	ZQIYFLHBIJMYEN-OAQYLSRUSA-N	413.506	5.114	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	169367495	LWQQLNNNIPYSNX-ZAYYDEFFSA-N	412.614	5.091	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[S@@](=O)c1cc(O)c2ccccc2c1O	169729643	GFNRNOPTPAQMAB-UBPRFZKSSA-N	416.627	7.573	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@@H]4[C@](C)(CC(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238743572	VSTMJKBVMSMNJX-XIGJZITJSA-N	414.586	5.918	30	1	HKEF	
CCOC(=O)[C@H](C)C[C@@H]1[C@@](C)(C=O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	238746990	NGQWAZRDNKKWRQ-BPNPYZKISA-N	404.635	6.440	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)/C(C)=C\C)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238783973	IYEOWBBDFMNDHZ-MYSJGHLLSA-N	400.559	5.528	30	1	HKEF	
Cc1c(C(=O)/C=C/N(C)C)sc2sc(C(=O)/C=C/N(C)C)c(-c3ccccc3)c12	299821746	KRYPLYYBEIYRQT-PHEQNACWSA-N	424.591	5.454	30	1	HKEF	
N#Cc1cc(Br)c2nc(-c3ccncc3-c3ccc(Cl)cc3)[nH]c2c1	587074619	YKHSFEQAZUUVPC-UHFFFAOYSA-N	409.674	5.579	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2ccccc2Cl)N1	587700727	WGWKESYRITYOJA-CILWKZBWSA-N	407.714	5.298	30	1	HKEF	
CC(C)(C)Sc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587895969	GSXIJVYHXCFWKO-UHFFFAOYSA-N	406.378	5.594	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccccc3F)n2)cc1	587916012	ADKPRCGIQFNJJW-UHFFFAOYSA-N	404.828	5.605	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(F)c(C)c2[nH]1	587962963	LWPMJCJVIALZQU-IMFOHGGOSA-N	424.604	6.947	30	1	HKEF	
CCCCCCCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O	653866652	VFAHMVXLLXQFNC-DEGBXGGYSA-N	412.400	5.636	30	1	HKEF	
CCCCCCCCn1cc(CN2CCCCC2)c2cc(Br)ccc21	1772657559	SQAVHTCYGLZINA-UHFFFAOYSA-N	405.424	6.750	30	1	HKEF	
CC=C(C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@H]1C(=O)C1=C[C@](C)(OCCCC)NC1=O	2356339158	GWCZUVDYXOILJA-HDHSSYTJSA-N	413.602	5.211	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C	2356400330	XBAJVKOPLNBYMB-OLPNPSOUSA-N	416.646	5.540	30	1	HKEF	
C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356416760	FGDZNQRIWYSFIL-UHDZCMBWSA-N	414.630	5.459	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)C(C)C	2356563319	XPIDVBXWDCTCDE-IWASWMJHSA-N	402.575	5.306	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CC[C@@H]1C(=C)CC[C@@H](C)C1(C)C)CCC=C(C)CCC=C(C)C	2356679134	HPSGBNNXGWVMDS-GYZUZPTJSA-N	424.757	10.253	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@](C)(C(=O)O)CCC[C@]34C)(C2)[C@@H]1OC(=O)/C(C)=C/C	14486108	BJWJSOYJPSJWKC-LEZJVYBYSA-N	400.559	5.528	30	1	HKEF	
N#Cc1cnc2cc(C#Cc3cccnc3)ccc2c1Nc1ccc(Cl)cc1Cl	14945492	REJJFCJYMVTFDN-UHFFFAOYSA-N	415.283	5.952	30	1	HKEF	
CN(C)Cc1ccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)cc1	29046561	NOYZSLBPRMUTQD-UHFFFAOYSA-N	423.545	6.121	30	1	HKEF	
CCCCCOC[C@@H]1C[C@H](C/C(C)=N\Nc2nc(-c3ccccc3)cs2)C(=O)O1	36108068	DVUVPUFNMDMYJB-QKYNOIMASA-N	415.559	5.127	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C	95914022	PWQLRBFAFHCMRA-NJCGARBWSA-N	410.730	9.364	30	1	HKEF	biogenic,in-vitro
Cc1cc(Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)ccc1Cl	96922607	RLWROMQYVVAXSQ-OEAKJJBVSA-N	401.963	5.571	30	1	HKEF	
CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)cc1Cl	103171027	UZKHASGTFIAKOX-XQFHSGSXSA-N	416.308	5.869	30	1	HKEF	
CCCCCCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	169338259	RIKODBGWFXCSED-XSRCLRFOSA-N	410.595	5.036	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195104532	MFINEIJGUPALCZ-FMTGGWRCSA-N	408.658	6.111	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCCC/C=C/C(=O)/C=C/COC(C)=O	238761122	MFYOBBWAHMNOAQ-SFWJHEJXSA-N	418.662	8.049	30	1	HKEF	
Fc1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1C(F)(F)F	587098893	YVNXESKYTGQEQU-UHFFFAOYSA-N	416.218	6.425	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440195	BABMHQZOBDHMFR-GJZUVCINSA-N	400.603	7.293	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587693989	GCYHZRIIWCXRDB-NSPYISDASA-N	410.714	5.430	30	1	HKEF	
CCCOc1c(Br)cc(C#Cc2cc(Cl)ccc2OC)cc1C=O	587899656	HCIUUCUHZOISGG-UHFFFAOYSA-N	407.691	5.112	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)Cc1ccc(Br)cc1C2	587908294	YCMCSJSSYGGIEN-UHFFFAOYSA-N	423.737	6.006	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(I)c(Cl)c1	587917582	MZWQMXVMGHKYQX-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1	49766847	ANBUDKJQUHLQKP-UHFFFAOYSA-N	423.340	6.305	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCC	84889703	RVDWAVHWGUAQLV-BJKOFHAPSA-N	413.687	6.276	30	1	HKEF	
CCCCCCCCSC(=S)N1CCN(C(=S)NCc2ccccc2)CC1	299857442	CWXSFTSRCLALMU-UHFFFAOYSA-N	423.717	5.057	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)n(-c3ccc(C)c(C)c3)c1C)O2	587389292	KNFSZZAPHRIITO-AREMUKBSSA-N	413.521	5.376	30	1	HKEF	
CCCCCCCC[C@@]1(CC)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963178444	LAOMPNKALSNDDV-OXQOHEQNSA-N	419.915	6.314	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC2=CC[C@H](C3=CC(=O)OC3)O[C@H]2O)CCC[C@H]1C	2356306267	IWSBUGLBMZTQNJ-YGKWIVMXSA-N	400.559	5.393	30	1	HKEF	
CCCCCCCCCCCC[C@@]12O[C@H](CCCCCC(=O)O)[C@@H](CC[C@@H]1O)O2	2356720844	LHIHPWQSBJXWDE-SVPADUAOSA-N	412.611	5.968	30	1	HKEF	
CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=CCC[C@@]2(C)O[C@H]12	2356740659	AFWBABPYRWHKOQ-GBEXAXCTSA-N	406.563	5.280	30	1	HKEF	
CCCCCCCN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1	43693391	ZAWGIXNBWCWBLG-UHFFFAOYSA-N	405.590	5.326	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccc(O)c(C=O)c3)c2O1	95589951	HHBPVIQEBAKBIZ-GYAHLDOBSA-N	418.489	5.717	30	1	HKEF	
CC12C[C@@H]3C[C@@H](C1)CC(C/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)(C3)C2	100489657	OSCBDNZTQBOVGO-OLTDBFFYSA-N	407.308	5.088	30	1	HKEF	
C=CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21	101645267	ZSPUQPPQMZAQDJ-GHVJWSGMSA-N	400.891	5.676	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc(C)o2)/C1=C(\O)OC(C)C	103875772	ACEUXDICEGVHMM-MBUQFDFQSA-N	411.523	5.803	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195310678	IIAYCRIFJDTUDT-PWTLFHGOSA-N	424.701	6.421	30	1	HKEF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC=O	238760602	XQCDLUKPQQDOBO-VEHNERKYSA-N	412.702	8.377	30	1	HKEF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cccc(C#N)c2[nH]1	587087304	NXXHYLDPRCUXGN-KTKRTIGZSA-N	408.292	5.465	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625107	BRXLECSZZTWQHP-UHFFFAOYSA-N	423.143	7.051	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(C(=O)O)cc(-c3cccnc3)nc12	587911958	ZZEVXVHAZHJDFR-UHFFFAOYSA-N	414.848	5.057	30	1	HKEF	
Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1	29050320	PRGOWRJQICDWIM-UHFFFAOYSA-N	417.852	5.346	30	1	HKEF	
C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	38968626	QCHAAVBXLBQKTJ-FPIWNRGUSA-N	424.669	7.332	30	1	HKEF	
CC(C)=CCC1=C2OC(C)(C)C=C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O	40409675	WOAGFYGUGHOSMR-SANMLTNESA-N	412.570	6.315	30	1	HKEF	biogenic
CC(=O)C1=C(C)Nc2cc(Cl)ccc2S[C@H]1c1ccc(Br)cc1	43015442	BXKWBXHINHUSAA-SFHVURJKSA-N	408.748	6.224	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1F	43705746	COUDDFSYCCEVMB-UHFFFAOYSA-N	407.614	7.896	30	1	HKEF	
Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1	53312456	IQTVWGJWEJIBHJ-UHFFFAOYSA-N	418.409	5.836	30	1	HKEF	biogenic
O/N=C(/c1cccnc1Oc1cc(Cl)ccc1Cl)N1CC[C@@H]2CCCC[C@H]2C1	72182885	SZJZPVFJPLSHMA-YMLCRBPVSA-N	420.340	5.829	30	1	HKEF	
CCCCCCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100939023	KSVLXAYMRSHUEY-VIZSMTNASA-N	414.586	5.451	30	1	HKEF	
Oc1ccc(/N=N\c2cccc(Cl)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1	102560689	UAGOWLXKRNEDAM-IIXLPLMRSA-N	420.900	6.048	30	1	HKEF	
C=CCSC(=S)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1	474607732	JWMFZONMVJMKHQ-UHFFFAOYSA-N	407.539	5.816	30	1	HKEF	
CCCCCCCCC[C@@H](C)c1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586990775	HADUJTJZMKYRKY-GOSISDBHSA-N	401.550	7.396	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(Cc3ccc(-c4ccccc4Cl)cc3)nc2c1	587063083	NTAVTVROFIWTAE-UHFFFAOYSA-N	422.713	6.108	30	1	HKEF	
CCCCCCCCCCCC[C@H]1CC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2	587477391	CCPWQDPZDTXBKI-KDYSTLNUSA-N	414.630	7.770	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2ccc(C#N)cc12	587910987	CWMVAUBMFHRUFY-UHFFFAOYSA-N	406.869	5.358	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43	587911299	DDLPVBMVVPZNEK-UHFFFAOYSA-N	416.907	7.799	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1CC[C@H](c1ccc(F)cc1)c1ccco1	587944828	HROJPLAVTVEVHC-JOCHJYFZSA-N	417.480	6.380	30	1	HKEF	
CC[C@]1(c2ccc(C#N)cc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961781341	XESYSJQAIVNASD-SANMLTNESA-N	417.553	5.363	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(C)cc4)[C@@H]2CC[C@]1(O)C3	1772575168	OZLFVOCOCSFJIR-CMCOOYBASA-N	407.598	5.561	30	1	HKEF	
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccccn4)c3)C(=O)N2C)cc1	1772588373	KFKPRIMBMAKQFG-QFMGQSSSSA-N	415.522	5.016	30	1	HKEF	
COc1ccc(Nc2ncnc3c2[C@@H](c2cccc(C)c2)C2=C(CCCC2=O)O3)cc1	1772639663	XAGKUQZCSUWMAZ-NRFANRHFSA-N	413.477	5.069	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cc(O)cc(F)c1	1857611567	WZVXJHMBDGOPTE-REUBFRLUSA-N	420.568	7.130	30	1	HKEF	
N#C[C@H](c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1)C1CCCC1	1911576150	STZIFHCXIAWDNG-VWLOTQADSA-N	401.554	5.722	30	1	HKEF	
C=C(CCC=C(C)C)[C@@H]1CC[C@@](C)(O)[C@@H]1Cc1c(O)c(Cl)c(C)c(C=O)c1O	2356323714	MEIPUVUACMMZNC-XKDCRVNJSA-N	406.950	5.494	30	1	HKEF	
COc1ccc2c3c(c(=O)oc2c1)[C@H](C)[C@@](C)(CCC=C(C)CC(=O)C=C(C)C)O3	2356574520	CFWNWDVCOMJDMK-SSOJOUAXSA-N	410.510	5.708	30	1	HKEF	
C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1	8579129	JAPVOMNPNPQHNK-UHFFFAOYSA-N	400.529	5.232	30	3	HKEF	aggregator
CC(C)(C)C(C)(C)C/N=C/N1c2ccccc2-n2cccc2[C@H]1c1cccc(F)c1	206054093	CZDILQHWKKBCQT-WVWWYIFQSA-N	403.545	6.626	30	3	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2nccn2C)o1	34803549	NGFPIGWQUAQQDM-KHPPLWFESA-N	413.606	7.295	30	1	HKEF	
O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CC[C@H]2CCCC[C@H]2C1	72182958	OUQKSVWWSOHZFE-LQKPCURUSA-N	423.410	5.078	30	1	HKEF	
CC(C)Oc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)CC(C)(C)C2	82055666	KEAQCLQYKMKEOU-QFIPXVFZSA-N	407.554	6.287	30	1	HKEF	
C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	85547141	SPODLYSXZZULAJ-PLBXSLRGSA-N	416.646	5.779	30	1	HKEF	biogenic,in-vitro
C=C1CNC(SCCCCCCCCCCCCCCCCCCCC)=C1OC	85942242	QPMJZXUOGXCBCJ-UHFFFAOYSA-N	423.751	8.736	30	1	HKEF	
O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1Cc1nc2ccccc2[nH]1	103196239	NZSNWWPSWSYMAY-LPCFMYKTSA-N	410.502	5.367	30	1	HKEF	
C=CCCCCOc1cc2ccccc2cc1-c1cnc(OCCCCC=C)n1C	103245629	UCNOEJJVPVJYSN-UHFFFAOYSA-N	404.554	6.711	30	1	HKEF	
C=C[C@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@@H]3[C@@H]1C5	169369215	NYUYVIKMHKPBCR-MBFXBNETSA-N	412.533	5.183	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356266	PRWRUJUZRNWGFE-WNGHUDOJSA-N	410.529	6.956	30	1	HKEF	
N#Cc1ncccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587589359	UZNMOEQCNCVRRF-JYFHCDHNSA-N	420.424	5.029	30	1	HKEF	
O=C(O)Cc1c(-c2cc(F)ccc2O)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625821	OCXJLFFKHYJWEW-UHFFFAOYSA-N	421.268	5.344	30	1	HKEF	
CCCCCCC[C@]1(c2ccc(O)cc2)c2ccsc2CCN1Cc1cccnc1	963001910	YDLRHJXOWNXJLS-SANMLTNESA-N	420.622	6.511	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1cc(F)cc(F)c1)C1CCC1	963189304	CJNGQGFJBMLVRK-SXOMAYOGSA-N	414.499	6.131	30	1	HKEF	
C=C(C)[C@H]1C[C@]23C(=O)C(C(=O)[C@@H](C)CC)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O	1642676758	YXDKLGOZAYTTHF-AWAWFMCBSA-N	412.570	5.537	30	1	HKEF	
N#Cc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(-c3ccc(Cl)cc3)c2c1	1772605164	ZOSVFAYQNVKPED-UHFFFAOYSA-N	422.868	5.399	30	1	HKEF	
C=C([C@H]1C[C@@H](CC)C(C)(C)O1)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@@H]5O[C@H]5CC[C@]4(C)[C@H]3CC[C@@]21C	2356379710	GBGGWNUFVGIUCL-YFXUONSRSA-N	424.669	7.093	30	1	HKEF	
CO[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1	2356570861	YLJFYUPNPBFGPI-PKMXZMPBSA-N	414.674	7.222	30	1	HKEF	
COC(=O)CCC[C@@H]1C[C@@H]1[C@H](C)C=CC=C(C)CCC[C@@H](C)CC#CBr	2356648825	QKSQHUJBUPFKLU-GXRSIYKFSA-N	423.435	6.657	30	1	HKEF	
CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356799950	PMUAVWSVFAHDMD-ITFWOXJCSA-N	424.669	7.022	30	1	HKEF	
CC1=CCC[C@H](C)[C@]1(C)CC[C@]1(C)c2ccc3c(c2O[C@H]1C)C(O)=C(C)C(=O)C3=O	2356803945	XPMDQFHUZWVKKY-NEIHVSPMSA-N	408.538	5.942	30	1	HKEF	
Cc1ccsc1SC1=C(O)O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O	26173043	KCVAVUGEFPXQAM-XMMPIXPASA-N	422.571	6.393	30	1	HKEF	
CCOC(=O)c1cn2ncc(C#N)c(Nc3cccc(Oc4ccccc4)c3)c2c1C	28568039	JBVJCYRTYGXJHQ-UHFFFAOYSA-N	412.449	5.227	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(N(C)C)cc1	103920897	ZNTUUKWDEZDUKR-LCYJVBFMSA-N	422.550	5.189	30	1	HKEF	
C[C@H]1C[C@H]2[C@@H]3CC=C(c4cncc(C(F)F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	141097171	NHUAZHCIDQXGIK-HHWJFXKZSA-N	411.536	6.790	30	1	HKEF	
C=CCCCCCCCCCCCCCCCCC/C=C\C=C/CCCCCC	238768474	XHERHNRAMJOYTL-CHPJJDCXSA-N	402.751	10.887	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C)C(C)C	255263334	RSMKYRDCCSNYFM-AWCWGUCZSA-N	412.702	7.801	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H]3[C@H](CC[C@@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12	255279339	WZKZWFVXLFHXFB-QSBZTYRMSA-N	412.702	7.635	30	1	HKEF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1	586878611	HHBFWQQJEFZAFQ-UHFFFAOYSA-N	421.378	5.794	30	1	HKEF	
COc1cccc([C@@]2([C@H](CC#N)c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1	587386627	KXLMCLMNFUSKNN-ATIYNZHBSA-N	412.489	5.144	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccccc3C#N)o2)N1	587729373	CIOOEHYSUHPCGV-XUSGNXJCSA-N	411.274	5.343	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccc(Br)c(C(F)(F)F)c1	587914008	SKIMSKJPDFAVOZ-UHFFFAOYSA-N	403.625	5.724	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21	685935509	VZXAIRMXVWXOBQ-VWLOTQADSA-N	418.577	8.205	30	1	HKEF	biogenic,in-vitro
CC(C)(C)C1=CC(=O)[C@H](C(C)(C)C)C(=O)[C@]12NCCc1cccc(-c3ccccc3)c12	962657665	COKDAQIGYMDSTL-CUBQBAPOSA-N	415.577	5.481	30	1	HKEF	
CCCCCCC[C@@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963842033	UVLKFKPZVSKBBO-NLFFAJNJSA-N	417.590	6.207	30	1	HKEF	
CNCc1cn2c(-c3c[nH]c4ccccc34)cc(-c3ccc(F)cc3F)c(C#N)c2n1	1772578515	UUVLEBWHBHCVCX-UHFFFAOYSA-N	413.431	5.019	30	1	HKEF	
COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccccc3O)c2)c(F)c1	1857753418	ZCBVBXMWXBLUCZ-SHQCLWGWSA-N	420.436	5.077	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	2356620118	FWBYBHVDDGVPDF-GRFJDIJOSA-N	422.697	8.009	30	1	HKEF	
Cc1ccc(-c2c(-c3ccccc3)[nH]c(C)c2C(=O)ONC(=O)c2ccccc2)cc1	1656943	XNLUNHUXOYLIKB-UHFFFAOYSA-N	410.473	5.467	30	1	HKEF	
COc1ccc([C@@](C#N)(CCCNC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC	13556911	AHYAKOOUESDKHC-DFIAOVEHSA-N	410.602	5.460	30	1	HKEF	
Cc1ccc2c(c1)N[C@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2	43067007	NRGNJTGMJOLKSS-OAQYLSRUSA-N	400.444	6.236	30	1	HKEF	
CC1=CC(=O)C=C(C/C=C(\C)CC2=C[C@@]3(C)CCC[C@@]3(C)[C@]3(C=CC(C)(C)O3)O2)C1=O	59103382	VTNOKOSQUMVJHM-XPYXEQGGSA-N	422.565	5.909	30	1	HKEF	
O=C(Nc1cc(Cl)ccc1Cl)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573630	JFFKGYFEMCITOK-UHFFFAOYSA-N	423.062	5.541	30	1	HKEF	biogenic
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1	103520630	JPQXFDYXGUGKDR-LENUNQQDSA-N	416.521	5.128	30	1	HKEF	
CC(C)[C@H](/N=C1\C[C@H]2CC[C@@]1(C(=O)Nc1ccccc1O)C2(C)C)c1ccccc1	195506964	BKNBCHQJHMGYDF-XPPWTXHZSA-N	404.554	5.995	30	1	HKEF	
Cc1cccc(C#Cc2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)c1	299826919	NXABUHJRRAFVMP-UHFFFAOYSA-N	421.993	6.512	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H](N)[C@H](C)F)[nH]c2cc1Br	587125073	QHUWJGREFVHXLM-YVEFUNNKSA-N	400.336	5.423	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(N)cc(Cl)c(Br)c1Cl	587899790	JBPOMJJCQPZLLL-UHFFFAOYSA-N	405.506	5.400	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	587905121	LTHMGLXVAXGGLO-VGOFMYFVSA-N	407.296	6.298	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)c2ccccc12	587909828	AGOFQYZQALDRSM-UHFFFAOYSA-N	417.936	5.964	30	1	HKEF	
CC(C)(C)C1=CC(=O)[C@@H](C(C)(C)C)C(=O)[C@@]12NCCc1cccc(-c3ccccc3)c12	962657681	COKDAQIGYMDSTL-UFHPHHKVSA-N	415.577	5.481	30	1	HKEF	
CCCCCCCN1C(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4ccc(Cl)cc43)[C@H]2C1=O	1857613847	GFRHFFLFCWZVNO-GPJHCHHRSA-N	407.941	5.502	30	1	HKEF	
CC1(C)C(=O)C2=C(O[C@]3(C)[C@H]4C[C@@H](C[C@@H]3[C@H]2c2ccccc2)C4(C)C)C(C)(C)C1=O	1857773446	BBWWITLYKWQGCE-XFWHKFOPSA-N	406.566	5.700	30	1	HKEF	
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]21C	2356347665	KSKDLJICCOWTFY-HMPHCMCNSA-N	422.606	5.056	30	1	HKEF	
C=C(CC[C@]1(C)C(C)=CC(=O)C[C@@H]1C)[C@@H](O)CCC(C)=CCCC1=CC(=O)OC1	2356654073	WKRZIWIETCWPTL-GRYUFTJMSA-N	400.559	5.235	30	1	HKEF	
Cc1nnc2n1-c1sc(C#Cc3ccccc3)cc1C(c1ccccc1Cl)=NC2	13821410	UNQJUDRRVSTPAF-UHFFFAOYSA-N	414.921	5.041	30	1	HKEF	
C[C@@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1	28529825	OBDVISXWHNTJLP-CQSZACIVSA-N	417.875	6.211	30	1	HKEF	
N#C[C@@H](Cc1ccccc1)N(CCC1=CCCCC1)C(c1ccccc1)c1ccccc1	31898061	DSERYKOZATXRRZ-GDLZYMKVSA-N	420.600	7.103	30	1	HKEF	
N#Cc1cc2c(O)c(-c3cccc(-c4cc(F)cc(F)c4)c3)c(O)nc2cc1Cl	36185232	ZLVZHJSLIYCHEJ-UHFFFAOYSA-N	408.791	5.783	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC3CCC3)c(C#N)c2)s1	38147473	CAIHZPWGBKXDHE-UHFFFAOYSA-N	419.506	5.001	30	1	HKEF	
CCCCCCCC[C@H](CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1)Cc1ccccc1	85510444	NRBHIAVGJGXTDR-UOHVFGCFSA-N	409.594	6.612	30	1	HKEF	biogenic,in-vitro
CC/C(=N\CCc1c(C)[nH]c2ccccc12)C1=C(O)C[C@@H](c2ccccc2)CC1=O	101945002	LXBUJDXSQITVNG-XIGQRACRSA-N	400.522	5.829	30	1	HKEF	
N#Cc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)cc1	138688129	WTBVGWSQUBQELW-UHFFFAOYSA-N	410.907	5.321	30	1	HKEF	
C=C(C)[C@H]1CC(=O)[C@]23[C@H](O)CC[C@H](C)[C@@]2(C)CC[C@H](C)[C@@H]3[C@@H]1c1c[nH]c2ccccc12	238776033	CTCFXRNJXWQDJI-UIUVFTQLSA-N	419.609	6.246	30	1	HKEF	
C[C@H](C#N)c1cccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506115	NLBKCSUWJMEAJX-WHLCRQNOSA-N	407.513	6.101	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2ccccc2Cl)N1	587697225	NAXGRQJZTAPBGX-PRIMNGNOSA-N	407.714	5.298	30	1	HKEF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1oc(-c2ccccc2)nc1C#N	587865895	ODMDIVSAGMSEEG-UHFFFAOYSA-N	424.382	5.483	30	1	HKEF	
N#C[C@@H](c1nc2ccccc2s1)[C@@H]1c2ccsc2CCN1Cc1cccnc1	962993387	IHWLRDUDYAJTGQ-UTKZUKDTSA-N	402.548	5.160	30	1	HKEF	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)C=CC=C(C)[C@@H]1O[C@@H](CC(=O)O)CC[C@@H]1C	2356340117	HRBJWKYIBBNOQT-GKYWCLMISA-N	422.606	5.392	30	1	HKEF	
COc1oc2cccc(C)c2c(=O)c1[C@@H]1OC(C(=O)CC(C)C)=C(C)[C@@H]2CC[C@H](C)[C@H]21	2356435974	WBPWUISPBMHPLX-CELYHPRYSA-N	424.537	5.733	30	1	HKEF	
N#C[C@H](C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	6512683	IWOTVRDPOGYOFX-HNNXBMFYSA-N	409.700	5.632	30	1	HKEF	
CCCCCCCCOc1ccc(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1	44182386	WNRXYVCDIXHPQR-UHFFFAOYSA-N	423.597	7.009	30	1	HKEF	
CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21	72108479	DTTUKIWTBFYLBF-UHFFFAOYSA-N	415.533	7.646	30	1	HKEF	
C=CC[C@@]1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1	72116932	NAJQWCLNVIYERJ-VWLOTQADSA-N	405.444	6.450	30	1	HKEF	
C#C/C=C\C/C=C(/C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)[C@@H]1CC(=O)O	95552389	VEPZREHRBWSPJV-IZGOWFBXSA-N	412.658	7.508	30	1	HKEF	
CC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@H]2c1ccc(-c2ccccc2)cc1	95576905	CFGVSMCXBNOUBB-BXKMTCNYSA-N	401.506	5.131	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C/C(=N\N)CC[C@]4(C)[C@H]3CC[C@@]21C	153078208	INDAZZRSKVYYNR-CBNSHMNYSA-N	400.695	7.422	30	1	HKEF	
CCCC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC	169622736	RRDKJAQURBRDKI-QNBOAHBYSA-N	404.767	11.111	30	1	HKEF	
CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	205648085	MLAIIMMDMSUHSS-ZTZLZPAMSA-N	412.658	6.590	30	1	HKEF	
C=C1[C@H](C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	238734966	HVZKJVTYOQTSCU-VBPJKUBRSA-N	424.713	8.233	30	1	HKEF	
C=C1[C@H](OC(=O)C(C)C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	238754721	XPIDVBXWDCTCDE-FQCFJLTISA-N	402.575	5.306	30	1	HKEF	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2[C@H]3C[C@@H]([C@H]4C=CC[C@@H]34)[C@@]12N1CCCC1	299849340	JZJNHIBCXFFAPN-FCRFWLBZSA-N	407.557	5.473	30	1	HKEF	
Cc1ccc([C@@]2(CCCC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587331720	BUBGOYVTIMCORR-AOYPEHQESA-N	415.464	5.788	30	1	HKEF	
C=CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(F)cc21	587567461	CWFMFXHSLCYOAV-DHLKQENFSA-N	415.420	5.375	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1cc(C(F)(F)F)ccc1Br	587913839	KKESOWNMDYDQIK-UHFFFAOYSA-N	403.625	5.724	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccc2nc(C(F)(F)F)cc(Cl)c2c1	587915007	PZZPFZJKXKZIHE-UHFFFAOYSA-N	410.222	6.163	30	1	HKEF	
FC(F)(F)c1cc(Nc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1	1857534431	KJEPADHVIIJPNC-UHFFFAOYSA-N	424.266	7.035	30	1	HKEF	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(C)cc3)C[C@@H]12	1857577214	JEEKUUPHFVBHBL-GTZIAEBBSA-N	402.534	5.828	30	1	HKEF	
O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(N=Nc3cccc4ccccc34)c2)C1	1857636567	KAZIDTOHSJUEBD-JOCHJYFZSA-N	411.505	5.793	30	1	HKEF	
Oc1ccccc1-c1csc(N/N=C/c2ccc3ccc4cccc5ccc2c3c45)n1	1911570663	RJQGUDGACCVZHO-MZJWZYIUSA-N	419.509	6.859	30	1	HKEF	
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC[C@]34C)[C@H]2[C@@H]1C	2356287665	NEJZXMULGPWWNN-KVFACEEZSA-N	424.713	8.233	30	1	HKEF	
CC1(C)O[C@@]23CC[C@]4(C)C(=CC[C@@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@H]1O3	2356324524	JLENOOOPKJFMMJ-RHFKCYPZSA-N	415.533	5.128	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2cc(C(=O)C=Cc3c(O)cccc3O)c(O)cc2O1	2356446780	FDBIMSSRNZPXOC-VWLOTQADSA-N	406.478	5.610	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C(c3ccc(C(C)=O)cc3)=CN2Cc2ccccc2)cc1	199716741	MJOYKZDJLPAUJX-AREMUKBSSA-N	411.501	5.455	30	3	HKEF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccc(N)cc1)CC1=CC(=O)CC[C@@]13C	5159390	OFMCSMLOQKMMIX-RGJWXQDMSA-N	409.595	5.440	30	1	HKEF	
CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCC1	14087794	BGMWCCABWUXFCX-UHFFFAOYSA-N	405.579	6.352	30	1	HKEF	
Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(C)C)c(C#N)c2)s1	38147477	GYINZHTWJRMMOY-UHFFFAOYSA-N	421.522	5.104	30	1	HKEF	
C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)c(Cl)c1Cl	45256953	OPMAURBADQQBFW-UHFFFAOYSA-N	403.265	5.771	30	1	HKEF	
N#Cc1ccc(-c2c(O)nc(SCc3ccccc3Cl)c3c2CCCC3)cc1	73168266	DAMWGBLZZMYCFG-UHFFFAOYSA-N	406.938	6.150	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	119254034	UWHKELQKZGZXIE-SCOZVVQBSA-N	410.686	7.987	30	1	HKEF	in-man
C=C(C)C(C)(C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@@]35CC[C@]12C	255191361	AAEDYGXQNJNTAM-MBRVTOCXSA-N	424.713	8.377	30	1	HKEF	
COc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)CC2CCCCC2)cc1	299859368	HUUSJQGWFYVBAG-XMHGGMMESA-N	403.349	7.239	30	1	HKEF	
C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC	587597930	SOZSOURHYPBMEO-DHLKQENFSA-N	418.445	5.059	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\CCC(=O)NCCCO	1857630129	BGSMYQXGSBZQKC-HIWFKSRXSA-N	401.591	5.174	30	1	HKEF	
Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1Cl	1911579187	NWBPZPKJPVIWNP-WYMLVPIESA-N	418.323	7.413	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	2356480238	UWHKELQKZGZXIE-CUIQDHBGSA-N	410.686	7.987	30	1	HKEF	
CC(C)CC[C@@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@H]1C	2356753139	WWYHRXFSXFZAEV-GKXPTZDZSA-N	412.614	5.680	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCSc1ncc(-c2ccccn2)o1	43463031	ZXHZXXMFQLXDOK-KTKRTIGZSA-N	414.659	8.476	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)O)cc1	43664452	HYAQYEREGUCJJL-UHFFFAOYSA-N	419.606	6.821	30	1	HKEF	
Cc1cc2c(cc1C(=O)/C=C/c1ccc(C3N=NN=N3)cc1)C(C)(C)CCC2(C)C	64540203	XEPMKANNFRNDQF-DHZHZOJOSA-N	400.526	7.072	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	103543672	IQRPYDZXQCQVQR-PBKCSDOWSA-N	403.478	5.070	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	103543676	IQRPYDZXQCQVQR-FYWRBEMQSA-N	403.478	5.070	30	1	HKEF	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCC=O)C1	238731858	RCBMGURCMZBTLG-ZPTOHEHUSA-N	402.619	6.192	30	1	HKEF	
CCCCCOc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Br	587189353	AWEQNXWNVVEUQK-UHFFFAOYSA-N	400.276	5.139	30	1	HKEF	
CCCCCCCCCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587443636	WXOHNDNDGRQKKC-KCWPFWIISA-N	422.565	6.703	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(Cl)c2Cl)N1	587696591	PYJCKALNRFPRFJ-HUTHGQBESA-N	414.105	5.196	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CC(F)(F)F)c1	587912650	MGIQKRNQOZPNAN-UHFFFAOYSA-N	403.625	5.616	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)[C@H]1CCCCN1	963199909	ZOUHPAZKMCAHJZ-FCEKVYKBSA-N	407.561	5.195	30	1	HKEF	
CN(C)c1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1	1857594914	HYLGSWISQCEQTG-UHFFFAOYSA-N	409.415	5.056	30	1	HKEF	
COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2ccc3[nH]ccc3c2)cc1	1857655761	JWLCOVJZADIGHN-OWBHPGMISA-N	408.461	5.300	30	1	HKEF	
CC1=C[C@@H]2[C@H](O)[C@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)C(C)=C[C@@H]2[C@H](CC1)C2(C)C	2356346103	JQVANXRIXMMSKB-GPHVFVQJSA-N	422.565	5.127	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)C	2356563321	XPIDVBXWDCTCDE-WPYPAFOOSA-N	402.575	5.306	30	1	HKEF	
C[C@@H]1C(=O)C2=C(OC(c3ccccc3SCc3ccccc3)=CC2)c2ncoc21	2356791752	IXQSBSAUSXEPRR-OAHLLOKOSA-N	401.487	5.826	30	1	HKEF	
CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356793076	HABFMUPGXCLVOW-AYFYVUBVSA-N	416.646	5.347	30	1	HKEF	
N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	13802109	OSDSLNPPYDCJQQ-GOSISDBHSA-N	403.353	5.364	30	1	HKEF	
CC1=C(C)C(=O)c2cc(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)ccc2C1=O	14711290	AHEVUGGTHXXFIC-LEWJYISDSA-N	410.642	7.994	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCC(=O)OC[C@@H](F)COP(=O)(O)O	43481865	PFVWNLWCDVTLPW-GOSISDBHSA-N	412.479	5.458	30	1	HKEF	
CC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(O)=C(C(=O)C(C)C)C2=O)C1(C)C	101552773	VKNWPMFYADEDQW-JSRBVGTNSA-N	400.603	6.748	30	1	HKEF	
CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3cccc4ccccc34)C2=C(O)C1	103889830	INVRZKNXBZQAAJ-QHCPKHFHSA-N	405.497	6.618	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2oc1=O	169329357	QUJUUCIWVDMHSP-CVKSISIWSA-N	411.486	5.906	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@H]1[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	169331867	BYEMECTZNQCSFF-DJLNSYSYSA-N	403.353	6.044	30	1	HKEF	
Fc1cc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2cc1Br	586911445	YTADMLGCMUGVIZ-FQEVSTJZSA-N	423.326	5.114	30	1	HKEF	
FC(F)(F)Oc1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1	587093449	MVJXLAQKALTYCN-UHFFFAOYSA-N	414.227	6.166	30	1	HKEF	
N#CC[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335446	WUMIHKDOHVAXEV-JTHBVZDNSA-N	407.828	5.353	30	1	HKEF	
CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccccc1	2356350271	YZOUMZQWOCDVEK-RPWUZVMVSA-N	410.602	6.826	30	1	HKEF	
CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1	2356364451	UFQLMQYWBRIBSD-RPBOFIJWSA-N	422.613	7.296	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(CC[C@H](OC(=O)C=C(C)C)[C@]4(C)C(=O)OC)[C@H]2CC[C@H]1C3	2356411818	ZYSFUPUEWMTDAO-FUZLBHJSSA-N	414.586	5.616	30	1	HKEF	
CCCCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)OC	2356531000	OCBRRJSHSGQZCS-UHFFFAOYSA-N	420.722	9.484	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356603592	GDTCMKSKBJMNJH-MQUJQZASSA-N	414.674	6.814	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N[C@H](CS)C(=O)O	2356691007	UBCKUGRWFMEXIF-OAQYLSRUSA-N	407.620	5.631	30	1	HKEF	
CCC[C@@H]1CC[C@](C)(O)[C@H]2Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(OC)c3[C@@H]21	2356788588	XIYYPYFGGHPNHU-NSGLAIDESA-N	422.521	5.103	30	1	HKEF	
CC(C)[C@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1	2356795157	IJWJUZNRYAPRKH-SZXOVQPSSA-N	414.674	6.768	30	1	HKEF	
C=C[C@@]1(C)C[C@@]23C[C@@H]([C@@H](OC(=O)c4ccccc4)c4ccnc5ccccc45)N2CC[C@H]31	15221883	AUSOAUVQJQLTDO-WZFFGLSISA-N	424.544	5.562	30	1	HKEF	
C[C@@H]([C@@H](c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C	28127321	MUCJLTBRRVGZER-SIBVEZHUSA-N	410.521	5.026	30	1	HKEF	
CCCCCCCCCCOc1ccc(OC[C@H](O)CSCCC(=O)O)cc1	36144267	GOIVRLCSCPIHRB-IBGZPJMESA-N	412.592	5.154	30	1	HKEF	
CCCCCCCC[C@H](O)c1ccc2ccc(CCc3cccc(C(=O)O)c3)nc2c1	36189765	RCRMFVPQIWPMAL-SANMLTNESA-N	419.565	6.502	30	1	HKEF	
CCCCCCCCNC(=O)Cn1c(-c2ccccc2)c(-c2ccccc2)oc1=O	44360284	REXMEDPDXKMKEC-UHFFFAOYSA-N	406.526	5.252	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C/C)[C@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	85957716	HCVOJPQEMAKKFV-XLLPFLQYSA-N	400.559	5.528	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H](c2ccc(C)o2)/C1=C(\O)OC(C)C	103875781	ACEUXDICEGVHMM-SUQOVUKSSA-N	411.523	5.803	30	1	HKEF	
CCO/C(O)=C1/C(CC)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	104071236	STXPCAWBLLWLDU-FTHOYRMOSA-N	404.304	5.211	30	1	HKEF	
C=C[C@]1(C)C[C@H](/C=C(\C)CC/C=C(\C)C(=O)OC)Oc2oc3cccc(C)c3c(=O)c21	238772393	VELNRMVWVLBTKY-SWORMONLSA-N	422.521	5.542	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H]4CC/C(=N\Oc5ccc([N+](=O)[O-])cc5)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O	299849595	NEMFGLXIVLKKMC-CFPGBWEGSA-N	412.530	5.343	30	1	HKEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)Nc4ccc5c[nH]nc5c4)ccc3c2)cc1	584629781	NSTRXXIADOXKSE-UHFFFAOYSA-N	405.417	5.027	30	1	HKEF	
C=CCOc1cccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)c1	587362646	LRNDAGQIGCXLFI-UHFFFAOYSA-N	407.469	6.888	30	1	HKEF	
N#CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587506105	NIADMXHLHBNXQO-NDEPHWFRSA-N	419.480	5.085	30	1	HKEF	
C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC	587802236	QIANBKSBMJTMJD-ZSEKCTLFSA-N	404.323	5.339	30	1	HKEF	
CCCCCCc1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OC)s2)s1	587920967	QULFWDWKWDGAQS-UHFFFAOYSA-N	415.023	7.661	30	1	HKEF	
COc1ccc2c(c1)c(C(=O)/C=C/c1ccccc1Cl)c(C)n2-c1ccccc1	621477894	XFGFQUOBIPYAPT-NTCAYCPXSA-N	401.893	6.497	30	1	HKEF	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(Cl)cc3)C[C@@H]12	1857562640	NWJMUYNQRYAJIB-KLISCUKASA-N	422.952	6.173	30	1	HKEF	
O=C1C=CN2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1	1857616141	HUMHWQWECPSRIZ-VWLOTQADSA-N	411.501	5.230	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4cccc(C)c4)nc3c2)cc1	1911580937	SLCPMJDWPLTEQD-JOCHJYFZSA-N	424.500	5.470	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C	2356583292	PPLBCBXZJWOHPU-WUFWEDODSA-N	412.702	7.945	30	1	HKEF	
N#Cc1ccc(Cn2ccc3ccc(-c4ccc5ccn(C(=O)C6CC6)c5c4)cc32)cc1	200478267	XWQYHNAULXCNLE-UHFFFAOYSA-N	415.496	6.233	30	3	HKEF	
C=CCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12	14977265	IRLTZHNVNZCDBC-SFHVURJKSA-N	405.494	5.249	30	1	HKEF	
CCCCCCCCCCCCCCCCCCNC(=O)Oc1c(C)cccc1C	36349714	FTBAOFMGXINKQT-UHFFFAOYSA-N	417.678	8.653	30	1	HKEF	
CC(C)[C@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43024784	BNFIULLBFOWELZ-HXUWFJFHSA-N	414.340	5.397	30	1	HKEF	
Cc1ccsc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1	64553316	GAEMYGVRXYMGEY-UDWIEESQSA-N	402.943	7.006	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@H](C)O)C[C@@H](O)C(=C)[C@@H]1O	66251795	CGIFZQFZDNOVMX-OOYWKNBWSA-N	414.630	5.481	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C	66252330	AYSIOTAFSDKQCL-TVLOBTIESA-N	424.669	7.332	30	1	HKEF	
CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Cl)cc2)cc1	71317764	ORECNODEFRNVNA-WGOQTCKBSA-N	417.896	5.677	30	1	HKEF	
C[C@@H]1C[C@H](N/C(=N\O)c2ccnc(Oc3cc(Cl)ccc3Cl)c2)CC(C)(C)C1	72102721	AUBOTGDTECFGFM-CJNGLKHVSA-N	422.356	6.121	30	1	HKEF	
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(=O)CC(=O)OCC)C[C@@]2(C)O1	238743726	FILGVOQOQVKXAJ-KDONPDNMSA-N	420.590	5.218	30	1	HKEF	
C[C@H]([C@@H]1CC[C@@H](C)CN1)[C@H]1CC(=O)C2=C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255275800	WHGOIMQNGLTRNW-OENYBERTSA-N	413.646	5.274	30	1	HKEF	
FC(F)(F)Oc1cccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12	587095021	MSIVKQFLSFTRMR-UHFFFAOYSA-N	414.227	6.166	30	1	HKEF	
Cc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587329829	FNYGXXJLJWZHPB-VWNXMTODSA-N	405.400	5.147	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341321	WVYQGLFQERSWPO-VVHBXYOFSA-N	401.437	5.335	30	1	HKEF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1	587933088	JQMXINAVGWNICC-HXUWFJFHSA-N	418.294	5.386	30	1	HKEF	
CN1CCc2c(Br)cccc2[C@@]1(c1ccc(C#N)cc1)c1ccsc1	963290444	VSPYAFGWOLZXET-OAQYLSRUSA-N	409.352	5.162	30	1	HKEF	
CCCCCC=CC(=O)[C@@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1	2356352791	BLFRQMLUMMIKGD-DEOSSOPVSA-N	418.533	6.292	30	1	HKEF	
CCN(CC)CCO/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	5542304	UXHUPNIHEPMJGP-CGZUMTCDSA-N	402.623	5.025	30	1	HKEF	
C=CC[C@@H]1Oc2ccc(C(=O)OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13493642	DQMJJYWWVJPLDX-SFHVURJKSA-N	405.494	5.766	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@](C)(C(=O)O)CCC[C@]34C)(C2)[C@H]1OC(=O)/C(C)=C/C	14486110	BJWJSOYJPSJWKC-JXFUBIQVSA-N	400.559	5.528	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4CC[C@]32C)C1=O	28526736	ROIZTYQVPMCCRV-XQHIAIBDSA-N	400.603	6.112	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCCP(=O)(O)O	38153239	OGYVFRIFTOYZBU-KTKRTIGZSA-N	403.544	5.708	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	64436540	HUTIPXVCGHWMMK-SXYRFLAXSA-N	416.646	5.779	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	95593865	HPMDKUASHQRBCI-CCEZHUSRSA-N	402.490	5.957	30	1	HKEF	
C[C@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	140259660	JUGXQEJPWDYOJV-VICXTREFSA-N	400.647	6.568	30	1	HKEF	in-vitro
O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(OC(=O)OCc2ccccc2)cc1	169322191	OVJXTSQMXDAVGJ-VOMDNODZSA-N	418.876	6.351	30	1	HKEF	
C[C@@H](CN1CCCC[C@H]1CC1CCCCC1)c1cccc(/C(=N\O)c2ccccc2)c1	253636411	ZHHSWJYJBLWAAT-GOYIYSPASA-N	418.625	6.842	30	1	HKEF	
CCCCCCC[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355779	WBQTYULLZVNXAV-REWPJTCUSA-N	400.446	5.074	30	1	HKEF	
CCCCCCCCCCCCC[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440194	BABMHQZOBDHMFR-ATIYNZHBSA-N	400.603	7.293	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#Cc2ccccc2)cc1	587602589	KDFRZJILHJCTBB-NAKRPHOHSA-N	418.448	5.495	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc3ccccc3s2)N1	587858075	OUZJDESTHCFBEY-ODXCJYRJSA-N	415.331	5.494	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccccc2/C=C/C(C)=O)c(F)c1	587916233	GYTNLSZPTYCLCB-JXMROGBWSA-N	420.867	6.282	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(I)ccc1Cl	587917737	RWWNVNNXJPMGJB-UHFFFAOYSA-N	403.046	5.006	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-c2cccnc2)cc1	963201497	GTYCZXNWWXKOAU-NSOVKSMOSA-N	401.513	5.961	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CC(=O)C(F)(F)F)C(F)(F)C(F)(F)F	963237756	ZLXROGRUMNFUBF-IAQYHMDHSA-N	417.340	5.258	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC[C@@]3(C2)CC3(F)F)c2ccc(OC)cc21	1857629330	IFMWRXQUDHUZJL-DEOSSOPVSA-N	418.572	6.632	30	1	HKEF	
COc1ccc(/C=C/C(=O)/C=C/c2cc3ccccc3nc2Oc2ccccc2)cc1	1857640001	VPQMMQYKTVTPNA-XQYSVVAESA-N	407.469	6.331	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C/C(=O)N1CCCCCCC1	1857645318	HNXYCKMWDMMYSD-DARPEHSRSA-N	405.711	8.597	30	1	HKEF	
CC=C(C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@H]1C(=O)C1=C[C@@](C)(OCCCC)NC1=O	2356339156	GWCZUVDYXOILJA-DJYHIKOVSA-N	413.602	5.211	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356342776	YWGOKHMOJTZGBN-XCYDUWECSA-N	418.662	5.618	30	1	HKEF	
C=C(C)[C@@H]1Cc2c(O)cc(O)c(C=O)c2[C@H]1c1c(O)c(Cl)c(C)c(Cl)c1OC	2356789237	DBCXEFKSOPPSEW-QFYYESIMSA-N	423.292	5.120	30	1	HKEF	
CCCCCCCC1=Cc2ccc(F)cc2[C@@H]([C@@H](C(C)=O)C(=O)OC)N1C(=O)OC	8682195	NHRFFJSVAGFLEX-RTWAWAEBSA-N	419.493	5.028	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CC[C@@H](C2=CC(=O)O[C@@H]2O)OC1	26966472	CVAZWHZRZNYCOV-DZTCTPMYSA-N	400.559	5.082	30	1	HKEF	
CCCCCCCCCCCCC#CC(SCCC(=O)O)SCCC(=O)O	43706136	RWKPXJMGRKDNGB-UHFFFAOYSA-N	416.649	6.043	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)c2c1C=CC(C)(C)O2	84714585	RAKIHRFXAMKZSP-QPJJXVBHSA-N	415.283	5.244	30	1	HKEF	
C=C1CCCC(C)(C)[C@]1(O)CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@H]1O	96921464	LQWPUSJIVMTIIO-GMKZOYHDSA-N	402.575	5.519	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCC=C(C)C	102191782	JCWJDRJIYCBBNM-DTVLCKCOSA-N	410.730	10.317	30	1	HKEF	
CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CCC2=CC1=O	238762927	YBMMGZNGDURMBM-UWMYFIRZSA-N	422.653	6.798	30	1	HKEF	
N#CC[C@@]1(c2ccc(Br)s2)CC(=O)c2ccc3c(c2O1)CCCC3	587530327	FLWQAQKBNHJROR-IBGZPJMESA-N	402.313	5.164	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21	587726493	JBYDAFKKQJLJTL-RDXCRGQUSA-N	405.286	5.055	30	1	HKEF	
CCCCCCCCCCCC[C@H]1c2ccsc2CCN1Cc1cccn1C	962374363	PHTMDUWLFQKQGN-DEOSSOPVSA-N	400.676	7.497	30	1	HKEF	
Cc1cc(C)cc([C@@]2(C3CCC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963197058	XUSARIOGPUTGCF-WDYNHAJCSA-N	406.573	6.470	30	1	HKEF	
CCOc1cccc2[nH]cc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c12	963202971	JCAVTOLRWNPNDB-RPLLCQBOSA-N	407.517	5.779	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccccc4)[C@@H]2CC[C@]1(O)C3	1772587650	NENJMIGGPFRCIC-MANNIYNOSA-N	408.586	5.645	30	1	HKEF	
CCCCCCCCn1cc(CN2CC(c3ccccc3)C2)c2ccc(OC)cc21	1857749855	QGWXJXHPOGEGRV-UHFFFAOYSA-N	404.598	6.610	30	1	HKEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2CC[C@](C)(O)[C@H]2C1	2356354450	JSKOKCDHVRVIBY-KFXPAIFZSA-N	421.625	6.155	30	1	HKEF	
C=C(C)CCOCc1ccc([C@]2(CC)Oc3ccccc3-n3cccc3C2=O)cc1	28638478	DUVFPCXHKKBYNG-SANMLTNESA-N	401.506	5.841	30	1	HKEF	
CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)CCC1	40900503	KGNPTDFIRHVVPI-BLHCBFLLSA-N	416.405	7.389	30	1	HKEF	
CCCCCCCC(=O)O[C@H]1CC[C@H](/C=C/CO)C[C@@H]1OC(=O)CCCCCCC	43100638	WQNGSAHMWUOFLN-BPWIBHAJSA-N	424.622	5.880	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)OC(=O)NC(=O)Oc1c(F)cccc1F	43278576	XHTLHOHRWRVUML-KRWDZBQOSA-N	413.505	6.889	30	1	HKEF	
CCCCCCCCCC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O	85989660	RFYHCVYNANBKAT-DHIUTWEWSA-N	416.514	5.050	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587484221	YXVRVYYYNSGYPU-QHCPKHFHSA-N	422.521	5.743	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C)cc2[nH]1	587962877	YZPVEARJPKZQFX-KHPPLWFESA-N	424.717	9.622	30	1	HKEF	
N#CCC[C@@]1(c2ccccc2Br)NCCc2c(Cl)cc(Cl)cc21	963115834	ATPGUTUQLCIHFK-SFHVURJKSA-N	410.142	5.449	30	1	HKEF	
COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(C)cc3)c2)c(F)c1	1857760456	UYOHAZGVVHJAEG-UEICXMAYSA-N	418.464	5.679	30	1	HKEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O	2356496937	SKFIILPFPHFEQW-UHFFFAOYSA-N	424.581	6.452	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	2356609088	NFRXSIOHGADFRG-MDDRKCPYSA-N	424.713	8.233	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](O)CC3=CC(=O)[C@@H]12)C(C)C	2356714927	AJFCALALFFWFPQ-TVAQWWNSSA-N	400.647	6.424	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)C(C)(C)O	13510727	DDZHNKIBJQESJA-AHMPPUFCSA-N	414.630	5.913	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1	43706535	XRBOKBDWIVSMAY-UHFFFAOYSA-N	403.607	7.283	30	1	HKEF	
CCCCCCC[C@@H]1C=C(Br)CCN1S(=O)(=O)c1ccc(C)cc1	44093645	SBQIVSORXLLMNX-GOSISDBHSA-N	414.409	5.397	30	1	HKEF	
CC(=O)c1ccccc1-c1cc(-c2cn(CC#N)nc2-c2cc(C)cc(O)c2)ccn1	45284082	FNANWAOIUPWANS-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
O/N=C(/c1ccc(Oc2cccc3cccnc23)nc1)N1CC[C@@H]2CCCC[C@@H]2C1	72182247	UCBJMSZTRLTBQO-PAIWCCIJSA-N	402.498	5.070	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	85957702	HCVOJPQEMAKKFV-VDDMAJROSA-N	400.559	5.528	30	1	HKEF	
CCCCCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1	86040488	RFXJKCXWJAFPEB-UHFFFAOYSA-N	400.581	6.208	30	1	HKEF	
C=CCCCCc1ccc(/C=C2\N=C(c3ccc(C(=O)CCC=C)[nH]3)C=C2OC)[nH]1	87722269	GDSKYCIHLWZEPI-KQWNVCNZSA-N	403.526	5.765	30	1	HKEF	
N#Cc1ccc2c(c1)C[C@@]1(c3ccsc3)OC3=C(C(=O)OC4(CCCCC4)C3)[C@H]2O1	102875425	NVCUSCOVYUDNLG-XUZZJYLKSA-N	419.502	5.021	30	1	HKEF	
CCCCCCCCCCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586992502	XJOCFSMRKVDBGR-UHFFFAOYSA-N	401.550	7.225	30	1	HKEF	
CCCCCCC[C@H](C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)SC	587841599	RNTWFHPHKMIETM-LESCRADOSA-N	416.444	6.646	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2sc3ccccc3c2c1	587898089	CDACFUMSWKZDOE-UHFFFAOYSA-N	424.352	6.072	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccsc1)N2C	653719891	HKIHOAMUQYITIL-OAQYLSRUSA-N	401.576	5.387	30	1	HKEF	
COc1ccc([C@@]2(CCCCC#N)c3cccc(Br)c3CCN2C)cc1	963271571	WIRDKENXHDBKPN-QFIPXVFZSA-N	413.359	5.273	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1O)O2	2356412861	FADATTZDPKINNI-MGPUTAFESA-N	410.466	5.232	30	1	HKEF	
C=C[C@@H]1[C@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356506948	SDRRVWQKNUZPIX-VXGCSUPZSA-N	400.559	5.081	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=NO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356529647	OHVJEOXDVIFIPO-OCVQCAINSA-N	413.646	7.037	30	1	HKEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356598930	GNGRJSXLQYQGKU-GPEBTXFLSA-N	412.614	5.778	30	1	HKEF	
COC(=O)CCC[C@@H]1C[C@@H]1[C@@H](C)C=CC=C(C)CCC[C@H](C)CC#CBr	2356648824	QKSQHUJBUPFKLU-FNAHDJPLSA-N	423.435	6.657	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(O)[C@H]3CC[C@@]12C)C(C)C	2356796759	NMVQMQPYIXUDDH-QYQOFFCXSA-N	400.647	6.280	30	1	HKEF	
CCCCCCCCCCCCCCCCOc1ccc2c(c1)[nH]c1c(C)nccc12	43352491	DBUHYBAOQYZTIA-UHFFFAOYSA-N	422.657	8.885	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O	43422707	KSLRSQJENOPVQK-UHFFFAOYSA-N	414.627	6.709	30	1	HKEF	
CCCCCCCC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccccc1	49722971	LMQLUSQZEIFOJZ-UHFFFAOYSA-N	405.582	7.155	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118936759	YWGOKHMOJTZGBN-QJLHECEGSA-N	418.662	5.618	30	1	HKEF	endogenous,in-man
Nc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1	473120519	DVQZTVKKNWAQGE-SECBINFHSA-N	414.741	6.237	30	1	HKEF	
C=CCc1cccc2nc([C@H](C)Oc3cc4oc(=O)cc(CCC)c4cc3Cl)[nH]c12	587078125	IGGAYGNKDIUBGE-AWEZNQCLSA-N	422.912	6.144	30	1	HKEF	
CCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359091	ZMFAFWDEJZPAGZ-AOYPEHQESA-N	412.545	7.180	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1cccs1)N2C	653743791	UWWRFVZRXFROOL-OAQYLSRUSA-N	401.576	5.387	30	1	HKEF	
CC[C@@]1(c2ccc(OC(F)F)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963198438	VGYOGPOEPNVPRN-AZGAKELHSA-N	418.487	6.065	30	1	HKEF	
COc1cc(-c2ccc(C#N)cc2)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1	1857548279	IDGCMHSOMGZCJU-UHFFFAOYSA-N	419.444	5.431	30	1	HKEF	
CCCCCCC=CCCCC[C@@H](CCN)[C@H](CCc1ccccc1)CC(=O)O	2356304460	JUYQJHAZODLQQW-LOSJGSFVSA-N	401.635	6.762	30	1	HKEF	
C=C1CC[C@H]2CC[C@@H](OC(=O)CC(C)=C[C@@H](OC(=O)c3ccccc3)C1)C(=O)C2(C)C	2356337623	YNUBGURWGSHOJE-FDFHNCONSA-N	424.537	5.206	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=C[C@@H](OCCCC)OC1=O	2356454056	XFALGVUKOGQTKL-OIJOUKJNSA-N	404.547	5.256	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356647019	XVPOQMASFXVKPP-WLHMCDQHSA-N	412.658	6.590	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@H]([C@@H](C)C=CC(C)C)[C@]21C	2356728557	NACRYBSGHPQZTL-RJEHZSPASA-N	424.625	6.300	30	1	HKEF	
CCN1CCC[C@@H]1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1	36177441	FVKSRWYJQXCQTC-GOSISDBHSA-N	423.923	5.539	30	1	HKEF	
C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(I)cc2)cs1	84726159	GIQFDQQIYAZZCW-NUSFMGPTSA-N	411.312	5.393	30	1	HKEF	
CC(/C=C\[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C(C)=C\C=C\C=C(/C)CCCO	100781238	FTNZYJHYERPLRL-QMFLFNHNSA-N	412.614	5.975	30	1	HKEF	endogenous,in-man
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)cc(Cl)c3[nH]1)[C@H]1CC=C[C@H]21	587271923	LISLRJTYVLKXKX-NJSLBKSFSA-N	405.845	5.131	30	1	HKEF	
N#CC[C@@]1(c2ccc3ncccc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350787	YDBZDJJSGDXBFE-AHWVRZQESA-N	424.431	5.248	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735004	UICIJSGNQWATEM-IQMFZBJNSA-N	421.313	5.286	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccnc2c(F)c1Cl	587895035	ATNWGSAIIKMSRM-UHFFFAOYSA-N	421.686	5.045	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](c2ccccc2)N2CCCC2)cc1	587906286	YCPIHYKZOLBGMK-SANMLTNESA-N	401.937	5.934	30	1	HKEF	
N#Cc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(C(F)(F)F)c1	962721641	WAXJKMLBJKOMFB-VBKZILBWSA-N	406.448	5.169	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccc(C2OCCCO2)c1	963197322	SNLODUCEONWJNP-UIOOFZCWSA-N	410.517	5.334	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	1857533727	WBRDFWVUFXXXKI-FMZUAJDUSA-N	419.521	5.385	30	1	HKEF	
CCOC(=O)c1c(/N=C/c2c3ccccc3nc3ccccc23)sc2c1CCC2	1857587214	IPHCSWUPVIWOKH-AFUMVMLFSA-N	400.503	5.866	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1CN1[CH]C=CC=C1	2356321908	DHBPBQXWSIPMCT-YLXXEMJTSA-N	422.589	6.211	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O	2356554236	RZSPALSQGRQVSC-OCIFIKNUSA-N	414.630	5.411	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C	2356795363	LXNHIAYJWDWMIX-OTGBHMFMSA-N	412.658	6.590	30	1	HKEF	
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	5759196	DCHUFDLUIZXFQS-ITWQDKSZSA-N	416.646	5.683	30	1	HKEF	
Cc1ccc(COc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1	13859714	QACNKMBILBQWHD-UHFFFAOYSA-N	414.508	7.032	30	1	HKEF	
C=C(C)CCC[C@@]1(C)CCC[C@@]2(C)C1=CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@@H]1O	26574582	FCZWYZOCKSBJKA-OCUOUGKISA-N	416.602	5.454	30	1	HKEF	
Cl/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1c(Cl)cccc1Cl	27618438	UZYJPKJNEZOUCT-BKUYFWCQSA-N	402.923	6.966	30	1	HKEF	
C=C(C[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)OC	29416194	QLWXIIXUBSZUOE-FQEVSTJZSA-N	405.494	5.522	30	1	HKEF	
C=C(/C(=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O)CO)C(C)(C)O	38791755	LLNHTUSARYKCRM-OCKWTXSCSA-N	418.662	5.952	30	1	HKEF	
CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1	68248335	OTAYFQWOFJKZFY-UHFFFAOYSA-N	419.481	5.032	30	1	HKEF	
COc1ccc(C(=O)C[n+]2ccn([C@H](c3ccccc3)c3cc4ccccc4o3)c2)cc1	95588447	GTWVITMRJUZFPK-HHHXNRCGSA-N	423.492	5.051	30	1	HKEF	
CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](c2ccccc2)C2CCCC2)=C(O)O1	100785466	QKVWTWLJNKCOBQ-LEAFIULHSA-N	418.577	6.891	30	1	HKEF	
C=C[C@@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCCC(C)C	102191828	BNYPZWFLESHHNE-WXBDPAAPSA-N	412.746	10.397	30	1	HKEF	
Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2)C2=C(N3)c3ccccc3C(=O)C2=O)cc1	103266848	WIWFZRPNZZTROM-FQEVSTJZSA-N	417.468	5.119	30	1	HKEF	
C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21	253928697	ZSPUQPPQMZAQDJ-UHFFFAOYSA-N	400.891	5.676	30	1	HKEF	
CN(C)c1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)cc1	299870471	ZDWWQQXXGWLFMH-LLENLHHBSA-N	401.550	5.577	30	1	HKEF	in-vivo
CC[C@@H](C)c1ccc2[nH]c(-c3c(-c4ccccc4)n(C)c4ccccc34)c(C#N)c2c1	587642242	KEIJJGYRZHWTAC-GOSISDBHSA-N	403.529	7.379	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(S)n2C2CCCCC2)cc1	587918642	BVLAISPKJAEZRA-UHFFFAOYSA-N	423.969	5.801	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnc([C@H]2CCCO2)s1	963209831	YATUITGORUFIFK-XPNTWCBSSA-N	401.535	5.207	30	1	HKEF	
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O	1857557196	RCLMMZLOWGATLM-KCZFDSNPSA-N	408.494	5.010	30	1	HKEF	
Cc1cc(C#Cc2cccnc2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1	1857774841	BWZUOTDAUMNOSE-UHFFFAOYSA-N	417.472	5.296	30	1	HKEF	
C=C[C@@H](C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356544570	UMHJCXIQRFCNLE-OGYNOCFJSA-N	414.718	7.881	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCc1ccoc1	2356570418	IAXVXZLOCDEEHV-MBIDVBTESA-N	400.559	5.471	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@@H](F)P(=O)(O)O	38153253	FZRVIHRVKSRALK-QJRAZLAKSA-N	421.534	6.004	30	1	HKEF	
CCOC(=O)C1=C(c2ccc3ccccc3c2)NC(C)=C(C(=O)SCC)[C@H]1CC	40894707	ROGVDUQSAPUMGT-LJQANCHMSA-N	409.551	5.297	30	1	HKEF	
CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(c2ccccc2)N1	42804779	FHCFRWMKSUGMPF-DEOSSOPVSA-N	413.650	6.003	30	1	HKEF	
N#Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1	45365634	DJBUFUDAPVRHPW-UHFFFAOYSA-N	403.825	5.037	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)c1ccc(-n2cncn2)cc1	72179756	VMAUIHMNYCYSEU-KGVSQERTSA-N	417.415	5.021	30	1	HKEF	
C=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)[C@@H](CC)[C@@H]1c1ccccc1	95580100	VNSHPZPQICHJCP-NXTSTIJBSA-N	424.588	6.960	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CC[C@@H]1CC[C@H](CCCCCCCCC)C1	102186676	QIOAXSCBIPZQIO-DYIKCSJPSA-N	420.810	11.271	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cc1Cl	587893121	MCMYZIZZSUVZEW-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(Cl)c1	587893326	ZGEKSDAQXQZGQR-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
N#CCCC[C@@]1(c2ccccc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962648688	WPBJGOBXYVVGQE-IXCJQBJRSA-N	407.561	5.371	30	1	HKEF	
COc1cccc([C@@]2(c3ccc(C#N)cc3)NCCc3cc(-c4ccccc4)ccc32)n1	962664571	OQMSFFFRQMETPF-NDEPHWFRSA-N	417.512	5.066	30	1	HKEF	
COc1ccccc1NC1=Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1	1857613723	OLMUTLSBUWOMNJ-FQEVSTJZSA-N	419.834	5.222	30	1	HKEF	
O[C@@H](c1ccncc1)[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1	2178320150	LETPLKFNEYLTIB-VQENQSMPSA-N	412.946	5.550	30	1	HKEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)C1	2356438916	XNASBJNLSIWJAM-SWBJHMGLSA-N	422.609	6.199	30	1	HKEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C	2356443271	GPZYVBVOQWNBFG-VTJJOKDTSA-N	402.575	5.306	30	1	HKEF	
N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1	29063797	GRVCQAFWQOGHEB-UHFFFAOYSA-N	410.864	5.588	30	1	HKEF	
Cc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(C)cc3)S2)cc1	43021883	IRODRFJPWGTNAP-WMPKNSHKSA-N	401.575	7.186	30	1	HKEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@H]1OC=O	66123425	RVNIDEGUWPTDKW-AMHTUMDSSA-N	406.503	5.003	30	1	HKEF	
C[C@H]1C[C@H](N/C(=N\O)c2ccnc(Oc3cc(Cl)ccc3Cl)c2)CC(C)(C)C1	72102722	AUBOTGDTECFGFM-BBRMVZONSA-N	422.356	6.121	30	1	HKEF	
C/C(O)=N\c1ccc(-c2nnc3ccc(C#Cc4cccc(C(F)(F)F)c4)cn23)cc1	82082362	KEIKJIHHRBUPTM-UHFFFAOYSA-N	420.394	5.423	30	1	HKEF	
CCCCCC/C=C\C[C@H](CCc1ccccc1)C[C@H](CCCC(=O)O)CNC	85506107	XUONMTFCLYQSQB-MWVGEBDGSA-N	401.635	6.633	30	1	HKEF	biogenic,in-vitro
C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	96014871	CMQUSRGUOMCHOZ-NPAMSQCVSA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC	96014900	IMWBKGMKWXIXEQ-GIOUYSFASA-N	410.686	7.721	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC[C@@H](C)CC	138495034	GKTHRJBQZQMUSE-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
C=C(C)CC[C@@H]1[C@H](C(=C)CC/C=C/C(=O)NCCc2ccc(O)c(O)c2)CC1(C)C	169700548	IASJPSZIWIVSEB-ORMBLBCUSA-N	411.586	5.668	30	1	HKEF	
O=C1Nc2c(Cl)cccc2[C@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12	169724612	VKIZXTKHZXXVGZ-UPVZUOOXSA-N	413.308	5.150	30	1	HKEF	
C=C(CC)CCC[C@@H](C)COC(=O)CCCCCCC/C=C\CCCCCCCC	238787402	FBLNHSDBHNXKFB-ZYRNGQCSSA-N	420.722	9.340	30	1	HKEF	
FC1(F)Oc2cc3nc(-c4cc(C(F)(F)F)ccc4C(F)(F)F)[nH]c3cc2O1	587092671	FLZXKQKVXPMEIG-UHFFFAOYSA-N	410.220	5.589	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2c1	587124880	MTLCOYDHEXDEQC-ZZXKWVIFSA-N	406.326	6.503	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587371361	CCKUPUFWOMYRQE-VPWKFZTBSA-N	414.542	5.774	30	1	HKEF	
CCCCCCCCC1(CCCCCCCC)CC(=O)c2cc(C)cc(N)c2O1	587404385	XGOOGNSHGBZFSQ-UHFFFAOYSA-N	401.635	7.782	30	1	HKEF	
Cc1[nH]c2cc(Cl)c(F)cc2c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587630297	YDTHRCQQSUDHSG-UHFFFAOYSA-N	415.658	6.280	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC=O)(Cc2ccc(F)cc2)N1	587737780	ZVECFZZMWOKMKS-LHSJRXKWSA-N	422.313	5.069	30	1	HKEF	
CCCCCCCCCCCCC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O	653866589	DPXNBKBADZWTAN-BMRADRMJSA-N	414.416	5.860	30	1	HKEF	
CC(C)(C)C1=CC(=O)[C@H](C(C)(C)C)C(=O)[C@@]12NCCc1cccc(-c3ccccc3)c12	962657675	COKDAQIGYMDSTL-RBJSKKJNSA-N	415.577	5.481	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)n2)c1	962716782	WCFPEHXLEYGIPN-CLOONOSVSA-N	415.537	5.212	30	1	HKEF	
CCCCCCCC(=O)Nc1ccccc1[C@]1(C)NCCc2nc3ccccn3c21	962990727	UDMUVUIHSLJWNB-VWLOTQADSA-N	404.558	5.043	30	1	HKEF	
CCCCCCCCCCCCCCc1nc(OC2CCC2)nc(N2CCC2)c1O	1772599634	VQQBCIISDVGLQM-UHFFFAOYSA-N	417.638	6.567	30	1	HKEF	
N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1	1772602900	UUSUQPADAAXXCE-WGOQTCKBSA-N	418.762	5.188	30	1	HKEF	
CCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O	1857656636	QOUBZZSIRWDQQS-SLEBQGDGSA-N	415.549	7.306	30	1	HKEF	
COc1ccc(CSc2nc(O)c(C(C)C)c([C@H](C#N)c3ccccc3)n2)cc1	28604295	GJZBATQIHOHZOY-LJQANCHMSA-N	405.523	5.262	30	1	HKEF	
CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@@H]1C2	95554616	SSPWSCFMVXPMNL-JELPXYNNSA-N	402.321	5.087	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccccc2)/C1=C(/O)OCC(C)C	104008046	WMKAFYWMXYHSSC-GQTXSMHESA-N	415.533	6.088	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5=CC[C@]43C)[C@H]2[C@@H]1C	238782735	JPUAKFAZBBXKGI-ORSHVSDRSA-N	420.681	8.073	30	1	HKEF	
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1cccc(F)c1	299828849	JEDJTSLSROEBEH-UHFFFAOYSA-N	423.513	5.094	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)c3ccccc23)N1	587757098	MTYMXCWFUXOTJS-YEJXKQKISA-N	412.306	5.080	30	1	HKEF	
Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2nc1Cl	587884856	SQZBIHMLTRLWDS-UHFFFAOYSA-N	417.723	5.214	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Nc2ccccc2)cc1	587886144	JIZASRPDLPLNMJ-UHFFFAOYSA-N	409.316	5.447	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@@H]2c1ccc(Cl)cc1	963195103	OLLGBGVVTQVTNK-ZONZVBGPSA-N	412.964	6.626	30	1	HKEF	
C=C(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356405818	FMTNXOIHNICEJZ-OHGARUQASA-N	424.669	6.900	30	1	HKEF	
C=C1CCCC(C)(C)[C@@]1(O)CCC(C)=CCCC(C)=CCCC1=CC(=O)O[C@H]1O	2356443427	LQWPUSJIVMTIIO-ILBGXUMGSA-N	402.575	5.519	30	1	HKEF	
C=CCC(C)=CC=CC=C(C)C=CC=C(C)[C@H](O)C=C1C(C)(C)C[C@H](O)C[C@]1(C)O	2356559521	JPXAXNVNJAVGLE-XFAFFCHDSA-N	412.614	5.733	30	1	HKEF	
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C	2356794396	LEDSCTGHBKLLJP-PNDBAFQLSA-N	410.598	6.177	30	1	HKEF	
COc1cccc(-c2c3c4c(cc(C)cc4n2-c2cccc(F)c2)C=CC3=O)c1CO	2356847578	OXTKILWPCGHJMT-UHFFFAOYSA-N	413.448	5.455	30	1	HKEF	
CCCCCCCC1=Cc2ccc(F)cc2[C@H]([C@@H](C(C)=O)C(=O)OC)N1C(=O)OC	8682194	NHRFFJSVAGFLEX-NHCUHLMSSA-N	419.493	5.028	30	1	HKEF	
CC1(C)[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@]12C=Cc1ccccc12	11678725	CWUDZUQQZDXUHF-SKVJQKLOSA-N	421.496	6.208	30	1	HKEF	in-man
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2nccs2)o1	34803553	BQXKPFUXNFICQC-KTKRTIGZSA-N	416.631	8.018	30	1	HKEF	
C=C1[C@@H]2CC[C@@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]34C)(C2)[C@@H]1OC(=O)/C(C)=C\C	100268387	BJWJSOYJPSJWKC-XHQRCSNXSA-N	400.559	5.528	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cc5ccccc5)CC[C@@]43C)[C@@H]1CC/C2=N\O	118921610	CMXHQUNZQUQPML-IUPGVIDCSA-N	421.581	5.934	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936825	AIPIOTMFPXYEQS-OBPYDQFZSA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCC[C@@]1(C)CCc2cc(O)cc(C)c2O1	137465761	GULYYABRTXHFBH-MHZLTWQESA-N	402.663	8.656	30	1	HKEF	
CCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@H](C)CCCC	169622722	HNCDSCRIMDABKU-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
COc1cc2ncc3n[nH]c(-c4ccc(C#N)c(-c5ccccc5)c4)c3c2cc1OC	169704846	RNHVQHUSQUTRSS-UHFFFAOYSA-N	406.445	5.334	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3=O	257556109	UOHNARRKDSHFLD-NTAWRDPSSA-N	410.642	6.654	30	1	HKEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1Br	587914592	KENXMJDVPRJTOH-UHFFFAOYSA-N	405.597	5.410	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCC(=O)/C2=C/Nc2cccc(OC)c2)N1	962946708	AGLBJAKGMXVIJS-FFQSDLGBSA-N	415.537	5.045	30	1	HKEF	
COc1cc2c(cc1OC)C[C@@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963187009	HFHMRDPYRRMMDN-LSYYVWMOSA-N	424.544	5.211	30	1	HKEF	
Cc1cc(-c2ccc(C#N)cc2)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1	1857629274	RARAMGIQFJHXBX-UHFFFAOYSA-N	416.488	5.413	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5CC[C@@](CCCO)(CC3)[C@@]5(C)N4)=CC(C)=C2C1	2356439737	BLFZCMUOXCMILN-KAWOJGFQSA-N	423.685	6.859	30	1	HKEF	
C=C(C(C)C)[C@@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356456696	NMTGDMNIHVGVNP-AKLKXYANSA-N	414.674	6.526	30	1	HKEF	
N#C[C@@H](C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	1617072	IWOTVRDPOGYOFX-OAHLLOKOSA-N	409.700	5.632	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C	13546960	KPHSEIXOJZXLJE-UCWKWJRUSA-N	410.686	7.987	30	1	HKEF	
O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1	13761589	FWLOXRGJZILONQ-XHWVFBAXSA-N	421.452	5.705	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[S@@](=O)c1c(C)cccc1C	44323177	PSONLPHECXMDSJ-NDEPHWFRSA-N	406.720	8.673	30	1	HKEF	
CC(=O)O[C@@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)O[C@H]1C	66102177	HUSCYMQVYZXUMG-VXWZWFMZSA-N	420.530	5.393	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(CCCCCCC(C)(C)O)CCC[C@@H]23)C[C@@H](O)C[C@@H]1O	95920986	FJGYNKGWOKETAA-AXVRRUDCSA-N	416.646	5.993	30	1	HKEF	in-vitro
N#Cc1cccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c12	586998022	GTPAEJJXEHKNGH-UHFFFAOYSA-N	404.267	5.443	30	1	HKEF	
N#CC[C@@]1(c2ccc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587378881	WSHAQCBVNTVIBZ-CTNGQTDRSA-N	413.857	5.414	30	1	HKEF	
COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625362	GNXGXIJJTSBQCS-UHFFFAOYSA-N	412.289	5.531	30	1	HKEF	
CC(C)(C)C(=O)C[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963199667	CNWVIQGBAURJJF-REWPJTCUSA-N	414.471	5.572	30	1	HKEF	
N#Cc1cccc2c(O[C@H]3CC[C@H](NC(=O)c4ccc(F)c(Cl)c4)CC3)ccnc12	1772621658	JUJUXYMWBSDELG-QAQDUYKDSA-N	423.875	5.019	30	1	HKEF	
COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)c1	1772626257	FJGKYDZWLUNAIC-QUMQEAAQSA-N	423.512	6.003	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356345726	ZDKITBVZRSMXSV-VPGQHQQASA-N	412.614	6.438	30	1	HKEF	
CCCCCCC=CCCCCCCCc1cc(OC)cc(OC)c1C(=O)OC	2356578226	JVGXSRJTDPCVGO-UHFFFAOYSA-N	404.591	6.900	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356602675	IKLFFDNEMXEQRX-ZZLUBVOTSA-N	424.713	7.945	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@]2(C)C1=CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@@H]1O	2356819581	FCZWYZOCKSBJKA-HBUXILFSSA-N	416.602	5.454	30	1	HKEF	
O=C1CCCC=C1[C@H](CCc1ccccc1)OC(=O)c1ccc(Br)cc1	3965597	REDRSNYMDWYJDJ-NRFANRHFSA-N	413.311	5.287	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(OC)cc1OC	36349565	UZWCZFXAXOVWRU-VAWYXSNFSA-N	417.634	7.680	30	1	HKEF	
CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O	36425351	AVOJMEPPTDIWFH-CJAUYULYSA-N	416.558	5.119	30	1	HKEF	biogenic
COc1cc(-c2cc(OCC3(CC#N)CC3)c3cccnc3c2)cc(OC)c1OC	146216469	YGWRPWPXNCWSTF-UHFFFAOYSA-N	404.466	5.000	30	1	HKEF	
Fc1c(F)c(F)c(/C=C\c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c(F)c1F	587135186	UZQREZQSBIAEOT-UPHRSURJSA-N	412.667	6.101	30	1	HKEF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](C(C)(C)S)CC[C@H]3C)c1	587366032	QMUMZJDZPHSTQK-DNVCBOLYSA-N	417.574	7.346	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587772475	NZEKMFMZPHLHTQ-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
N#Cc1c(SCC(=O)c2cccs2)nsc1SCC(=O)c1cccs1	958070327	QTULXAMAFKBTDM-UHFFFAOYSA-N	422.603	5.088	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963198414	UUVONNMKTZHMGM-KKVCJECGSA-N	405.545	5.911	30	1	HKEF	
CCOC(=O)C[C@]1(CC2CCC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963207446	QPFYJNGYFVRNKC-AOYPEHQESA-N	402.538	5.148	30	1	HKEF	
C=C1CC[C@H](OC(=O)C(C)=CC)C(C)(C)[C@@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	2356413615	GMBBGFBVKLTENF-QPPBQGQZSA-N	406.522	5.425	30	1	HKEF	
CC(C)[C@H](C)C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356478454	FMFAICDKESPFNH-HOBQTBAZSA-N	414.674	6.814	30	1	HKEF	
CCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@@H]12	2356721486	GFTJDZSXIJIXDB-LSQMVHIFSA-N	408.623	7.209	30	1	HKEF	
CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356761592	QCHAAVBXLBQKTJ-RGCQVIBCSA-N	424.669	7.332	30	1	HKEF	
CC(C)=CCc1cc(C(O)=CC(=O)c2cc3c(cc2O)OC(C)(C)C=C3)ccc1O	2356782739	KEPOAXFVMYKOPY-UHFFFAOYSA-N	406.478	5.573	30	1	HKEF	
C/C=C/[C@](C#N)(/C=C/c1ccccc1)O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C	1864387	MJIPRGAFEPJHRL-QJWSZGCQSA-N	408.438	5.755	30	1	HKEF	
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3nc[nH]c3c2)c(Cl)c1Cl	40918994	ZFRABYUITWRORY-UHFFFAOYSA-N	418.280	5.036	30	1	HKEF	
CCN(CC)[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C	71340762	ISGDVTZATRZPBB-OCDQVXHZSA-N	417.549	5.703	30	1	HKEF	
CCCCCCCCCCCCCCCSC1=CC(=O)c2ccccc2C1=O	95586263	NYHVFZOXHOVUDK-UHFFFAOYSA-N	400.628	7.774	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCC	111349159	FKIBKZOPCSLBMO-PMERELPUSA-N	422.826	11.805	30	1	HKEF	
C=C(C)CCC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@]32C)C1	238733872	ZKNBSPFMKPUSLA-XXAVWSCOSA-N	410.730	9.508	30	1	HKEF	
C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@H]3OC(=O)/C(C)=C/C	238750805	ARPPVIBASXIMRQ-WVCZESSGSA-N	400.559	5.528	30	1	HKEF	
C[C@H]1C[C@@H]2O[C@@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]42C)N3C1	255287060	ZHQLRICLESKKLJ-DZKZUQQGSA-N	409.614	5.200	30	1	HKEF	
C[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	299847592	FEXMHMRSMKNKLG-WYZKVEFCSA-N	414.505	6.012	30	1	HKEF	
C[C@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130546	VBVBTUAFJSYOTK-SCSAIBSYSA-N	415.700	5.311	30	1	HKEF	
COC(=O)c1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2c(F)c1Nc1ccccc1	587189178	YZIGWMOXDJBGLD-AWEZNQCLSA-N	414.440	5.526	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1S	587891887	RGQVXYFBKWNBAQ-UHFFFAOYSA-N	418.267	5.011	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1OCc1cc(C(=O)O)ccc1OC	587902305	CFSOQCBNIGTMOV-UHFFFAOYSA-N	422.864	5.034	30	1	HKEF	
N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3Cl)C(=O)O4)c2c1	1857589099	NLVMMLBZTBEFCB-SBUREZEXSA-N	420.900	5.147	30	1	HKEF	
Clc1ccc2c(NCCCCCCN=C3C4CC5CC(C4)CC3C5)ccnc2c1	1857643474	NDQPVIQHGLVETP-UHFFFAOYSA-N	410.005	6.758	30	1	HKEF	
C=C[C@@H]1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356506945	SDRRVWQKNUZPIX-PYKSCFOVSA-N	400.559	5.081	30	1	HKEF	
N#Cc1ccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1	28366296	FESKLKADSVWBBY-UHFFFAOYSA-N	409.577	5.288	30	1	HKEF	
CCOc1ccc(-c2csc([C@H](C#N)CNc3ccc4oc(=O)ccc4c3)n2)cc1	43022608	ROUUEDGRLIPWAW-QGZVFWFLSA-N	417.490	5.034	30	1	HKEF	
C#CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1	82230166	ISBXWFKSXUQRHL-JOCHJYFZSA-N	403.522	5.512	30	1	HKEF	
COc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)c3[nH]c4ccc(C#N)cc4c3C[C@]21C	95574794	FBSKXCQHYDGNTD-RBJSKKJNSA-N	412.577	6.526	30	1	HKEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(COC2CCCCC2)[C@@]13C(=O)O	101342893	HTRPCIRAWLKKNR-ACXBYKOSSA-N	414.586	5.260	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195104544	MFINEIJGUPALCZ-QJJBCJIQSA-N	408.658	6.111	30	1	HKEF	
C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3CC[C@]12C)CC7	587215585	QRLASVPGXZEMQU-WDCRVAGLSA-N	423.600	6.641	30	1	HKEF	
N#CC[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343540	CMXQILQYOVOVGT-ZCYQVOJMSA-N	412.420	5.181	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)c1cccc(Br)c1)CC2=O	587457466	HXESWFYANBANJD-LAUBAEHRSA-N	414.299	5.138	30	1	HKEF	
O=C1C[C@]2(CCCc3nc(C#Cc4ccccc4)ccc32)Oc2c1ccc1c2CCCC1	587522909	FIVQVZZBWWGHNG-LJAQVGFWSA-N	419.524	5.557	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1c([N+](=O)[O-])ccc(O)c1F	587625410	CKJZAPXQSAADQT-UHFFFAOYSA-N	422.256	5.934	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1	587906412	DYQIQXOCIMJPNT-UHFFFAOYSA-N	421.283	6.119	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CC(F)(F)C2(Cl)Cl)cc1	587914943	JJLRPCDGDJNYHO-INIZCTEOSA-N	401.667	6.045	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(F)c(C)c2[nH]1	587962960	LWPMJCJVIALZQU-HHZLVXLISA-N	424.604	6.947	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(CC)NCCc2c(OC)ccc(Cl)c21	963269667	LLJDWRCXCAKSTJ-VWLOTQADSA-N	408.070	7.801	30	1	HKEF	
CC(C)=CC(=O)CC(C)=C1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C	2356312597	HNAKWPCXCRYJMN-QZJINYJCSA-N	412.614	5.523	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356461639	OEOLDTQRMYBAKN-MTQMJBMOSA-N	414.630	5.459	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356602673	IKLFFDNEMXEQRX-OQLUDSHASA-N	424.713	7.945	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356754006	XXYMPEHYYCTTBA-GNYATRFFSA-N	416.690	6.846	30	1	HKEF	
C=C(c1ccc([S@](=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1	13909770	OLZRBZLJTKELRL-SSEXGKCCSA-N	423.622	5.920	30	1	HKEF	
C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1	36348882	FBIBUVNBGIWSET-INIZCTEOSA-N	406.449	5.120	30	1	HKEF	
Cc1ccc(S/C(=C/c2cnc3ccccc3c2)C(=O)c2ccc(Cl)cc2)cc1	64552915	IMPNPXVQZRNXJO-BUVRLJJBSA-N	415.945	7.213	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@@H]1[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	84466400	HUUQWXSFHOENTK-YNTKUFNASA-N	403.353	6.044	30	1	HKEF	
C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1	95576894	LORXIJMHWYBXHQ-KBKYJPHKSA-N	413.827	5.614	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(C=O)ccc3O)c2O)O1	95589330	QAPVRJDACKNXKJ-GYAHLDOBSA-N	418.489	5.717	30	1	HKEF	
C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC	96932792	UYFKDWVRCGUXNW-UHFFFAOYSA-N	403.697	5.212	30	1	HKEF	
COC(=O)CCC[C@H]1C[C@@H]1[C@@H](C)/C=C/C=C(/C)CCC[C@@H](C)CC#CBr	169622006	QKSQHUJBUPFKLU-NQXQKKQCSA-N	423.435	6.657	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	238749575	XQVFLLMCNGKXSM-KKSFZXQISA-N	424.493	5.535	30	1	HKEF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1	587241726	HTBOAVABEAVDMI-UHFFFAOYSA-N	411.303	5.239	30	1	HKEF	
CCCCCCCCCCCCC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587488702	KRFCXSSGARAQGJ-SANMLTNESA-N	402.619	7.770	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587817257	AYKGUUKMPGHKBU-GSHUGGBRSA-N	412.431	7.330	30	1	HKEF	
C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C1CCCC1	2356475932	VXRPJKGIDFYDRR-TVTHIQJLSA-N	412.658	6.666	30	1	HKEF	
CC(=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O)CC[C@@]1(C)CCC=C(C)[C@@H]1C	2356562617	YBVKKXUZRPNHQO-RXFWQSSRSA-N	413.602	5.969	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)C	2356563320	XPIDVBXWDCTCDE-QVBBAFTESA-N	402.575	5.306	30	1	HKEF	
C=C[C@]1(C)CC[C@H](C(C)=CCCC(C)C)[C@H]1C=C(C)CCC[C@H](C)CCCC(C)C	2356569369	LNFAKRZKBWNLDS-LOIHPRHOSA-N	414.762	10.166	30	1	HKEF	
CC(C)CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C	5822627	JMXOLUGCTHVZRO-JZUBURGWSA-N	414.630	5.760	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCC	43379672	VOOVQMDKNDAOJU-RRPNLBNLSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)O)cc1	43676461	FVLKECILNZIVTM-UHFFFAOYSA-N	403.607	7.237	30	1	HKEF	
CCCCCCCNCc1c(O)ccc2c(CNCCCCCCC)c(O)ccc12	49605640	JBIVOFIPRIXXFI-UHFFFAOYSA-N	414.634	6.371	30	1	HKEF	
CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)OCC)cc21	72105398	DWSPIBRQLOFBAG-SFHVURJKSA-N	413.989	7.475	30	1	HKEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)=C(O)C1	87672120	FRIHUKVJZWPJBL-LJQANCHMSA-N	400.902	5.660	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2O)CC[C@@](C)(CCCC(C)C)O3)cc1	95587803	DILIQMRPUDHWTP-ASTURHQUSA-N	408.538	6.207	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1	104084732	LCWCQAHHUFDNEC-NTWOPRQGSA-N	413.564	5.883	30	1	HKEF	
C#CCN(c1cc2ccccc2cn1)c1nc(-c2ccc(OC)c(OC)c2)cs1	145296438	CYUVQKVJYCNDPR-UHFFFAOYSA-N	401.491	5.147	30	1	HKEF	
CCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	299869668	VBRMCRAECYNZCE-AREMUKBSSA-N	413.561	6.327	30	1	HKEF	
N#Cc1sccc1COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587531455	KJPGRYQOKAWAAF-QHCPKHFHSA-N	415.514	5.784	30	1	HKEF	
CCCCCCCCCCCCCc1cc2c(O)nc(O)nc2nc1-c1ccccc1	587560837	HJQYAFHAOPGCIH-UHFFFAOYSA-N	421.585	6.957	30	1	HKEF	
Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F	587892187	BATKSAJMVFJTES-UHFFFAOYSA-N	414.254	5.225	30	1	HKEF	
CC(C)(C)N1/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC[C@]1(O)C(F)(F)F	653870678	FBWGXZXEWVOCAQ-DOQYOOLYSA-N	420.806	5.445	30	1	HKEF	
N#Cc1cccc(C[C@H]2CCC[C@]3(C2)c2ccsc2CCN3Cc2ccco2)c1	962705019	FCSVYUYORGWAIK-NLFFAJNJSA-N	402.563	5.899	30	1	HKEF	
CC1=C(C/C=C(\C)CC/C=C(\C)Cc2cccc(C)c2C)C(=O)c2ccccc2C1=O	1772642875	MVZIPSQUXNFBBA-OKZVYFILSA-N	412.573	7.305	30	1	HKEF	
Cc1cc(-c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)c(F)c2)ccc1C#N	1857555188	GSERSXZFDWZDRH-UHFFFAOYSA-N	421.435	5.870	30	1	HKEF	
C=CCn1cc([C@@H](c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1	1857599271	QPKHNVKVKJZQJG-HSZRJFAPSA-N	408.332	6.482	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(=C)CC[C@@H]21	2356638892	VTVMRXMYDVQASV-BMJBQGFASA-N	410.598	7.158	30	1	HKEF	
N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl	13802112	AAGZGAWWUCIKSD-KRWDZBQOSA-N	403.353	5.364	30	1	HKEF	
COc1ccc(CCN(C)[C@H](C)Cc2ccccc2C#Cc2ccccc2)cc1OC	27713691	MEIPFPAOJCLCEZ-JOCHJYFZSA-N	413.561	5.209	30	1	HKEF	
CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)C1CCCCC1)C=CC2=O	28566806	ITGJWKXNNIBRAN-SIBILXBISA-N	414.542	5.002	30	1	HKEF	
CCCCCCCCC/C=C1/C[C@@](CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O	34800437	CNIXVXXLFHNKNC-GLISRPLSSA-N	424.622	5.593	30	1	HKEF	
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100881095	POYSCMLGQBFZGD-KPRFPMHTSA-N	416.602	5.508	30	1	HKEF	
CCCCCCCC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1	118920060	HVVJNCKRHAIERU-NOCVFQRISA-N	402.663	7.080	30	1	HKEF	
C=C(C)/C=C/C[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CCC(CO)=CC1	299807963	CZECWCCJJGKHQY-KNGWHRILSA-N	400.559	5.209	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2nn(-c3ccccc3)cc2C=O)c1	587904900	CDXGSSGAYXMPMH-UHFFFAOYSA-N	412.876	5.414	30	1	HKEF	
Cc1cc([C@]2(CC#N)NCCc3c(Cl)cc(Cl)cc32)c(C)n1CC(F)(F)F	963101322	AGTBLZXDADFKCT-SFHVURJKSA-N	416.274	5.277	30	1	HKEF	
CCCCCCCCC[C@]1(CC2OCCO2)NCCc2c(Cl)cc(Cl)cc21	963103821	GTLGGZOPKAHEKL-JOCHJYFZSA-N	414.417	6.238	30	1	HKEF	
CC(C)(O)C#Cc1ccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963190955	GGMJCNSAWQFVTN-SXOMAYOGSA-N	406.529	5.021	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1cccc([N+](=O)[O-])c1)C1CC1	963191540	PARPMFLQFQDBJM-IZZNHLLZSA-N	409.489	5.371	30	1	HKEF	
N#Cc1ccc2[nH]c(-c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)cc2c1	1857535664	BIAGFKPGZKDONZ-INIZCTEOSA-N	407.399	5.243	30	1	HKEF	
CCCCCCCCn1cc(CN2CCO[C@]3(CCCO3)C2)c2ccc(OC)cc21	1857631961	DXWVDTISLYLBHE-RUZDIDTESA-N	414.590	5.349	30	1	HKEF	
Cc1cnc(-c2ccc(C#N)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O	1911573287	MUPHBMQCCIHZGE-GOSISDBHSA-N	417.509	5.048	30	1	HKEF	
CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)[C@@H](O)C(C(C)=O)=CC[C@H]12	2356401139	UMVZFBCJEYISPX-YSAUNXFXSA-N	402.619	5.293	30	1	HKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356760242	RCFOMLRYMGHTOF-WTSLEWJLSA-N	400.559	5.081	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](OCCC#N)CC[C@@]43C)[C@H]1CC/C2=N\OCCC#N	5887398	AGLFPKUPDNYHTN-OCEJXSFISA-N	409.574	5.534	30	1	HKEF	
CC(=O)CCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	28007505	LNSWILOGIZECFQ-XAYXJRQQSA-N	404.598	6.098	30	1	HKEF	
COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1F	45354008	UHJSSUXTJTXMLD-XDHOZWIPSA-N	422.452	5.284	30	1	HKEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	104007950	RMDAQSXNOZKWPQ-SRIJWZPRSA-N	405.947	5.445	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238733789	BJWJSOYJPSJWKC-AKMJNONISA-N	400.559	5.528	30	1	HKEF	biogenic
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C#Cc1cccc(F)c1	299836458	NGURNONTYLZACB-XMLICAENSA-N	420.568	5.686	30	1	HKEF	
CCCCCCCCNC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1	473088027	NJQNKJIRUZZYSM-UHFFFAOYSA-N	405.586	5.444	30	1	HKEF	
COc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(C(F)(F)F)c1	587095535	JLFQHNCWQQAQPQ-UHFFFAOYSA-N	411.252	5.306	30	1	HKEF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc(C#N)cc(Cl)c2[nH]1	587122784	YBIXMMZKVQNARW-UHFFFAOYSA-N	402.763	5.510	30	1	HKEF	
COC(=O)c1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c(F)c1Nc1ccccc1	587187656	IOAHJLQJHJIRJZ-UHFFFAOYSA-N	400.413	5.079	30	1	HKEF	
Cc1cc(Br)cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c12	587229761	CONPEWAQPSEUMW-UHFFFAOYSA-N	418.298	5.180	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587821655	WXKJKEPHJIDUQQ-ABSDTBQOSA-N	412.431	7.330	30	1	HKEF	
Cc1ccc(C(F)(F)F)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891403	CIUAOSFENISZIM-UHFFFAOYSA-N	414.254	5.225	30	1	HKEF	
CCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N(C)C)N(C)C)n3)s2)cc1	653838512	JVTADDSVCZHGNJ-UHFFFAOYSA-N	422.602	5.029	30	1	HKEF	
N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1	1857585541	RYDSKRYREUSUNC-UHFFFAOYSA-N	407.408	5.562	30	1	HKEF	
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC[C@]34C)[C@H]12	2356287663	NEJZXMULGPWWNN-BYFNOGOSSA-N	424.713	8.233	30	1	HKEF	
CC(=CCC1=CC(=O)C(C)=C(C)C1=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	2356427414	ZPVFWTSVFVOTQH-YADHBBJMSA-N	414.674	8.177	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356759900	IGASNOHRARMJJN-ZEZQGNGESA-N	423.649	5.798	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(C(=O)OC)c(O)c(OC)c1O	2356798329	PEALHNTTZWPAQZ-IWFYKTFHSA-N	402.531	5.234	30	1	HKEF	
CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(F)ccc2S1(=O)=O	59888604	GRHBHZZFPXTTBH-IBGZPJMESA-N	413.555	5.267	30	3	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12	4097430	FCKJYANJHNLEEP-BQFCHDCESA-N	416.646	5.705	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCC[C@H]1C[N+](C)(C)CCO[P@](C)(=O)O1	14285761	CKDKKQUAOZZVAI-FIPFOOKPSA-N	418.623	7.173	30	1	HKEF	
CC(C)Oc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N	28902944	AAZPJOPTMNOCRC-UHFFFAOYSA-N	417.723	7.035	30	1	HKEF	
C=C[C@H](C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@@H]3[C@H]1C5	40656312	NYUYVIKMHKPBCR-ORKDANNASA-N	412.533	5.183	30	1	HKEF	
CCCCCC[C@@H](C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	45284972	GZQCTONQLYWDCY-MRXNPFEDSA-N	400.515	5.444	30	1	HKEF	
C[C@H]1C[C@H](N/C(=N\O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC(C)(C)C1	72101403	ZTYJZKLPWMWPMV-LPHOPBHVSA-N	423.557	5.528	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@@H](C)C[C@H]4[C@]3(C)CC[C@@]21C	238736231	WSTYNZDAOAEEKG-HHYCTBLASA-N	420.593	6.422	30	1	HKEF	
CCCCCCCCCCN1C=C/C(=C/C=C2\C(C)=Nc3ccccc32)c2ccccc21	367722002	BECCUXRGRXYOOJ-GAHATOAQSA-N	424.632	8.734	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc(-c4ccccc4Cl)nc4ccccc34)nc2c1	587060542	HYEIRBIXCDIOSM-UHFFFAOYSA-N	415.283	6.624	30	1	HKEF	
CCCCC/C=C/C/C=C\CCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279250	PUQHPMJDQHQLTD-KQHSAVHASA-N	405.582	8.301	30	1	HKEF	
C=C[C@@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CCC23OCCO3)C1	2356321675	KOBCGCROWPFVMN-SDCPISMQSA-N	402.575	5.260	30	1	HKEF	
CCCCC=CCCCCCCCCCC1=C(O)C(=O)C(C)=C(OC(C)=O)C1=O	2356383876	BOVJTTALUCKCDD-UHFFFAOYSA-N	404.547	6.045	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1C(C)=CCC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	2356482520	OGKHUFGVOZHFCN-ZKLQLPHCSA-N	400.691	8.089	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCCC(C)(C)OC)[C@@H](C)C1=O	2356504038	CLKKJHWIJFQRRW-KCZVDYSFSA-N	422.606	5.345	30	1	HKEF	
CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O	2356835260	KQCMLQJXSIBOTE-LJQANCHMSA-N	400.559	5.847	30	1	HKEF	
CC(C)(C)OC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21	13470154	FSAYOXINKIQNEK-RCCKNPSSSA-N	416.521	5.283	30	1	HKEF	
O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	13644507	FNXMFQXYWREPFS-LZWSPWQCSA-N	411.288	6.534	30	1	HKEF	
C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1	38479869	RBBZLSVNHVBMRU-UHFFFAOYSA-N	409.873	5.788	30	1	HKEF	
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cccnc34)ccc2Cl)c1	40828479	YHKPRNMRRSYRRC-UHFFFAOYSA-N	411.248	5.508	30	1	HKEF	
CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)c3c(c2O1)C=CC(C)(C)O3	59773459	OYKNIXGSTSXINU-JXMROGBWSA-N	404.462	5.362	30	1	HKEF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccccc2)cc1	71416600	OVEGULJNZHMPEG-JDHQLRNLSA-N	400.474	5.779	30	1	HKEF	
Cc1n([C@@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(O)cc1	96915324	OPUANJDEGXKKEB-KRWDZBQOSA-O	411.481	5.181	30	1	HKEF	
Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc4ccccc4c3)cc2)cc1	96922617	PIJXYMXHBWEFEG-YZSQISJMSA-N	411.530	6.261	30	1	HKEF	
N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)OC3=C(C(=O)OC4(CCCCC4)C3)[C@@H]2O1	102875433	NVCUSCOVYUDNLG-QPPBQGQZSA-N	419.502	5.021	30	1	HKEF	
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC	103992772	BZDGRTFNTKLQNB-QAHCAUCSSA-N	413.514	5.101	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccccc1OCCCC	103993715	AQLVRTAGGVUYGL-QHCPKHFHSA-N	423.553	6.039	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118922827	GHGKPLPBPGYSOO-LTPXOBQUSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3	238751128	ZZCFLOJAMNYAGH-GEHASONGSA-N	414.586	5.616	30	1	HKEF	
C=C(C)[C@@H]1CCC2=Cc3nc4ccc(O)c5c4c(c3[C@@H](C)[C@]2(C)C1)-c1ccccc1C5=O	586989593	CFNBVTLVZNLKBU-MVJQZIEYSA-N	421.540	7.035	30	1	HKEF	
C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2ccc(C#N)cc2[nH]1	587055428	QOFVZFRWTSUKPM-CYBMUJFWSA-N	424.287	6.674	30	1	HKEF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(C2CC2)n1	587229966	NNLXUQDIXAQEMT-UHFFFAOYSA-N	423.904	5.052	30	1	HKEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1	587340158	UJMDCUDDCGAKKC-ILBGXUMGSA-N	401.437	5.316	30	1	HKEF	
N#Cc1c(-c2c(Cl)cccc2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625128	CNHDKPHSYBCXJE-UHFFFAOYSA-N	423.143	7.051	30	1	HKEF	
N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625349	BKMJJXNRDSYOCR-UHFFFAOYSA-N	406.688	6.537	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)c1OC	1857630411	MMIKDEWTCUAIBC-DISAMGIASA-N	413.311	5.686	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O	2356432151	QUEVERLBIJSVRP-KZTDQWPFSA-N	404.547	5.099	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H]5OC[C@]4(C[C@@H]5O)[C@H]3CC[C@@]21C)C(C)C	2356503558	LYWSEDLCASLVDW-LVSAPHKCSA-N	410.642	6.320	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12	2356651799	CMMUMPUVMQKMLU-AOOOHARESA-N	410.730	9.054	30	1	HKEF	
Clc1ccc(CO/N=C2/c3ccc(Cl)cc3OC[C@@H]2n2ccnc2)c(Cl)c1	35001173	CPPNZBGVDYTSEA-AOVJEQHFSA-N	422.699	5.398	30	1	HKEF	
CC(=O)c1cccc(-c2cc(-c3cn(CC#N)nc3-c3cc(C)cc(O)c3)ccn2)c1	45319630	ARIHHRDULSOAAS-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
CCC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC)[C@@H]2c1ccc(C(C)(C)C)cc1	95577046	PFFYWZYGIPXODD-SBUREZEXSA-N	409.570	5.541	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccccn2)/C1=C(/O)OC(C)C	104076308	AZCBIKPSEYPHPK-HYBSPTKLSA-N	402.494	5.235	30	1	HKEF	
C=C[C@H](C)[C@@H]1C[C@@H](CCCCCOCc2ccc(OC)cc2)O[P@@](=O)(OC)O1	169356178	ISOZFUOBNQPUFC-JDLNFYCGSA-N	412.463	5.523	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)[C@@H](OC(=O)C=C(C)C)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3	238757694	DUZGUACOKZYMFB-QLWVPMSBSA-N	400.559	5.528	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586984938	JTZIUZACMVBRMJ-GOSISDBHSA-N	415.722	5.036	30	1	HKEF	
Cc1ccc(-c2nc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c(C)s2)cc1	587013393	NWWLJRYNPJTJMJ-UHFFFAOYSA-N	409.312	5.604	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)nc2c1	587015952	ZZRGBNMVEHHBPP-UHFFFAOYSA-N	405.697	6.185	30	1	HKEF	
Fc1cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c(F)c1F	587091368	JBXNIWJEPUUTPZ-UHFFFAOYSA-N	415.215	5.002	30	1	HKEF	
C#CCOc1c(CC=C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587526948	VFACYRZUTVSCKF-XMMPIXPASA-N	416.517	5.411	30	1	HKEF	
C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587548858	YESANHPLGUYXAM-REWPJTCUSA-N	408.837	5.313	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C#Cc1ccccc1)c1ccccc1	587604803	YTZMPQDMBNKPGZ-LSYYVWMOSA-N	418.448	5.301	30	1	HKEF	
N#Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587621791	JAUVUULFUWTMMG-UHFFFAOYSA-N	406.070	5.652	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587791472	JUYSDDDXMONHNF-ZUOKHONESA-N	420.322	5.175	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356564068	SPMYJZJNYRWSFW-FTJHIESOSA-N	422.697	8.319	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820617	CMQUSRGUOMCHOZ-XCFYOIDPSA-N	412.702	7.945	30	1	HKEF	
O=C(CCCCCC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12)NO	43015764	ZALBCDKLQFUZNN-UHFFFAOYSA-N	411.452	5.515	30	1	HKEF	
CC(C)Cn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1Cl	45228944	XHWQBZHXNGEUPR-UHFFFAOYSA-N	413.890	5.186	30	1	HKEF	
O=C(Nc1ccc(Br)cc1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68575599	ISNMKPMGDSIBAN-UHFFFAOYSA-N	418.053	5.061	30	1	HKEF	biogenic
CN(C)C[C@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)ccc2C1	72114393	YNCROYLESYGTGO-FQEVSTJZSA-N	409.533	5.144	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2cc3c(c4c2OC(C)(C)CC4)OC(C)(C)CC3)cc1	95591442	NCFQUBUNIAGYPJ-DHZHZOJOSA-N	406.522	5.799	30	1	HKEF	
C=C(C)[C@H](C)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	238763556	NHOGFBJEVGZZMY-CQSZACIVSA-N	424.493	5.335	30	1	HKEF	
COC(=O)c1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2c(F)c1Nc1ccccc1	587189179	YZIGWMOXDJBGLD-CQSZACIVSA-N	414.440	5.526	30	1	HKEF	
COc1ccccc1Nc1ccccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587241564	WHSXPGYBVWFKFC-UHFFFAOYSA-N	408.383	5.873	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc(F)cc1)C1CCCCC1	963195071	OLFSUSQFEVSQHH-URLMMPGGSA-N	424.563	6.773	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356308534	AJPPBYXIXOLGAV-HXTLJAFGSA-N	414.630	5.891	30	1	HKEF	
C=C(CCC(C)=CCCC(=CCCC(C)=CCOC(C)=O)COC(C)=O)C(C)C	2356310751	IIHDYYOVSUFQSB-UHFFFAOYSA-N	404.591	6.484	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1CCc1ccoc1	2356570419	IAXVXZLOCDEEHV-SXNDVHNNSA-N	400.559	5.471	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@@]13C	2356620297	MHVQURVXZWOWCF-ZSSVDMADSA-N	424.625	6.121	30	1	HKEF	
CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C	2356630269	IYPOYTOMWGNYHY-ZRQZBSDZSA-N	414.630	5.747	30	1	HKEF	
CC[C@@H](C)C=C(C)C=CC=CC=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O	2356643256	MBPKWWNMUUTTPP-QGZVFWFLSA-N	421.493	5.008	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@]2(C)CO2)C[C@@H](O)C[C@@H]1O	29549273	YKKCSAPIQXPNAX-YVFOVQSUSA-N	414.630	5.723	30	1	HKEF	
C[C@@H]1CC(C)(C)N=C(S)N1CCC/C(O)=N/C(c1ccccc1)c1ccccc1	34858475	LYHFMNXAADKNKU-GOSISDBHSA-N	409.599	5.671	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC[C@H](C)O)C[C@H]1O	43170680	SWWBPPHPGINSED-DKOAIGLASA-N	402.619	5.315	30	1	HKEF	
CC(=O)c1ccc(N/C(=N\O)c2ccc(C)nc2Oc2cccc(C(C)C)c2)cc1	72183506	CWZQSPAZMMMHCD-UHFFFAOYSA-N	403.482	5.756	30	1	HKEF	
O/N=C(\NCc1ccncc1)c1cccnc1Oc1ccc2oc3ccccc3c2c1	72186054	PQEDYPNVCAICGT-UHFFFAOYSA-N	410.433	5.094	30	1	HKEF	
O=C(CCCCCCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1)NO	103208271	XZNICXBFUZCXBQ-UHFFFAOYSA-N	418.331	5.535	30	1	HKEF	
CCN(CCCCC/C=N/c1cc(O)c2ccccc2c1O)Cc1ccccc1OC	169725937	JZYHWZHQIZWTRL-JVWAILMASA-N	420.553	6.044	30	1	HKEF	
CC(C)CC[C@]1(O)OC[C@@]23CC[C@@H]4[C@H](CCC5=CC(=O)C=C[C@]54C)[C@H]2CC[C@H]3[C@H]1C	255287056	ZHPAKFYPMMYZNI-CDGNQSFJSA-N	412.614	5.682	30	1	HKEF	
COc1ccc2ccccc2c1C=NN=c1cc(C)[nH]c2cc(C(F)(F)F)ccc12	299810911	VGJADZWVMMDJSF-UHFFFAOYSA-N	409.411	5.592	30	1	HKEF	
CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586981758	DRAGNHHNILHNRS-CYBMUJFWSA-N	417.738	5.618	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587801507	LBZLKDGRZZVFLF-ASSNKEHSSA-N	420.322	5.175	30	1	HKEF	
O=C(C1=C(O)/C(=C/c2ccc(OCCN3CCCCC3)cc2)CCC1)c1ccccc1	653861022	BNZNGMWBSOSQAB-BSYVCWPDSA-N	417.549	5.814	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@H]([C@]5(O)CCCC56CCCC6)CC[C@@]42C=CC(C)=C3C1	2356355001	CIVUQBDOELXVMV-NEAXJXKUSA-N	418.665	7.683	30	1	HKEF	
Cc1ccccc1[C@H](Oc1cc(OCc2c(C)cccc2C)ccc1C#N)C(=O)O	13558034	AUVIGAAEGZUWRS-DEOSSOPVSA-N	401.462	5.267	30	1	HKEF	
C=CCn1c(O)c(/N=N\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21	18156845	RXJYNFGJMZIRBJ-DQSJHHFOSA-N	421.460	5.647	30	1	HKEF	
OCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	28005559	MKDZYICVAKQWFT-WEMUOSSPSA-N	406.614	5.892	30	1	HKEF	
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC3CCCCC3)cc2Cl)s1	28821910	OLPMYYDZKUUWGE-AWEZNQCLSA-N	418.946	5.176	30	1	HKEF	
CCCCCCCSc1ccc(C[C@H](C)NC[C@@H](O)c2cccc(Cl)c2)cc1	49723112	RBNSCXDJSDGRHH-YADARESESA-N	420.062	6.657	30	1	HKEF	
CCCCCCCCOc1ccccc1C(=O)c1c(C)c(CCC(=O)O)n(C)c1C	73224207	PFLAMSZBKICHNR-UHFFFAOYSA-N	413.558	5.629	30	1	HKEF	
C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H](O)/C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O	100782894	JPXAXNVNJAVGLE-ULGOEOORSA-N	412.614	5.733	30	1	HKEF	endogenous,in-man
COc1ccc([C@@H]2CC(=O)C(/C=N/Cc3ccc(Cl)c(Cl)c3)=C(O)C2)cc1	104701011	OXWMSXYSVOQWBV-ZWGXDWAISA-N	404.293	5.532	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	137435253	GSBYEIUAPCFQST-QYQOFFCXSA-N	416.646	5.540	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	253783326	YPVWFQMZTZDAHH-BAWBWBJTSA-N	403.353	6.188	30	1	HKEF	
COc1ccc(Br)c2c1OC1=C(C(=O)CCC1)[C@@H]2c1c[nH]c2ccccc12	299831040	ITOUEXVUKWHALB-LJQANCHMSA-N	424.294	5.470	30	1	HKEF	
C[C@@H](Oc1ccccc1)C(=O)ON=C1CCCCCCCCCCC(=O)OCCC1	472802967	XBINFRKTGGEYAM-HXUWFJFHSA-N	417.546	5.591	30	1	HKEF	
C=CCc1cccc2nc(-c3cc(Br)ccc3OCCCCCC)[nH]c12	586982462	ZKQLLYCQAAYEEM-UHFFFAOYSA-N	413.359	6.680	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)(c1cccc(Cl)c1)CC2=O	587461977	MBUUPXPMOPXPOT-RUZDIDTESA-N	417.892	5.779	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(N3CCCCC3)cc1)CC2=O	587475830	QEWOELICKKFYDV-VWLOTQADSA-N	404.510	5.109	30	1	HKEF	
C[C@@H](C(=O)O)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626758	WYHMVAAWIQBZRY-MRVPVSSYSA-N	419.296	6.200	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(Cl)c2Cl)N1	587697720	TVLLYEOKEYZLAZ-XLFHBGCDSA-N	414.105	5.196	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(C=O)cn2C(=O)OC(C)(C)C	587908712	HFNBHUAFYVBJRB-UHFFFAOYSA-N	409.869	5.299	30	1	HKEF	
C[C@@]12CC[C@H]3[C@@H](C=CC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	1857542156	JFHSFIQPXPMSFO-QGENRFSVSA-N	404.506	5.048	30	1	HKEF	
C=C(C(C)C)[C@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356456699	NMTGDMNIHVGVNP-OIJDUZDVSA-N	414.674	6.526	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2C[C@]23C[C@@]2(C)[C@@H]4C[C@@]45C[C@H]4O[C@@H]6CC[C@H]([C@@H]4C6(C)C)[C@@]5(C)C[C@H]2C[C@H]13	2356708490	RNQWQJKFMSEBOO-PXFLPJBYSA-N	420.681	7.261	30	1	HKEF	
CC[C@H](C1=C(O)O[C@](c2ccccc2)(C2CCCCC2)CC1=O)c1cccc(O)c1	6412033	VTNWGHXPFKYCNY-BKMJKUGQSA-N	406.522	6.121	30	1	HKEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1=O	36472962	GRNJWSWEMSYMHQ-UHFFFAOYSA-N	412.485	5.260	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O	43307994	HZPGOSJHMHNCHF-UHFFFAOYSA-N	406.607	7.731	30	1	HKEF	
C=CCN(CC=C)c1ccc2c(c1)C[C@@](CCN(C)C)(c1ccc(Cl)cc1)OC2=O	53243600	BSOKPRGJBITMRD-VWLOTQADSA-N	424.972	5.079	30	1	HKEF	
COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1	58583986	NOBGZWQVYAVHFJ-AREMUKBSSA-N	424.585	5.084	30	1	HKEF	
CCCCCCCCCCCCC1=C(Br)/C(=C/Br)OC1=O	64415710	NNNYZZORXYLITQ-SQFISAMPSA-N	422.201	6.740	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OC)C1=O	100871566	MIOWTSJZONOMQI-LJQANCHMSA-N	410.551	5.337	30	1	HKEF	
CC(C)=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)/C=C/c1ccc(Cl)cc1	103192976	ZBEXIFISGVNFCV-JXMROGBWSA-N	412.913	6.589	30	1	HKEF	
C/C(=N\N=C\c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	103293866	YEFRDXMXXFKWFY-GTJUSSHHSA-N	419.868	5.134	30	1	HKEF	
C=C([C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)[Si](CC)(CC)CC	195476955	UIDKIDACLVCVDE-PUHDZGQXSA-N	412.690	6.583	30	1	HKEF	
CCCCCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12	587273167	ILYYCGRUZDZJPF-UHFFFAOYSA-N	424.379	6.576	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OCCC	587484599	SRVYDSWGHPCTIL-HSZRJFAPSA-N	424.537	5.967	30	1	HKEF	
CCCCC1CCC([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587731595	INUWUFUVUMGHRE-ZWUVDBRSSA-N	421.398	6.228	30	1	HKEF	
CCCCCCCCCCC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587810399	CLWBJKICYWECDM-VGSWGCGISA-N	412.431	7.259	30	1	HKEF	
Cc1nc(C(C)(C)C)sc1[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963203097	KVXWLIBXTBJVRZ-GJZUVCINSA-N	415.606	6.136	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C	2356508250	SPODLYSXZZULAJ-GGVAOZAQSA-N	416.646	5.779	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356628856	IGBSLGDQPHOZBX-DIPBILQQSA-N	412.614	5.634	30	1	HKEF	
CCCCCCCC[C@@H](c1nc2ccccc2[nH]1)N1CCN=C(c2ccccc2)C1=O	72121518	YDLPCGHYJLKLMC-QHCPKHFHSA-N	416.569	5.686	30	3	HKEF	
C=CCCC/C=C(/C)[C@@H](OCc1ccc(OC)cc1)[C@@H](CC/C=C(\C)C(N)=O)OC	7992413	YWGOIDINQSMEMC-RAUITOEMSA-N	415.574	5.110	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1	71332003	XTXMTBWPTJUGRV-CYBMUJFWSA-N	414.326	5.681	30	1	HKEF	in-vivo
COc1cccc(CN/C(=N\O)c2ccnc(Oc3cc(Cl)ccc3Cl)c2)c1	72183574	UWYTVLKDNDAVLB-UHFFFAOYSA-N	418.280	5.115	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(C#N)cc3)ccc21	96258411	ODUMQQDSVNWLDI-UHFFFAOYSA-N	415.625	7.382	30	1	HKEF	
CCC[C@@]1(Cc2ccc3ccccc3c2)CC(=O)C(Sc2ccccc2C)=C(O)O1	101379650	JYJVIRVPVFNLMZ-AREMUKBSSA-N	418.558	6.738	30	1	HKEF	
CC1=CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	103240701	ACOQUBGHQYPJFN-NZZVAQPWSA-N	413.602	5.659	30	1	HKEF	
CCCC[C@](O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1	103256729	JJAPANZDGHTBJO-SANMLTNESA-N	406.570	5.117	30	1	HKEF	
C[C@]12C=C(CCCc3ccccc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	137895294	RQFRPABALVIVKY-NKILSJRUSA-N	402.578	6.257	30	1	HKEF	
CC(C)[C@H](C)[C@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621264	ZPODYVOEXOEZAC-LTLLQARBSA-N	414.674	6.622	30	1	HKEF	
CC1=CC(=O)C=C[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC=C(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2	238731999	YIMHQYHZZQFOJT-YFSQZJJESA-N	420.549	5.404	30	1	HKEF	
CCCCCCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587443026	SPOMEXYXIMWDNY-FQRUVTKNSA-N	424.537	5.932	30	1	HKEF	
N#Cc1c(-c2ccc(N3CCCC3)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627934	MLWURFHGGDSOKZ-UHFFFAOYSA-N	423.360	6.344	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)c2ccccc2Cl)N1	587697220	NAXGRQJZTAPBGX-KOXAJKMWSA-N	407.714	5.298	30	1	HKEF	
CCCCC#Cc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587818844	KGOFQHXJKDVOFR-NYHFZMIOSA-N	400.335	5.754	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2cccnc2c1OC	587911096	HVZOEVRELHPPPU-UHFFFAOYSA-N	402.675	5.068	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)OCc2ccccc2)c1F	587917011	WWNLXWFYMHJQFM-UHFFFAOYSA-N	409.844	5.636	30	1	HKEF	
CCc1cc2c(cc1-c1ccc(N)nc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653782738	KYSLRURKVAFCOA-UHFFFAOYSA-N	406.489	5.116	30	1	HKEF	
O=C1C=C[C@@]2(C(c3ccc(C(F)(F)F)cc3)=C1)c1c(F)cccc1C[C@@H]1CCCN12	963095828	DIRQUPZEJDGAGS-FDDCHVKYSA-N	413.414	5.283	30	1	HKEF	
CCn1cc(C=C2Oc3c(ccc(O)c3CN3CCCC[C@@H]3C)C2=O)c2ccccc21	1857601959	YTEIWYKHMFUXPU-KRWDZBQOSA-N	416.521	5.357	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356308537	AJPPBYXIXOLGAV-WOPIBNJYSA-N	414.630	5.891	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C	2356433837	WKVRSJMJFGOQJH-JBRSBNLGSA-N	419.609	5.610	30	1	HKEF	
COc1cc(C(=O)C=Cc2ccccc2O)c(O)c(CC=C(C)CCC=C(C)C)c1O	2356606001	YSYFTTIXVZNEHP-UHFFFAOYSA-N	422.521	5.943	30	1	HKEF	
CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356712643	JPNPQGRQWDYFJU-OPBFXXECSA-N	424.713	8.399	30	1	HKEF	
C=CC(C)(C)c1c(O)cc2oc3c(O)c(OC)c(CC=C(C)C)cc3c(=O)c2c1O	13412030	IKHDDMLXCAVEOK-UHFFFAOYSA-N	410.466	5.044	30	1	HKEF	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cnccn2)o1	34803501	GYIOAVPBRYVOPY-KTKRTIGZSA-N	411.590	7.352	30	1	HKEF	
CCCCCCCC[C@@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C	34804657	MIYXVMFFDAWEGG-IEUSDUHPSA-N	424.604	6.869	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)O)CC(C)C	49694755	LFKUQMMYLAEWNN-OAQYLSRUSA-N	411.627	6.042	30	1	HKEF	
O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1	73223307	QESSXZADULOPKE-UUYOSTAYSA-N	424.869	6.096	30	1	HKEF	
O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(O)cc1	95596923	FAFSTOKUBQAMKD-SDNWHVSQSA-N	404.462	5.354	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2OC(C)C)/C1=C(\O)OC(C)C	104071043	IQQUZYGFINOJBA-HSBRJCCXSA-N	411.542	5.870	30	1	HKEF	
CCCc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587338990	QWRJHFOQIXIDIQ-AOYPEHQESA-N	415.464	5.652	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN2C1CCN(C2CCC2)CC1	587908722	HPRXGSZLPWHNQC-UHFFFAOYSA-N	420.984	5.128	30	1	HKEF	
C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccsc1	653664714	NMUFGVINDAIMKX-ZJOUEHCJSA-N	416.428	6.916	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963198416	UUVONNMKTZHMGM-QLCOJLISSA-N	405.545	5.911	30	1	HKEF	
C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772603399	QRHCYCFNSHGKIN-YHQNKAIESA-N	416.653	7.005	30	1	HKEF	
N#Cc1ccc(N2CCc3cc(-c4cnc5ccccc5c4)ccc32)cc1C(F)(F)F	1857550423	SPLRFTGACBODSD-UHFFFAOYSA-N	415.418	6.486	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356420793	NJWNOPZHMZOOOQ-ILJNSZIGSA-N	414.674	6.622	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356647016	XVPOQMASFXVKPP-IQSXHFKZSA-N	412.658	6.590	30	1	HKEF	
Cc1cc2ccc([C@](C)(C#N)Cc3cccc(C=Cc4ccccc4)c3)cc2nc1O	2356742477	XUEYYIWONVBVKB-NDEPHWFRSA-N	404.513	6.443	30	1	HKEF	
CCCCCNC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@@]3(C)CC[C@H]2C)C1=O	2356802798	WLAKCIVVVFGUDO-SAHUUAETSA-N	413.602	5.803	30	1	HKEF	
CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/C(=O)OC)oc1=O	28456089	RDKIMQCUEOSDOO-HWXSIDAUSA-N	416.514	5.224	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC	85831530	PWIHAABDKZGMJA-UHFFFAOYSA-N	408.711	9.137	30	1	HKEF	endogenous,in-man
N#Cc1ccc([C@@H](O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	95594818	GXENTTDWXYWLFX-TWLJRWAQSA-N	415.489	5.371	30	1	HKEF	
Cc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1	143602636	SYOVRGVCHYIWHE-UHFFFAOYSA-N	424.548	5.544	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195310691	IIAYCRIFJDTUDT-JSLVBRCRSA-N	424.701	6.421	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@H](C)C(=O)C[C@@]3(C)CC[C@]12C	238750432	WSTYNZDAOAEEKG-JBVKRXDHSA-N	420.593	6.422	30	1	HKEF	
C=C([C@@H]1C[C@@H](CC)C(C)(C)O1)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H]5O[C@H]5CC[C@]4(C)[C@H]3CC[C@]12C	238753252	GBGGWNUFVGIUCL-PZKIFWOOSA-N	424.669	7.093	30	1	HKEF	
CC(C)=C[C@@H]1C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC2=C(O)C(=O)C1=C(O)C2=O	238768919	KKLNZLFIECUADF-UYSOGGTPSA-N	410.554	6.538	30	1	HKEF	
CCCCCCCN1CC[C@@]2(c3cccc(O)c3)C[C@H]1Cc1[nH]c3ccccc3c12	253635894	UTPVRHPOLWVLOE-ZBLYBZFDSA-N	402.582	6.151	30	1	HKEF	
N#Cc1cc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2cc1C(F)(F)F	587112361	LYDKGBQFOSLRAK-UHFFFAOYSA-N	406.289	5.687	30	1	HKEF	
Cc1ccccc1[C@H](C#N)c1[nH]c2ccc(S(C)(=O)=O)cc2c1Cc1ccccc1	587650163	GIFZWGRRHXWFJZ-QHCPKHFHSA-N	414.530	5.126	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(SC(F)(F)F)c1	587891523	AGQDFAULNWPPQR-UHFFFAOYSA-N	418.267	5.316	30	1	HKEF	
COc1ccc(-c2nc(-c3ccc(C#Cc4cc(Cl)ccc4OC)cc3)no2)cc1	587906698	ORVBKFSKDSHFFK-UHFFFAOYSA-N	416.864	5.474	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1c2cc(OC)c(OC)cc2C[C@H](C)N1C	962645376	ZNECKSPYFBGHHU-XUZZJYLKSA-N	403.651	7.322	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnc([C@@H]2CCCO2)s1	963209828	YATUITGORUFIFK-GIWBLDEGSA-N	401.535	5.207	30	1	HKEF	
Cc1ccc(NC2=Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857543647	CHCQVOGMNLLFKQ-FQEVSTJZSA-N	403.835	5.522	30	1	HKEF	
O=[N+]([O-])c1cccc([C@@H](O)[C@@H]2CCCC/C2=N\Nc2nc(-c3ccccc3)cs2)c1	2178320229	QVWCKFJKSMHDBE-QDMHJRLSSA-N	422.510	5.410	30	1	HKEF	
CCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@H](C)C1=O)OC	2356326419	WWQDIDINXDFXLA-ICSRJNTNSA-N	409.998	5.473	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	2356393103	ACOQUBGHQYPJFN-SAHUUAETSA-N	413.602	5.659	30	1	HKEF	
CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3=C(C)[C@@H](O)C[C@H]12)C(=O)O	2356631982	URTLRCMSNCFBBU-ZLQLSFCESA-N	400.559	5.083	30	1	HKEF	
N#CC(CCCN1CCC(O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1	13674257	LTPMFZAZIBOVMM-UHFFFAOYSA-N	410.561	5.260	30	1	HKEF	
C=C(c1ccc([S@@](=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1	26289017	OLZRBZLJTKELRL-PMERELPUSA-N	423.622	5.920	30	1	HKEF	
Cc1ccccc1-c1cc([C@@H](OCc2ccccc2F)c2cncn2C)ccc1C#N	28337690	RLIIWRZWVOMLOW-AREMUKBSSA-N	411.480	5.713	30	1	HKEF	
C=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OCC(=O)O)c(C)c1	40896724	OLGNBQZBFBUDQJ-UHFFFAOYSA-N	413.322	5.493	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CC[C@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]2C1	59206198	DKOMOBACZVWHBL-XVYPRNJWSA-N	400.647	6.734	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O	102182123	HNRCRTUMPOEQGL-VXPUYCOJSA-N	422.738	10.010	30	1	HKEF	
CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1	103993602	QFJCJORYCUGNMW-KEPZKYLNSA-N	411.542	5.273	30	1	HKEF	
C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC	587597933	SOZSOURHYPBMEO-RCZVLFRGSA-N	418.445	5.059	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cn(Cc2ccccc2)c2ncnc(Cl)c12	587911014	DVUDWJXJIHCWRG-UHFFFAOYSA-N	408.288	5.195	30	1	HKEF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3c2n(CCC#N)c2ccccc32)N1	962962453	VUDRVUOJIPJZTD-MYUZEXMDSA-N	408.549	5.540	30	1	HKEF	
C[C@H](CS(O)(O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857617949	UMBJAQVCKBBFQJ-LLVKDONJSA-N	416.396	5.100	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356380345	BNJAEYBJKIOONR-RYIHONRDSA-N	424.713	7.801	30	1	HKEF	
CC[C@H](C)C=C(C)C(=O)C(C)=C[C@@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356390807	MBMSSRCNIQQQTB-HOTGVXAUSA-N	412.570	6.456	30	1	HKEF	
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=C[C@@H]1O	2356527547	IETDACKCCZBCRX-JPVCEDAISA-N	403.566	5.439	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CC1=C[C@]2(C)CCC[C@]2(C)[C@]2(C=CC(C)(C)O2)O1	2356684724	VTNOKOSQUMVJHM-GMQQYTKMSA-N	422.565	5.909	30	1	HKEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356690239	QEGQIJLALWETNE-ZCQLFPNHSA-N	410.598	5.698	30	1	HKEF	
CC1(C)CC=C(c2ccccc2)c2ccc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc21	34753026	SAFRRNXZVDQBCU-XNTDXEJSSA-N	408.497	6.394	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OCCc1ccc(O)c(O)c1	73197443	HYIZEYFHDOFSNE-MDZDMXLPSA-N	418.618	7.221	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C	104048001	UXHZAKSGCKSDHJ-ZEZKVYLTSA-N	413.583	5.736	30	1	HKEF	
CC(C)=CCc1c(O)cc2c(c1O)C(=O)/C(=C\c1ccc(O)c(O)c1CC=C(C)C)O2	139376443	SFSKUBOZWLSXOU-SRZZPIQSSA-N	422.477	5.143	30	1	HKEF	
CC(C)(C)c1ccc(Cn2cc(C(=O)C3=C(O)C(=O)OC3)c3cc(Cl)ccc32)cc1	169312667	ASGDUHQWRUSRMO-UHFFFAOYSA-N	423.896	5.192	30	1	HKEF	
O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	169321984	BGBUPZQIRHJUKL-ACFHMISVSA-N	403.409	5.609	30	1	HKEF	
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)CC[C@@]2(C)[C@@H]1CCc1ccoc1	238764368	IAXVXZLOCDEEHV-SOKBWVMISA-N	400.559	5.471	30	1	HKEF	
CCCCCCCC(=O)CC[C@H]1[C@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O	261187566	XXUPXHKCPIKWLR-HRESWRCTSA-N	424.622	5.122	30	1	HKEF	in-vitro
Cc1cccc2c1N=C(c1c[nH]c3c(C)cccc13)/C2=N/OCc1cccc(Cl)c1	299867169	XODOCRLGNVNUHL-XLVZBRSZSA-N	413.908	6.493	30	1	HKEF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cc(C#N)cc(Cl)c2[nH]1	586982121	QQISHROBADGHOX-UHFFFAOYSA-N	418.722	5.942	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)n(CCc3ccccc3)c1C)O2	587390035	OYUVCFAZJKWUHH-AREMUKBSSA-N	413.521	5.013	30	1	HKEF	
N#Cc1ncccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587589358	UZNMOEQCNCVRRF-BVAGGSTKSA-N	420.424	5.029	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587591493	COMASLDYPNUGJG-OFVILXPXSA-N	418.445	5.059	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](c2ccccc2)N2CCCC2)cc1	587906285	YCPIHYKZOLBGMK-AREMUKBSSA-N	401.937	5.934	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963190501	FWQUGZMCJXQUMD-XZWHSSHBSA-N	422.616	7.414	30	1	HKEF	
Cc1ccc([C@]2(c3ccccn3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963199669	COYGIHHPRWILBB-LMSSTIIKSA-N	415.540	5.805	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1	2356541587	VPDDQCXWJMAIAY-UHFFFAOYSA-N	404.591	7.136	30	1	HKEF	
C[C@@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)/C(O)=N/Cc1ccccc1	12749285	JASNIWFWULBLPR-UTKZUKDTSA-N	403.551	5.496	30	1	HKEF	
CCCCCC[C@@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	27563135	KIFOOZXIDKFEPQ-NGDIKWFQSA-N	416.602	5.242	30	1	HKEF	
CCCCCCCC/C=C1/C[C@H]([C@H](CO)OC(=O)CCCCCCCC)OC1=O	34800447	WAXUSWRZNQYUAJ-BQDNBEJJSA-N	410.595	5.634	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@@H]1OC[C@@H](COP(=O)(O)O)O1	43504287	JYSJPJHSNZETKQ-XNZYIBKVSA-N	420.527	5.875	30	1	HKEF	
O=c1oc2ccccc2cc1-c1csc(N/N=C\c2c(O)ccc3ccccc23)n1	72114954	DHHCVMVHOAVOBL-MSXFZWOLSA-N	413.458	5.221	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Cl)cc3)c2O)O1	95592213	NBEAPVDWXNRGCV-ZQDAFOGCSA-N	408.925	6.852	30	1	HKEF	
Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cccc(-c4ccccc4C#N)c3)cc2)ccn1	103294204	WOPDMOVBOFAENA-HXUWFJFHSA-N	417.512	6.338	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc(F)c2)/C1=C(\O)OCCOC(C)C	103998075	LZUKQGVIRMHMJD-DVSFFSCISA-N	415.505	5.238	30	1	HKEF	
CC(C)C[C@@H](Nc1ccc(C#N)c2ccccc12)C(=O)N[C@H]1CCCc2ccccc21	206807931	YRSHZHAQTBFHDC-AZGAKELHSA-N	411.549	5.732	30	1	HKEF	
CCCCCCCCOc1cc2[nH]c(-c3ncc(N)cn3)nc2cc1Br	587252902	RZUFKLOMTPEZKS-UHFFFAOYSA-N	418.339	5.104	30	1	HKEF	
N#Cc1ccc2c(C(=O)c3ccc(Br)cc3Br)coc2c1	587278382	GHSPSAOANAJOJZ-UHFFFAOYSA-N	405.045	5.060	30	1	HKEF	
CCCCC1CCC(c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)CC1	587626713	WLSQBIDNKLNJCZ-UHFFFAOYSA-N	416.409	7.541	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(Cc4ccccc4Cl)c3C)c(C#N)c2c1	587641599	NHNAFHFHTWBXGJ-INIZCTEOSA-N	415.968	7.340	30	1	HKEF	
N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1	1857561881	IYYZTRFPNHSBBR-UHFFFAOYSA-N	423.863	6.076	30	1	HKEF	
C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356345383	POUKDTOWHPHYQU-NOJWLMTISA-N	416.646	5.683	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)C=CCO	2356518123	GMQZSQMIENYQEB-WYMJOSIYSA-N	410.598	5.751	30	1	HKEF	
CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]3(O)CCC(=O)O)[C@@H]21	2356531995	DNHCHRGCTVRAFT-XYBOSQSCSA-N	402.575	5.140	30	1	HKEF	
CCCCCCCCCC=CCC=CCC=CCC=CCCC1=C[C@](C)(O)OC1=O	2356565963	RXCSTBWNEQFOHO-HHHXNRCGSA-N	414.630	7.494	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C	2356598017	BVYCAPFVTXXBQK-LIFBHLINSA-N	422.697	8.009	30	1	HKEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356598932	GNGRJSXLQYQGKU-QCYMNHMOSA-N	412.614	5.778	30	1	HKEF	
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23CO[C@]12CCC(C)(C)O2	2356805677	VJPMBWHSBAJXRB-VJUTWCBFSA-N	410.598	5.842	30	1	HKEF	
C=C(C)CCN1[C@H]2CC[C@@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1ccco1)C2	28374894	LFTSWHQJWILPMC-ZRZAMGCNSA-N	404.554	5.424	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O	40164516	JVBPQHSRTHJMLM-BWBCDAELSA-N	416.646	5.705	30	1	HKEF	in-vivo
CCCCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1	43382011	UCAHLYCHDTZQAZ-UHFFFAOYSA-N	422.594	6.335	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	59065486	RSMKYRDCCSNYFM-IXFIGRRCSA-N	412.702	7.801	30	1	HKEF	
N#Cc1cc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c2cc1C#N	586997783	DREUOHZJQKOWOM-VURMDHGXSA-N	415.250	5.499	30	1	HKEF	
C[C@@]12CCC(=O)C=C1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348900	FJLQENWBQFLZJV-ICDZXHCJSA-N	406.453	5.109	30	1	HKEF	
CCCCCCCCCCCC[C@@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526784	SBZRYVHFDBTKQS-QDPGVEIFSA-N	410.642	7.990	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2sc(I)cc2c1	587917509	LNYLWDFYQHCEPF-UHFFFAOYSA-N	424.690	5.568	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1	587956613	GXBOBLAHHXMJHE-UHFFFAOYSA-N	419.407	6.657	30	1	HKEF	
Cc1ccnc2c1CCN[C@]2(c1ccccc1)c1ccc([C@H](C#N)c2cccs2)cc1	963079043	ZVAUZDCMLXOPAU-RPLLCQBOSA-N	421.569	5.545	30	1	HKEF	
CC(C)c1ccc([C@]2(CC#N)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963194525	NIVIWYNKXYTEGY-VSGBNLITSA-N	405.545	6.090	30	1	HKEF	
C=C(C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@H]2CCC(COC(C)=O)=C[C@H]1OC(C)=O	2356333427	RIXLTYIHFJVDGY-KIHHCIJBSA-N	404.547	5.058	30	1	HKEF	
CCCCOC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@@]3(C)CC[C@H]2C)C1=O	2356393907	XGHYSICSWSEAKO-QFCMACPASA-N	400.559	5.840	30	1	HKEF	
CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356440034	KPJHPDBIDIPMHT-GXPAHYEPSA-N	424.669	7.188	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](O)C=CCCCCCCCCCO	2356556433	APNXBSZKFIAFGU-NDEPHWFRSA-N	424.754	8.888	30	1	HKEF	
CC(=CCCc1ccoc1)CCC=C(C)CC[C@@H]1O[C@]1(C)CCC=C(C)C(=O)O	2356661352	YQEFIUHWMIOLQP-UKILVPOCSA-N	400.559	6.634	30	1	HKEF	
COc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1	4265327	ODQGYUFGQOBQKF-UHFFFAOYSA-N	419.488	5.313	30	1	HKEF	
C=CCCCCOc1ccc(-c2coc3cc(OCCCCC=C)ccc3c2=O)cc1	13864259	JBZQRDUSEKWOCB-UHFFFAOYSA-N	418.533	6.930	30	1	HKEF	
CC(C)(C)c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1	28262036	YZNKSVAHCQCAAW-VZVRTFJXSA-N	424.512	5.517	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1OCC	36349587	JHUDGJLJDDGIQV-OUKQBFOZSA-N	415.662	8.370	30	1	HKEF	
CCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC	42965912	HRXXIBRTSXJBHE-UHFFFAOYSA-N	412.723	7.668	30	1	HKEF	
C[C@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	118917035	OIROZVSBVQAEPT-WWKAQHROSA-N	410.598	5.888	30	1	HKEF	
CC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(C)C)[C@H]12	118930177	HEXSDPGADCPCJN-YUXQEBIISA-N	412.702	8.233	30	1	HKEF	
CCCCCCCCC[N+](C)(C)CCO[P@](=O)(O)OCCCCCCCC	299870148	VXQHDOKVVBSMLQ-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
CCc1ccc(-c2nc(-c3nc4cc(C#N)cc(Br)c4[nH]3)cs2)cc1	587015349	MYQDCMKJILVIQH-UHFFFAOYSA-N	409.312	5.550	30	1	HKEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587191944	UWWGCAWIDJFIEZ-SECBINFHSA-N	410.193	5.356	30	1	HKEF	
C=CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587346351	BKHHGCVQBKIOEU-UKILVPOCSA-N	404.437	5.370	30	1	HKEF	
CCCn1c(C)cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587752326	RBQPELRGMKHZAD-LRTDBIEQSA-N	418.354	5.108	30	1	HKEF	
C=CCC(C)(C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587954452	VPAURDAAOLPSLH-UHFFFAOYSA-N	405.395	5.827	30	1	HKEF	
N#CC[C@]1(c2ccccc2OC(F)(F)F)c2ccsc2CCN1Cc1ccco1	962713070	SKIWECABFHOXTN-FQEVSTJZSA-N	418.440	5.455	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12	2356601229	ONLWBSUVTLKLAP-GKWOISIJSA-N	422.697	8.153	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1OC)CC2=O	14813216	VRMRECOMNBQHJO-SSOJOUAXSA-N	422.521	5.904	30	1	HKEF	biogenic
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O	27524429	UHMPCVGLSKFXHR-RNAZDAGTSA-N	416.646	5.705	30	1	HKEF	
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2Cc1cccnc1	28821928	KVMVRGICOLXABJ-UHFFFAOYSA-N	424.529	5.373	30	1	HKEF	
CCCCCCCCCCCCCCCCNCCCNCCCNCCCN	44406242	HMPSUSCDSLGLLC-UHFFFAOYSA-N	412.751	5.366	30	1	HKEF	
CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)cc([C@H](C)CC)c2oc1=O	64548866	JAYOCSDJPJVZFF-XLNAKTSKSA-N	418.489	5.688	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O	85431770	UUFVSGRELDGPGL-QJRAZLAKSA-N	411.583	5.458	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2C)cc1	95575773	JUHZVTUXZRGCJW-XMMPIXPASA-N	415.533	5.439	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	103522986	NORRXNPSICWPMC-FYWRBEMQSA-N	421.924	6.105	30	1	HKEF	
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C	118930144	PDWOMRLKPDZJKU-MWGZRXBQSA-N	414.634	5.169	30	1	HKEF	
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2CCc3ccccc3[C@@]12N1CCCC1	169345517	GEVWLWYZGCUJNI-SVEHJYQDSA-N	405.541	5.734	30	1	HKEF	
N#Cc1ccc(-c2csc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)n2)cc1	587921642	NLVLNHNGNQNEMO-UHFFFAOYSA-N	421.481	5.145	30	1	HKEF	
CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](C2CCCC2)C2=C(CCCC2=O)N1	1857586195	VYVLVKWKYPVYCT-FQEVSTJZSA-N	419.352	5.623	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(O)cc1	1857631817	LSZNMKYPBLRLGC-QHCPKHFHSA-N	420.619	5.699	30	1	HKEF	
CCCCCCCC[C@@H](C=Cc1ccccc1)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1	2356364448	UFQLMQYWBRIBSD-DQEYMECFSA-N	422.613	7.296	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NC[C@H](C)CC)C1=O	2356582591	OQBIQYAAYLIDNT-RUPHHHQSSA-N	413.602	5.659	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)C=C(C)C	2356610729	WDKAHRJFGRACDV-NQULKLJZSA-N	414.586	5.616	30	1	HKEF	
C=C(C)[C@@H]1C=C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12	2356680229	AEIPVOSDIYYPJI-RYIHONRDSA-N	424.713	7.801	30	1	HKEF	
CC(C)=CC[C@@H](O)C(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O	2356798658	STDYOAZZLUGFNC-AREMUKBSSA-N	410.598	6.518	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC=C2[C@]1(C)CC[C@@]13O[C@]21C(=O)C[C@H]1C[C@@H](O)CC[C@@]13C	2356805860	ZYNABBZEOWILAN-JEFBVZKWSA-N	414.630	5.843	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC(=C\c1cccnc1)/C2=N\O	5597067	BROWXOPUZORSLX-IQBHFBCUSA-N	405.542	5.698	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@H](C)NCCc2cccc(Cl)c2)c1	27721826	ZOSJWFZDKOKTHM-FQEVSTJZSA-N	403.953	5.512	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ncccc12	28822637	VNEIXZRPLSFOCH-PYCFMQQDSA-N	401.626	5.870	30	1	HKEF	
CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(C#Cc2ccccc2)cc1-3	28966847	NKKLVLUKQGATIB-UHFFFAOYSA-N	404.513	6.027	30	1	HKEF	
CCCCCCCC/C=C1\C[C@H]([C@H](CO)OC(=O)C[C@@H](C(C)C)C(C)(C)C)OC1=O	34800417	DXONXLDQCDAVKZ-HOVFUACISA-N	424.622	5.591	30	1	HKEF	
CCCCCCCCCCOc1c(OC)cc(C(=O)OCC[N+](C)(C)C)cc1OC	38153574	NGXYZHUTKZUOOO-UHFFFAOYSA-N	424.602	5.086	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@@H](COCC[N+](C)(C)C)OC	43781020	BVLYTVOAHYTDIR-VWLOTQADSA-N	416.711	6.222	30	1	HKEF	
N#Cc1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	95597276	OZSBGRALOHGMHO-BUHFOSPRSA-N	413.473	5.520	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C	257527259	QXDHYSHOINNEAZ-ZVIKMLOESA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)c1c(Cl)cccc1Cl)CC2=O	587461652	RXVCWOGGXNPUDT-QKKBWIMNSA-N	404.293	5.683	30	1	HKEF	
CCCCCCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879612	WNZCHSHKNDKLOK-UHFFFAOYSA-N	418.364	5.663	30	1	HKEF	
Clc1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1	1857561708	NCHDJQGSXTYQEA-RYRGUMINSA-N	403.312	7.463	30	1	HKEF	
CCCCCCCC[C@@H](C=Cc1ccccc1)CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1	2356294818	DZOCJORXGULUCQ-DQEYMECFSA-N	421.605	6.504	30	1	HKEF	
CCCCCCC=CC[C@@H](CCc1ccccc1)CC[C@H](CCN)CCC(=O)O	2356329907	CDRLCYYCAGZCRV-DQEYMECFSA-N	401.635	6.762	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]2CC[C@@]13C	2356620294	MHVQURVXZWOWCF-KUVWVGLISA-N	424.625	6.121	30	1	HKEF	
COc1cccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)c1	73170081	WYMNQJIFCKSFFA-VGOFMYFVSA-N	406.869	5.889	30	1	HKEF	
CCCCCCCCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1	141887243	NDZJAKGYXYEVSK-UHFFFAOYSA-N	415.622	5.939	30	1	HKEF	
C=C1CC[C@@H](O)[C@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	169359619	XJPACCVLRWWBGH-BLBFYEOKSA-N	416.646	5.705	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C1/C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O	253633104	DQENVRIDXFEYAZ-KBZPOGLKSA-N	404.547	5.300	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257560047	UXZUVQIJAAGGNS-ZVQKMHNYSA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
C=CCSC(=S)NCc1cc2c3ccccc3n(C)c2c(-c2ccc(F)cc2)n1	474605825	GGMAEGYFUFIUSF-UHFFFAOYSA-N	421.566	5.826	30	1	HKEF	
O=[N+]([O-])c1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F	587110610	CMSYFXKUTYBINN-UHFFFAOYSA-N	421.272	5.433	30	1	HKEF	
Fc1ccccc1-c1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587152994	JMBADCYJROPJHC-UHFFFAOYSA-N	424.319	7.074	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccccc2C#N)N1	587730570	FWLMQRUDJUAROX-NPMXOYFQSA-N	421.313	5.286	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)cc1Cl	587893013	JWMLBIPMCQQFMS-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
COC(=O)Cc1cc(C#Cc2cc(Cl)ccc2OC)ccc1OCc1ccccc1	587902119	KSIGWAMQNPECRV-UHFFFAOYSA-N	420.892	5.043	30	1	HKEF	
CN(C(=O)OC(C)(C)C)C(C)(C)[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963186010	FKOXRZLNBOOIEF-GOTSBHOMSA-N	419.569	5.496	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ncc(Br)s1	963196629	XPSWWLXNSHVCNC-IEBWSBKVSA-N	410.340	5.118	30	1	HKEF	
C[C@@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356343332	MHAIQEGJDLCDNU-GATMLKPASA-N	416.646	5.539	30	1	HKEF	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N=Cc3cc([N+](=O)[O-])ccc3O)CC[C@H]12	2356870890	JCAPIYBZNRMVCD-JLAKHNBKSA-N	424.585	6.521	30	1	HKEF	
CC[C@H](C)C(=O)C1=C(O)[C@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	13308336	FHYRSQGERVECQU-PMACEKPBSA-N	414.586	6.237	30	1	HKEF	endogenous,in-man
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	40430340	AJIBEBUBGLMKAS-JIGCPDEPSA-N	402.663	6.600	30	1	HKEF	
N#Cc1c(N)nc(SCc2ccc(Cl)c(Cl)c2)c(C#N)c1-c1ccsc1	53295696	WVNIWPJQIRDAOS-UHFFFAOYSA-N	417.346	5.735	30	1	HKEF	
COc1cc(/C=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cc(OC)c1O	53298072	ZZJGEVGFIDIGSQ-QPJQQBGISA-N	409.191	5.181	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O	85603913	FXIRKSMTDSBFCE-YKBIRWAZSA-N	412.570	6.928	30	1	HKEF	endogenous,in-man
COc1ccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1	101974446	HSPLIRJCAUSDPX-SFQUDFHCSA-N	409.268	5.861	30	1	HKEF	
CSCCNC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1	103301048	SFLADFRNFUBXOL-UHFFFAOYSA-N	411.017	5.533	30	1	HKEF	
C/C=C(\C)[C@]1(OC)C[C@H]2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)O1	146696605	KFQCGBJJOYTCQU-SISWDXRISA-N	404.934	5.566	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	238747041	BBHCCPPTUVZQEO-KZSUAHLGSA-N	416.646	5.539	30	1	HKEF	
C=C(C)CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(=O)O)CC[C@H]12	238777432	NSTHOTRASDZKFC-LAXOWTJVSA-N	420.590	5.521	30	1	HKEF	
FC(F)(F)Oc1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12	586910973	UNBJAQZNQKDNJY-IBGZPJMESA-N	410.436	5.111	30	1	HKEF	
N#Cc1cc2nc(COc3ccccc3C3SCCS3)[nH]c2cc1C(F)(F)F	587042030	RLZIELDQQZSMJZ-UHFFFAOYSA-N	421.469	5.511	30	1	HKEF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1	587065960	ASFWNGPBVJRIFM-UHFFFAOYSA-N	400.791	5.873	30	1	HKEF	
CCc1cccc2c([C@]3(CC#N)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12	587588064	JGELOMSRSGXLQI-GJZUVCINSA-N	424.456	5.207	30	1	HKEF	
N#Cc1c(-c2cccc3c2OCCO3)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626873	XUIBYTOGDAIXKU-UHFFFAOYSA-N	412.289	5.515	30	1	HKEF	
C=CCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc21	587733019	NJLJXFDHYMIUGM-XUSGNXJCSA-N	417.297	5.492	30	1	HKEF	
Cc1cc(Cl)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877306	DAHPPFOARIPGFW-UHFFFAOYSA-N	401.120	5.319	30	1	HKEF	
C[C@@]1(c2ccc(C#N)cc2Br)c2ccsc2CCN1Cc1cccnc1	963007832	KAODVYRKHSEHPJ-OAQYLSRUSA-N	424.367	5.099	30	1	HKEF	
C[C@]1(c2c[nH]c3ccc(Cl)cc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963186066	FYYNNCZGOIDSPP-CLJLJLNGSA-N	411.936	6.208	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)[C@H]1CCCCN1	963199916	ZOUHPAZKMCAHJZ-JCYYIGJDSA-N	407.561	5.195	30	1	HKEF	
N#Cc1ccc(-c2csc(-c3ccc(-c4csc(-c5ccccc5)n4)cc3)n2)cc1	1857547492	NYNHQKAZALUTAN-UHFFFAOYSA-N	421.550	7.139	30	1	HKEF	
CCCCCCCCCC(=O)n1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12	1857586983	CROYNLDZXTZRQQ-UHFFFAOYSA-N	413.949	5.906	30	1	HKEF	
Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3)cc2)c1	1911586143	VGOMHSQXBDNJCX-VWLOTQADSA-N	416.521	5.552	30	1	HKEF	
C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356406589	ABTDMVGTVHLKEM-JAFQAJIXSA-N	414.674	6.526	30	1	HKEF	
CC(C)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356518818	DCHUFDLUIZXFQS-XGZDTJBZSA-N	416.646	5.683	30	1	HKEF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12CC[C@](C)(Cl)[C@H](Br)C2	5963942	KKDUTGUFMQDATD-XXUMUBMXSA-N	414.609	5.028	30	1	HKEF	biogenic
N#Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)c2csc3ccc(C(=N)N)cc23)cc1	14950979	XFQIFKVQLRRJBF-NRFANRHFSA-N	424.529	5.022	30	1	HKEF	
O=C(O)CCCC#C/C=C/CCCC/C=C(Br)\C=C/Br	17108610	VDRFUGQYPWWVGI-FRJBALQRSA-N	404.142	5.549	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCCCO[C@H](CC(=O)O)C[N+](C)(C)C	32790517	FYTSXCMSQVVSOE-NFPSEPLVSA-O	412.679	6.590	30	1	HKEF	in-vivo
CC(C)=CCOc1ccc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1	64235561	KYLYSUNJRLXKCJ-JLHYYAGUSA-N	416.605	7.585	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N[C@@H]1C[C@H](C)CC(C)(C)C1	72179975	DZBGRQVAMNKBND-ZWKOTPCHSA-N	411.546	5.601	30	1	HKEF	
COc1ccc(Sc2ccc(NC(=O)Nc3ccccc3Cl)cc2C#N)cc1	95771629	JBFNELHHHJFGPL-UHFFFAOYSA-N	409.898	6.015	30	1	HKEF	
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccsc1	103874771	LHGMGFHGFBTRRV-AZZGVMCLSA-N	403.544	5.162	30	1	HKEF	
N#Cc1ccc2[nH]cc(C(c3ccc([N+](=O)[O-])cc3)c3c[nH]c4ccc(C#N)cc34)c2c1	137976755	DWFBCDHHYVSZKV-UHFFFAOYSA-N	417.428	5.481	30	1	HKEF	
CCCn1cnc2cc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cc(Br)c21	587002528	AYRFHKPQTYTUGK-UHFFFAOYSA-N	414.694	5.277	30	1	HKEF	
FC(F)(F)c1cc(Cl)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1	587120234	DOERLTRIUFFAND-UHFFFAOYSA-N	422.638	5.663	30	1	HKEF	
Fc1ccc2[nH]c(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)c(Cl)c2c1	587175660	XHNPFJUBMZHBNG-UHFFFAOYSA-N	421.703	6.541	30	1	HKEF	
C=C(NC(C)=O)c1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1	587203447	OHNHXPGFFPNTLF-UHFFFAOYSA-N	408.340	5.172	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587729493	CSIPXGFLBZNMSW-GXZWQRSESA-N	401.323	5.224	30	1	HKEF	
C=CCOc1ccc(OCC=C)n1-c1cccc(Cl)c1Oc1ccccc1OC	587942224	WPKPWCWJKVFZDM-UHFFFAOYSA-N	411.885	6.061	30	1	HKEF	
C=C1CCCC(C)(C)[C@]1(O)CCC(C)=CCCC(C)=CCCC1=CC(=O)O[C@H]1O	2356443428	LQWPUSJIVMTIIO-NOZRDPDXSA-N	402.575	5.519	30	1	HKEF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@@H]4[C@H]3CC[C@]21C	2356467791	FLGJKPPXEKYCBY-IRCHXDIHSA-N	408.582	5.947	30	1	HKEF	
C=C[C@H](O)C#CC#C[C@H](C=CCCCCCCC)OC(=O)Cc1c[nH]c2ccccc12	2356497480	PCBVETCLGQWQIE-ZEQRLZLVSA-N	417.549	5.093	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5CC[C@H](CCO)[C@@H]5[C@@]4(C)N3)=CC(C)=C2C1	2356504942	LEWDJBCDFFMSLS-OODYQZFZSA-N	423.685	6.571	30	1	HKEF	
C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	2356508256	SPODLYSXZZULAJ-SUKQKHAPSA-N	416.646	5.779	30	1	HKEF	
CC(C)(C)CC(C)(C)N=C1Nc2ccccc2N[C@@]12C[C@@H]1CCN3C(=O)CC[C@H](C2)[C@H]13	38143056	LEBQQANQBWUNJK-DGYXAIABSA-N	422.617	5.297	30	3	HKEF	
CCCCCCCCCCCCCCCCCCOC[C@H](CCCC)NC(C)=O	43664328	HROLTLKCWHGGBX-SANMLTNESA-N	411.715	7.959	30	1	HKEF	
C/C(=N\OCCCN(C)C)c1ccc(Nc2c3ccccc3nc3occc23)cc1	72108642	NXIKGKJXCGTHBQ-WPWMEQJKSA-N	402.498	5.417	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	90195403	GMRQFYUYWCNGIN-TYBOVWISSA-N	416.646	5.705	30	1	HKEF	
C=CCN(CC=C)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC	95589703	PFOQYXTWXHVEDB-IIXCLMFLSA-N	419.521	5.097	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	95911340	KVMYKLHJBYIOKD-QYYFJRRUSA-N	412.658	6.542	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3c(C)ccc4ccccc34)cc2=O)C(CC)(CC)C1=O	102808320	KDJFKBLRIXVKNP-UHFFFAOYSA-N	402.490	6.088	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1ccc(O)cc1	103898792	MZGBGALSLUYVOE-DVECYGJZSA-N	415.489	5.323	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12	255213551	GRBHNQFQFHLCHO-UGCLFVMXSA-N	424.713	8.233	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O	255261138	QMFIFYLGOHEASU-PFCUPMLVSA-N	416.646	5.635	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257462179	KEAZWUZFBSXOMV-QHXIPMJTSA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
Cc1ccc2c3c(c(CCC=O)c(Cc4ccc(F)cc4)nc13)-c1ccccc1C2=O	586995010	HIBNRLKWKWBLAQ-UHFFFAOYSA-N	409.460	5.616	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2c1	587028699	ZHVYEUYZMPXVNY-MNEFBYGVSA-N	424.957	5.224	30	1	HKEF	
Cc1nc(Cl)c(C#N)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328369	JXMBNGITJCNUJE-NZQKXSOJSA-N	422.843	5.034	30	1	HKEF	
O=C[C@]1(c2ccc3ccccc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350493	DVJLBGKFLORAPE-AOYPEHQESA-N	412.416	5.138	30	1	HKEF	
N#Cc1ccc([C@@]2(c3cccc(Cl)c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499287	IGERJVJGNAJFKF-AREMUKBSSA-N	413.904	5.999	30	1	HKEF	
C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625399	HIHCOOPTTSKPBH-VIFPVBQESA-N	400.297	6.639	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(Cl)c(Cl)c1	587880350	JVYXUSLOMXKAIY-UHFFFAOYSA-N	421.538	5.664	30	1	HKEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(F)(F)F	587893254	XQLVESIGHVHYLI-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
CCCCCCCCCCCC[C@@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962729066	GJUVNJYAUJFNAV-JTHBVZDNSA-N	411.552	6.859	30	1	HKEF	
CCC(C)(C)[C@@]1(c2ccc(C)cc2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963183814	BTJSOBLNXHZNKI-MFMCTBQISA-N	422.616	7.106	30	1	HKEF	
CC1(C)[C@@H]2C[C@@H]1CC(=C\c1ccc(Cl)cc1)/C2=N\NC(=S)Nc1ccccc1	1772651025	SWBQQPRERCJBOO-BOFBCTMKSA-N	409.986	6.132	30	1	HKEF	
COc1cc(OC)c(/C=C/C(=O)/C=C/c2cc3ccccc3nc2Cl)c(OC)c1	1857641670	BMRBJTCKJINMBU-BNFZFUHLSA-N	409.869	5.210	30	1	HKEF	
COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(C)cc3)c2)c(F)c1	1857760455	UYOHAZGVVHJAEG-FWVUHSSSSA-N	418.464	5.679	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC(=O)CC(C)(C)O	2356483484	LJDYLLNFUNWTLY-PYXSCYGOSA-N	414.630	5.913	30	1	HKEF	
N#CCCCCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1	15217523	ZCXSALCDLWQWKP-UHFFFAOYSA-N	414.678	8.695	30	1	HKEF	biogenic
Cl/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(Br)cc1	27618306	RQZXHNZKJQJZGZ-MOSHPQCFSA-N	412.929	6.422	30	1	HKEF	
CCN(CC)[C@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CC1CCCCC1	28951217	YVFYLFQVQFEOSK-RUZDIDTESA-N	409.574	5.069	30	1	HKEF	
CCC(CC)(CC)c1cc(/N=C2\OCC3(CCCCC3)CN2C(=S)SC)on1	40413813	XVMQWFQVWAELNC-PYCFMQQDSA-N	423.648	6.061	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN[C@H]1CCc2cccc(O)c2C1	42923502	MMWNIKUJEAMGJD-SANMLTNESA-N	415.706	8.101	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N1CC[C@@H]2CCCC[C@H]2C1	72184592	AFNVMKHUEFMYPT-UVGMQLADSA-N	409.530	5.309	30	1	HKEF	
O=C1CCCC2=C1[C@@H](c1ccccc1Br)c1c(c3ccccc3oc1=O)O2	103214886	LSQUMFFCJJHHCQ-GOSISDBHSA-N	423.262	5.087	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118923975	BTBRBCIRTOKWDH-XDNFBFKSSA-N	414.718	7.881	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](OC(=O)/C(C)=C\C)[C@@]4(C)C(=O)OC)[C@H]2CC[C@@H]1C3	238751777	SEMFQYKCRSWLHK-WJGWDEHESA-N	414.586	5.616	30	1	HKEF	
Cc1ccc([C@@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1	299863500	PFRNSGMJTJTULL-XMMPIXPASA-N	406.485	5.934	30	1	HKEF	
CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586982666	NZADXNQPTPNODP-OAHLLOKOSA-N	407.315	5.441	30	1	HKEF	
CCCCCCC/C=C/C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355081	PRWRUJUZRNWGFE-PJOJRACHSA-N	410.529	6.956	30	1	HKEF	
Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3	587532654	RKYJMBKMKDYJPX-RUZDIDTESA-N	416.546	5.809	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3c(-c4ccccc4)n(C)c4ccccc34)c(C#N)c2c1	587642243	KEIJJGYRZHWTAC-SFHVURJKSA-N	403.529	7.379	30	1	HKEF	
C#CCOc1ccc(Nc2nc(-c3ccc(C(=O)c4ccccc4)cc3)cs2)nc1	621431419	DXAOBBKJDBJLFD-UHFFFAOYSA-N	411.486	5.192	30	1	HKEF	
COc1ccc2c(c1)[C@](CCCCCC#N)(c1cccc(C#N)c1)N(C(C)C)CC2	962094644	WPAXEOPKMYOYNH-SANMLTNESA-N	401.554	5.551	30	1	HKEF	
C=CCC[C@@]1(CCNC(=O)OC(C)(C)C)NCCc2cc(-c3ccccc3)ccc21	962661199	JEOMWXPAGGNGAJ-SANMLTNESA-N	406.570	5.576	30	1	HKEF	
CC(=O)C1=CN(Cc2cccc(Cl)c2)C=C[C@H]1C[C@H]1Cc2cc(F)ccc2C1=O	1857746174	JHCQBTJLDRVOEU-HKUYNNGSSA-N	409.888	5.343	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356457075	BWMVLQMRYYGFHI-CEILSKMTSA-N	414.630	5.459	30	1	HKEF	
C[C@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356494042	PZPJYOXULJMQBE-TXXMXETKSA-N	412.614	5.968	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCC[C@@H]1CC(=O)C=C(C)O1	2356580336	SQWASCWUQBNPCS-HHHXNRCGSA-N	404.679	8.846	30	1	HKEF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C	2356590260	INGQVDPVKKTMHJ-ZIOVGWATSA-N	400.647	6.569	30	1	HKEF	
CCCCCCCCCC(=O)CC(=Cc1cc(CCC)ncc1C(=O)OC)C(C)=O	2356742433	SLLJMDBREKHLTJ-UHFFFAOYSA-N	415.574	5.893	30	1	HKEF	
C[C@@H]([C@@H]1C[C@@H](C)[C@@H](C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356800190	PUFLTJAOMGFPSC-YTUVFFMOSA-N	424.625	6.134	30	1	HKEF	
CCN(/C(=N\O)c1ccc(C)nc1Oc1ccc2oc3ccccc3c2c1)C(C)C	72183093	LJYAVBCSVAJLAY-RWEWTDSWSA-N	403.482	5.948	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCc3ccccc3[C@H]1N2C	95577760	ANGFZTLLFSDRHV-VWLOTQADSA-N	421.585	5.642	30	1	HKEF	
COc1ccccc1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1	96932581	YEEWOZIJBRVTPU-MRKNTEETSA-N	422.484	6.035	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	118936824	AIPIOTMFPXYEQS-XPTKYNHNSA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C	238747305	HIDTXJNTPPZHEX-MMAXUBKQSA-N	424.713	8.853	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C	257494635	NNEBJNXJUCSQKC-XWEDIQBQSA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1cccc(C)c1	299825704	NCCMKXCYIDDLPY-FDAGSANISA-N	413.646	7.603	30	1	HKEF	
C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625392	HIHCOOPTTSKPBH-SECBINFHSA-N	400.297	6.639	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)nccc2[nH]1	587965434	SUDZXPOMZSNRSR-LSIJGYGBSA-N	407.602	6.203	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(CO)cc2[nH]1	587965763	XAHBCBALBFJYQR-XKEJGBKOSA-N	422.613	5.992	30	1	HKEF	
CCCCCCCCCCCCC[C@@]1(CC)NCCc2c(OC)ccc(Cl)c21	963269656	LLJDWRCXCAKSTJ-RUZDIDTESA-N	408.070	7.801	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)cc1	1857614165	XQEWKCSAGXVVHE-YLNLWMQWSA-N	420.549	6.671	30	1	HKEF	
C=C[C@]1(C)C[C@H](C=C(C)CCC=C(C)C(=O)OC)Oc2oc3cccc(C)c3c(=O)c21	2356505947	VELNRMVWVLBTKY-AFMDSPMNSA-N	422.521	5.542	30	1	HKEF	
C[C@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)/C(O)=N/Cc1ccccc1	12749291	JASNIWFWULBLPR-UWJYYQICSA-N	403.551	5.496	30	1	HKEF	
CCCC(=O)C(=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)CCC	27881529	ORWQIHAGJSQYKQ-OLYBZPDRSA-N	422.653	8.183	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CC/C2=N\O	59082932	JRUNDMAMFQWSCY-BNZQIVHVSA-N	407.554	6.005	30	1	HKEF	
COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Cl)cc3)cc2)cc1	96922622	HNOIEKPCHIWNDA-OEAKJJBVSA-N	411.914	5.461	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	100471161	GMRQFYUYWCNGIN-BIWLSGMBSA-N	416.646	5.705	30	1	HKEF	
N#Cc1ccc(OCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1	103256828	FSVCUJKAKFPLPO-UHFFFAOYSA-N	410.561	5.871	30	1	HKEF	
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	136742799	LCFUUGFUQQAYMY-GLLCUPFFSA-N	410.686	8.009	30	1	HKEF	
CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC1=C[C@](C)(O)OC1=O	140270326	RXCSTBWNEQFOHO-BLAALUDESA-N	414.630	7.494	30	1	HKEF	
C=C[C@@H]1CN(CCCCCCC)CC[C@H]1CCN(C)c1ccnc2ccc(OC)cc12	140820029	INXYGYDFRWCCMF-DHIUTWEWSA-N	423.645	6.164	30	1	HKEF	
C=C[C@@](C)(/C=C/[C@@H](C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C)CC/C=C(\C)CCC=C(C)C	238748174	HPSGBNNXGWVMDS-RMAXJCPWSA-N	424.757	10.253	30	1	HKEF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC(=O)C2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	299805798	DXYFRJNQUITWCN-WGHOMEMDSA-N	416.646	5.827	30	1	HKEF	
C#CCC1(c2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)CCCCC1	586877596	GEERDNSSBSDACI-UHFFFAOYSA-N	405.473	5.457	30	1	HKEF	
N#Cc1cc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2cc1C(F)(F)F	587018141	XENXIRBDJJMJOX-UHFFFAOYSA-N	405.792	5.292	30	1	HKEF	
Fc1cc(Cl)cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587112025	UWJRRBABIRCECB-UHFFFAOYSA-N	410.720	6.178	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1sccc1-n1c(C)ccc1C)CC2=O	587496613	YPZGUAVQHGGIGS-XMMPIXPASA-N	420.534	5.588	30	1	HKEF	
N#CC[C@@]1(c2ccc(OC(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587507178	OPTLYJRQMONYCU-NRFANRHFSA-N	401.384	5.238	30	1	HKEF	
CCCCCCCCCCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587810398	CLWBJKICYWECDM-VGOFRKELSA-N	412.431	7.259	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1S	587892249	CNRAEWZFNRRXEO-UHFFFAOYSA-N	418.267	5.011	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)c1	587902310	QKGXAVBXVZPJCN-UHFFFAOYSA-N	400.497	5.273	30	1	HKEF	
CC(=CC(=O)CC(C)C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C	2356443712	VZSIZUFIBLOATL-XWNNEUKISA-N	414.630	5.459	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C	2356620296	MHVQURVXZWOWCF-MYQYYWQASA-N	424.625	6.121	30	1	HKEF	
Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCCc2ccccc2)cc1	13601058	QLRUDVGUKJOCFW-PCLIKHOPSA-N	400.329	5.464	30	1	HKEF	
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccc(N=[N+]=[N-])cc2)CC1	28003832	PTFDOGZAZXFSFT-UHFFFAOYSA-N	421.545	5.095	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@@](C)(CCC=C(C)C)O3)cc1	34629756	PGVCUGNEGHSLPL-ASTURHQUSA-N	404.506	6.208	30	1	HKEF	
CCCCCCCCC[P@](=O)(OCC)OCc1cccc(Oc2ccccc2)c1	43860564	GCLXEWNXWRZDME-LJAQVGFWSA-N	418.514	7.976	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[P@@](=O)(O)OCc1ccccc1	44182125	JMCCRUBSKWXVAM-UHFFFAOYSA-N	424.606	8.650	30	1	HKEF	
COc1cccc(/C=C/C(=O)c2sc(Nc3ccc(Cl)c(Cl)c3)nc2C)c1	64503752	QLGUMTDMSGIJBL-RMKNXTFCSA-N	419.333	6.407	30	1	HKEF	
COCOc1ccc(/C=C2\CCC3=CC4(CC[C@@]3(C)C2=O)SCCS4)cc1	71329560	QWNYRRBESFAVFE-RYEVTAHJSA-N	402.581	5.318	30	1	HKEF	
CCCCCCCNCc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)cc1	84668790	CCVBKKBCQJLWFK-SLSDLSHTSA-N	410.552	6.851	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H]1O[C@H]1CCCCCCCC	86046492	MVKMNJAUWSPNPL-URLMMPGGSA-N	422.782	10.546	30	1	HKEF	
C=C1[C@@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCNC2CC2)C[C@H]1O	89469945	FLEHQRTTWKDNGI-LVJAXLISSA-N	413.646	5.296	30	1	HKEF	
CCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169370418	DXPFPAOVLUSNDZ-LCXUMUOTSA-N	402.575	5.118	30	1	HKEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C	204875584	CLPAGOMKILLEAG-CCVWCNBXSA-N	400.559	5.226	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)CC	257446274	IMWBKGMKWXIXEQ-HNNBINAASA-N	410.686	7.721	30	1	HKEF	endogenous,in-man
Fc1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc(N2CCCC2)n1	587177683	UBWAPJUUZZCONR-UHFFFAOYSA-N	418.316	5.402	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356262	PRWRUJUZRNWGFE-PJZDUFJRSA-N	410.529	6.956	30	1	HKEF	
CCCCCCCCCCC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587811729	GTBZLRJZLIPISU-JTSKRJEESA-N	412.431	7.259	30	1	HKEF	
CCCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894636	SJXVALZDZYOQJU-UHFFFAOYSA-N	420.311	5.216	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCc2ccccc2)c(F)c1	587916655	QPDNVTKREHEOQW-UHFFFAOYSA-N	409.844	5.636	30	1	HKEF	
CC1=C(C/C=C(\C)CC/C=C(\C)Cc2cc(C)cc(C)c2)C(=O)c2ccccc2C1=O	1772652516	VGYMJUNTUGIYHM-ILPSFSICSA-N	412.573	7.305	30	1	HKEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)C1	2356438913	XNASBJNLSIWJAM-FWSBPEJGSA-N	422.609	6.199	30	1	HKEF	
CCCCCCC[C@@H]1C[C@H]1CCC(=O)OC=CC=C(Br)COC(C)=O	2356490426	IGWLQLNRNKKQCR-QZTJIDSGSA-N	415.368	5.662	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O	2356540866	BGZLDYWPLZVXDX-SFHVURJKSA-N	408.494	5.496	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)C(=O)CC[C@@]34C)[C@H]12	2356611530	ZZTAMWAQHJYRNV-NHAUOIKDSA-N	422.697	8.153	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)O)C(C)C	2356645231	JHPMFVKZPIBTMK-GVNHOWARSA-N	424.625	6.604	30	1	HKEF	
CC#CC#Cc1ccc(C#CCCOC(=O)c2ccc(N=Nc3ccccc3)cc2)s1	2356689516	LSEHKZNXQJIZAR-UHFFFAOYSA-N	422.509	6.137	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CC[C@]1(C)C(=O)C(C)=C(O)C(C(=O)O)=C1C	2356690530	BAJLPQKQXYOBIY-VWLOTQADSA-N	400.559	6.618	30	1	HKEF	
CCC/C(C#Cc1ccc(N(C)C)cc1)=C1/c2ccccc2C(=O)N1c1ccccc1	61969087	DMKGOZCXOMRSAJ-HPNDGRJYSA-N	406.529	5.976	30	3	HKEF	
N#Cc1c(-c2ccccc2)c(NCCc2ccccc2Cl)n2c(Cl)cccc12	36185185	SPDRLGJUNNQCLB-UHFFFAOYSA-N	406.316	6.439	30	1	HKEF	
C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=Cc2c(OC(C)=O)c(OC)cc(OC)c2O1	38559439	KWPUCJVPYXFYJR-YSTXUQMKSA-N	414.542	5.956	30	1	HKEF	biogenic
C=C1CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C	69482364	YTEACZLCAYGMIB-BVWJFVRUSA-N	424.757	9.444	30	1	HKEF	biogenic,in-vitro
C=C(c1cccc(OC)c1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1	71329828	SPSJDFGNORLEBO-UHSQPCAPSA-N	400.606	8.323	30	1	HKEF	
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1C(=O)NCCCCCCN	72283484	FZRPRRCXGGAZEW-HSZRJFAPSA-N	423.686	5.314	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC(C)(C)[C@H]1CC=C(C)CC1	216869453	QXHIQIMLNIHEFH-SANMLTNESA-N	420.722	9.316	30	1	HKEF	
N#Cc1cc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2cc1C(F)(F)F	587078256	MQSWCJBHXCGFOL-QUJCMNEKSA-N	414.818	5.933	30	1	HKEF	
C=CCOc1ccc(Br)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587501723	JRPAOHOSTGEKFX-OAQYLSRUSA-N	413.311	5.599	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Oc2ccccc2)c1	587882265	RUIUVDSXLSXNDQ-UHFFFAOYSA-N	410.300	5.496	30	1	HKEF	
CCCOc1ccc([C@@]2(CC)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963199352	YBOSIFKMJPBUDH-NSOVKSMOSA-N	410.561	6.252	30	1	HKEF	
Cc1cc(C#N)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1	1857559635	SNUOEWFQHOGTJH-UHFFFAOYSA-N	410.517	5.910	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1OC	1857770782	CENRKQBOZYVLLE-JTCWOHKRSA-N	403.305	6.231	30	1	HKEF	
CC1(C)O[C@@]23CC[C@]4(C)C(=CC[C@H]5Cc6c([nH]c7ccccc67)[C@]54C)C2=CC(=O)[C@H]1O3	2356324522	JLENOOOPKJFMMJ-CXUFFPCNSA-N	415.533	5.128	30	1	HKEF	
CC(C)=C[C@@H]1C(=O)C(C)=C[C@H]1CC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1	2356516143	NDNRSEWGNFSFQF-RWCIVJTCSA-N	408.582	6.629	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(C)C	2356559124	YDFUIKXPQJHZDQ-JZQQPFIGSA-N	412.702	7.945	30	1	HKEF	
C[C@@H]1C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=CC5=CC=C4[C@@]3(C)CC[C@]2(C)CC1=O	2356667593	XLSRVRBFPQIONB-YJUHONPTSA-N	406.566	6.032	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3O)cc(O)c2O1	2356739356	TWPVTOUKFXVBKI-RUZDIDTESA-N	406.478	5.610	30	1	HKEF	
CC(C)[C@H](C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	28701982	USROYZUBSQTDNW-HIXWQLQUSA-N	405.325	5.333	30	1	HKEF	
CCCCCCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)NCCO	38146469	VSXMETRRPGNXGU-CVLOBQTISA-N	403.651	6.801	30	1	HKEF	
Cc1ccccc1OCC(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1	59052056	OHTXPRWOKBEBDV-NJNXFGOHSA-N	417.546	5.511	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@]1(OC)Cc2cc(O)cc(O)c2C(=O)O1	86039623	HGGBRXRWDXPEEI-VWLOTQADSA-N	420.590	6.635	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC	86050742	QUCVGGHWXJIKGK-UHFFFAOYSA-N	422.738	9.527	30	1	HKEF	endogenous,in-man
CCCCCC/C=C\CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	139499928	XUZVCGMBHIPIFK-RHVSLNNASA-N	403.563	5.371	30	1	HKEF	
CC(C)CCOCC[C@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329981	OJIDHJLYRQQCMJ-PAKKNJALSA-N	416.602	5.364	30	1	HKEF	
C[Si](C)(C)C1=C2C(=O)c3ccccc3C(=O)C2=C([Si](C)(C)C)[C@@H]2CCCC[C@H]12	195453256	FTVYVUNRZJVDLC-HDICACEKSA-N	408.690	6.234	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(CCN3c4ccccc4Sc4ccccc43)nc2c1	587041573	YOEWSELDPYLNTH-UHFFFAOYSA-N	402.910	5.933	30	1	HKEF	
C[C@H](C#N)c1cccc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1	587188512	RVUXCKBQJFTSRU-SECBINFHSA-N	405.093	5.382	30	1	HKEF	
N#Cc1ccccc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568271	BGCAVPAFJRGERU-SHQCIBLASA-N	419.436	5.169	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1cc(-c2c(OC)ccc3ccccc23)no1	587899802	JFGBCFDRNLFLLL-UHFFFAOYSA-N	403.865	5.760	30	1	HKEF	
C=CCOc1ccc([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1	962964281	ZWLSAMRIWGVBCJ-JOCHJYFZSA-N	417.471	5.185	30	1	HKEF	
CC(C)c1cccc2c1OCC[C@@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1	963190339	MSZODZLAJDIGHF-IXCJQBJRSA-N	408.545	5.959	30	1	HKEF	
CCCCCCCCCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O	1857555925	SESBXYIBKZJXQZ-UHFFFAOYSA-N	409.594	5.656	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC2=CC[C@H](C3=CC(=O)OC3)O[C@@H]2O)CCC[C@H]1C	2356306264	IWSBUGLBMZTQNJ-FHTJMNSISA-N	400.559	5.393	30	1	HKEF	
CCCCCCC[C@H](C)CCCCCCCCCCCCC=CCCCC(=O)O	2356312479	BFPXJMXZAJDSOK-SANMLTNESA-N	408.711	9.475	30	1	HKEF	
COc1oc2cccc(C)c2c(=O)c1[C@@H]1OC(C(=O)CC(C)C)=C(C)[C@@H]2CC[C@@H](C)[C@@H]21	2356435977	WBPWUISPBMHPLX-PMOSKHIMSA-N	424.537	5.733	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356572081	OIROZVSBVQAEPT-SOCASNSFSA-N	410.598	5.888	30	1	HKEF	
O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(F)cc1Cl	145653916	SMHCVHCLAYAMKY-UHFFFAOYSA-N	415.692	5.044	30	3	HKEF	
CCCCCCCC/C=C1/C[C@@H]([C@H](CO)OC(=O)CCCCCCCC)OC1=O	34800448	WAXUSWRZNQYUAJ-BURFVFRZSA-N	410.595	5.634	30	1	HKEF	
C=C[C@@](C)(O)C[C@@H](/C=C(\C)C[C@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O	35455453	FRODFPSMCRXVNY-AZQYBOCHSA-N	406.563	5.206	30	1	HKEF	
O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(I)s1	103223359	PCWPKNMFDSWSQU-RMKNXTFCSA-N	423.319	5.239	30	1	HKEF	
C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118924781	RLQDOQMQCAYWQZ-XJZYBRFWSA-N	418.662	5.330	30	1	HKEF	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2SCc1ccccc1	253688161	PIFNKFZPXSBBRA-NABGERDDSA-N	406.591	5.775	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)C1=CC[C@@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	255206340	DKSHBTRJYGOZLX-NXXUENQKSA-N	410.686	7.865	30	1	HKEF	
C=CCc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587359833	ZYVSDBQCQYAHLL-ILBGXUMGSA-N	404.437	5.240	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1sc1ccccc12	587899088	RUQXBEUBJQIVSZ-UHFFFAOYSA-N	424.352	6.072	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1	587965595	NSJNPICUSGAKFF-CMDGGOBGSA-N	409.205	5.549	30	1	HKEF	
C=C1CCCC[C@@]23N(C(=O)OCc4ccccc4)CC[C@@]12c1c(C)cc(C)cc1N3C	1772581524	LSPPCLVHYGJPBS-RRPNLBNLSA-N	416.565	5.860	30	1	HKEF	
O=C1C(CCN2CCCN(c3ccc(Cl)cc3)CC2)=Cc2cc(Cl)ccc21	1857601645	ZPZUHCZXEFEFGB-UHFFFAOYSA-N	401.337	5.176	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccccc1	2356350272	YZOUMZQWOCDVEK-ZEQRLZLVSA-N	410.602	6.826	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@](C)(O)C(=O)C[C@@]3(C)CC[C@]12C	2356552186	HUGSDBQSSIZJPG-FKTHHXAZSA-N	422.565	5.147	30	1	HKEF	
CCC=CCCCCCCCCCCCCCCCC=CCCCCCCCC	2356787934	BTNDQQJQYVCSNQ-UHFFFAOYSA-N	404.767	11.111	30	1	HKEF	
C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c([C@@H]2C=C(C)CC[C@@H]2C(C)C)c1	14658185	YOVASQUIMPDASA-ILBGXUMGSA-N	402.578	7.318	30	1	HKEF	biogenic
CC(=O)C1=C(C(C)=O)[C@H](C(C)=O)C=C2O[C@H]3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@H]3C=C21	40719122	BHHFPYMJMBRAOG-VQOZHOLRSA-N	424.581	5.522	30	1	HKEF	
CCC[C@@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1	43121334	SPSACPMSSOTZPR-FQEVSTJZSA-N	414.340	5.542	30	1	HKEF	
O/N=C(/c1cccnc1Oc1cc(Cl)ccc1Cl)N1CC[C@H]2CCCC[C@H]2C1	72182886	SZJZPVFJPLSHMA-TXQFNFPISA-N	420.340	5.829	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C	95913634	KPHSEIXOJZXLJE-CDKIJXHFSA-N	410.686	7.987	30	1	HKEF	
Cc1ccccc1/N=C1/N=N[C@]2(CCCCCCCCCCC(=O)NCCC2)S1	103213996	RTKYFTVCUAUDJB-KJHJVXMBSA-N	414.619	6.689	30	1	HKEF	
C[C@H](C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	238753512	CLJMBUJDDWPCLN-FIGKPWBLSA-N	410.598	6.214	30	1	HKEF	
CC(=O)/C(C)=C/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C[C@H](O)CC(=O)O	255224015	KTAMMGIWIFDREV-NRJOTUGDSA-N	420.549	5.753	30	1	HKEF	
O=C(/C=C/c1ccc(CN2CCCCC2)c(O)c1)c1ccc(Br)cc1	473093463	UHFSYRSQCUXWIK-VZUCSPMQSA-N	400.316	5.037	30	1	HKEF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587071506	LBSFADXXMNXPAM-XPCDNKFQSA-N	416.739	6.761	30	1	HKEF	
COc1ccc([C@]2(CCCCCC#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1	962617113	ASWPNXDGOVXEJI-AFMDSPMNSA-N	422.569	5.306	30	1	HKEF	
COc1cc(-c2nnc3[nH]c(-c4ccccc4)c(C#N)c(C4CC4)c2-3)ccc1Cl	1772646372	BXPQGUJZXGETOK-UHFFFAOYSA-N	400.869	5.655	30	1	HKEF	
N#Cc1c(-c2ccccc2)[nH]c2nnc(-c3cccc(Cl)c3)c-2c1C1CC(F)(F)C1	1772650183	XCIPELTVZBPBSP-UHFFFAOYSA-N	420.850	6.281	30	1	HKEF	
CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(C#N)c2)C2=C(CC(C)(C)CC2=O)N1	1857649369	DUHMGVCDFXYYIE-QHCPKHFHSA-N	418.537	5.038	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]1(C)C(=O)C(CC=C(C)C)=C2O[C@H](C)CC(O)=C2C1=O	2356361057	UCPJRAZQSDHPEC-BCHFMIIMSA-N	412.570	6.459	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@H]4[C@H]5C(=CC[C@@H]3[C@@H]12)[C@@H](OC)O[C@@]5(OC)C[C@H]4C	2356618549	YYCGJHMXNRCONF-COQBGDQISA-N	414.630	6.349	30	1	HKEF	
CC=C(C)[C@]1(OC)C[C@@H]2C3=COC(C=C[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)O1	2356690777	KFQCGBJJOYTCQU-YYYIJYKQSA-N	404.934	5.566	30	1	HKEF	
C=C1CC[C@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	40466876	XJPACCVLRWWBGH-AMJFASLOSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	49694671	LHBSCHLREFKFDN-UHFFFAOYSA-N	400.515	5.588	30	1	HKEF	
CCCCCCCCn1c2ccccc2c2ccc(OC[C@H](O)C(F)(F)F)cc21	72111357	RBFVOYOTNMDCIM-QFIPXVFZSA-N	407.476	6.457	30	1	HKEF	
S=C(Nc1ccccc1)Nc1ccccc1/N=C/c1ccc(Br)cc1	72181252	UEILQNRJTGFSFG-HYARGMPZSA-N	410.340	6.009	30	1	HKEF	
Fc1ccc(/C=N/[C@H]2Oc3ccccc3C[C@@H]2c2noc(-c3ccc(F)cc3)n2)cc1	103190035	AEGBMIZLLCDHND-OOMYRODLSA-N	417.415	5.179	30	1	HKEF	
COc1ccccc1Nc1ccccc1-c1nc2cc(C#N)cc(Br)c2[nH]1	587240908	KNBBLPCPKYTJTQ-UHFFFAOYSA-N	419.282	5.616	30	1	HKEF	
N#Cc1c(-c2cccc(Br)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587621551	XIPXXMNJOVHDSX-UHFFFAOYSA-N	416.076	5.108	30	1	HKEF	
CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587630080	QOGYTXHDARJZTG-UHFFFAOYSA-N	421.715	6.479	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(F)cc1Cl	587893884	ISPPQQYHCNADAO-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(F)cnc2[nH]1	587964545	BYYUHOCUBKCYJQ-RBTYNNGKSA-N	411.565	6.034	30	1	HKEF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCc3ccccc3)cc1OC2(C)C	1857651162	DDDWBLNFJLSGSY-IOPZTJAQSA-N	419.565	6.377	30	1	HKEF	
O=C(/C=C\Nc1ccc(Br)cc1)c1c(-c2ccccc2)nc2ccccn12	1857651688	HLXRIXOYVIWPHH-YPKPFQOOSA-N	418.294	5.572	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C	2356345728	ZDKITBVZRSMXSV-ZZYWFUFESA-N	412.614	6.438	30	1	HKEF	
C=C(C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356406592	ABTDMVGTVHLKEM-WYIZAALGSA-N	414.674	6.526	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@H](OC)C(C)=CC(C)=CC[C@H](C)N=C)OC)OC)OC	2356618500	WPQAECFNCNCTGZ-LSDVVMKASA-N	409.611	5.165	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(O)[C@@H]3CC[C@@]12C)C(C)C	2356796753	NMVQMQPYIXUDDH-LRIVNMGRSA-N	400.647	6.280	30	1	HKEF	
C=C(C)CCC[C@]1(C)CCC[C@]2(C)C1=CC[C@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@H]1O	2356819583	FCZWYZOCKSBJKA-XHQCDZNWSA-N	416.602	5.454	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccs1	19955098	XIDHBZXJOFYKNE-IJTFOQMSSA-N	409.507	5.132	30	1	HKEF	
CCOP(=O)(OCC)C(C[C@H](C#N)c1cccs1)P(=O)(OCC)OCC	27520522	LIYPNSMHVSJBLD-CQSZACIVSA-N	423.408	5.604	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@H](OC(=O)/C(C)=C/C)C3	28537824	FYVXMHJKDSXVAE-OONKASOESA-N	400.559	5.528	30	1	HKEF	
Cc1ccc(S(=O)(=O)/C(=C/c2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1	64553369	CNHIVGHPVFKKJT-HZHRSRAPSA-N	424.949	5.963	30	1	HKEF	
C[C@H](C[S@](=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1	95577009	KVAXLCBQYOBHNF-OEQDABNBSA-N	413.542	6.207	30	1	HKEF	
O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccc(F)cc1	95588595	JETGLDDSPDHKEJ-SANMLTNESA-N	411.456	5.182	30	1	HKEF	
CCN1C2=CC=C(Cl)C[C@@H]2C(=O)C2=C1C[C@H](c1ccc(C(F)(F)F)cc1)CC2=O	101474009	HRYLXMPQJRQJAL-BBRMVZONSA-N	421.846	5.337	30	1	HKEF	
O=C1C[C@](CCc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1	101478716	RTSWJHRJNZRTNN-AREMUKBSSA-N	416.542	6.165	30	1	HKEF	
COc1cc2c(c(OC)c1C)C(=O)/C(=C/c1ccc(OCc3ccccc3)cc1)O2	103192837	RZHLYKBMATYUAT-XKZIYDEJSA-N	402.446	5.207	30	1	HKEF	
CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118937309	XWHBTBBUPBKDBB-NCDHDZFLSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCC[C@@H](O)/C=C\CCCCCCCCCO	219348847	APNXBSZKFIAFGU-ZONYYVJBSA-N	424.754	8.888	30	1	HKEF	
C[C@@]12CCC(=O)C(Sc3ccc(N)cc3)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253682315	HIKKUMIMNQGLJW-UXSJRDHYSA-N	409.595	5.790	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261499411	YWGOKHMOJTZGBN-OGBHNXDZSA-N	418.662	5.618	30	1	HKEF	endogenous,in-man
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	299811364	NHQLMOHADVCXBU-BAWBWBJTSA-N	403.353	6.188	30	1	HKEF	
CCCCCCCCCCCCn1c(=N)n(Cc2ccc(C)cc2)c2ccccc21	377443577	OJEWSNOKYNOXCG-UHFFFAOYSA-N	405.630	7.200	30	1	HKEF	
C=CC[C@@](C)(N)c1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1	587257721	KLGPNKCRPIVWKU-HXUWFJFHSA-N	408.384	5.815	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(Br)c(Cl)c(F)c1Cl	587914549	CJRKKCLGXKREDC-UHFFFAOYSA-N	423.496	5.539	30	1	HKEF	
N#Cc1cccc(C[C@@H]2CCC[C@]3(C2)c2ccsc2CCN3Cc2ccco2)c1	962705016	FCSVYUYORGWAIK-CPJSRVTESA-N	402.563	5.899	30	1	HKEF	
Cc1c(C(=O)/C=C/c2cccs2)sc2[nH]c(=S)n(-c3ccccc3)c(=O)c12	1857569756	ULRCIMQKZHDHPC-MDZDMXLPSA-N	410.545	5.376	30	1	HKEF	
C=CCc1ccc(OCCCCCCCCCCCCCCCCCC)c(OC)c1	1857635108	ZMSKGUOVRGMZRG-UHFFFAOYSA-N	416.690	9.064	30	1	HKEF	
O=[N+]([O-])c1cccc([C@@H](O)[C@H]2CCCC/C2=N\Nc2nc(-c3ccccc3)cs2)c1	2178320225	QVWCKFJKSMHDBE-BFVIXCDESA-N	422.510	5.410	30	1	HKEF	
C=C(C)N[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C	2356778011	JYZUCLRCZMISGF-PQILKFKVSA-N	424.717	6.643	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356786677	SHVHRNDHUVXXIF-YPCDYVTLSA-N	423.649	5.798	30	1	HKEF	
CCCCCCCCCCCC=CCCC(Br)=CCCCC(=O)O	2356813458	CHDNELKYCOHVFT-UHFFFAOYSA-N	401.429	7.777	30	1	HKEF	
CCCCCCCC[C@H](c1nc2ccccc2[nH]1)N1CCN=C(c2ccccc2)C1=O	72121519	YDLPCGHYJLKLMC-HSZRJFAPSA-N	416.569	5.686	30	3	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1	5766037	RUVGAOXZLPFVKY-WNUYLXMCSA-N	404.594	7.163	30	1	HKEF	biogenic,in-vitro
CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@@H](C(C)(C)O)C2)C(C(=O)C(C)C)=C1O	13406146	PJJKEFBNTHAOBF-GOSISDBHSA-N	416.558	5.119	30	1	HKEF	endogenous,in-man
O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccc(OCc3ccccc3)cc12	13470150	XEJXROYAXRNSCE-BUVRLJJBSA-N	422.528	5.605	30	1	HKEF	
CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccccc3)=C2)cc1	27520101	HXXGJNBGKZTGFN-UHFFFAOYSA-N	411.594	6.017	30	1	HKEF	
COc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1	27638789	QBIIEQJCBVZFCR-UHFFFAOYSA-N	408.497	5.906	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)O3)C(C)C	66258964	UPMCJHRCQLXGPP-GOZBUJHGSA-N	414.630	6.419	30	1	HKEF	in-vitro
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl	73311784	LCQGRDZOJFYDEK-UHFFFAOYSA-N	414.870	5.710	30	1	HKEF	
CCOc1ccc2nc(N/C(=C\C(=O)c3ccc(Cl)cc3)SC)sc2c1	95594809	YYYOUZXPDJOTFT-WOJGMQOQSA-N	404.944	5.848	30	1	HKEF	
C=C[C@](C)(C/C=C/C(C)(C)O)c1c2c(c(OC)c3ccc(=O)oc13)C=CC(C)(C)O2	238755917	PAJXCEQIFJWZCW-RDSFPOOSSA-N	410.510	5.147	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)CC(C)C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238759924	BOERARRKLANYTR-FXZWVVHNSA-N	402.575	5.608	30	1	HKEF	biogenic
COC1=C(OC)[C@H](O)[C@H](C/C=C(/C)CC/C=C(\C)C/C=C\C(C)(C)OC)[C@@H](C)C1=O	238785949	KHLSTGAGUBFXRF-ZVHQWCIZSA-N	420.590	5.121	30	1	HKEF	
CCCCCCCCCc1[nH]c2cccc(F)c2c1C(=O)N[C@@H]1CCCCC1=O	587634592	ADVBIUPTYZYRSD-GOSISDBHSA-N	400.538	5.842	30	1	HKEF	
CCn1c(-c2ccccc2)c(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c2ccccc21	587638159	MNFHJGFSSGQERY-UHFFFAOYSA-N	405.457	6.046	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccc2)s1	587897834	XHIRSDHRFLDWHU-UHFFFAOYSA-N	400.330	5.432	30	1	HKEF	
C[C@]1([C@@H]2CC=C(Br)CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963191794	IEWKCDXXFHARSX-HUVFLSCGSA-N	421.382	6.104	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cccc(O)c1	1857600976	VKXUZJYPGDSYEX-REUBFRLUSA-N	402.578	6.991	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356434038	BTBRBCIRTOKWDH-GVYMDSNWSA-N	414.718	7.881	30	1	HKEF	
C#CC=CCCCCCCCCCCC=CCCCCCCCCC[C@H](O)C=CC#C	2356468012	NTBHIGRIXXRCLB-SSEXGKCCSA-N	424.713	8.694	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@@H](OC)C(C)=CC(C)=CC=C(C)N=C)OC)OC)OC	2356593690	TWZMSGCRVQUAAE-MOUTVQLLSA-N	407.595	5.290	30	1	HKEF	
C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	2356596650	PDENUVXFZOTRIJ-QZTJIDSGSA-N	404.462	5.593	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	2356645958	KUDHDCJQLSZICW-VXKWHMMOSA-N	400.647	7.786	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)c1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	2356680164	XQVFLLMCNGKXSM-HRAATJIYSA-N	424.493	5.535	30	1	HKEF	
O=S1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1	1626224	PTYZVNIRLCVZBR-UHFFFAOYSA-N	412.510	5.500	30	1	HKEF	
C=CC[C@@]1(c2ccccc2)Oc2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21	8019388	RREOHGFKXPRFSI-DEOSSOPVSA-N	419.311	6.816	30	1	HKEF	
C=C1CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	13407892	XQUJLLLKUWQRDJ-URXFXBBRSA-N	406.522	5.425	30	1	HKEF	biogenic
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccccc1OC	53294749	ZPHZQHRCPBYLBK-ORBPGINVSA-N	418.622	5.292	30	1	HKEF	
COc1cc(/C=C/C(=O)CC(=O)CCCCCCCCc2ccccc2)ccc1O	85630834	BXSFRFGPWVRRCH-BMRADRMJSA-N	408.538	5.916	30	1	HKEF	biogenic,in-vitro
CCCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	100881082	POYSCMLGQBFZGD-XKWGTPRXSA-N	416.602	5.508	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\C[C@H](O)C[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	102194978	KDPWFHILYNISTF-PJRLEMJLSA-N	400.647	6.590	30	1	HKEF	
C/C(=N\n1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O)c1ccc(Cl)cc1	103221959	QEMPPLYFBCTNDR-VULFUBBASA-N	408.288	5.643	30	1	HKEF	
C[C@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	137563865	ZCUMDOJIWYOOIK-WWKAQHROSA-N	412.614	6.112	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	224157213	GMRQFYUYWCNGIN-WAEGCYODSA-N	416.646	5.705	30	1	HKEF	
N#Cc1cccc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc12	587032237	ZWNYPMHKMQDWFK-UHFFFAOYSA-N	418.909	5.557	30	1	HKEF	
N#Cc1cc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1C(F)(F)F	587073771	MOKFLHRXWMXSDR-GOSISDBHSA-N	404.823	5.444	30	1	HKEF	
CCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587521751	FXGZKVIHJIQFDB-MUUNZHRXSA-N	404.594	7.567	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)c1	587573885	UYNSBZFYRFOZLK-WIOPSUGQSA-N	409.397	5.227	30	1	HKEF	
CCCO[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883909	DFDZRBBPPZMTOS-INIZCTEOSA-N	404.337	5.191	30	1	HKEF	
C=CC(=C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	2356476415	HVNMFMZGDPZXND-UHFFFAOYSA-N	408.714	10.381	30	1	HKEF	
C=C1[C@H](O)CC[C@]2(C)C3=CC[C@]4(C)C(=CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C3=CC[C@@H]12	2356790850	GCDLGQKWZFXBSJ-XZAICKMBSA-N	422.697	8.031	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@H]3C=C(C)CC[C@@H]3C(C)C)c2O)c1	5767401	QIWQHZQTBNPZSG-PKTZIBPZSA-N	402.578	7.318	30	1	HKEF	biogenic,in-vitro
CN(Cc1ccccc1)c1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1	28529869	WYRYPKHMUJUPOV-UHFFFAOYSA-N	417.875	5.674	30	1	HKEF	
CCCCCCCCOC(=O)NCCOC(=O)Nc1cccc(C(F)(F)F)c1	68586415	QYMZMRBWOCUBJU-UHFFFAOYSA-N	404.429	5.341	30	1	HKEF	biogenic
Cc1cc(Oc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2)ccc1Cl	71317434	MOWKXFBUNJQELP-AFUMVMLFSA-N	403.869	5.341	30	1	HKEF	
C=C[C@H](C)N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@@H]3[C@H]1C5	101225001	NYUYVIKMHKPBCR-SMMOIYDRSA-N	412.533	5.183	30	1	HKEF	
CN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(C#N)cc3)cc2)cc(C(N)=O)n1	114592786	VZNITGDXFAQVJZ-UHFFFAOYSA-N	420.472	5.279	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587400690	NKNVLCMNBRGDOJ-RCZVLFRGSA-N	406.526	5.319	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc(C#N)c3)o2)N1	587731705	JJTGRLXIEWSBSW-QKVFXAPYSA-N	411.274	5.343	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587774630	NBMPJSYNVIWJIH-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
CCC[C@@H](CC1(c2nc3cccc(C#N)c3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782752	XPGIXJGFUHBBDD-FQEVSTJZSA-N	415.537	5.796	30	1	HKEF	
CCCC/C=C\c1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1	587964705	BIYHMRQOQJULPT-QBFSEMIESA-N	407.396	7.268	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4cccc(C)c4)nc3c2)cc1	1911580938	SLCPMJDWPLTEQD-QFIPXVFZSA-N	424.500	5.470	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]21C	2356345727	ZDKITBVZRSMXSV-YZCJJFJFSA-N	412.614	6.438	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O	2356432153	QUEVERLBIJSVRP-QEFHDYNCSA-N	404.547	5.099	30	1	HKEF	
CCCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@H]1C[C@](C)(CC)OC1=O	2356715056	OWFYHBHEOSYHPT-HWBMXIPRSA-N	419.606	5.147	30	1	HKEF	
C(=Cc1cc2c(cc1N=Cc1ccccc1)N[C@@H](c1ccccc1)C2)c1ccccc1	2356739609	NNHUHSLDRWWVTG-MUUNZHRXSA-N	400.525	7.317	30	1	HKEF	
Cc1ccc(Oc2cn(Cc3ccccc3)c(=O)c(Nc3ccc(C#N)cc3)n2)c(C)c1	28107661	KMZIXRKGIDSBGO-UHFFFAOYSA-N	422.488	5.316	30	1	HKEF	
COc1cc(/C=C2\CCCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC	28713800	IXMNAIITYNTSFR-KLCVKJMQSA-N	423.465	5.231	30	1	HKEF	
N#Cc1ccc(OCCn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc32)cc1	28817762	OYPUCIOXJAGDCJ-UHFFFAOYSA-N	414.214	5.399	30	1	HKEF	
CCCCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C	43815911	MDCBTFWIVDOTQM-UHFFFAOYSA-N	411.608	5.579	30	1	HKEF	
COc1ccc(N/N=C2/c3cc(OC)c(OC)cc3-c3c2c2ccccc2n3C)cc1	103087450	QQZZQTUPUGQNRA-PNHLSOANSA-N	413.477	5.049	30	1	HKEF	
CC(=O)O[C@@H]1/C=C(\C)CC[C@@H](C(C)(C)OC(C)=O)C/C=C(\C)CC[C@@H]2O[C@]2(C)C1	140188427	HJGOJYQZBZIJIS-NETDCELKSA-N	406.563	5.280	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC	140221198	SBHLCGPAXZLOLX-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C	142253173	FCUDBQYEUPGPCF-VKINHPFQSA-N	411.630	6.349	30	1	HKEF	
COc1cc(/C=C/c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(Cl)c1OCC(C)C	587046491	HLHYECXSQOBTSO-SNAWJCMRSA-N	416.308	5.955	30	1	HKEF	
COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1	587386642	KXLMCLMNFUSKNN-NVQXNPDNSA-N	412.489	5.144	30	1	HKEF	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc1	653857037	RONBAJUFIMRMAK-NXVVXOECSA-N	411.461	5.062	30	1	HKEF	
CC[C@@]1(c2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963184993	DKOVBTQUTIPNRX-RPBOFIJWSA-N	421.371	6.770	30	1	HKEF	
COc1cccc(C#N)c1-c1cc(Cl)cc([C@H](CC(=O)O)c2ncc(C)s2)c1	1772616285	KSAXOEFQJXZGAX-KRWDZBQOSA-N	412.898	5.259	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)C=C3C(=O)[C@H]3O[C@@]312	2356322758	APUOKZOJSMYJCH-ISVITACKSA-N	424.625	5.929	30	1	HKEF	
CC1(C)O[C@@]23CC[C@]4(C)c5cc6[nH]c7ccccc7c6cc5CC[C@@H]4C2=CC(=O)[C@H]1O3	2356324893	LXVZDJWVNOXLAL-CNQSGQRVSA-N	413.517	5.334	30	1	HKEF	
CCCCCCCCCCC(C)=CC=CC(=O)NCCCN(C)CCCCN(C)C	2356799664	USCCWQOBRYMBLT-UHFFFAOYSA-N	421.714	5.800	30	1	HKEF	
CCCCCNC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@]3(C)CC[C@H]2C)C1=O	2356802799	WLAKCIVVVFGUDO-VWEGEPFXSA-N	413.602	5.803	30	1	HKEF	
CC1=CCC[C@H](C)[C@]1(C)CC[C@@]1(C)c2ccc3c(c2O[C@H]1C)C(O)=C(C)C(=O)C3=O	2356803946	XPMDQFHUZWVKKY-RTPVHCBISA-N	408.538	5.942	30	1	HKEF	
Cc1cc(O)cc2c1O[C@](C)(CC1=C3C=CC(C)(C)O[C@H]1C(C)(C)CCCC3=O)CC2	13430983	KBFOCGHMSLRJND-SQHAQQRYSA-N	424.581	5.984	30	1	HKEF	biogenic
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1)CC2=O	14813218	HWMUITXPRSEDHI-WZONZLPQSA-N	422.521	5.904	30	1	HKEF	biogenic
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	27299336	BJYLYJCXYAMOFT-MYFUZEKXSA-N	416.646	5.561	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1	43692964	MEEDEYMULPXHDC-UHFFFAOYSA-N	400.529	7.528	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccccc1	215632605	GMTITKIQLISNED-QHCPKHFHSA-N	404.620	5.993	30	1	HKEF	
CC(C)CCOc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1Br	587144483	MOKYMJSRPZWJDQ-UHFFFAOYSA-N	402.267	5.428	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)nc2c1	587159072	LZABXPYGJJXKKO-HXUWFJFHSA-N	412.251	6.049	30	1	HKEF	
N#Cc1ccc([C@]2(c3cccc(Cl)c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499299	IGERJVJGNAJFKF-SANMLTNESA-N	413.904	5.999	30	1	HKEF	
N#C[C@H](c1ccc(Cl)cc1)[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962629098	INYLPQJHBUXWJH-ARMFNRFLSA-N	413.952	5.435	30	1	HKEF	
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(C)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	2356514343	DKEYBVYGENRHLN-OSPHWJPCSA-N	422.521	5.909	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)o1	1233877	HZXJDMVAHAUVFV-XMGGNUPJSA-N	408.292	5.050	30	1	HKEF	
CCOc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1Br	5799652	WMMOQMXIEUPRDT-LJQANCHMSA-N	416.315	5.389	30	1	HKEF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@@H](C#N)c1ccccc1	13732418	SVUMTANOKHEFLH-DEOSSOPVSA-N	421.548	5.286	30	1	HKEF	
N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1	13802055	CKLCGGQKUDEKPA-HSZRJFAPSA-N	418.968	5.864	30	1	HKEF	
CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cccc(C)c1)C=CC2=O	28567132	DFOQFJJUYOTHKP-PQACFKHGSA-N	422.521	5.044	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O	40164489	FCKJYANJHNLEEP-SUWBZKJKSA-N	416.646	5.705	30	1	HKEF	in-vivo
C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1	40893645	RKSKZUMHABKGEW-SDNWHVSQSA-N	406.279	5.583	30	1	HKEF	
N#Cc1ccc(Cc2ccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)cc1	95573693	KQDHKWRSYIDJTJ-UHFFFAOYSA-N	413.908	5.256	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1	95593051	PYZGVZVLNOQPDM-UHFFFAOYSA-N	423.750	7.337	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H](C)[C@H](OC(C)=O)CC[C@@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1	95593869	PNHZFSKZAUPBFM-LMFYFRFFSA-N	408.579	5.264	30	1	HKEF	
C=C[C@@H](OC(=O)[C@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OC(C)=O)c(OC)c1	103213781	WIAFRILQGXQLJC-KNQAVFIVSA-N	416.901	5.484	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C=C(OC)C3=O	103240367	OOGVVQMYQYWZGB-YXNBBTCFSA-N	424.537	5.503	30	1	HKEF	
CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/CCc2c[nH]c3ccccc23)=C1O	103529501	OORYDGMKHFCCQY-VULFUBBASA-N	414.461	5.028	30	1	HKEF	
CCCCCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O	169342359	CKVMCXLRJDOBNO-ITUIHIFFSA-N	415.574	5.104	30	1	HKEF	
C=C1C=CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C	238766318	VVUDCWPSEIDKOG-FZUPJDJHSA-N	424.669	6.734	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCC/C=C/CC/C=C\CCCC(=O)OC	238789371	QUSRYXPIYOVNID-UIDLPWNXSA-N	418.706	9.260	30	1	HKEF	
N#Cc1cc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2cc1C(F)(F)F	587950102	PJCTVYNJUKSUIN-ZHACJKMWSA-N	405.379	6.416	30	1	HKEF	
N#Cc1cccc(-c2[nH]c3cc(Cl)ccc3c2[C@H](C[N+](=O)[O-])c2cccs2)c1	1857565111	OECIHAXXUAMELT-QGZVFWFLSA-N	407.882	5.830	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356482471	NXPWPFRPPGHFQT-BURYRIARSA-N	414.674	6.526	30	1	HKEF	
CCC(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)=C(C)C	2356525684	XVXGGPZGKJFERV-TYXVARKXSA-N	424.669	7.476	30	1	HKEF	
CC(C)C(C)(C)C#C[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356536204	QYNJFMAOIGSDFO-HLCJVYEWSA-N	410.686	7.248	30	1	HKEF	
C=C(C)CN1CC[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1	2356705171	ZJOZQDBAAMLRSG-HXUWFJFHSA-N	400.353	5.522	30	1	HKEF	
C=C(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356805993	ZYTBXNAKIWUFKQ-DVKQDYNTSA-N	424.713	7.801	30	1	HKEF	
CCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1	14243794	FLITVOJNKKPGBK-UHFFFAOYSA-N	422.657	8.871	30	1	HKEF	
CCc1ccc(/C=C/C(=O)[C@H]2CN(CC)CC[C@@]2(O)/C=C/c2ccc(CC)cc2)cc1	31870733	ANTRIORPDGPDGN-GGVQUVMASA-N	417.593	5.180	30	1	HKEF	
CCCCCCCN1[C@H]2CC[C@@H]1CC(CCOc1ccnc3ccc(OC)cc13)C2	49626342	WLRHAGSSBMTVJT-FRIKZZABSA-N	410.602	6.226	30	1	HKEF	
O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccccc2)c2ccccc12	53194897	VOQCKSNAVPGHAM-JJIBRWJFSA-N	420.512	5.188	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(F)c3)ccc21	96258409	JPUOOFXMCKMELM-UHFFFAOYSA-N	408.605	7.650	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)/C=C/C[C@@H]1CC=CC(=O)O1	103254862	TUSCGWUONISMNT-BZCZDHRTSA-N	404.635	7.635	30	1	HKEF	
CCCCCC/C=C/CCCCCCCC/C=C/CC/C=C\CCCC(=O)OC	238789369	BKFROYYSEXXBCL-XDWHPGEXSA-N	404.679	8.870	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(Br)cc(Cl)c2[nH]1	587228244	KRNSKKSUNZZDJK-UHFFFAOYSA-N	414.775	5.388	30	1	HKEF	
Fc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C2OCCO2)c1	587625432	HOTJHNXWDGEXFU-UHFFFAOYSA-N	419.296	6.057	30	1	HKEF	
CCOC(=O)c1sc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)nc1C	587921006	RQTHYMPYAQXYQL-UHFFFAOYSA-N	411.910	5.357	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccc(C)c2[nH]1	587958877	IXCBGSWZPAFWOM-KHPPLWFESA-N	424.717	9.622	30	1	HKEF	
C=C[C@@](C)(CCC=C(C)C)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	1857569704	NNMKAZLRUDEVCJ-CPJSRVTESA-N	424.493	5.406	30	1	HKEF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356389161	KEAZWUZFBSXOMV-DZRZADDHSA-N	410.686	8.009	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC(=O)C(C)(C)O	2356643730	DDZHNKIBJQESJA-GUDIYSKTSA-N	414.630	5.913	30	1	HKEF	
C[C@@H]([C@H](c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C	28127329	MUCJLTBRRVGZER-AFMDSPMNSA-N	410.521	5.026	30	1	HKEF	
N#Cc1ccc(/C=C/c2nc3ccccc3nc2SCc2nc3ccccc3[nH]2)cc1	71295973	DPGDNVZJHBWPCI-BUHFOSPRSA-N	419.513	5.840	30	1	HKEF	
O/N=C(\NCc1cc(F)cc(F)c1)c1ccc(Oc2ccc3ccccc3c2)nc1	72101882	KXVKSOLUBDMUFK-UHFFFAOYSA-N	405.404	5.231	30	1	HKEF	
COc1cc2cc(C(=O)C3=CC[N@@+](C)(Cc4ccccc4)CC3)sc2cc1OC	261174490	UOILNRQOHGAVRN-RUZDIDTESA-N	408.543	5.078	30	1	HKEF	
C=CCOc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587352157	NWTFIMURBVDXIN-UKILVPOCSA-N	404.437	5.370	30	1	HKEF	
CCCCCCCCCCCCC1=C(O)C(=O)c2cc(OC)cc(OC)c2C1=O	1857645929	FIYAZLDZAGPFIZ-UHFFFAOYSA-N	402.531	6.206	30	1	HKEF	
CCCCCCCCCCCCC/C(=N\O)c1cc(-c2cccc(O)c2)ccc1O	1857766139	XSYOYDLEVZEUOY-IMVLJIQESA-N	411.586	7.644	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC(=O)C3=C4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)NC1	2356466895	WHGOIMQNGLTRNW-FDEVZZDASA-N	413.646	5.274	30	1	HKEF	
C=C(C)C(=CCC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356525271	MCCDEYSIFZYTEH-NUBPYEHHSA-N	424.713	8.255	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356652526	GQXHQDCLIABAJK-OSUIHHQZSA-N	406.610	6.638	30	1	HKEF	
CC1(C)C=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(c2ccc(C(C)(C)C)cc2)=CC1	27866693	JVBZGDKQEREYMT-VQHVLOKHSA-N	410.557	7.030	30	1	HKEF	
O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CC[C@@H]2CCCC[C@@H]2C1	72101246	WRZFHGCASKVLOB-KCFKEMANSA-N	401.510	5.675	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCCC	85831521	UCRIYJGAQPNYAP-SXOMAYOGSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O	238767103	RFGKNIQKUIOMJZ-XQXMCJOASA-N	418.574	5.057	30	1	HKEF	
Cc1ccc(Oc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1	299820555	DBLNUPBFCRDFDO-UHFFFAOYSA-N	416.666	5.004	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601569	TUXGGEJPICZXLP-IGKIAQTJSA-N	416.517	6.610	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cccc(C#N)c3)c2)N1	587728736	AYAXCBMZJXRYDJ-PSLXWICFSA-N	421.313	5.750	30	1	HKEF	
N#Cc1ccc([C@]2(c3cccc(Cl)c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963101203	QNRDHMDYZXRUSN-ZCYQVOJMSA-N	402.900	5.663	30	1	HKEF	
CC(C)c1cccc2c1OCC[C@@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963190341	MSZODZLAJDIGHF-XTEPFMGCSA-N	408.545	5.959	30	1	HKEF	
Fc1ccc(NC2=Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857616955	QTARJLCATZAMMG-LJQANCHMSA-N	407.798	5.353	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1[C@H]3OC(=O)[C@@H](C)CC	2356417239	VUCSGXLDWDZJMJ-IPYNQMJWSA-N	402.575	5.774	30	1	HKEF	
CC(C)=C[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356518776	BSEBVXAFMZVRFJ-OQOYRABSSA-N	414.630	5.315	30	1	HKEF	
N#CCCN(CCC#N)c1ccc(C(/N=N/c2ccccc2)=N\c2ccccc2)cc1	5582773	STRGOGGILWRIHK-XGIYHRHSSA-N	406.493	6.183	30	1	HKEF	
CC1(C)CCC(C)(C)c2cc(/C(=N/N)c3ccc4cc(C(=O)O)ccc4c3)ccc21	13604272	BZKPZJRFQBJMJF-WEMUOSSPSA-N	400.522	5.598	30	1	HKEF	
C=C(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	33820987	OMVIKHXXWJVPNM-TVRYRFOISA-N	402.663	6.360	30	1	HKEF	
C=CCc1cc(NC(=O)C2CC2)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C	84741551	VDUYBYABSDNQOO-WJJCUSMMSA-N	421.625	7.562	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(C/C(O)=C(\CCOC(C)=O)COC(C)=O)[C@@H](C)CC[C@@]12C	101217196	GHEZUFGKDWCGSM-GVPAFIHCSA-N	406.563	5.504	30	1	HKEF	
CCCCCOc1ccc(/C(=N\C)N(CCCCC)CCCCC)c2ccccc12	101778387	YPVMZCYDFPHBJZ-BYYHNAKLSA-N	410.646	7.468	30	1	HKEF	
Cc1cccc(CSc2nc(-c3cc(Cl)cc(Cl)c3)c(C#N)c(=O)[nH]2)c1	103218995	CDWWEPJAGZGQSN-UHFFFAOYSA-N	402.306	5.216	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O	169301042	BJYLYJCXYAMOFT-LNICTTHNSA-N	416.646	5.561	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@]1(C)CCc2cc(O)c(C)c(C)c2O1	219456381	DKMAKBZATFEKBF-NDEPHWFRSA-N	416.690	8.964	30	1	HKEF	
CCCCCCCC/C=C/CCCCCC/C=C\CC/C=C\CCCC(=O)OC	238787643	BFSRMICRNUJLCQ-KFWWDRCNSA-N	404.679	8.870	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](CCC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	253693056	XSTJMWXLFJJPNE-MVUNXHHASA-N	406.522	5.272	30	1	HKEF	
CC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](CF)CC1	299846977	BOYRSVVACOSBMR-WKILWMFISA-N	407.551	5.361	30	1	HKEF	
O=C(O)c1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F	587110396	UTAOFGSPDGUQLF-UHFFFAOYSA-N	406.257	5.029	30	1	HKEF	
CCCCCCCCCCCCc1cc2c(O)nc(O)nc2nc1-c1ccccc1	587561593	RYUCRWSARHWXDF-UHFFFAOYSA-N	407.558	6.566	30	1	HKEF	
N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587622723	SCQSAMTZFYNHTQ-UHFFFAOYSA-N	421.176	5.244	30	1	HKEF	
Cc1cc(-c2[nH]c3cccc(F)c3c2C#N)c(C)n1-c1ccc(Br)cc1	587632837	RWWAVBXBOWVSFW-UHFFFAOYSA-N	408.274	6.016	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Cl)=CC(=NCl)C=C2Cl	587705669	NPMPMEKHQKJOHW-CIFJEQONSA-N	424.528	5.172	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587821689	WXKJKEPHJIDUQQ-ZWOKBUDYSA-N	412.431	7.330	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2cc(-c3ccccc3O)n[nH]2)c1	587905549	ZCFQXZVPHBDLEE-UHFFFAOYSA-N	400.865	5.511	30	1	HKEF	
O=C(/C=C/c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1	1772647862	YPPOSXZWMQCFIL-GORDUTHDSA-N	421.088	5.295	30	1	HKEF	
C=C(C)[C@@H]1C[C@H]2[C@@H]3[C@H]([C@@H](C)C[C@@H](O)[C@@]3(C)[C@@H](C)CC[C@H]2O)[C@@H]1c1c[nH]c2ccccc12	2356587887	AZXKODIVRGPBNU-OQZJDXCWSA-N	421.625	5.894	30	1	HKEF	
CCC[C@@H]1CC[C@](C)(O)[C@H]2Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(OC)c3[C@H]21	2356788589	XIYYPYFGGHPNHU-YXKBQRLSSA-N	422.521	5.103	30	1	HKEF	
N#Cc1cncc(-c2cccc(OCCN3CCCC3)c2)c1Nc1ccc2[nH]ccc2c1	40874514	PJHNUSLVGYMBLI-UHFFFAOYSA-N	423.520	5.320	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H]1O[C@@H](COP(=O)(O)O)CS1	43504249	LZHKSGZWRUZMON-OALUTQOASA-N	410.557	6.035	30	1	HKEF	
CC(C)=CCC(=O)[C@]1(C)CCC[C@]1(C)CC(=O)C/C(C)=C/CC1=CC(=O)C=C(C)C1=O	85566118	PYQORNOSHCRDAA-HNUJJHARSA-N	424.581	5.819	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC1=CC(=O)C(C)=C(O)C1=O	85881522	WWPMQZXHVMVBSQ-UHFFFAOYSA-N	404.635	7.938	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@H]([C@@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]12	104380864	RMDJVOZETBHEAR-XCWGHGRYSA-N	412.702	8.255	30	1	HKEF	in-man
C=C1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O	169351702	ROIZTYQVPMCCRV-WBZWRFTDSA-N	400.603	6.112	30	1	HKEF	
CC[C@H](Oc1ccc(Br)cc1Cl)C(=O)c1coc2cc(C#N)ccc12	587278544	IPBMEKXLBFVBPB-INIZCTEOSA-N	418.674	5.761	30	1	HKEF	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)cc1	1772641527	PHABPXBRYMWYTN-XNTDXEJSSA-N	411.910	5.345	30	1	HKEF	
CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)c(Cl)c2)cc1	1857638830	DDQFPURWRPQSGW-WPWMEQJKSA-N	407.823	5.831	30	1	HKEF	
CCCCCCCCC=CCCCCCCCNC(=O)NCc1cccc(OC)c1	2356337430	YXRNUYWHOXNJPZ-UHFFFAOYSA-N	416.650	7.142	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@H]1C(=O)O3)C(C)C	2356515618	UPMCJHRCQLXGPP-FVZWOVKBSA-N	414.630	6.419	30	1	HKEF	
CC1=C2C[C@@]34CC[C@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1CCC[C@@]12C[N@]2C4	2356776551	XQRWIFURTZPZGW-DPAQZMPISA-N	417.681	7.122	30	1	HKEF	
Cc1ccc(N=C2C(Cl)=C(O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc1	2356824254	GTVKPBIZXVLERZ-UHFFFAOYSA-N	407.511	7.208	30	1	HKEF	
COc1ccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1	4015861	JWTYSLHPBJLQQM-URXFXBBRSA-N	408.457	6.035	30	1	HKEF	biogenic
C=C[C@@H](CCc1ccccc1)C[C@H](O)C(F)(F)c1ccc(Cc2ccccc2)cc1	29343633	ZRQDNSXPNYIHKO-LVXARBLLSA-N	406.516	6.555	30	1	HKEF	
COc1ccc(-c2ccc(/C(S)=N/[C@H](C)CCCc3cccnc3)cc2)cc1OC	29484005	TWKDWDFMAXJIAJ-GOSISDBHSA-N	420.578	5.854	30	1	HKEF	
CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O	36425353	AVOJMEPPTDIWFH-BVZFJXPGSA-N	416.558	5.119	30	1	HKEF	biogenic
C=C(C)[C@H]1CC/C(C)=C\CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O	169342380	RIXLTYIHFJVDGY-BIOGLRRUSA-N	404.547	5.058	30	1	HKEF	
CCCCCCCCCCCCNC[C@H](O)COc1cc(=O)oc2ccccc12	299866496	VYIPSIYJCNWHGK-FQEVSTJZSA-N	403.563	5.043	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1OC(F)(F)F)CC2=O	587463502	BFZYWAMQMOAYPP-HXUWFJFHSA-N	405.372	5.018	30	1	HKEF	
CC(C)(C)Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587895992	GZZBGYLLDHGWAM-UHFFFAOYSA-N	406.378	5.594	30	1	HKEF	
CCN(CC)CCC[C@H](C)Nc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n12	1772622614	MBKFLROTBCRMEB-HNNXBMFYSA-N	417.479	5.300	30	1	HKEF	
FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1	1857774453	MVPOOCKKUMCADO-LIMNOBDPSA-N	416.255	6.582	30	1	HKEF	
CCCCCCC=CC[C@H](CCc1ccccc1)CC[C@@H](CCN)CCC(=O)O	2356329908	CDRLCYYCAGZCRV-JWQCQUIFSA-N	401.635	6.762	30	1	HKEF	
C=CCC(C)=CC=CC=C(C)C=CC=C(C)[C@H](O)C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O	2356559518	JPXAXNVNJAVGLE-CLCZQPDDSA-N	412.614	5.733	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@]23O[C@]24CC(=O)C2=CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C	2356568551	DJVSRKXHTYPLOV-FTODTFTFSA-N	424.625	6.073	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]23C[C@@H]3C[C@]23C[C@]24C[C@H](CO)C[C@@H]2C[C@@]24CC[C@@]13C	2356708392	NVHVRPXPHFEYKX-ULAHAULFSA-N	416.561	5.189	30	1	HKEF	
C=C1[C@H]2CC=C3C(=CC[C@]4(C)C3=CC[C@@H]4[C@H](C)CC[C@H](CC)C(C)C)[C@@]2(C)CC[C@H]1O	2356790851	GCDLGQKWZFXBSJ-ZYUMZFGKSA-N	422.697	8.031	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC1=CC[C@@H](C2=CC(=O)O[C@@H]2O)OC1	14917763	CVAZWHZRZNYCOV-NIXKNSRYSA-N	400.559	5.082	30	1	HKEF	biogenic
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Br	26291985	GNELAKVSOPMFKN-UHFFFAOYSA-N	420.270	5.135	30	1	HKEF	aggregator
CCCCCCCCCCOc1ccc(OCC(=O)COCCCCC(=O)O)cc1	36144241	TWXOWVWMJBNIRD-UHFFFAOYSA-N	422.562	5.426	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)O	43569432	QRFIQKPRXDGZTE-NRFANRHFSA-N	411.627	6.187	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	44564316	JWUBBDSIWDLEOM-VBPQNKTDSA-N	400.647	6.734	30	1	HKEF	
C[C@H]1CCC/C(=N\Nc2nc(-c3ccc(I)cc3)cs2)C1	84653551	OLBVGEFYTXRQFQ-FXONDUCNSA-N	411.312	5.393	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC[C@H](CC)C(C)C	100783727	RMDJVOZETBHEAR-HYDCEIHASA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	103522990	NORRXNPSICWPMC-PBKCSDOWSA-N	421.924	6.105	30	1	HKEF	
CC[Si](C#C[C@]1(O)CCC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C)(CC)CC	195310669	IIAYCRIFJDTUDT-SHZNSVIDSA-N	424.701	6.421	30	1	HKEF	
CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(C#N)cc4[nH]3)c(=O)oc2c1C	586917476	GFAZRMNUKNAADM-UHFFFAOYSA-N	413.477	5.094	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)nc2c1	587139016	ZQJMAIZZZUAWKO-UHFFFAOYSA-N	409.779	5.398	30	1	HKEF	
N#CC[C@]1(c2ccc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587378890	WSHAQCBVNTVIBZ-PZJWPPBQSA-N	413.857	5.414	30	1	HKEF	
COc1cc2c3c(c1)O[C@](CCc1ccccc1)([C@@H](C#N)c1ccccc1C)[C@@H](C2)C3=O	587429407	UYQBMUCSDVYCTJ-QONNDPFASA-N	423.512	5.430	30	1	HKEF	
C=CCOc1ccc(C(=O)n2nc(-c3cc(Cl)ccc3Cl)cc2OCC)cc1	587858328	FCTDRZRDZXZEIY-UHFFFAOYSA-N	417.292	5.509	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H](CCC)C(C)C)[nH]c2cc1Br	587956024	YBKBNSUFICXVGS-KRWDZBQOSA-N	423.439	7.604	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@]1(CC(=O)O)NCCc2ccc(O)cc21	963341179	MFORYOFDWJYTBB-SANMLTNESA-N	417.634	6.689	30	1	HKEF	
N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)cnc2N)cc1	1857639289	ATFGUURYYGILQA-UHFFFAOYSA-N	405.672	6.032	30	1	HKEF	
C=C1/C(=C\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O	1857645737	BFVRWKHYESORKD-HAQBNOSQSA-N	412.614	5.742	30	1	HKEF	
CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356467624	XWHBTBBUPBKDBB-YNGDVNFKSA-N	424.669	7.188	30	1	HKEF	
CCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@@H](O)CCCCCCC	2356521254	PMWHJUYDRMLASR-VXKWHMMOSA-N	414.627	6.405	30	1	HKEF	
C[C@@H](CCC[C@@H](C)CO)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C	2356590258	INGQVDPVKKTMHJ-CNVKKODCSA-N	400.647	6.569	30	1	HKEF	
CC(C)CCC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356628820	GSBYEIUAPCFQST-IWSZWWFDSA-N	416.646	5.540	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)cc1OC	28475327	ZZQJVOYNUXLTAL-ACCUITESSA-N	402.450	5.244	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](CC)C(C)C	38791900	RMDJVOZETBHEAR-GHTRHTQZSA-N	412.702	8.255	30	1	HKEF	
CCCCCCCCCC(=O)CC(=O)NCCC(c1ccccc1)c1ccccc1	72105967	UHGVXJUDJOGNHZ-UHFFFAOYSA-N	407.598	6.425	30	1	HKEF	
CCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CC)cc2)cc1	84651979	NVNPAYJQGCAHPM-UHFFFAOYSA-N	410.690	7.430	30	1	HKEF	
CCCCC[C@@H](/C=C/[C@@H]1CCC(=O)[C@@H]1CC#C[Si](C)(C)C)OCc1ccccc1	195516512	WVUUQBFLECODFZ-VQYWPURTSA-N	410.674	6.575	30	1	HKEF	
C/C(=C\C=C\[C@H](C)[C@@H]1C[C@H]1CCCC(=O)O)CCC[C@@H](C)CC#CBr	238750970	WCOJTKTTYBPGPG-MUTMBXSBSA-N	409.408	6.568	30	1	HKEF	
C=CCN1[C@H]2CC[C@@H]1C[C@H](N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2	253809437	ZBBYTOZMJTVBRI-GPOLMCQNSA-N	417.597	5.488	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C	261498116	RMDJVOZETBHEAR-QPFNYKTRSA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
N#Cc1cc(Br)c2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2c1	587125319	PGHWFFVGYINGKY-ZZXKWVIFSA-N	424.245	5.979	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353735	LUHTVCRRJVHJKB-POYNKREISA-N	424.556	7.346	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OCCC	587486097	YEVKTMWYTGWYDY-JOCHJYFZSA-N	410.510	5.577	30	1	HKEF	
C=CCOc1c(Cl)cc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1Cl	962635421	RNNMLTLEPQEELS-ZSEKCTLFSA-N	422.352	5.541	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3c(Cl)cccc3Cl)C2=O)c1OC	1857644538	KAQFBRZZKZYYDT-QUMQEAAQSA-N	403.305	6.231	30	1	HKEF	
c1ccc(Oc2ccc(/N=C3\CCC[C@@H]4[C@H]5CCCN6CCC[C@@H](CN34)[C@@H]56)cc2)cc1	1911574069	KDMXDIOPBIAADR-VLJPZWAESA-N	415.581	5.868	30	1	HKEF	
CCCCC=CCCCCCCCCCCCCCC=CC(=O)C=CCOC(C)=O	2356585147	FGINVPVUHLWYAS-UHFFFAOYSA-N	418.662	8.049	30	1	HKEF	
C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C=CC(=O)C[C@]1(O)CC3	2356788248	BYHFABYNKZJALV-NILHXXLWSA-N	406.610	6.494	30	1	HKEF	
CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1	43422733	BACXRFPTXYECKW-WVLWKRQNSA-N	420.590	5.286	30	1	HKEF	
CCCCCCCCc1ccc(-c2ccc(C(=O)OCCCCCC(=O)O)cc2)cc1	49784957	NNVUJZFGSLHBBP-UHFFFAOYSA-N	424.581	7.058	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(N(C)C)cc3)c2O)O1	95587195	IJXOXIIDONBZMI-RQFVKHKJSA-N	417.549	6.265	30	1	HKEF	
N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1	95797465	YWUOOJZCEOJKLU-SMIHKQSGSA-N	413.546	5.234	30	1	HKEF	
CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	96014380	XWHBTBBUPBKDBB-ABDIMLJUSA-N	424.669	7.188	30	1	HKEF	endogenous,in-man
Cc1n([C@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(F)cc1	96915331	MSLNQNJADJQOPW-QGZVFWFLSA-N	413.472	5.615	30	1	HKEF	
CN(C)/C=N/c1c(Cl)cc(NCc2cccc(Br)c2)cc1Cl	100799363	NUCVIRGZFUZQEA-UFFVCSGVSA-N	401.135	5.589	30	1	HKEF	
CO/N=C1\[C@@H]2CCC[C@]1(C)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	169326576	IAAYFIPBUCNVKG-VTHLUYLLSA-N	403.353	6.188	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	195279605	POYSCMLGQBFZGD-ASUPFCEESA-N	416.602	5.508	30	1	HKEF	
C#C[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	195461869	MAWKAYFUYHGKAL-PUHDZGQXSA-N	406.642	5.183	30	1	HKEF	
Cc1c(Br)ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c12	587230445	KEGNTPFVNKGUBS-UHFFFAOYSA-N	418.298	5.180	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C)cc2[nH]1	587965111	NQKWYIZNGDVFMO-YQYKWZCESA-N	406.614	6.808	30	1	HKEF	
O=C1C=C[C@@]2(C(c3ccc(C(F)(F)F)cc3)=C1)c1c(F)cccc1C[C@H]1CCCN12	963095853	DIRQUPZEJDGAGS-WZONZLPQSA-N	413.414	5.283	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C)cc4)nc3c2)cc1	1911578745	HMBVESYTLFYHMY-HSZRJFAPSA-N	424.500	5.470	30	1	HKEF	
O=[N+]([O-])c1cccc([C@H](O)[C@@H]2CCCC/C2=N/Nc2nc(-c3ccccc3)cs2)c1	2178320227	QVWCKFJKSMHDBE-JNJIVILXSA-N	422.510	5.410	30	1	HKEF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356423813	LCFUUGFUQQAYMY-BWAHCMIOSA-N	410.686	8.009	30	1	HKEF	
C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356524360	BALNAVKTUKBYSD-TXVFEMEBSA-N	424.713	7.967	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)C(C)C	2356557237	GWOJEBBIUBQRCS-YLGNYGSQSA-N	412.702	7.635	30	1	HKEF	
CC1(C)CC[C@]2(C=O)CC=C3[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]34C)[C@H]2C1	2356727092	GQIMQGLPKQDCDW-JILZPLGGSA-N	424.669	7.166	30	1	HKEF	
Cc1cc(Oc2ccc(C(=O)c3ccc(O)cc3)cc2)nc(Nc2ccc(C#N)cc2)n1	96924187	IOPOMWMEFVLLHU-UHFFFAOYSA-N	422.444	5.129	30	1	HKEF	
N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc3ccccc3c2)c1	169717998	ANQNEHQTAMVMMX-WIOPSUGQSA-N	423.541	5.880	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3)C(C)C	255197481	AYSIOTAFSDKQCL-QCDLVCMOSA-N	424.669	7.332	30	1	HKEF	
C#CCN(Cc1nc2cccc(C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587194033	YIOLXLGCVVUXLK-UHFFFAOYSA-N	421.500	5.256	30	1	HKEF	
C[C@]1([C@H](C#N)c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336458	QIJUIKPSQNZTTJ-KIFXHHALSA-N	405.400	5.095	30	1	HKEF	
C=CCOc1cc(Cl)c([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587460034	KZGWBJNQTZLQII-FQEVSTJZSA-N	416.901	5.668	30	1	HKEF	
Cc1ccc2c([C@@]3(CC#N)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587800583	BUDRQADIBPFRCS-ASSNKEHSSA-N	412.306	5.069	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(/C=C\C(=O)O)cc2)cc1	587906045	PUWPNCQGECHGRD-DHDCSXOGSA-N	418.876	5.425	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356788085	BWDLURWTHAYLOI-KIXKDDPBSA-N	414.630	5.315	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)cc(-c2cccnc2O)c1O	2356803802	XLBJKJYFRHUHQH-MCRPIMJISA-N	407.554	6.207	30	1	HKEF	
COc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2)=NNc2ccc([N+](=O)[O-])cc2)cc1	2356810348	RNICGOYRHHPYEN-UHFFFAOYSA-N	420.385	5.069	30	1	HKEF	
N#CCCCCCC[C@@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21	26738358	DPUNEUSOAATFCK-MHZLTWQESA-N	409.533	6.105	30	1	HKEF	
C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)CCc3ccc(F)cc3)cc1OC2(C)C	34144905	KQICOJPXFDUYIP-GOSISDBHSA-N	419.540	5.531	30	1	HKEF	
CCN(CC)c1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1	71315774	LQLDUUGKUWMLCX-JXMROGBWSA-N	408.723	5.550	30	1	HKEF	
C/C1=C/C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(/C)[C@@H](O)CC/C(C)=C/CC1	169346213	UTGBBPSEQPITLF-FRISQCHFSA-N	402.575	5.186	30	1	HKEF	
CC1(C)C(=O)C=C[C@]2(C)C3=CC[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12	255260306	PZLVBUOJKJVNND-ZOKFZIQPSA-N	406.522	5.008	30	1	HKEF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257462181	KEAZWUZFBSXOMV-VKHFNCJLSA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	261495894	FMFAICDKESPFNH-VLIWGITGSA-N	414.674	6.814	30	1	HKEF	endogenous,in-man
N#Cc1cc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2cc1C(F)(F)F	587125909	VLUCDMJVAUSHRQ-UTCJRWHESA-N	413.346	6.236	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#Cc2ccccc2)(c2ccccc2)N1	587816061	SVLOODXAUOBDRL-OSPHWJPCSA-N	420.325	5.418	30	1	HKEF	
C[C@H](Cn1nc(C(F)(F)F)cc1C1CC1)c1nc(-c2ccc(C#N)cc2)cs1	587921784	YTPMPFZBKWUYSB-GFCCVEGCSA-N	402.445	5.578	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1[C@@H](C=O)SCc1ccccc1	963187096	HMVPJGKRUUSROQ-TWJOJJKGSA-N	412.558	5.352	30	1	HKEF	
Cc1ccccc1CN1C(=O)CSc2ccc(/C(O)=N/[C@H]3CCCC[C@H]3C)cc21	3638380	QFZQTIJDWXBSEN-XLIONFOSSA-N	408.567	5.517	30	1	HKEF	
CO[C@]1(CC=C(C)C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(CC=C(C)C)=C1O	59774619	IRPIRROHIISGKY-SANMLTNESA-N	424.537	5.493	30	1	HKEF	biogenic
CC1(C)c2ccc(C3CCN(C4CC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21	73224300	BMDPGNPXJLGRNG-UHFFFAOYSA-N	409.533	5.252	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C(C)C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	95574635	YXNVYDRRFSHTBA-PXDATVDWSA-N	415.533	5.377	30	1	HKEF	
Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Cl)c(C)c3)cc2)cc1	96922616	FWKVKKSFZIJLGE-ZVHZXABRSA-N	409.942	6.070	30	1	HKEF	
O=C(OC/C(=C/c1ccc(Cl)cc1Cl)C(=O)c1ccccc1)c1ccccc1	103275485	ZSBLQDBCGXBXMC-UYRXBGFRSA-N	411.284	6.117	30	1	HKEF	
C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	136047660	JKNOXDGSYQSJQT-SHONWSSPSA-N	410.686	8.153	30	1	HKEF	
CCCCCCCCCCCCCCCC/C=C/CC/C=C\CCCC(=O)OC	139779938	KUDNOVFCFRUERQ-UXZQEBFPSA-N	406.695	9.094	30	1	HKEF	
CCCCN(CCCC)CCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1	299825433	MEFZPTXGKDSQNJ-HMMYKYKNSA-N	421.625	7.034	30	1	HKEF	
CCCCCOc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1Br	587158389	XIQCGXVRRGJUCV-UHFFFAOYSA-N	402.267	5.572	30	1	HKEF	
CCCCCCCCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1	587365878	JKGZJEFJTHNUID-UHFFFAOYSA-N	401.550	7.950	30	1	HKEF	
COC(=O)Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccccc1F	587625442	HPNJADXBRRBYAH-UHFFFAOYSA-N	419.296	5.727	30	1	HKEF	
CCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CC(F)(F)F	587625446	COEXYZDXPITNIA-UHFFFAOYSA-N	407.232	5.487	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C#N)c2ccc(Cl)cc2)N1	587705550	YGFAMQIMUVKMGJ-VWCVUJCZSA-N	407.714	5.298	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587795138	QSQXVWBSQBBPLL-LFVRLGFBSA-N	424.313	5.377	30	1	HKEF	
Cc1ccc([C@@]2(c3ccccn3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963199676	COYGIHHPRWILBB-YTMVLYRLSA-N	415.540	5.805	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H]1Oc2ccc(O)cc2C2=C1C(=O)C=CC2=O	1772581208	PGSYPJYTEFLFCP-FONKPNKASA-N	418.533	6.034	30	1	HKEF	
COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC	1857620656	YVJGHSXCUSFBAS-BAQHSMLZSA-N	413.930	5.982	30	1	HKEF	
C=C1CCC=C(C)CC[C@@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12	2356464777	TVJNNVZCBNICJU-GNLZIIPMSA-N	402.531	5.387	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@]34C)[C@H]12	2356561073	ORWDIKPREPLUKY-MWKUPTQVSA-N	410.686	7.555	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356798754	SVKSZTIQTFNBQF-GGVSKXALSA-N	414.674	6.526	30	1	HKEF	
COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5C#N)cc34)c2c1	4268172	UNUQJGDVJMRMAL-UHFFFAOYSA-N	419.488	5.313	30	1	HKEF	
C#C[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C#C	26189985	KLCLKOLLZKAMSI-LYINBSFCSA-N	410.642	6.661	30	1	HKEF	
CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc2ccccc2c1)CC(=O)O	34804753	UCVBUYTVQOAQJO-CQQBXOTJSA-N	413.583	5.808	30	1	HKEF	
Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(C[C@@H](c3ccco3)CC1=O)N2	43060101	GNGGHMGWVRDRIC-SHACYNPGSA-N	422.887	6.360	30	1	HKEF	
COc1ccc(-c2csc(N/N=C(\c3ccccc3)[C@@H](O)c3ccccc3)n2)cc1	49068130	BALGDAWAAPBWJW-GPSDDGMOSA-N	415.518	5.369	30	1	HKEF	
C#Cc1cccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1	58509489	ZNVBHGZWKBGMOL-IZLXSDGUSA-N	414.593	5.205	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1	73312498	KMYNFJUNXFDOIP-HCJDVJDWSA-N	404.594	6.209	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255202711	CMQUSRGUOMCHOZ-WMNXNNASSA-N	412.702	7.945	30	1	HKEF	
CCCCCCCCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587479395	IFVZVLDSKAJNFE-VWLOTQADSA-N	410.554	6.791	30	1	HKEF	
CCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587527231	ZAUVSVIZDWIZKJ-LJAQVGFWSA-N	418.621	7.957	30	1	HKEF	
C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC	587592586	AOMITNVZUXABKU-WIOPSUGQSA-N	402.446	5.222	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OCc1ccccc1C#N	587901215	XJHHPVMAUYRWMR-UHFFFAOYSA-N	401.849	5.012	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)NC2CCCCC2)c1	587902299	QEBFQOYPUVGBCR-UHFFFAOYSA-N	402.321	5.464	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2c3ccccc3c3ccccc32)cc1	587906608	NMFWIQBMJCHGMY-UHFFFAOYSA-N	407.900	6.846	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@@]21c2ccsc2CCN1C(N)=O	962703590	MGLVDTPQNMGWDC-FEOUROHLSA-N	424.610	5.022	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1[C@@H](C=O)SCc1ccccc1	963187094	HMVPJGKRUUSROQ-CYXNTTPDSA-N	412.558	5.352	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC(=O)O)c1ccccc1Cl	963196807	RKMGGQBIUHTKPB-UKILVPOCSA-N	416.908	5.181	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3=O	2356429668	DKQZQDPIMDUDSP-SFJTUVBTSA-N	408.626	6.574	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)=CC)C(=O)O)[C@H]2CC[C@H]1C3	2356571465	RUTIDNHIYRZGQA-PYRLYJCVSA-N	400.559	5.530	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CCC=C(C)C)[C@H]1Cc1c[nH]c2ccccc12	2356643448	SYFJYRUTNACAQV-ZZMHRXRUSA-N	405.626	7.207	30	1	HKEF	
CCC[C@@H]1CC[C@](C)(O)[C@@H]2Oc3c(C(=O)C=Cc4ccccc4)c(O)cc(OC)c3[C@@H]12	2356788586	XIYYPYFGGHPNHU-BJPLXCIMSA-N	422.521	5.103	30	1	HKEF	
CCCCCCCCOc1ccc(C=Nc2ccc(C=CC(=O)OCC)cc2)cc1	2356809191	AODQPEYJWVSBSM-UHFFFAOYSA-N	407.554	6.753	30	1	HKEF	
CCCCCCCCCCCCN1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2110858	PWVSILVMYYCGIM-AREMUKBSSA-N	423.601	6.124	30	1	HKEF	biogenic
CC(C)=CC[C@@H]1C[C@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C	14637133	JSVUKSQJGVQKBT-CXAHNHKCSA-N	412.570	5.378	30	1	HKEF	biogenic,in-vitro
C=C1/C(=C\C=C\[C@H]2CCC[C@H]([C@H](C)CCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O	29228087	XFGKQMKMUYHCJX-BOUXDXOVSA-N	404.635	5.561	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccco2)o1	44403939	PFHVNYDQZSVGET-KTKRTIGZSA-N	400.563	7.550	30	1	HKEF	
Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1	253652225	WUNMBKZCFMYMGS-OOIQZMFUSA-N	413.561	6.961	30	1	HKEF	
C=C1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@H](CCCCCCCC)[C@@]4(C)CC[C@H]32)OC1=O	253839144	HGNUUNGSZFJGMX-PDLCODEISA-N	400.647	7.468	30	1	HKEF	
FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(Cc3ccccc3C(F)(F)F)nc2c1	587105881	BIFBPTXAZCTJMH-UHFFFAOYSA-N	412.255	6.210	30	1	HKEF	
N#CC[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328328	JKHYAXVDKJLAPT-GMAHTHKFSA-N	407.828	5.353	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3	587522046	HCFDSGUKSDERAT-MUUNZHRXSA-N	412.658	8.381	30	1	HKEF	
N#Cc1cccc(C[C@@H]2CCC[C@@]3(C2)c2ccsc2CCN3Cc2ccco2)c1	962705017	FCSVYUYORGWAIK-NBGIEHNGSA-N	402.563	5.899	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1	1772630156	IJNJPULJFUPMCE-FQEVSTJZSA-N	404.531	6.193	30	1	HKEF	
CSc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	1857540803	WQMAHPPQWLQOON-PTGBLXJZSA-N	420.321	5.173	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@@]3(C)CC[C@H]2C)C1=O	2356413725	JCVDOCLIEFORNI-GEOLSYQVSA-N	413.602	5.659	30	1	HKEF	
CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C(=O)C=CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12	2356632035	VBJZKTOFAFJBGM-RQAZWQNOSA-N	424.713	8.089	30	1	HKEF	
CC[C@@H](C1=C(O)O[C@](c2ccccc2)(C2CCCCC2)CC1=O)c1cccc(O)c1	6424515	VTNWGHXPFKYCNY-ATIYNZHBSA-N	406.522	6.121	30	1	HKEF	
Clc1cccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1	33907154	ANXCEZKUHPWZQX-IWIPYMOSSA-N	415.888	5.458	30	1	HKEF	
CSc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1	36185181	AAPHFXLAXUBEAZ-UHFFFAOYSA-N	417.965	6.508	30	1	HKEF	
C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)N(CCc1ccccc1)C3=O)C2(C)C	38239527	WKVRSJMJFGOQJH-GZMCYQHKSA-N	419.609	5.610	30	1	HKEF	
C=C[C@@H](C)C/C=C(\C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCCC(C)C	85771838	BNYPZWFLESHHNE-XOIDJWCVSA-N	412.746	10.397	30	1	HKEF	
C/C(COc1ccccc1)=N\N=C1\S[C@@H](c2ccccc2)C(=O)N1c1ccccc1	95575097	UKSIHIRVWOBGEW-YXFWPIMZSA-N	415.518	5.319	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2ccccc2)c1	95577434	KSSJCZRUIAQQBT-QHCPKHFHSA-N	401.506	5.131	30	1	HKEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@H](c1cccs1)N1C(=N2)Sc2ccccc21	103238777	SEZDZZWENZMPBP-LJQANCHMSA-N	400.484	5.104	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1	103867715	BAWDFUKPBKIIDG-SFPGQTIFSA-N	407.897	5.715	30	1	HKEF	
Clc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)c(Cl)c1	169311986	VJZDYRNLYNHQKL-GZIVZEMBSA-N	415.309	5.144	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	587228175	KEEAWQJUIKPMNW-UHFFFAOYSA-N	408.546	5.347	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604770	YDAUCJBRAXMBHW-IGKWTDBASA-N	410.554	6.889	30	1	HKEF	
Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1-c1ccc(Cl)cc1	587649687	SCLJRWIBPOVVDB-UHFFFAOYSA-N	423.925	5.171	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(S)cc1Cl	587897032	TXEVFJWEPIANPV-UHFFFAOYSA-N	419.160	5.299	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2c(N)sc3c2CCC3)cc1	587920308	CTXBZAQYZBDQDX-UHFFFAOYSA-N	407.922	5.112	30	1	HKEF	
Fc1cccc2c1[C@](c1ccc(C(F)(F)F)cc1)(C(F)(F)F)N1CCC[C@H]1C2	963115938	WLUAUXFSHMFWMD-MAUKXSAKSA-N	403.341	5.671	30	1	HKEF	
Cc1cc(C)c2nc(O)c([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2c1	963187241	IBZPVGILZZMMER-XNMGPUDCSA-N	419.528	5.770	30	1	HKEF	
CC(=O)C1=CN(Cc2cccc(Cl)c2)C=C[C@@H]1C[C@@H]1Cc2cc(F)ccc2C1=O	1857746175	JHCQBTJLDRVOEU-IEBWSBKVSA-N	409.888	5.343	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356389164	KEAZWUZFBSXOMV-ZHNDOOKWSA-N	410.686	8.009	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@]3(O)[C@H](C=O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	2356408225	XZVFKHAABZAWQF-YTZPQNMLSA-N	418.662	5.618	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	2356606469	QXDHYSHOINNEAZ-XORAZLEWSA-N	412.702	7.945	30	1	HKEF	
CCCCCCCCCCCCC=CCCCCCCCCCCCCCCC	2356618650	BXDVXJGLEVABDI-UHFFFAOYSA-N	406.783	11.335	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CC[C@H]1C(=C)CC[C@@H](C)C1(C)C)CCC=C(C)CCC=C(C)C	2356679137	HPSGBNNXGWVMDS-RSAVYDMSSA-N	424.757	10.253	30	1	HKEF	
CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12	2356681026	BVLATQJWOBJIGT-NTCNNDGISA-N	424.713	8.089	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]21)C[C@]3(Cl)C#N	5715507	XIKQGVFXBDQCPL-ZPOKYXLNSA-N	403.994	5.876	30	1	HKEF	
N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@@H](c1ccccc1)CCN3	40874274	RIOVTIYWCSJBGF-HXUWFJFHSA-N	418.422	5.999	30	1	HKEF	
CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccccc3)cc([C@@H](C)CC)c2oc1=O	64548865	HQEDSXDMZYSYIY-PCUGXKRQSA-N	404.462	5.379	30	1	HKEF	
CC(C)c1ccc(N/C(=N\O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)cc1	72183847	RSEGWOQNQRHCGX-UHFFFAOYSA-N	417.509	5.959	30	1	HKEF	
Cc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccccc1	95587001	BKKQGUKYQKCKBN-HHHXNRCGSA-N	407.493	5.351	30	1	HKEF	
O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(F)cc1	95593827	MODRMXVUYMIDKJ-SDNWHVSQSA-N	406.453	5.787	30	1	HKEF	
FC(F)(F)Oc1cc(Br)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc2c1	587089978	JTMGBZMZDFZVFD-MRVPVSSYSA-N	415.490	5.147	30	1	HKEF	
N#CCc1ccc([C@@]2(c3ccco3)c3ccsc3CCN2Cc2ccco2)s1	962714203	VKYIUKZVLIFJKG-QFIPXVFZSA-N	406.532	5.412	30	1	HKEF	
CC[C@@]1(c2ccccc2OC(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963202260	INZUDVCZLDQJDY-OZXSUGGESA-N	418.487	6.065	30	1	HKEF	
C[C@H]1C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C	1772598604	PUFLTJAOMGFPSC-UZPHHUJESA-N	424.625	6.134	30	1	HKEF	
CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CCC5=C(C(=O)CCC5(C)C)[C@]4(C)CC[C@@]3(C)[C@H]2C1	2356766313	WBPZBQQWODTWOX-UUZMWOETSA-N	424.713	8.521	30	1	HKEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1	2356837889	LOCUPXOKLJKSNB-DPLHUUCSSA-N	424.544	5.525	30	1	HKEF	
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	27079477	POYSCMLGQBFZGD-WPATUNQDSA-N	416.602	5.508	30	1	HKEF	
CCCCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1	34800505	UJBGCVAQDSYQPK-RTOMEVGKSA-N	424.622	5.593	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1C	36349590	NFNVCLYYWKQFJH-QXMHVHEDSA-N	414.678	8.462	30	1	HKEF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	43077192	VDBGEUWGVDZUOW-TVCBXBRYSA-N	412.577	6.534	30	1	HKEF	
O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CC[C@@H]2CCCC[C@H]2C1	72182810	HNTBRFOFTJPWTI-LLCWVJNISA-N	420.340	5.829	30	1	HKEF	
O/N=C(/c1cccnc1Oc1ccc2ccccc2c1)N1CC[C@@H]2CCCC[C@@H]2C1	72185657	AELZUNCJUYHMSV-QJZCSTPJSA-N	401.510	5.675	30	1	HKEF	
Cc1ccc(N2COc3ccc(C(=O)/C=C/c4ccc(Cl)cc4Cl)cc3C2)cc1	103292235	DULYQQLLJQZACS-BJMVGYQFSA-N	424.327	6.554	30	1	HKEF	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C/C(=N/Oc4ccc([N+](=O)[O-])cc4)CC[C@]3(C)[C@H]1CC2	169302528	SELQUTLCBSBDRU-ZJUNBDKNSA-N	410.558	6.762	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)[C@@H](O)[C@@H](C)C(=O)OC	238756597	FVEKOPZXGWDAEL-ZFFYZDHPSA-N	412.699	7.690	30	1	HKEF	
CSc1ccc(/C(=N\OCCCCN2CCCC2)c2cccc3ccccc23)cc1	299822843	POKUCGYRZRSNNH-CYYJNZCTSA-N	418.606	6.207	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@](C)(O)C(C)C)[nH]c2cc1Br	586886157	FEGBNDBCJUNSPK-FQEVSTJZSA-N	411.384	5.928	30	1	HKEF	
FC(F)(F)Oc1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12	586910975	UNBJAQZNQKDNJY-LJQANCHMSA-N	410.436	5.111	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c12	587049181	HYSRZVMAGLBLPE-UHFFFAOYSA-N	415.283	6.624	30	1	HKEF	
C=CCc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587359837	ZYVSDBQCQYAHLL-ZCYQVOJMSA-N	404.437	5.240	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587821687	WXKJKEPHJIDUQQ-SQGPQFPESA-N	412.431	7.330	30	1	HKEF	
COc1cc2c(cc1OC)C[C@@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963187015	HFHMRDPYRRMMDN-NAKRPHOHSA-N	424.544	5.211	30	1	HKEF	
CCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@H](C)C1=O)OC	2356326418	WWQDIDINXDFXLA-AZUAARDMSA-N	409.998	5.473	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2C(=O)C=C2C[C@@H](O)CC[C@]21C)C(C)C	2356526919	PAWKTODBCBHWRN-RNFWHIEOSA-N	412.658	6.590	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1	2356652075	NWXMHBXCXFNPAS-UHFFFAOYSA-N	416.646	8.027	30	1	HKEF	
C=C[C@](C)(O)C[C@H](C=C(C)C[C@@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356673298	FRODFPSMCRXVNY-SGNDLWITSA-N	406.563	5.206	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356770038	UXNDUVPYZXAOAN-NJSVPGIHSA-N	424.713	7.945	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@@]21C)C(C)C	2356791952	JECLCUZUUNIURF-KSTYDHONSA-N	412.658	6.734	30	1	HKEF	
C=C(CC[C@H](C)C1=CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C	2356812617	BKMNJXNCYIPXLH-JAZLRYHDSA-N	410.686	7.721	30	1	HKEF	
CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1	6733226	AINATGOAAJKINN-VQTJNVASSA-N	400.494	5.234	30	1	HKEF	
C=C(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1	13740865	LOJPKNKPAIBESJ-UHFFFAOYSA-N	424.516	5.657	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1c(O)cccc1O)CC2=O	15212490	FPUREMWTZVLZBZ-OYHNWAKOSA-N	424.493	5.307	30	1	HKEF	biogenic
CC[C@@]1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1	49110443	BJTOQXDHWPSSDG-FQEVSTJZSA-N	417.456	5.192	30	1	HKEF	
CC(C)[S@+](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	253632998	KALVPLHXPXPTAM-LQPAIIDHSA-N	419.739	6.609	30	1	HKEF	
CCCCCCCCCCN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@H]2C	299846916	KMQWUQLUJSFZAX-LDVROUIZSA-N	419.653	7.086	30	1	HKEF	
N#CC[C@@]1(c2ccc(N3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587514138	MDSUJGNSCLECGZ-SANMLTNESA-N	400.522	5.330	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(Cl)c2Cl)N1	587696597	PYJCKALNRFPRFJ-VVVCHXIZSA-N	414.105	5.196	30	1	HKEF	
CCCCCCCCCC/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587821451	VCGUDBYGTOFLGR-DVZBKKJASA-N	410.415	7.251	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C(C)C)[C@H](c1ccccc1)N2C	653735428	DFFDKRZSZRYYMY-RUZDIDTESA-N	423.601	6.104	30	1	HKEF	
CCCCCCCCCCC[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	1772655132	IEYGVJNQNBQOBB-JOCHJYFZSA-N	406.566	7.551	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4)nc3c2)cc1	1911585900	ZNRCIWVHZGFMEI-JOCHJYFZSA-N	410.473	5.162	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C(CC[C@H](O)C4)[C@@H]3CC[C@@]12C)C(C)C	2356490417	HUHVQOIQUCPRHD-QKXAGATGSA-N	400.647	6.280	30	1	HKEF	
CCCCC=CCCCCCCCCCCC[C@H]1C[C@H](O)C2=C(CCCC2=O)O1	2356638977	ZKQDSWOXVBOFMZ-UPVQGACJSA-N	404.635	7.181	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356745349	UPVQGMIOQKFPCI-LHDMPPMJSA-N	412.658	6.590	30	1	HKEF	
Cc1ccccc1-c1cc(N(Cc2ccc(C#N)cc2)Cc2cncn2C)ccc1C#N	13489052	LHWICKVSXZYOBN-UHFFFAOYSA-N	417.516	5.346	30	1	HKEF	
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(F)c1	13527322	FBFXKJLPVYYWBH-UHFFFAOYSA-N	403.925	5.767	30	1	HKEF	
O=C1CC2(CCCC2)CC(O)=C1[C@H]1C2=C(CC3(CCCC3)CC2=O)Oc2ccccc21	40395324	QXDOJOSJHNWWNV-QHCPKHFHSA-N	418.533	6.075	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C(C)C)cc5C[C@]4(C)[C@H]3CC[C@@]21C	40492410	ZGARJBGCNNCMBV-VQUVYUSASA-N	408.582	5.440	30	1	HKEF	
CC(C)c1ccc([C@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(F)cc4)c3S2)cc1	95604796	YKKGJZHUXNJLNL-JOCHJYFZSA-N	413.521	6.331	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br	103523953	BKOSATMAUTVUPC-ONZPZFSWSA-N	404.304	5.211	30	1	HKEF	
C=CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc12	254124597	JRAZHHOUMDIHEG-UKILVPOCSA-N	405.542	5.346	30	1	HKEF	
CCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	254133943	GRRMWFAKRZOXKU-QVYRIUEQSA-N	400.715	8.273	30	1	HKEF	
COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc([C@@H](C)C#N)c5)[nH]c4c3)o2)cc1	587188014	NMJXMUFGNFDHQR-HNNXBMFYSA-N	421.460	5.583	30	1	HKEF	
C#CCn1c(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587753462	IXTXLZSEFYDAFA-MCMMXHMISA-N	411.318	5.108	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)cc1C(F)(F)F	587892891	OSBXQYURODYXMR-UHFFFAOYSA-N	418.217	5.056	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1OC(F)(F)F	587915175	SJNDLJCBCLXLAJ-UHFFFAOYSA-N	405.597	5.410	30	1	HKEF	
Fc1cccc2c1[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCC[C@H]1C2	963111519	OPCJTWPQPLGLKE-SCLBCKFNSA-N	403.341	5.973	30	1	HKEF	
CCCCC(=O)[C@@H]1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl	1772620261	AYPVZZPUYPGJHQ-ZEQRLZLVSA-N	407.941	6.399	30	1	HKEF	
C[C@@H]1CC[C@@H]([C@@H](C)C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)[C@H]2CC(=O)C=C[C@@H]12	1772623413	VTWLMYAQHOTLFJ-QANQIFJLSA-N	422.956	5.784	30	1	HKEF	
CCCCCCCCCCCCC/C(=N\O)c1cc(-c2cccc(F)c2)ccc1O	1857655310	MPDNEEWSVSRETJ-AZPGRJICSA-N	413.577	8.078	30	1	HKEF	
C=C[C@@H](O)c1cc(C)ccc1C=CC=CC(C)=CCc1oc(=O)c(C)c(OC)c1C	2356445614	IARZNGNUCPKITA-HSZRJFAPSA-N	406.522	5.551	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C	2356463921	RMDJVOZETBHEAR-BIEUUZTFSA-N	412.702	8.255	30	1	HKEF	
CC(C)[C@]1(CC[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1	2356795156	IJWJUZNRYAPRKH-OJNHZQACSA-N	414.674	6.768	30	1	HKEF	
C=C(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356805990	ZYTBXNAKIWUFKQ-BMRCTWGXSA-N	424.713	7.801	30	1	HKEF	
Cc1ccc(-c2cc(C#N)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)cc1	13559183	ZNTACQUWCXYLEF-MHZLTWQESA-N	418.500	5.445	30	1	HKEF	
CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)O)c1	16681894	AEXYKTOTAIISGB-KISZYUCXSA-N	421.305	5.316	30	1	HKEF	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1	64436971	LVRPKKFTBNASSR-JOCHJYFZSA-N	420.940	5.583	30	1	HKEF	
N#C[C@@H](c1cccc(F)c1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73315112	FCSSEUSXAZCKNE-SFHVURJKSA-N	421.834	5.032	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O	85972848	SJZUAPDAKBPNQS-JSMKFMQKSA-N	408.711	9.331	30	1	HKEF	in-vitro
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	95584208	BTBRBCIRTOKWDH-CNDFOAKRSA-N	414.718	7.881	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1	103867720	BAWDFUKPBKIIDG-UFCYYSJXSA-N	407.897	5.715	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCC	136839951	OLTHARGIAFTREU-PMERELPUSA-N	422.826	11.805	30	1	HKEF	
C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@]1(C)CCn2cnc3ncnc(c32)N1O	139747063	YUVFIHRLMIHDBO-QCFNLOJCSA-N	423.605	5.763	30	1	HKEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C	255219440	IGBSLGDQPHOZBX-OSUCAYGUSA-N	412.614	5.634	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1c(-c3ccccc3)n(C)c3ccccc13)O2	587392139	WVZBRJVBPBFABP-HHHXNRCGSA-N	421.500	5.510	30	1	HKEF	
N#CCC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544565	FGTBJHZMLJUVIJ-REWPJTCUSA-N	405.837	5.206	30	1	HKEF	
CCCCC1CCC([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587571302	QDWYHLLHRDYAFI-USBKJETMSA-N	419.521	6.003	30	1	HKEF	
CC(C)(C)c1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571673	RPGUADPIZYFZRT-NVQXNPDNSA-N	413.473	5.460	30	1	HKEF	
N#Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625517	DDGDDCPHIWCBAL-UHFFFAOYSA-N	422.250	6.763	30	1	HKEF	
N#Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626840	XQWYGABTZIFMKL-UHFFFAOYSA-N	423.143	7.051	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc(Cl)c2Cl)N1	587696601	PYJCKALNRFPRFJ-XYZCENFISA-N	414.105	5.196	30	1	HKEF	
CC(C)CCCCCCCCCCCCCCCCCc1nc2cccc(C#N)c2[nH]1	587957242	IZXALWZDBPHSMN-UHFFFAOYSA-N	423.689	8.875	30	1	HKEF	
CCCCCCCC[C@H]1O[C@@]2(CCCCCCCCCC(=O)O)O[C@H]1CC[C@H]2O	2356720801	KIMHBIAVZVBRQI-GBAAUQCPSA-N	412.611	5.968	30	1	HKEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1cccc(Cl)c1	29487804	RHSJSSPIKGHJRH-QGZVFWFLSA-N	402.976	5.262	30	1	HKEF	
CCCCCCCCCCCc1cccn1C1c2ccccc2CCc2ccccc21	36151807	FNFZUSZZMXROSN-UHFFFAOYSA-N	413.649	8.298	30	1	HKEF	
N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)OC3=C(C(=O)OC4(CCCCC4)C3)[C@H]2O1	36379239	NVCUSCOVYUDNLG-URXFXBBRSA-N	419.502	5.021	30	1	HKEF	
CCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]1(C)CCOCC1	43285340	OTNXTWBJUVVYJA-UHFFFAOYSA-O	422.567	5.298	30	1	HKEF	
N#Cc1cccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1	169311628	JVMVEQNAOBKHGV-JOCHJYFZSA-N	421.422	5.757	30	1	HKEF	
CC(C)=CC(=O)C1=C(C)[C@H]2CC[C@H](C)[C@H]2[C@H](c2c(O)c3c(C)cccc3oc2=O)O1	238773967	WZBBLMJBIYASSL-QVUVVFHOSA-N	408.494	5.350	30	1	HKEF	
Fc1cc(Br)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12	586909162	FMKYYFOXXGOMBC-IBGZPJMESA-N	423.326	5.114	30	1	HKEF	
N#Cc1cc(Br)c2nc(-c3ccc(C(=O)Nc4ccccc4)cc3)[nH]c2c1	587243583	GPNQAAQIDAYDJW-UHFFFAOYSA-N	417.266	5.116	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587726028	HKWHIJZPTFNIGM-KQHSUYLTSA-N	405.286	5.055	30	1	HKEF	
CCCc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587728703	AQYMXZOODIDZPO-QKKBWIMNSA-N	401.323	5.232	30	1	HKEF	
COc1cccc([C@@]2(CCCCCC#N)NCCc3c(Cl)cc(Cl)cc32)c1	963112407	PIQZPOQSRABEHB-JOCHJYFZSA-N	403.353	5.865	30	1	HKEF	
CCCCCCC[C@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963842030	UVLKFKPZVSKBBO-CJFMBICVSA-N	417.590	6.207	30	1	HKEF	
C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1	1857569274	RZWYLWWXGROEFD-UHFFFAOYSA-N	400.941	5.002	30	1	HKEF	
CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O	2356429558	ZUWHINCAQDXMJU-UHFFFAOYSA-N	402.534	6.558	30	1	HKEF	
C=C[C@]1(C)CC=C2[C@H](CC[C@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)CC(=O)OCC)C1	2356699886	MTTVVGISHSIUDB-JPKHOCIFSA-N	402.575	5.618	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O	44386726	QHCUSXRHMXVISV-ZCIBKELESA-N	406.695	9.395	30	1	HKEF	in-vivo
CCCCCCCCCCCCCCCCNc1ccc(C(=O)N2CCCC2)cc1	49589312	LQWGRPFHAHDRDQ-UHFFFAOYSA-N	414.678	7.816	30	1	HKEF	
CC(C)(C)CC(C(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F	68574844	YHIPWSGMIRPMIR-UHFFFAOYSA-N	417.297	5.043	30	1	HKEF	biogenic
CCCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O	85856173	OFKABAMHUKOKMV-LFJSLNKLSA-N	415.456	8.168	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@H]1O	195453250	LWQQLNNNIPYSNX-HETAWDOBSA-N	412.614	5.091	30	1	HKEF	
CC[C@H](C)/C=C(\C)C(=O)/C(C)=C/[C@@H](C)/C=C(C)/C=C(\C)c1oc(=O)c(C)c(O)c1C	199293468	MBMSSRCNIQQQTB-XDRJFBISSA-N	412.570	6.456	30	1	HKEF	
Fc1cc(F)c(CNc2ccc(Oc3cc(F)ccc3C(F)(F)F)cn2)c(F)c1	222864244	HLYXQSQKDWWBSI-UHFFFAOYSA-N	416.296	6.061	30	1	HKEF	
CCCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602676	KWKBVWXDEGLKAE-ISKFKSNPSA-N	410.554	7.033	30	1	HKEF	
C=CCc1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1C(=O)Nc1ccccc1	1857629510	LQRLFLLLWQECLD-UHFFFAOYSA-N	423.542	5.108	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4CC(=O)CC[C@@]45C[C@]35CC[C@]12C	2356480240	UWHKELQKZGZXIE-UPLSAOIESA-N	410.686	7.987	30	1	HKEF	
C=C[C@@H](C)[C@@H](CC)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512778	DPYKOZVWDOMMAH-DGMNRHSNSA-N	412.702	7.801	30	1	HKEF	
C=CC(C)(C)[C@]12CCN(C)[C@@H]1[N+](=O)c1cc(Br)c(CC=C(C)C)cc12	2356854525	RPQPSAYPLOFIAE-CTNGQTDRSA-N	404.372	5.493	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCSc1ncc(-c2ccco2)o1	43463022	QNBMVKDEFTVZKS-KTKRTIGZSA-N	403.632	8.674	30	1	HKEF	
CCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CF)N=[N+]=[N-])cc1	96269469	MBMZIIAGSNNZAJ-APHAIJBRSA-N	411.458	6.232	30	1	HKEF	
CCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)O)O2	96272106	XCHAEIXVWCULFP-VWLOTQADSA-N	404.591	6.690	30	1	HKEF	
CC(C)=C[C@@H]1C/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC2=C(O)C(=O)C1=C(O)C2=O	238780783	KKLNZLFIECUADF-DFCKSCQKSA-N	410.554	6.538	30	1	HKEF	
C=CCc1cccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)cc3F)[nH]c12	587147694	XYSZAPKTYNTMKY-UHFFFAOYSA-N	402.425	5.471	30	1	HKEF	
C=CCc1c(O)ccc2c1-c1nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c1C2	587367726	ZOLGJBGRZZIAPC-UHFFFAOYSA-N	419.480	6.662	30	1	HKEF	
C=CCC[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505060	SXBLXJQGPLIRIK-HSZRJFAPSA-N	411.339	6.155	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(NC(=O)OC(C)(C)C)sc2c1	587920201	FAAGFWLCNVAKMC-UHFFFAOYSA-N	414.914	5.705	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cnncc2[nH]1	587961393	SSSRHXXKUXUXOO-KTKRTIGZSA-N	412.666	8.103	30	1	HKEF	
CSc1ccc(N/C=C2/C(=O)CC(C)(C)C[C@]23NCCc2ccc(F)c(C)c23)cc1	962372658	HPDOGRVFERXFED-OKPLFKEKSA-N	424.585	5.582	30	1	HKEF	
Cc1cc(-c2ccc(F)cc2)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1	1857643546	ICUMRVYQEMSBSV-UHFFFAOYSA-N	409.468	5.680	30	1	HKEF	
C=C(C)N[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C	2356778009	JYZUCLRCZMISGF-HDDLZTQXSA-N	424.717	6.643	30	1	HKEF	
CO/N=C(/COc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccc(F)cc1	40402133	TYEWAGBBULCXAV-QOMWVZHYSA-N	403.409	5.029	30	1	HKEF	
C=CCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O	45374221	FUWIYVIAWCLGFC-UYRXBGFRSA-N	421.909	5.415	30	1	HKEF	
N#Cc1c2c3ccc(Sc4ccc(-c5ccccc5)cc4)c4cccc(c-2nc1=O)c43	66077643	BQKPLJHLJLIZCH-UHFFFAOYSA-N	414.489	6.418	30	1	HKEF	
Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12	71318143	GDJKXOLGMVNOGF-RDRPBHBLSA-N	411.496	6.535	30	1	HKEF	
COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1	103540327	JGJDQPRQQDZILN-IAMBOQNYSA-N	409.507	5.308	30	1	HKEF	
CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	261495895	FMFAICDKESPFNH-ZILNUCNCSA-N	414.674	6.814	30	1	HKEF	endogenous,in-man
C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC	587592584	AOMITNVZUXABKU-RCZVLFRGSA-N	402.446	5.222	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)NCc1ccc(F)cc1	587625571	KLBCPHXPKBMBCT-UHFFFAOYSA-N	418.312	5.583	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-n1c2ccccc2c2ccccc21	587902737	OMOFCARXVVVBFK-UHFFFAOYSA-N	407.900	6.846	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@](C[C@H](C#N)c1ccccc1)(c1ccccc1)NCC3	963054378	IJCHTMDBJSLQBL-LXFBAYGMSA-N	419.528	5.330	30	1	HKEF	
COc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc2ccccc12	963201996	HFOQWBQCRXLLSB-XTEPFMGCSA-N	404.513	6.061	30	1	HKEF	
Fc1ccccc1NC1=Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)N1	1857572408	JCBDHIZKJZKITF-LJQANCHMSA-N	407.798	5.353	30	1	HKEF	
O=C(O)CCCC#CCCCCCCCCC=C(Br)Br	13450297	FRTRRGQZRVIOFE-UHFFFAOYSA-N	408.174	5.997	30	1	HKEF	biogenic
CC(C)(COC(=O)c1ccc2ccccc2c1O)CC1=CC(=O)c2ccccc2C1=O	28457432	ZCMSALUBDKEPHY-UHFFFAOYSA-N	414.457	5.124	30	1	HKEF	
CCC[C@@]1(Cc2ccc3ccccc3c2)CC(=O)C(Sc2ccccc2)=C(O)O1	28472302	GLUSXNUBHHAEQN-RUZDIDTESA-N	404.531	6.430	30	1	HKEF	
C[C@H](NC(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	28705127	CCCNDEHNLCZMEM-MHECFPHRSA-N	402.925	5.285	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O	32839032	DSLZSTBYLRGPIK-UHFFFAOYSA-N	422.543	5.943	30	1	HKEF	endogenous,in-man
C/C(=N\OC(=O)N(c1ccccc1)c1ccccc1)c1cccc(-c2ccccc2)c1	58487880	CAPVVOBHGMECAI-SGWCAAJKSA-N	406.485	7.053	30	1	HKEF	
C[C@@H](Oc1ccccc1)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1	59061843	XBINFRKTGGEYAM-YXQDFNCHSA-N	417.546	5.591	30	1	HKEF	
CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\O	64573673	SVDSECGRWMZCGX-TVWRIYMFSA-N	408.336	5.303	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)cc1	72184086	TUMQAEUNSZXODX-RDJZCZTQSA-N	413.587	5.844	30	1	HKEF	
CCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)CC	96932797	LAYUXAOEDSMVTM-UHFFFAOYSA-N	405.713	5.436	30	1	HKEF	
CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@@H](C(=O)C(C)C)C1=O	100772713	FJDKDBGVEXNOEZ-FQEVSTJZSA-N	400.559	5.847	30	1	HKEF	endogenous,in-man
CCC1=C(O)c2c(oc(-c3ccc(OC(F)(F)F)cc3)cc2=O)C(CC)(CC)C1=O	102219092	QPZCQTCPJDELDL-UHFFFAOYSA-N	422.399	5.525	30	1	HKEF	
CC(C)N(C(=O)[C@@H]1CC[C@H]2C[C@H]2CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O	103267229	WVPGIRCSMXYALT-BJWYYQGGSA-N	401.572	5.412	30	1	HKEF	
Cc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@H](C)[C@H](c3ccc(C)cc3)N2C)cc1	103285037	MYJGQDAWAPCJPW-AJQZISJFSA-N	412.577	6.630	30	1	HKEF	
C=C1CC[C@H](O)[C@@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	169301110	XJPACCVLRWWBGH-LWMZGCSESA-N	416.646	5.705	30	1	HKEF	
CC(=O)O[C@H]1C/C(C)=C/C[C@H](C(C)(C)OC(C)=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]12	238778958	AFWBABPYRWHKOQ-MPHWEINCSA-N	406.563	5.280	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@]2(C)C1=CC[C@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C	255211803	GCXSMYXKPCHVRB-CXMLTNNVSA-N	424.757	9.610	30	1	HKEF	
C=C1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)(C)O)/C1=C/C=C1C[C@@H](O)C[C@H](O)C1	473097129	DAQHBFDNHXPEKA-SBXQFUCVSA-N	416.646	5.705	30	1	HKEF	
FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1	586902349	YLCNQFWOUYIQRG-UHFFFAOYSA-N	420.312	6.260	30	1	HKEF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc([N+](=O)[O-])c1	587136202	WZTSQSKTSPLGCQ-UHFFFAOYSA-N	406.804	5.778	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC#N)(c2ccc(Cl)cc2)N1	587695676	CGNSNFOLBHSPFS-HXPMCKFVSA-N	407.714	5.323	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)c(-c5ccc(OC)cc5)cc4[C@H]3CC[C@@]21C	1857641337	PDMMNTKKIKXNKN-JTWXOOQESA-N	416.561	5.591	30	1	HKEF	
O=C(O)C#Cc1ccc(OCc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1	1857768934	UOZQLFOBFLABGT-UHFFFAOYSA-N	412.363	5.267	30	1	HKEF	
CC1=C[C@@H]2[C@H](O)[C@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C	2356346106	JQVANXRIXMMSKB-YHDIBQSLSA-N	422.565	5.127	30	1	HKEF	
CCCCCCCCCCCCCCCCCC=CCCCCCCCCC(=O)O	2356505154	UMVWYTZTBMIMMX-UHFFFAOYSA-N	422.738	10.010	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356522255	BBHCCPPTUVZQEO-DVABGTOBSA-N	416.646	5.539	30	1	HKEF	
CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356548931	KRYJYWWCGAVDMO-IULSRRBMSA-N	408.670	7.929	30	1	HKEF	
CCCCC=CC#CC#CCCCCCCCCCCCC[C@H]1CC(=O)O[C@H]1CO	2356727837	WGGAPMRZFOIPLA-UIOOFZCWSA-N	414.630	6.345	30	1	HKEF	
N#CC(CCCNC(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	13556946	LCQAZTGWUZMJCK-UHFFFAOYSA-N	416.568	6.656	30	1	HKEF	
CC1=C(C)C(=O)c2cc(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)ccc2C1=O	14711287	AHEVUGGTHXXFIC-NHCUHLMSSA-N	410.642	7.994	30	1	HKEF	biogenic
Cc1ncn(C)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1	28604164	XEYFSZGPBQGJNC-UHFFFAOYSA-N	420.879	5.297	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	31761332	RUVGAOXZLPFVKY-IPTPSVHJSA-N	404.594	7.163	30	1	HKEF	biogenic,in-vitro
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)C1=C[C@@](C)(OCCCC)NC1=O	49070432	GWCZUVDYXOILJA-CJSWXPFOSA-N	413.602	5.211	30	1	HKEF	
CO[C@@]1(CC=C(C)C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(CC=C(C)C)=C1O	59774611	IRPIRROHIISGKY-AREMUKBSSA-N	424.537	5.493	30	1	HKEF	biogenic
Cc1ccc(/C(=N/O)N2[C@@H](C)CCC[C@H]2C)c(Oc2cc(Cl)ccc2Cl)n1	72103240	RZUXSNTYTUUQID-YYRXPAMISA-N	408.329	5.888	30	1	HKEF	
Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccc(Cl)cc3)c2cc1C	103278584	DQIXWUPQUMGBJF-FOKLQQMPSA-N	408.845	5.607	30	1	HKEF	
CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)O	238735393	TZRGXVRDLYKUHZ-BCXPXOMBSA-N	418.621	8.073	30	1	HKEF	
C=CCOc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587352153	NWTFIMURBVDXIN-ILBGXUMGSA-N	404.437	5.370	30	1	HKEF	
C=CCOc1cc(Br)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587505582	VBJHEICEPIKFCC-NRFANRHFSA-N	413.311	5.599	30	1	HKEF	
Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccncc2)cc1	587625257	DSLAMQDAKIXVKW-UHFFFAOYSA-N	424.319	7.074	30	1	HKEF	
CCCCCCCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O	653778450	OUCUHTPLMUHXEU-UHFFFAOYSA-N	410.510	6.391	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@]2(CC[C@@H]4CCC[C@@]45CCC[C@@]25O)C3)C1	2356359641	PICKXHSOOYKZFV-ONMXOPBFSA-N	420.681	7.907	30	1	HKEF	
CCCCCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1	14141021	SHQAZZDQGBNBSE-LEWJYISDSA-N	404.551	5.123	30	1	HKEF	
N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1	40395480	PRIRABSFUFOESD-UHFFFAOYSA-N	414.856	5.542	30	1	HKEF	
CC(C)C[C@@H]1O[C@@H]1[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	40875657	OTLGIMRBKLQCNY-ZFMAXFQXSA-N	416.646	5.491	30	1	HKEF	
CCCCCCCCCCCC(=O)Oc1c(OC)cc2ccnc3ccn(C)c1c23	44431038	BMUOPBNXDBKHPJ-UHFFFAOYSA-N	410.558	6.561	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2cc(F)cc(F)c2)c(Oc2cccc(C(C)C)c2)n1	72185941	PLBACICAJISXPT-UHFFFAOYSA-N	411.452	5.510	30	1	HKEF	
COc1ccc(/C=C2\CC[C@H](C)/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	102977034	FNEHNMVDEJMKOR-VQSSHAEESA-N	408.494	5.187	30	1	HKEF	
CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	104070747	DFQJBNIFRDJKJV-VZFXBBDVSA-N	401.934	6.128	30	1	HKEF	
C=C(C)[C@H]1CC/C(C)=C\CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O	169342378	RIXLTYIHFJVDGY-UQFGJKCYSA-N	404.547	5.058	30	1	HKEF	
C=CC[C@H](C(=O)OCC)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587363768	USAFKKQORHUFLK-SFHVURJKSA-N	401.462	5.879	30	1	HKEF	
C[C@@H](C(=O)O)c1c(-c2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626642	VOUPUPVDUQQFGG-MRVPVSSYSA-N	419.296	6.200	30	1	HKEF	
CCCCCCCCCC/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587820775	QXTHSRNAXZFJQJ-VSADUAAZSA-N	410.415	7.251	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2nc(-c3ccc(O)cc3)no2)c1	587905114	LLTBTELZLQYIHL-UHFFFAOYSA-N	402.837	5.171	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2c(C)oc3cc(O)ccc3c2=O)cc1	587906762	RPBQAKHWNPOXDF-UHFFFAOYSA-N	416.860	5.536	30	1	HKEF	
CCCCCCC[C@H](C(=O)OCC)[C@@]1(C)c2cc(OC)ccc2CCN1C(C)C	962093219	PJHKRMMNRLOKHZ-RDGATRHJSA-N	403.607	5.717	30	1	HKEF	
CCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=O)=CC[C@H]32)C1	2356746884	XWPFMVUGKIJWQK-DSSWULFBSA-N	414.630	6.647	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)c1cc(CCC(=O)O)n(C)c1	43352350	TYCLWESNHRKZAR-UHFFFAOYSA-N	419.650	7.487	30	1	HKEF	
COc1ccc(C(=O)/C(=C\c2ccc(OC)c(O)c2)Sc2ccc(F)cc2)cc1	64499438	XQFLNBXTSGPDHN-HYARGMPZSA-N	410.466	5.565	30	1	HKEF	
Cc1c(Cc2ccccc2)sc(/N=C\c2ccc(Br)s2)c1C(N)=O	101416740	HNHXIZFLIURXEM-FBHDLOMBSA-N	419.369	5.321	30	1	HKEF	
C=C[C@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@H](C)CCC=C(C)C	102191786	JCWJDRJIYCBBNM-FQXFZFBGSA-N	410.730	10.317	30	1	HKEF	
C[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)CC(=O)O	238753692	WUHBKBIVPOXWMM-FIGKPWBLSA-N	410.598	6.214	30	1	HKEF	
CCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCC(=O)OC	238761180	YUWANOAKLVPZPZ-HAZWQPCJSA-N	406.695	9.094	30	1	HKEF	
CCCCCCCCc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521261	DVYHRJAOPPCHEO-MUUNZHRXSA-N	404.594	7.349	30	1	HKEF	
C#CCn1c(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587755814	QSLLZMPVOUJJJN-WHEQGISXSA-N	411.318	5.108	30	1	HKEF	
CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587881490	ZHVCBYNCVRYZTK-UHFFFAOYSA-N	410.728	5.146	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2nccc(Cl)c2c1	587896728	XOELKIMERNPEPS-UHFFFAOYSA-N	421.686	5.045	30	1	HKEF	
Cc1ccc([C@]2(c3ccccn3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963199674	COYGIHHPRWILBB-XRKRLSELSA-N	415.540	5.805	30	1	HKEF	
O=C1C=CN2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@H]2C1	1857616140	HUMHWQWECPSRIZ-RUZDIDTESA-N	411.501	5.230	30	1	HKEF	
C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)C1	1857618820	XEZUUIUSFPXVGT-ZEQRLZLVSA-N	418.472	5.023	30	1	HKEF	
C=C(CC[C@@H](C)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356384067	KMZZTLKNPDAWBH-JAFQAJIXSA-N	400.691	7.635	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]12C	2356446589	ALSQTPXUYSDIIY-DFBXNBIUSA-N	424.713	8.233	30	1	HKEF	
CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356467621	XWHBTBBUPBKDBB-FHWALSNQSA-N	424.669	7.188	30	1	HKEF	
C=C(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	27847106	CZLBJZKBYDOYSD-PBJLWWPKSA-N	410.686	8.009	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[C@@H](O)P(=O)(O)O	38153226	MZENGNOXTCCUDF-YUQDSPFASA-N	419.543	5.026	30	1	HKEF	
O=C(Nc1cc(Cl)ccc1Cl)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574369	GWUWEQOACQNLOX-UHFFFAOYSA-N	408.047	5.605	30	1	HKEF	biogenic
CCc1cccc(N/C(=N\O)c2ccc(C)nc2Oc2cc(Cl)ccc2Cl)c1	72180781	UHGLZEUVOUKAEU-UHFFFAOYSA-N	416.308	6.299	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC	86050747	KRYSBUCJNMQZAY-UHFFFAOYSA-N	422.738	9.527	30	1	HKEF	endogenous,in-man
COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12	103543869	XEPKXXIFUSUQAU-QVDHCRFMSA-N	419.521	5.474	30	1	HKEF	
N#Cc1cc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2cc1C(F)(F)F	587135266	WLXQJQIPFJIVPS-UPHRSURJSA-N	403.232	5.319	30	1	HKEF	
C=C(Cl)COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587677962	BJRHOABYWARSNW-XCLFUZPHSA-N	424.741	5.517	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2cc(C#N)c(C#N)cc2cc1Br	587907869	RBCJSCVDNBKFHQ-UHFFFAOYSA-N	421.681	5.407	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C)cc2[nH]1	587965110	NQKWYIZNGDVFMO-MBIYAXEPSA-N	406.614	6.808	30	1	HKEF	
Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2F)cc1	653686939	YDLBUSRSZRCDJN-UHFFFAOYSA-N	401.485	5.113	30	1	HKEF	
C=C1C(=CC=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	1857578840	GMRQFYUYWCNGIN-ZVUFCXRFSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC(C)C	2356331989	XXUPXHKCPIKWLR-NAVOZUGXSA-N	424.622	5.122	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC	2356484657	CSTHWUUMHMZMTM-UOIFOVNYSA-N	412.702	7.945	30	1	HKEF	
C=C[C@H](C)[C@@H](CC)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356512780	DPYKOZVWDOMMAH-HBJJXLPESA-N	412.702	7.801	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356596545	NFSVGWISRPLYOZ-OTDNOLJRSA-N	418.662	5.571	30	1	HKEF	
CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356806047	ZZMRDTYTBABIOX-WKDDSVOISA-N	414.630	5.459	30	1	HKEF	
C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc(C#Cc2ccccc2)c1	13813973	WLLOAMLICPWKSE-BWUJXXCWSA-N	417.552	5.998	30	3	HKEF	
CC(=O)[C@@]12O[C@@H](c3ccco3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	13651843	KFWQVULWJVNYFA-QSNVUPPFSA-N	424.537	5.163	30	1	HKEF	
CCCCCCCC(=O)O[C@H]1C[C@@H](/C=C/CO)CC[C@H]1OC(=O)CCCCCCC	43100634	WQNGSAHMWUOFLN-JVYTUTJDSA-N	424.622	5.880	30	1	HKEF	
CCCCCCCCCCCCCCCCNC(=O)/C=C1/OC(=O)N2CCC[C@@H]12	44181745	RKUSYCBUETYWSV-MRJHHRETSA-N	406.611	6.082	30	1	HKEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1Cl)N(C)[C@@H]2c1ccccc1Cl	71316674	FOHLMNPQRSAXOG-NEAWWFDSSA-N	403.353	6.140	30	1	HKEF	
CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2Br)C1=O	102964707	XNZYXUHFOXJEJV-CYBMUJFWSA-N	418.331	5.481	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H]1c1ccc(O)cc1	103898796	MZGBGALSLUYVOE-NTKDMRAZSA-N	415.489	5.323	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	118936910	NEYDVBKPEQZSBX-QAZOPFEASA-N	412.702	7.779	30	1	HKEF	endogenous,in-man
C[C@H](C/C=C\C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	139229122	VSWSSOSCEINXCA-BVHNUHMCSA-N	414.630	5.459	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](C/C=C(/C)CC/C=C(/C)CCCC(C)(C)OC)[C@H](C)C1=O	238781535	CLKKJHWIJFQRRW-KNRPBHANSA-N	422.606	5.345	30	1	HKEF	
CCCCCCCCCCCCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587207786	VUPQDGAHTHFNLJ-UHFFFAOYSA-N	413.605	8.300	30	1	HKEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1c2nc2cccc3c2c1CC3	587214670	CUHNCGLLIZUDHY-OTANUDIOSA-N	411.545	5.058	30	1	HKEF	
COc1ccc(C=Nc2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1	587428901	MZNXFORMRCKAAJ-GJZUVCINSA-N	413.473	5.117	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C(=O)O)c2ccccc2)c(F)c1	587916581	OCNMTWHUIZLQDS-QFIPXVFZSA-N	410.828	5.092	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC/C=C(C)/C=C/C(=O)OCc1ccccc1	653739778	QSFSZLNBSIRZGP-YYWPGVCFSA-N	402.534	6.624	30	1	HKEF	
CN(C(=O)OC(C)(C)C)C(C)(C)[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963186012	FKOXRZLNBOOIEF-XZOQPEGZSA-N	419.569	5.496	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)O[C@@H]1O	2356518013	BSFHWMNYTJRBTJ-KSJLGPNYSA-N	402.575	5.064	30	1	HKEF	
C=C[C@H](C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356544573	UMHJCXIQRFCNLE-UPFZTGFUSA-N	414.718	7.881	30	1	HKEF	
CCCCCC[C@H]1CC[C@H]2CC3=C(CCC[C@@H]4CCNC(=N)N4)C(=O)C[C@]31C2(C)C	2356606603	WLDMEKAHOYZAFN-QBKLZVOZSA-N	413.650	5.725	30	1	HKEF	
CC(C)[C@@]1(CC[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1	2356795158	IJWJUZNRYAPRKH-TUDBYFQPSA-N	414.674	6.768	30	1	HKEF	
C=CCN1[C@H]2CC[C@@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(OC)c1)C2	26189451	YLFACYIHAHJLHP-PSWAGMNNSA-N	416.565	5.060	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC(=O)O)CC(C)C	36177773	AUGDTKJBFCDZHS-QHCPKHFHSA-N	411.671	7.254	30	1	HKEF	
CCC[C@@H]1C(C(=O)SCC)=C(C)NC(c2cccc(Cl)c2)=C1C(=O)OCC	40835137	MVYPQGFTSZIQOS-MRXNPFEDSA-N	407.963	5.187	30	1	HKEF	
O=C1Nc2ccc(F)c(F)c2[C@@](CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F	58590744	MDQWWLFECZBWGW-QGZVFWFLSA-N	424.291	5.413	30	1	HKEF	
CC1(C)C=Cc2c(OCc3ccccc3)cc(O)c(C(=O)/C=C/c3ccccc3)c2O1	96929777	SMVRMMJEMFNWSJ-BUHFOSPRSA-N	412.485	6.052	30	1	HKEF	
Cc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)N=C3C2=C(O)c2ccccc23)cc1	103541574	GJRCAEHWXCVZLS-HXOBKFHXSA-N	407.469	5.858	30	1	HKEF	
CCCCCC[C@H](O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	195383932	KIFOOZXIDKFEPQ-MIAYPKIGSA-N	416.602	5.242	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@H](C)CC	238756016	VUCSGXLDWDZJMJ-LKDYMMPKSA-N	402.575	5.774	30	1	HKEF	
COc1ccc(/C(=N\OCCN2CCCCCC2)c2cccc3ccccc23)cc1	299825106	WILIFMHBJQWGJZ-CYYJNZCTSA-N	402.538	5.493	30	1	HKEF	
Cc1cc(N)ccc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883406	JVCBXSLJFZAGCG-UHFFFAOYSA-N	423.343	5.261	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[nH]c1ccccc12	587885526	MTKBBPUPMHGDPV-UHFFFAOYSA-N	407.300	5.338	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)c(Cl)c1N	587900453	QBRCXWUZJCVRRR-UHFFFAOYSA-N	405.506	5.400	30	1	HKEF	
CCOC(=O)C[C@]1(CC2CCC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963207447	QPFYJNGYFVRNKC-AZGAKELHSA-N	402.538	5.148	30	1	HKEF	
COc1ccc(CC[C@@]2(c3ccccc3C#N)NCCc3cc(Cl)ccc32)cc1	963391241	QSSUJKHUXGICFH-VWLOTQADSA-N	402.925	5.242	30	1	HKEF	
CC(C)=CCCC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O	2356561885	ITPMCPADGKSIBU-VWLOTQADSA-N	410.598	6.518	30	1	HKEF	
CCCCCCCCCC=CCC=CCC=CCC=CCCC1=C[C@@](C)(O)OC1=O	2356565964	RXCSTBWNEQFOHO-MHZLTWQESA-N	414.630	7.494	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C=O)[C@H]3CC[C@H]4[C@](C)(CC[C@@H]5C(C)(C)CCC[C@]54C)[C@]3(C)CC[C@H]12	2356601360	TWUZFIHVFUZPDD-ULQMBRTRSA-N	424.713	8.233	30	1	HKEF	
C=C(C(=O)O)[C@@H]1CC[C@@H](CCCC(C)=CCCC(C)=CCCC(C)=CCO)CO1	2356665365	DDMJOFRBTNPRLF-RPWUZVMVSA-N	404.591	5.984	30	1	HKEF	
COC1=C/C(=C/C(=C2/Nc3ccccc3S2)c2nc3ccccc3s2)C=CC1=O	13121749	OWECSDJFVSESKW-ISXBQHCWSA-N	416.527	5.778	30	3	HKEF	
C=C1CCCC(C)(C)[C@@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	14825113	VCPZVNMTXCALPA-MRXNPFEDSA-N	422.477	5.207	30	1	HKEF	biogenic
CCCCCC/C=C/CCCCCCCCCCO[C@@H](CC(=O)O)C[N+](C)(C)C	32790513	FYTSXCMSQVVSOE-LTDXDOBXSA-O	412.679	6.590	30	1	HKEF	in-vivo
CCN(CC)CCNc1nc2c(Nc3cccc(C#N)c3)c3ccccc3nc2s1	40395462	YAMIZGHRJRLKRT-UHFFFAOYSA-N	416.554	5.213	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCC	43379668	VOOVQMDKNDAOJU-KAYWLYCHSA-N	412.743	8.720	30	1	HKEF	endogenous,in-man
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC[C@H](C)O)C[C@@H](O)C(=C)[C@@H]1O	66251796	CGIFZQFZDNOVMX-CLHYKEJNSA-N	414.630	5.481	30	1	HKEF	
CCCCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)CC	96932779	LVKZUNYWQSWEDX-UHFFFAOYSA-N	419.740	5.874	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	255215475	HHXYJYBYNZMZKX-WIOJXRTNSA-N	410.730	9.054	30	1	HKEF	
C=CCc1cccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)c(F)c3)[nH]c12	587144205	UXIXMGNYRKLOIV-UHFFFAOYSA-N	402.425	5.471	30	1	HKEF	
CCCc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587338987	QWRJHFOQIXIDIQ-AHWVRZQESA-N	415.464	5.652	30	1	HKEF	
C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OCCC	587440364	GNJHIXXIZDQVCS-NTKDMRAZSA-N	408.494	5.100	30	1	HKEF	
O=C(c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F	587625671	ISHGCMWOPVXRBT-UHFFFAOYSA-N	417.149	5.969	30	1	HKEF	
C[C@]1(c2nc(C(F)(F)F)cs2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963193156	ROZMBEVOIIZHAK-GHTZIAJQSA-N	413.468	5.548	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@@H]1C	2356341627	SYNMJXGOQICKSJ-VIAFMLIRSA-N	420.681	7.929	30	1	HKEF	
C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356394440	CFOXQEZGDCZKBP-UMFRNBRTSA-N	410.686	7.987	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	2356471145	PRYIJAGAEJZDBO-CMLATAPCSA-N	402.663	6.600	30	1	HKEF	
CC[C@H](C)C[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356546157	BSQFDRHCLGWIGE-JZXOWHBKSA-N	414.586	6.536	30	1	HKEF	
CCCCCCCC[C@@H](O)/C=C/c1cccc(C[C@H](O)c2cccc(C(=O)O)c2)n1	36189788	RCRCLEWESDDZHO-DYQZOYDYSA-N	411.542	5.181	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[P@@](=O)(O)OCC[N+](C)(C)C	44405210	RAVBWVAACCEHFY-UHFFFAOYSA-O	420.639	7.156	30	1	HKEF	
CCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CO)N=[N+]=[N-])cc1	96269468	IUICHFFRDGVCQT-APHAIJBRSA-N	409.467	5.255	30	1	HKEF	
C=C(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)C(C)C	152913699	MWHOVZWWDCJZFC-HRJGVYIJSA-N	414.718	7.881	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@H](C)[C@@H](C)CCC	169622704	BLKMUFZZRQILHN-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
C=CCO[C@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885141	WUIYPRBPPDYUCF-JOCHJYFZSA-N	416.348	5.358	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c1ccccc1n2Cc1ccccc1	587909474	XOPPVEJBPJLYSS-UHFFFAOYSA-N	421.927	6.905	30	1	HKEF	
CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)CC[C@@H]1OC1(C)C	2356574048	LMVCGMIGVKSDEQ-IBGZPJMESA-N	406.950	6.045	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@@H]4[C@H](C)C[C@]5(OC)O[C@H](OC)C(=CC[C@@H]3[C@@H]12)[C@@H]45	2356618550	YYCGJHMXNRCONF-MHPFGRGSSA-N	414.630	6.349	30	1	HKEF	
CC1=C(O)C(=O)c2cc(O)c3c(c2C1=O)O[C@H](C)[C@]3(C)CC=C[C@@]1(C)CCC[C@H]1C	2356795258	LTKNEPBXTHRBMC-FFNIIXIMSA-N	410.510	5.414	30	1	HKEF	
C=C1[C@H]2CC=C3C4=CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O	2356799911	PKYJPPOQFRPJQK-AOOGUIQJSA-N	410.686	7.721	30	1	HKEF	
CCCCCCCC[C@@H](O)CCc1cccc(C[C@@H](O)c2cccc(C(=O)O)c2)n1	36189801	GDESJWQAEUKLKR-DNQXCXABSA-N	413.558	5.100	30	1	HKEF	
CON=C(c1ccccc1F)c1ccccc1COc1ccc(C(F)(F)F)cn1	472819480	UWSAWGMPRUXOIX-UHFFFAOYSA-N	404.363	5.217	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)Nc2ccc(Cl)cc2)c1	587902097	JNIZBTKMKSGRRN-UHFFFAOYSA-N	412.272	5.360	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356522257	BBHCCPPTUVZQEO-JXYVIMMBSA-N	416.646	5.539	30	1	HKEF	
Cc1cc2nc3c(C#N)c(-c4ccccc4)cc(Nc4ccc(Cl)cc4)n3c2cc1C	1654905	FMROIAUBQROLMQ-UHFFFAOYSA-N	422.919	7.040	30	1	HKEF	
CCOCCC/N=C(\O)c1cc(Sc2ccccc2Cl)nc2ccccc12	3655148	YGFQAQAFHFEKJX-UHFFFAOYSA-N	400.931	5.771	30	1	HKEF	
CC[C@H](C)N(/C(O)=N/S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C)[C@H](C)CC	13747446	KBGUQZQTWFNGBK-CALCHBBNSA-N	412.596	5.370	30	1	HKEF	
CCOC(=O)c1cnc2c(CC)cc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1	29344076	NSNDSEKEKIUIAV-UHFFFAOYSA-N	423.900	5.120	30	1	HKEF	
CC[C@H](C)[S@@+](C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	45354407	OCRTYJMGABYGRT-MTRFJEQGSA-N	419.739	6.609	30	1	HKEF	
Cc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3ncncc3C2=O)c1	73223744	ZJMGPUHHKINGTQ-UHFFFAOYSA-N	404.516	5.269	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1Br	103542287	BAVYPRPLVPJDSO-YMNYDYPGSA-N	424.294	5.421	30	1	HKEF	
CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1	103995573	IIGHTMRGLSNADH-UUZBPDLYSA-N	417.546	5.566	30	1	HKEF	
Cc1cc(Cl)ccc1OCCCc1nc2cc(C#N)cc(Br)c2[nH]1	587066311	KYAZFDSUEUEVMD-UHFFFAOYSA-N	404.695	5.171	30	1	HKEF	
C[C@@H](c1nc2cc(F)c(F)c(F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129826	LRYCKCYQHQDTRV-VKHMYHEASA-N	400.685	5.315	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)c1ccc(Br)cc1)CC2=O	587458057	PJGGNVJNHHNDSK-UTKZUKDTSA-N	414.299	5.138	30	1	HKEF	
CCCCCCCCCC/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587820774	QXTHSRNAXZFJQJ-FKUVOPGZSA-N	410.415	7.251	30	1	HKEF	
CCCCCCCC[C@@]1(c2ccnc(Cl)c2)NCCc2c(C(=O)O)cccc21	963119267	DGZMFKMIMORVSP-QHCPKHFHSA-N	400.950	5.573	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCOc1cc(O)c(Cl)cc12	963194759	UEUYBJKDECSWIG-RCZVLFRGSA-N	416.908	5.195	30	1	HKEF	
C=C1C(=O)O[C@H]2c3c(C)c(OCc4ccc(OC(F)(F)F)cc4)cc(C)c3CC[C@@H]12	1772642145	VBDHMTSVCRKHJX-GHTZIAJQSA-N	418.411	5.498	30	1	HKEF	
CCCCCCCC(=O)CC[C@H]1[C@H](CC=CCCCC(=O)OC(C)C)[C@H](O)C[C@H]1O	2356331988	XXUPXHKCPIKWLR-CJRSTVEYSA-N	424.622	5.122	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@](C)(O)CCCC(C)C	2356399866	IQEQEOBGZMEDBQ-HYFAGJRRSA-N	400.647	6.734	30	1	HKEF	
COc1ccc2c3c(c(=O)oc2c1)[C@@H](C)[C@](C)(CCC=C(C)CC(=O)C=C(C)C)O3	2356574519	CFWNWDVCOMJDMK-NSYGIPOTSA-N	410.510	5.708	30	1	HKEF	
CC(C)CC=C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356675182	JUZXKNNBWSNFMV-QYQOFFCXSA-N	414.630	5.316	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356745350	UPVQGMIOQKFPCI-QGXGIMFHSA-N	412.658	6.590	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1	43705844	FDIAQFIWISNAQO-UHFFFAOYSA-N	403.651	8.448	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(C)cc(C)c2)cc1	72185635	YABIWMZXOWVDMP-UHFFFAOYSA-N	407.539	5.447	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@@H]3[C@@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C1=O	85743038	LHXQBDMMENBRBK-VBDLMAEQSA-N	408.582	5.629	30	1	HKEF	
C[C@@H]1/C(=N/N=C/c2ccccc2[N+](=O)[O-])C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	103272489	BCDBRIKLZWOIIR-GMXLZVASSA-N	412.493	5.482	30	1	HKEF	
CCCCCCCCCCC[C@H](Cc1c(O)c(OC)cc(O)c1C=O)OC(C)=O	143490677	YGCZLNCYLTXJRW-GOSISDBHSA-N	408.535	5.314	30	1	HKEF	
CC(C)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1	221207946	LGZSAVXHAZEUEO-CCEZHUSRSA-N	406.489	5.248	30	1	HKEF	
Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	253652218	WUNMBKZCFMYMGS-BFHHXVSESA-N	413.561	6.961	30	1	HKEF	
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(C#N)cc1	299829897	VSRXXKHITYLXGA-XATKJWQFSA-N	424.629	7.166	30	1	HKEF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc(C#N)cc(Cl)c4[nH]3)ccc12	586918863	RMTXBDXDPXRFDC-UHFFFAOYSA-N	407.857	5.116	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(Br)c(C)c(C)c2[nH]1	587228541	SCGNAAGUZOCYRU-UHFFFAOYSA-N	408.384	5.352	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)/C=C/c2ccccc2)c(C)c1	587902121	KTULMOQVVZASEZ-XNTDXEJSSA-N	401.893	5.709	30	1	HKEF	
COc1cc2c(cc1OC)[C@H](c1ccc(-c3cccc(C#N)c3)s1)N(C)[C@@H](C)C2	962619576	FLZRQKWGKDDDAH-IZHWHUGBSA-N	404.535	5.270	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(Br)ccn1	963192361	JDACRSKQLVDHMR-FCHUYYIVSA-N	404.311	5.056	30	1	HKEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc(C(C)(C)C)cc1	1857547592	LLJKEOWCQDZFFR-PXWZRECTSA-N	400.603	5.495	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1OC	1857656589	BIRVXXDQBHQYPD-IUBLYSDUSA-N	403.305	6.231	30	1	HKEF	
C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1)CO2	2356611453	XLBUATZZGZPIMA-GBESFXJTSA-N	406.478	5.178	30	1	HKEF	
C[C@]12C=CC(=O)[C@@]3(C)C1=C(OC2)C(=O)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13	2356674546	MHHWKYUSJKVZMV-ZUEMVNHCSA-N	404.506	5.134	30	1	HKEF	
C=C(C)C(=O)CC[C@]1(C)C=Cc2c(cc(C=Cc3ccccc3)c(C(=O)O)c2O)O1	2356675269	NLDLSPIJXBWWOD-VWLOTQADSA-N	404.462	5.351	30	1	HKEF	
CCCCCCC=CCCCCC[C@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	2356852770	QTGKGDHYIXMOSD-GOTSBHOMSA-N	417.590	5.027	30	1	HKEF	
O=C1C=CC(=O)c2cc(Sc3ccccc3)c(=O)c(Sc3ccccc3)cc21	1634944	FGRXJKKXKLHCFB-UHFFFAOYSA-N	402.496	5.284	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	5758824	VUCDSTCRVYGRSG-ZAAZJSNSSA-N	400.647	6.568	30	1	HKEF	
C=CC(C)(C)c1cc(O)c2oc3c(ccc4cc(C(C)(C)OC)oc43)c(=O)c2c1O	15252053	OZJCGTVVJDALBR-UHFFFAOYSA-N	408.450	5.449	30	1	HKEF	biogenic,in-vitro
COc1ccccc1CN(Cc1cccc(C#Cc2ccccc2)c1)C(=O)NC(C)C	66074987	DRJNETDKJRDGBN-UHFFFAOYSA-N	412.533	5.215	30	1	HKEF	
C=CC/C=C(/C)c1ccc(C2=N/C(=C\c3ccc(CCCCC=C)[nH]3)C(OC)=C2)[nH]1	89455525	JAVZYQQZNLBDKH-BPMAECRBSA-N	401.554	6.595	30	1	HKEF	
C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1OC(=O)NCCCC	169315852	NFTZGUMCDSVLSN-OCKZVTETSA-N	415.574	5.926	30	1	HKEF	
CC(=O)CCCCCCCC[C@H](C)CCCCCCCCCCCCCCCC=O	169622791	LQMBZUIUMTXIQA-HHHXNRCGSA-N	422.738	9.383	30	1	HKEF	
C=C(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)[C@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255213550	GRBHNQFQFHLCHO-DCSQKITESA-N	424.713	8.233	30	1	HKEF	
CCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)CCCCCC	299869708	VFGNWJUCUROIHK-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
O=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2cc(Br)ccc2o1	473153083	YJUGLPAJJSQJPG-CSKARUKUSA-N	419.298	5.427	30	1	HKEF	
N#Cc1nc(Cl)cc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159409	OVSLLBYBKNAEFL-IBGZPJMESA-N	413.239	5.444	30	1	HKEF	
C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(C)C	587598437	XSDUVALNFNBKMF-ZEQKJWHPSA-N	416.473	5.611	30	1	HKEF	
COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2[C@H](C)C#N)cc1	587626358	SQERVZGKUVHCOZ-SNVBAGLBSA-N	412.333	6.508	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2ccccc2Cl)N1	587700730	WGWKESYRITYOJA-WQBCIRTESA-N	407.714	5.298	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NCc2ccccc2)cc1F	587915190	KALYMJQUFIWLDN-UHFFFAOYSA-N	410.832	5.408	30	1	HKEF	
O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1	1857571424	GRKNLMXQUPJNQM-UHFFFAOYSA-N	416.424	5.627	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC2=CC[C@H](C3=CC(=O)OC3)O[C@H]2O)CCC[C@@H]1C	2356306266	IWSBUGLBMZTQNJ-WUBOSGNUSA-N	400.559	5.393	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)CC(C)=O	2356586652	JOPYJNRQQOWTHX-UHFFFAOYSA-N	406.695	8.913	30	1	HKEF	
CC(C)=CCC(=O)C(C)=CCCC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1	2356595940	YCNIACRSUOOPLQ-MHZLTWQESA-N	410.598	7.163	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC=CCCCCCCCC(=O)O	2356669592	HNRCRTUMPOEQGL-UHFFFAOYSA-N	422.738	10.010	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3	40165491	MHYWFGFPMGLYBL-NUESBDPTSA-N	414.674	6.958	30	1	HKEF	in-vitro
CCCCCCCC/C=C/CCCCCCC[C@H]1CC[C@@H](COP(=O)(O)O)O1	43504104	FBLVGOZJTFGDMJ-UPYVZJKUSA-N	418.555	6.681	30	1	HKEF	
C=C1C=C2[C@@]3(CCC4(CCCC4)[C@@H]3CO)CC3(CCCC3)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C	85545184	NVJJHEZLHOXYFY-ZEKZTEPWSA-N	408.670	7.310	30	1	HKEF	biogenic,in-vitro
CCCCCCCCC=C=CCCCCCCCCCCCCCCCCCC	86046281	MUPAZRIULKNQAA-UHFFFAOYSA-N	404.767	11.100	30	1	HKEF	
O=C1CCCCCCCCCC/C(=N\OCc2ccc(Cl)cc2Cl)CCN1	103171467	GPHRGZVVHJUVID-NCELDCMTSA-N	413.389	6.287	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C	119247239	NFRXSIOHGADFRG-UBWAPJCPSA-N	424.713	8.233	30	1	HKEF	in-man
CCCC/C=C\CCCCCCCCCCCCC/C=C/C(=O)/C=C/COC(C)=O	238776299	FGINVPVUHLWYAS-HUBLCRTDSA-N	418.662	8.049	30	1	HKEF	
CCC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	299865057	NCAWQFVILRWVLE-RUZDIDTESA-N	413.561	6.327	30	1	HKEF	
N#Cc1nc(Cl)cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587110223	PGKWMWLAGUXBQW-UHFFFAOYSA-N	404.701	5.111	30	1	HKEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)c3nc4cccc5c4c(c3C[C@H]12)CC5	587214673	CUHNCGLLIZUDHY-PKWQLWMSSA-N	411.545	5.058	30	1	HKEF	
N#Cc1cc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2cc1C(F)(F)F	587503752	CPHDOPVFARGSGS-OAQYLSRUSA-N	410.395	5.644	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(/C=C\C(=O)c2ccc(O)cc2)c1	587901965	CAEDLSNAAODFLV-WQLSENKSSA-N	418.876	5.359	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(C)cc2[nH]1	587964778	HXLXAQBRCBHLPK-UZOVGKRBSA-N	420.641	7.116	30	1	HKEF	
Cc1cc2c(cc1Cl)[C@]1(C=CO2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188543	KFGGYUQZNJWWEK-AHWVRZQESA-N	412.920	5.921	30	1	HKEF	
C=C1[C@@H](N(C)C(C)=O)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)NC)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356634972	QRGMKTWJOOKJNO-ILKVWOQQSA-N	412.662	5.410	30	1	HKEF	
O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3cc(-c4ccccc4)ccc3o1)N2	61944473	GCGNFYVCXLTUEU-UHFFFAOYSA-N	412.493	5.186	30	3	HKEF	
C/C(=N/O)c1cccc(Nc2nc3ccc(Cl)cc3c3[nH]c4ccccc4c23)c1	5597232	XWLBCQQXNSTOCR-QDTIIGTASA-N	400.869	6.465	30	1	HKEF	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2	13635111	KMYSTACCJFWPNY-XJABCFGWSA-N	415.985	5.046	30	1	HKEF	
COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](Cc2ccccc2)CC1(C)C	26822403	WJHAGGKJQWLGQN-RHAMXLLASA-N	418.577	6.339	30	1	HKEF	
Cc1ccc(/C=C/C(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1	40422907	SWJSJEGYCDILIG-GIDUJCDVSA-N	406.938	6.353	30	1	HKEF	
CCCCCCCCC[S@@](=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1	43381947	WOCSKTREXCZPDR-LJAQVGFWSA-N	406.595	6.669	30	1	HKEF	
CCCCC#CCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC	49145735	RMFFNQOMKRRTMU-JQIJEIRASA-N	421.493	5.008	30	1	HKEF	
C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12	71330210	HNGMUJGQCGQWFH-UHFFFAOYSA-N	422.477	5.255	30	1	HKEF	biogenic,in-vitro
CC(C)(O)c1ccccc1-c1ccc2[nH]c(C#Cc3ccc(C(F)(F)F)cc3)nc2c1	117147809	SUKMTWBHAUNRSW-UHFFFAOYSA-N	420.434	5.876	30	1	HKEF	
O=C1CC2(CCCC2)CC2=C1[C@@H](C1C(=O)CC3(CCCC3)CC1=O)c1ccccc1O2	169720946	XVXPDHYFKLPDJW-HSZRJFAPSA-N	418.533	5.449	30	1	HKEF	
C=C(C)[C@@H]1CCC2=CC[C@]34C(=O)O[C@@]21[C@H]3CC[C@@H]1[C@@]2(C)C=CC(C)(C)[C@@H]2CC[C@]14C	255201296	BZFKKRJTOPVBDI-PUJCFMQKSA-N	406.610	6.629	30	1	HKEF	
CCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1	261100408	GEOZVEILQGZHSF-KIQACKJLSA-N	413.591	5.066	30	1	HKEF	
O=C(c1cccc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587630218	WBLRGEQAMXCQMO-UHFFFAOYSA-N	409.688	6.229	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1	587921112	SSZASEJZWASVCV-UHFFFAOYSA-N	408.862	5.289	30	1	HKEF	
CCCCCCCCC[C@@H](C)[C@@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1	653821667	KPKDJUQXQCVKAW-WZONZLPQSA-N	421.602	5.030	30	1	HKEF	
Cc1ccc([C@@]2(c3ccccn3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963199671	COYGIHHPRWILBB-PXJZQJOASA-N	415.540	5.805	30	1	HKEF	
CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OCC)c1O	1857559100	KOAJMOPBTDYVNJ-UHFFFAOYSA-N	419.654	6.815	30	1	HKEF	
C=C(CC[C@@H](CC)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356390262	VQGJAGVSEUHKEJ-OXCRDBJQSA-N	414.718	8.025	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=NO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356529645	OHVJEOXDVIFIPO-INBSLDCHSA-N	413.646	7.037	30	1	HKEF	
CCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	3834071	GLIFUSMUFJYVMG-ZZIIXHQDSA-N	421.581	6.611	30	1	HKEF	
Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccc(Cl)cc3)nc2)c[nH]1	64573690	DHALORJBVIEEDF-UHFFFAOYSA-N	408.263	5.984	30	1	HKEF	
Cc1cc(Oc2ccc(/C(=N/O)NCc3cc(F)cc(F)c3)cn2)cc(C(C)C)c1	72102947	PPMHWKICKOWARY-UHFFFAOYSA-N	411.452	5.510	30	1	HKEF	
CC(C)=CCc1cc(/C(O)=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O	102943537	FFPFIAFZJXSGDK-XKZIYDEJSA-N	408.494	5.603	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21	255271102	UCFODWZMIGVIHI-KXHIAROSSA-N	412.702	7.635	30	1	HKEF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587150211	LEJNLJPAEOMDDB-ZETCQYMHSA-N	410.264	6.019	30	1	HKEF	
C=CCOc1cccc(O)c1-c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587362867	MMBTVLDUYAXUIG-UHFFFAOYSA-N	423.468	6.594	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(F)c(C(F)(F)F)c1)CC2=O	587462787	SWGSOQBZVWHZKH-FQEVSTJZSA-N	407.363	5.277	30	1	HKEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@]4(C)CC(=O)c5ccc6c(c5O4)CCCC6)[C@@H]3C[C@H]12	587535563	LHDXLJRTCAVXNX-CXDHQSPESA-N	420.549	5.213	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#Cc2ccccc2)cc1	587602586	KDFRZJILHJCTBB-LEAFIULHSA-N	418.448	5.495	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1/C=C/c1ccc2cccc(O)c2n1	587901587	JSHKGOLYJYRYHD-SDNWHVSQSA-N	411.888	6.173	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(I)cc1Cl	587917412	INOQIPIZABARKH-UHFFFAOYSA-N	417.073	5.315	30	1	HKEF	
CCCCCCCC[C@]1(c2ccnc(Cl)c2)c2ccccc2C[C@H](C)N1CCC	963225671	FTQAXDDQEPDRBB-LVXARBLLSA-N	413.049	7.386	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)C=C(C)C(=O)OC	2356562537	VOFOBCHAHRPERJ-FTJBHMTQSA-N	422.738	9.420	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356575045	ZBDCBYOOVMXUHB-CNFORKTBSA-N	424.625	6.650	30	1	HKEF	
CC[C@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356604766	GBZJQQUISHXMFL-PKOBYXMFSA-N	421.537	6.179	30	1	HKEF	
CCCC=CC=C(Br)CCCCCCCC=CC#CC#CCCC(=O)O	2356787319	BIKCZVDLWJTQPC-UHFFFAOYSA-N	419.403	6.780	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=NC[C@@H](C)CC)C=C(N)C1=O	2356855000	QYFYTPSYNGJQKG-AZDFDGHFSA-N	412.618	5.900	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1	5766039	RUVGAOXZLPFVKY-OBWVVCRQSA-N	404.594	7.163	30	1	HKEF	biogenic
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1	13485442	WDJOGJXRIXJSCD-GGPAXRDESA-N	402.578	7.110	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCC/C=C/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	14191210	HICYTBSZMLQZEO-QQPJVBCWSA-N	423.682	6.218	30	1	HKEF	
Cc1nc([C@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)cs1	43022396	YXFZNSZDZKRXGZ-ZDUSSCGKSA-N	402.350	6.398	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](CN(CC)CC)NC(=O)OC(C)(C)C	43871557	LFTLIBDLSHDGHR-HSZRJFAPSA-N	412.703	7.313	30	1	HKEF	
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3	59066005	ZLQSSFNCEUGGJF-NUESBDPTSA-N	412.658	6.878	30	1	HKEF	in-vitro,metabolite
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1	66066403	DMLUIEJHSJIFBR-WLRTZDKTSA-N	409.441	5.399	30	1	HKEF	
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(F)cc1	299820156	CMYCNJMRTHPORG-UXOPJZLDSA-N	417.609	7.434	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O	299852138	NYGWBSROHUIOFJ-KTKRTIGZSA-N	404.591	6.607	30	1	HKEF	
CCCCCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882122	LZRWMPKQOUPAGP-UHFFFAOYSA-N	418.364	5.663	30	1	HKEF	
CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(=O)C(O)=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356814919	CMLZDKDAKFTMCR-ZCGBZBKESA-N	424.669	7.815	30	1	HKEF	
N#Cc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1	13475748	RCGRXJAFIJOAFV-UHFFFAOYSA-N	424.548	5.657	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO	32840853	DNULQWTYMFQUHB-UHFFFAOYSA-N	414.671	6.705	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCSC[C@H](COC)C[N+](C)(C)C	43226694	MEYAOQWUKCGTOJ-DEOSSOPVSA-N	402.753	7.170	30	1	HKEF	
N#CCCCC/C=C\C/C=C\CCCCCCCCCCCCc1ccc(C=O)[nH]1	49110234	KRMYZGQJGRVDGO-OHPMOLHNSA-N	410.646	8.247	30	1	HKEF	
CCCCCCCCCS/C=C(/C)n1c(C(=O)c2ccc(Cl)cc2)noc1=O	49878444	PXIDILNKYAUCNB-NXVVXOECSA-N	422.978	6.023	30	1	HKEF	
COc1ccc(-c2nc3ccc(OC)cc3c3c2-c2ccc(OC)cc2/C3=N\O)cc1	82149315	XWOOFPRECFIILT-IMVLJIQESA-N	412.445	5.135	30	1	HKEF	
CCOc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cccnc2)cc1	103931858	VZYMSOHEYNVAJL-JOCHJYFZSA-N	403.482	5.577	30	1	HKEF	
CCC(=O)Oc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2	169311863	TWHQRLNKVPQHKT-JXMROGBWSA-N	415.489	5.574	30	1	HKEF	
CC(C)[C@@H]1CCC2=C1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O	255222872	KLTLHPPOKSEAFC-YPBBBNSLSA-N	424.669	6.878	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC	299807273	MFINEIJGUPALCZ-LFEPYJTBSA-N	408.658	6.111	30	1	HKEF	
C=C1CC(c2nc3cccc4c3c(c2CCCC2OCCO2)-c2ccccc2C4=O)C1	587209929	XKSHYUUNDPJIPO-UHFFFAOYSA-N	411.501	5.575	30	1	HKEF	
CCCCCCC[C@H](C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)SC	587609065	UNNZXROHTLFNKU-WTNAPCKOSA-N	414.567	6.205	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)c(Cl)c2)cc1)CCC=C(C)C	653718342	HZQGSWUNNKOAIW-FTXPHJNYSA-N	400.393	8.689	30	1	HKEF	
O=C1C(O)=C([C@H](c2ccc(Cl)cc2)c2c[nH]c3ccccc23)C(=O)c2ccccc21	1772655467	CHKHITCFNJDQBB-OAQYLSRUSA-N	413.860	5.845	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(C#N)n4)c(C(C)C)cc3CC[C@H]21	1857619756	DVKLBXJBSZKNIU-NQHRYMMQSA-N	422.594	5.988	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@H]1C=CN(Cc3ccccc3F)C=C1C(C)=O)C2=O	1857631248	CNAHKYGTLNXQEV-WOJBJXKFSA-N	419.496	5.088	30	1	HKEF	
CCOC(=O)c1ccc(CCC2=C(c3ccccc3)c3ccccc3C(=O)C2=O)cc1	13443969	WIBWWEHJZJJOJK-UHFFFAOYSA-N	410.469	5.063	30	1	HKEF	
C#Cc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1	13740237	IBRMXTDZJUFYSV-FLWNBWAVSA-N	421.584	6.512	30	1	HKEF	
CSc1ccccc1[C@H]1Nc2cc(C)ccc2NC2=C1C(=O)CC1(CCCC1)C2	43012210	JAGBDJWFJCMSEX-XMMPIXPASA-N	404.579	6.473	30	1	HKEF	
CCN1C[C@@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O	43012919	YNKZIYHMIFFXTG-KRWDZBQOSA-N	422.743	5.146	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN1C(=O)C(C(C)=O)=C(C)[C@@]1(C)O	43366253	KAHZSYITYPQIAH-AREMUKBSSA-N	421.666	6.704	30	1	HKEF	
O=C(Nc1ccc(F)c(F)c1F)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F	68574874	MDLGUDVPPANNQY-UHFFFAOYSA-N	415.255	5.396	30	1	HKEF	biogenic
Cc1cc(F)ccc1NC(=O)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F	68574997	HHDAGFQRCHFGAX-UHFFFAOYSA-N	408.317	5.362	30	1	HKEF	biogenic
CC(C)N(C(=O)[C@H]1CC[C@H]2C[C@H]2CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O	103267230	WVPGIRCSMXYALT-OSYLJGHBSA-N	401.572	5.412	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	119252323	NEYDVBKPEQZSBX-WBPXRDOXSA-N	412.702	7.779	30	1	HKEF	in-man
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C	238787365	MSCWSOWKOTUZOA-UNGKGPIBSA-N	420.549	5.246	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255197243	AVFLDWQHIWZEHL-COIKZZBCSA-N	400.647	6.568	30	1	HKEF	
C=CCCCCCCCCC(=O)n1nc(-c2cc(Cl)ccc2Cl)cc1OCC	587858339	FQJWOZCYSWJRIK-UHFFFAOYSA-N	423.384	7.203	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)C)ccc1I	587917681	PSRZBCUWFNDHSS-UHFFFAOYSA-N	410.682	5.476	30	1	HKEF	
CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(C(=O)CC)cc3)C2=O)cc1OC	1772632878	OQDSFRLOTZHDND-OZNQKUEASA-N	418.489	5.433	30	1	HKEF	
CCC[C@@]1(O)C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#N)[C@@]2(C)CC[C@@H](O)C[C@H]12	1911581084	DZTJDDULZYIVGC-KNMTYTDVSA-N	401.635	5.697	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H]1CC1=CCCC=CCCCC(=O)O	2356500068	PLUYRZCFIFXPDL-RUZDIDTESA-N	404.679	9.005	30	1	HKEF	
C=C[C@](C)(O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O	2356514332	DCILUYPDJYRJOB-YBFFLARBSA-N	406.607	5.185	30	1	HKEF	
C=C(C)C(=O)CC[C@@]1(C)C=Cc2c(cc(C=Cc3ccccc3)c(C(=O)O)c2O)O1	2356675268	NLDLSPIJXBWWOD-RUZDIDTESA-N	404.462	5.351	30	1	HKEF	
Cc1ccnc(/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)c1	4794434	YOBUPGYTSUIAFH-XZOQPEGZSA-N	410.477	5.070	30	1	HKEF	
CCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1	14140972	YNKNWOLTEQUDMB-HMILPKGGSA-N	416.495	6.306	30	1	HKEF	biogenic
CCCCCCC[C@@H]1CC[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)O1	14263226	GFBFVYNCDZLMHF-KNQAVFIVSA-N	401.591	6.554	30	1	HKEF	
CCCCCCCC[C@H](C)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1	14978546	YDRMRYPPHSNJNC-KIBIPHAFSA-N	415.665	8.882	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(C)C)cc5C[C@]4(C)[C@H]3CC[C@@]21C	27425854	ZGARJBGCNNCMBV-DQPWZVEVSA-N	408.582	5.440	30	1	HKEF	
Cc1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)ncn1C	28604188	JYQVSVOKFMJLNQ-UHFFFAOYSA-N	420.879	5.297	30	1	HKEF	
C=CCN(CCC)Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C	49525737	ZHPVRRASEXVGMO-UHFFFAOYSA-N	420.523	5.767	30	1	HKEF	
CS/C(=N\C(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1	66066041	FWORXYBNBOMWJJ-UHFFFAOYSA-N	410.545	5.405	30	1	HKEF	
CCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)no1	84688864	SGNCFMRSRSBDFR-UHFFFAOYSA-N	418.493	5.637	30	1	HKEF	
N#Cc1ccn(-c2cccc(N3CCN(CCCCCCc4ccccc4)CC3)c2)c1	95583752	UVAKKIBSHAPQFH-UHFFFAOYSA-N	412.581	5.274	30	1	HKEF	
O=C1C[C@](c2ccccc2)(c2ccncc2)OC(O)=C1SCCc1ccccc1	100042961	MULOCDSGDPPMFV-DEOSSOPVSA-N	403.503	5.018	30	1	HKEF	
CC(C)CCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1	101467764	YJZAOWJLGCAVLK-RUZDIDTESA-N	410.579	6.401	30	1	HKEF	
C[C@@H](CCC[C@@H](C)C=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	118913646	YWGOKHMOJTZGBN-MLNOHDLYSA-N	418.662	5.618	30	1	HKEF	in-man
CCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCC	138515759	GKFDFPQEEBHPAD-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCCCC	169622747	FMNAUXVUDBCPGY-OIFRRMEBSA-N	422.826	11.517	30	1	HKEF	
CON=C(c1ccc(F)cc1)c1cccc(COc2ccc(C(F)(F)F)cc2)c1	472819482	XJISKRBBTTZWDT-UHFFFAOYSA-N	403.375	5.822	30	1	HKEF	
C#Cc1cccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1	586880549	NSPJDMPJTDVPNC-UHFFFAOYSA-N	423.369	5.621	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587770955	LCNVBAWOKWFLHH-DMZKTXOQSA-N	422.301	5.145	30	1	HKEF	
CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=[N+]=[N-])cc12	653692834	UIIHDWBTJXGJBH-UHFFFAOYSA-N	416.529	5.635	30	1	HKEF	
C[C@@]1(c2ccccc2N2CCOC2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963187571	IOSGVVBXVZHGMD-BDYUSTAISA-N	423.516	5.030	30	1	HKEF	
CCN(CCC#N)c1ccc([C@H]2c3cccc(Br)c3CCN2C)c(C)c1	963282866	ZHPADBRMBVOIAZ-QFIPXVFZSA-N	412.375	5.075	30	1	HKEF	
CCCCCCCCCCCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1	1857590729	CREYELPHTBKHQZ-UHFFFAOYSA-N	412.622	5.775	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356387423	SRZGQWOHBSWCAT-KSPTYWFKSA-N	424.713	8.399	30	1	HKEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@@H]3OC(=O)C(C)=CC	2356392892	SFTHOMYEOSTHOE-SBEHTTFISA-N	400.559	5.528	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@](C)(O)CCCC(C)C	2356399867	IQEQEOBGZMEDBQ-JAADNGAQSA-N	400.647	6.734	30	1	HKEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H]5C=C(O)C(=O)C5)CC[C@@]4(C)C3=CC[C@@H]12	2356440916	WICFSLQGORBGEU-AQRILTCRSA-N	412.614	5.983	30	1	HKEF	
CC(C)CC=C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356473244	YTLQRBJEPAFTKT-BRNOJKDQSA-N	412.614	5.236	30	1	HKEF	
C=C1[C@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(OCCCC)C1=O	2356647682	SNRIAYKUIORQGQ-IQGLISFBSA-N	400.559	6.150	30	1	HKEF	
C[C@]12C=CC(=O)[C@@]3(C)C1=C(OC2)C(=O)[C@@]1(C)C2=CC[C@H](c4ccoc4)[C@]2(C)CC[C@@H]13	2356674543	MHHWKYUSJKVZMV-HRVYUXEESA-N	404.506	5.134	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O	2356793012	KERIGWGQSDLUFJ-YADHBBJMSA-N	411.627	5.431	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)CC(C)C)C(=O)O)[C@@H]2CC[C@@H]1C3	14486224	ZVYOCLMPZOESDV-CINVYTOMSA-N	402.575	5.610	30	1	HKEF	biogenic
Cc1ccc(/N=C(\O)Cn2c(-c3ccccc3F)nc3ccccc3c2=O)cc1Cl	34860800	HCUPZMTZAUFOQA-UHFFFAOYSA-N	421.859	5.453	30	1	HKEF	
CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21	43543935	AMSKXPFBGSQUHE-SFHVURJKSA-N	413.989	7.777	30	1	HKEF	
CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	49112554	FLMDVQMCMIGPEK-IPTPSVHJSA-N	404.594	7.163	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC	139413980	KUDNOVFCFRUERQ-ZCIBKELESA-N	406.695	9.094	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	299804891	OHVJEOXDVIFIPO-RDOIIKGNSA-N	413.646	7.037	30	1	HKEF	
Fc1c(F)c(F)c(/C=C/c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c(F)c1F	587135185	UZQREZQSBIAEOT-OWOJBTEDSA-N	412.667	6.101	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587770956	LCNVBAWOKWFLHH-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@H]1Cc2cc(Cl)ccc2C1=O	1772633198	IRSKLJAPYHNFND-RXVVDRJESA-N	405.925	5.512	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@]34O[C@@H]3C[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C	2356340200	JUEGMZBKIWIYAP-GXLSWBCYSA-N	402.663	6.600	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356343334	MHAIQEGJDLCDNU-YOZNFZECSA-N	416.646	5.539	30	1	HKEF	
C[C@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356457701	ZCUMDOJIWYOOIK-FLPORBFWSA-N	412.614	6.112	30	1	HKEF	
C=C[C@@H](C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356761935	NIWINMARCLDUPJ-YFZPZGHRSA-N	412.702	7.801	30	1	HKEF	
O=C(/C(=C\C(=O)c1cccs1)c1ccsc1)c1ccc(Br)cc1	5852188	FZRHLFKXCZPBNU-GDNBJRDFSA-N	403.322	5.721	30	1	HKEF	
CCCCCOC[C@H]1C[C@@H](C/C(C)=N\Nc2nc(-c3ccccc3)cs2)C(=O)O1	13154724	DVUVPUFNMDMYJB-MVDHJANMSA-N	415.559	5.127	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC[C@@H](CCCC)NC(C)=O	43664326	HROLTLKCWHGGBX-AREMUKBSSA-N	411.715	7.959	30	1	HKEF	
CCCCCCCCCCCSc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1	43938659	PTZCHTRZYBTXKQ-UHFFFAOYSA-N	422.638	7.137	30	1	HKEF	
CC(C)(C)CC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574987	YJXKZTDDOCFPBN-UHFFFAOYSA-N	424.307	6.127	30	1	HKEF	biogenic
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@]5(CC[C@@]43C)O[C@H]5C(=O)c3ccccc3)[C@@H]1CC[C@@H]2O	73162989	CXDHYVJMVZHCMW-KYBHNSPTSA-N	406.566	5.331	30	1	HKEF	
CCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(Cl)c1	103288238	YVJZZXFKKOKNPS-OAQYLSRUSA-N	405.916	7.039	30	1	HKEF	
C/C1=C/CC/C(C)=C/C[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(/C)[C@@H](O)CC1	195394991	UTGBBPSEQPITLF-LEDDFBKZSA-N	402.575	5.186	30	1	HKEF	
C[C@@H](C#N)c1cccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506114	NLBKCSUWJMEAJX-VKGTZQKMSA-N	407.513	6.101	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccnc3C#N)cc2)N1	587769478	GHHCPJCHGAVTND-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
CC(C)[C@](C#N)(CCCN1CCN(C/C=C/c2ccccc2)[C@@H](C)C1)c1ccccc1	1857745236	IQLYAVYOEOSUDJ-PCGIDPDLSA-N	415.625	5.604	30	1	HKEF	
Cc1cc(C)cc(-c2cc(C)c(N=c3ccnc(Nc4ccc(C#N)cc4)[nH]3)c(C)c2)c1	1857745553	AOBKSSJSHRZRQQ-UHFFFAOYSA-N	419.532	6.158	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)C(C)C)C[C@@H](O)C[C@@H]1O	3917400	HKXBNHCUPKIYDM-MIOKCKKRSA-N	412.658	6.612	30	1	HKEF	world
CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	19314490	OHJATWLSEZCVHN-MKSIGINJSA-N	422.352	6.391	30	1	HKEF	
CC[C@@H](C)Oc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N	38147474	NPEUYVBRKRXYBP-OAHLLOKOSA-N	421.522	5.247	30	1	HKEF	
CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(F)c(Cl)c3)ccc21	43574834	UCZDPNVPUGISOU-UHFFFAOYSA-N	414.952	6.489	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC)C[C@@H](O)/C(=C\CCO)[C@@H]1O	72118869	CWRACLCJUGZXFZ-QMOYAZCBSA-N	400.603	5.092	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2c(F)cccc2F)c(Oc2cccc3c2CCCC3)n1	72183691	RYOFOEMBSIEVFK-UHFFFAOYSA-N	423.463	5.265	30	1	HKEF	
CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC	86050748	ZTFSMCSELVOHIY-UHFFFAOYSA-N	422.738	9.527	30	1	HKEF	endogenous,in-man
COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@@H](c2ccc(Cl)cc2)C3)cc1	95605863	PKBRQYUGHNBXMY-HXUWFJFHSA-N	417.921	5.731	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C/C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	100006998	JWUBBDSIWDLEOM-LIDFYLFESA-N	400.647	6.734	30	1	HKEF	in-vivo
Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cccc(-c4ccc(C#N)cc4)c3)cc2)ccn1	103294192	BMQWUHSGYNFQJZ-FQEVSTJZSA-N	417.512	6.338	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C	204205653	GGMODBLKJHKUEX-OAJQMFOOSA-N	424.713	7.945	30	1	HKEF	
CN(C(=O)c1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2c1)c1ccc(C#N)cc1	299835596	WTTOSRDUVSTFGU-UHFFFAOYSA-N	420.394	5.168	30	1	HKEF	
CCCCCCCCCc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587364915	GGSKPKPKWPWPGJ-UHFFFAOYSA-N	401.550	7.950	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(N)ccnc2[nH]1	587965623	VBOHZNVOVOZVGC-ZIIFMGCCSA-N	408.590	5.477	30	1	HKEF	
C[C@]1(c2ccc(N=Cc3ccccc3Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962918542	IJJNJCUMILYHOH-XUZZJYLKSA-N	422.887	5.092	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1cc(F)cc(F)c1)C1CCC1	963189301	CJNGQGFJBMLVRK-SVBPBHIXSA-N	414.499	6.131	30	1	HKEF	
CCCCC[C@]1(c2ccc(O)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196822	RNEGLVLWUKIQOU-IZLXSDGUSA-N	410.561	6.339	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@H]4[C@H]3CC[C@H]12)C(C)C	2356714925	AJFCALALFFWFPQ-QULAWJLJSA-N	400.647	6.424	30	1	HKEF	
CO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1	28520568	MFDRVJVFAWBQQJ-KOEQRZSOSA-N	407.539	5.012	30	1	HKEF	
COc1cc(/C=C/C(=O)c2sc(Nc3ccccc3C)nc2C)cc(OC)c1OC	64512497	JEMIAISQJCBWEX-ZHACJKMWSA-N	424.522	5.425	30	1	HKEF	
Oc1ccccc1/C=N/c1sc2c(c1-c1nc3cc(Cl)ccc3s1)CCC2	96915056	IRSBQOCTMPOZPA-FOKLQQMPSA-N	410.951	6.623	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1	103544819	WYJUBVHCVJJGKS-IRUOAPDISA-N	403.478	5.157	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	153030939	BLMXNQVGERRIAW-AVCQKUFISA-N	408.670	7.929	30	1	HKEF	
O=C(CCCCCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO	205803554	ZWBZQMPLMRWAEZ-UHFFFAOYSA-N	405.542	5.377	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C	261518472	HHXYJYBYNZMZKX-BBGOZBNVSA-N	410.730	9.054	30	1	HKEF	
CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(CC)CC2	299865194	SRGKLPOLBJWOGK-UHFFFAOYSA-N	405.590	5.419	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587591499	COMASLDYPNUGJG-SQJMNOBHSA-N	418.445	5.059	30	1	HKEF	
O=C(c1ccccc1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12	587633349	AYRACDFREYGUTF-UHFFFAOYSA-N	407.260	5.827	30	1	HKEF	
COc1cccc2c3c(cnc12)CCNC31C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1	963046963	NEKWNTRNQPQCFY-UHFFFAOYSA-N	404.554	5.112	30	1	HKEF	
Cc1ccc(Cl)c2c1[C@@]1(CCO2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188898	BJFBZLUJMHMVPO-JYFHCDHNSA-N	414.936	5.798	30	1	HKEF	
COc1cccc([C@@H]2c3c(ccc4ccccc34)OC(=N)[C@@]2(Br)C#N)c1	1857588862	WEWQXDSJRKNOQS-TZIWHRDSSA-N	407.267	5.007	30	1	HKEF	
CCCCCOc1ccc(C(=NC)N(CCCCC)CCCCC)c2ccccc12	1857601787	YPVMZCYDFPHBJZ-UHFFFAOYSA-N	410.646	7.468	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)CC(C)C)[C@]4(C)[C@@H]2CC[C@H]1C3	2356486163	HNUFGOOFMPITDU-GSYFYMCZSA-N	402.575	5.608	30	1	HKEF	
C=C(C)[C@@H]1C[C@H](O)[C@]23CC[C@]45C(=O)O[C@]12[C@@]43CC[C@H]1[C@]5(C)CC[C@@H]2C(C)(C)C=C[C@]21C	2356599504	CGJBZZJDYHXUIM-HFZACOBFSA-N	422.609	5.434	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356647017	XVPOQMASFXVKPP-JEYYKIDVSA-N	412.658	6.590	30	1	HKEF	
COc1ccc(OC)c(C=CC(=O)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c1	2356744424	GFDQEQZNQFYOPJ-UHFFFAOYSA-N	410.554	6.204	30	1	HKEF	
C=C(C)N[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C	2356778010	JYZUCLRCZMISGF-NPMSCFCZSA-N	424.717	6.643	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O	27549403	FCKJYANJHNLEEP-LLBJJZNASA-N	416.646	5.705	30	1	HKEF	
CN(C)Cc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3)c(C#N)cnc2s1	29046312	RONNOBPFKRHYIW-UHFFFAOYSA-N	423.545	6.121	30	1	HKEF	
C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(Cl)c1Cl	45284577	HGIYLHSNYYFJCM-UHFFFAOYSA-N	421.255	5.910	30	1	HKEF	
C=C(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	66079512	SPMYJZJNYRWSFW-VSZZGVRKSA-N	422.697	8.319	30	1	HKEF	in-vitro
CN1[C@@H](c2ccccc2)[C@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccccc1	169361798	VMOGHIXUNRFKBX-XEZODYMFSA-N	410.561	6.404	30	1	HKEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Br)ccc(Br)c2[nH]1	587191013	MJINUJPODBLUAI-VIFPVBQESA-N	421.092	5.100	30	1	HKEF	
N#Cc1cccc(-c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587570523	JEMXFBBKTSPAOV-SHQCIBLASA-N	419.436	5.634	30	1	HKEF	
Cn1cc(-c2[nH]c3cc(Cl)c(F)cc3c2-c2ccccc2)cc1/C=C/C(=O)NO	587631772	SYZAJVKDDVNEDD-BQYQJAHWSA-N	409.848	5.152	30	1	HKEF	
C[C@@H](CC[C@@H](C)CC(C)(C)C)[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198674	ADBLTWOPLUEDTA-IMIIGWPFSA-N	402.626	7.339	30	1	HKEF	
COc1ccc2c(c1)[C@@](CC#N)(c1cccc(C)c1)N(Cc1ccc(F)cc1)CC2	963300308	CSFIQUKTTMVMIH-AREMUKBSSA-N	400.497	5.358	30	1	HKEF	
CCCCOC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]32)C1=O	2356393905	XGHYSICSWSEAKO-FEUCXKDYSA-N	400.559	5.840	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)C[C@@H](C)C[C@]12C	2356566168	WRWGAVHZMRVAHC-GJUBFYAOSA-N	424.757	9.300	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC=C[C@H](O)[C@@H](O)[C@@H](O)CO	2356788428	XABWPSCDPCHHDR-KMDXXIMOSA-N	400.644	5.269	30	1	HKEF	
Cc1ccccc1SC1=C(O)O[C@](CCc2ccccc2)(c2ccccc2)CC1=O	6523285	GCQQSWCUDQXVGG-SANMLTNESA-N	416.542	6.332	30	1	HKEF	
CCCCCCCCCC(=O)OC[C@@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	34800492	PKDPPGRNXLDXPE-DPUDNOKTSA-N	424.622	5.593	30	1	HKEF	
CCCCCCCCCCC(CC)(CC)C(=O)Nc1c(OC)cc(OC)cc1OC	36349568	YGBSTQAFMMAWFS-UHFFFAOYSA-N	421.622	6.988	30	1	HKEF	
COC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1	45353485	JMRDOCPDIXFWLY-HWKANZROSA-N	415.541	5.001	30	1	HKEF	
N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccsc1)CCCC2	53243210	QQDBKMMYZYHGKO-UHFFFAOYSA-N	424.978	6.189	30	1	HKEF	
O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CC[C@H]2CCCC[C@@H]2C1	72101247	WRZFHGCASKVLOB-CJEPNMESSA-N	401.510	5.675	30	1	HKEF	
CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1OC(C)=O	86040472	WKMKNJONVCLNHA-UHFFFAOYSA-N	404.591	7.171	30	1	HKEF	
CCCCCCCCOC(=O)[C@@]1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1	96272087	BBFCQQTZKFDANQ-XMMPIXPASA-N	420.546	5.063	30	1	HKEF	
C=CCN1[C@@H]2CC[C@@H]1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2	100872700	LXTYJNXZQFZIOB-NHCUHLMSSA-N	402.365	6.281	30	1	HKEF	
CCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	253994617	VHDKVFLUCCEYNH-DUYHBEBVSA-N	414.698	7.913	30	1	HKEF	
N#CC[C@@]1(c2ccc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587378888	WSHAQCBVNTVIBZ-FPOVZHCZSA-N	413.857	5.414	30	1	HKEF	
COc1ccc([C@@]2(c3ccc(C#N)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587508428	VUJHENAMAVKJBJ-MHZLTWQESA-N	409.485	5.355	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]nc1-c1ccc(Cl)cc1	963193042	JSVNRGTXEFDVDL-RSXGOPAZSA-N	424.935	5.942	30	1	HKEF	
O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1ccc(F)cc12)c1ccccc1	1857620518	HTUDTJVGQGPPLT-DFBJGRDBSA-N	415.489	5.661	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(=NN1C[C@@H]1c1ccccc1)[C@H]1O[C@@H]1c1ccccc1	2356328872	KJXKKLULKXRYNU-ORPODLGVSA-N	414.593	7.012	30	1	HKEF	
CCCCOC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]32)C1=O	2356393906	XGHYSICSWSEAKO-JFNFQBNASA-N	400.559	5.840	30	1	HKEF	
CC(C)=CC[C@]12C/C=C(\C)COc3cccc(C=O)c3C(=O)C(=C(O)C=C1C)C2=O	581531	OXSBWGHCKJSELP-QLHJLYHHSA-N	406.478	5.094	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)Nc1c(CC)cccc1C(C)C	14234037	TYZLQNQCCBAPME-UHFFFAOYSA-N	402.667	8.195	30	1	HKEF	
CCOP(=O)(OCC)C(C[C@H](C#N)c1ccccc1)P(=O)(OCC)OCC	27518959	JVFVYRQDSQTAIU-QGZVFWFLSA-N	417.379	5.542	30	1	HKEF	
CCCC/C(C)=C/C=C(\C)C(=O)c1ccc([C@@H](C)CC/C=C/NC(=O)OC)cc1O	28952580	TYEBRVIJPLBJTP-XLBXIABTSA-N	413.558	6.411	30	1	HKEF	
CCCCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CC1	36349478	PTTNGLRWHYBVEI-UHFFFAOYSA-N	419.606	6.742	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@@H]1CC[C@H](COP(=O)(O)O)C1	43504349	FBFXHUQKYQJPBJ-XCRVJHMQSA-N	416.583	7.550	30	1	HKEF	
CC(C)=CC[C@]1(C)C(=O)C(C(=O)CCc2ccc(O)cc2)=C(O)C2=C1OC(C)(C)C=C2	59774698	AZRJPDMBCLMTSG-AREMUKBSSA-N	422.521	5.270	30	1	HKEF	biogenic
CCCCCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100991264	CKVMCXLRJDOBNO-SEWDUWCUSA-N	415.574	5.104	30	1	HKEF	
Cc1cccc(NC2=C(Nc3cccc(C)c3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1	103084998	RSOAZYZBKJWAHK-UHFFFAOYSA-N	413.433	5.026	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	169328059	OFHCOWSQAMBJIW-CALJHFTCSA-N	400.647	6.590	30	1	HKEF	
CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21	299861734	LXYZIFXILNIABT-QFIPXVFZSA-N	418.566	5.011	30	1	HKEF	
FC(F)(F)C(F)(F)c1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cn1	586900505	AIQIBXPSLJMXSM-UHFFFAOYSA-N	403.310	5.272	30	1	HKEF	
C=CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Cl	587459168	GIMCQQNSWSHDLQ-LJQANCHMSA-N	407.293	5.923	30	1	HKEF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1c(F)c(F)c(F)c(F)c1F	587655427	GZQZOZUKLPVEKE-UHFFFAOYSA-N	424.275	5.026	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#Cc3ccccc3)c2)N1	587817697	DQIVWKUPDSAOME-VOIUYBSRSA-N	420.325	5.612	30	1	HKEF	
CC(C)O[C@@H]1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587884027	BOBGNWSMIDBSHA-JOCHJYFZSA-N	416.348	5.116	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1[CH]C=CC=C1	2356321905	DHBPBQXWSIPMCT-DAANFHMWSA-N	422.589	6.211	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C1=C[C@]2(C[C@H]3C[C@H](C(C)C)[C@H]2C=C3C)OC1=O	2356483198	DVPXWIKJCNYIED-PTLSCCGASA-N	416.646	6.749	30	1	HKEF	
N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1	14955829	CEZJCWXBAUAEHP-UHFFFAOYSA-N	413.484	5.345	30	1	HKEF	
CC(=O)[C@@]1(O[C@@H]2CCCCO2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	39143462	VITNBFPRGNLXMN-CMDGYKDHSA-N	414.586	5.389	30	1	HKEF	
C=C1CC[C@@H]2CC[C@H](OC(=O)C/C(C)=C/[C@@H](OC(=O)c3ccccc3)C1)C(=O)C2(C)C	40764071	YNUBGURWGSHOJE-MQMKGASSSA-N	424.537	5.206	30	1	HKEF	
CC[C@@H](C)[S@+](C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	45354411	OCRTYJMGABYGRT-GVYNMTTLSA-N	419.739	6.609	30	1	HKEF	
[N-]=[N+]=Nc1ccc2c(c1)C(=O)c1c(C(=O)Nc3ccccc3-n3cccn3)cccc1-2	45374632	MXQRSSKVGIQYMC-UHFFFAOYSA-N	406.405	5.278	30	1	HKEF	
C=CCCC/C=C(\C)[C@@H](OCc1ccc(OC)cc1)[C@@H](CC/C=C(\C)C(N)=O)OC	66157644	YWGOIDINQSMEMC-JBZUWVFJSA-N	415.574	5.110	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)CCCC(C)C)CC[C@@H]12	84704774	IQEQEOBGZMEDBQ-LBRHRNEPSA-N	400.647	6.734	30	1	HKEF	in-vitro
COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@H](c2ccc(OC)cc2)C3)cc1	95605791	CQVXUKZWEVMJFC-NRFANRHFSA-N	413.502	5.086	30	1	HKEF	
CCCCCCC[C@@H](C/C=C/CNC(=O)CC/C(=C/Cl)C1=CCCCC1=O)OC	238742878	HVPYAVXGYQMIII-FVDUNLDSSA-N	424.025	6.007	30	1	HKEF	
CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255201146	BWMVLQMRYYGFHI-KJIUYDRXSA-N	414.630	5.459	30	1	HKEF	
CCC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@]3(O)CCC(=O)O)[C@@H]12	256979581	DNHCHRGCTVRAFT-CZIZJFLSSA-N	402.575	5.140	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587405197	JRIIIGQKHZYVAJ-HSZRJFAPSA-N	415.662	8.173	30	1	HKEF	
N#Cc1c(-c2c(Cl)cccc2Cl)[nH]c2c1c(Br)cc1n[nH]cc12	587621641	GIUKBIFPYYENKZ-UHFFFAOYSA-N	406.070	5.652	30	1	HKEF	
C=CCOc1ccc(OCC=C)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587946893	ZTRPEPFWVQOKBO-UHFFFAOYSA-N	417.484	5.203	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc2cc(Cl)ccc2s1	963183232	AXLLOFIEKWMGMY-DHLKQENFSA-N	414.961	6.767	30	1	HKEF	
CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@@H](O)CCC1(O)CCCC1	2356361926	BQNMPYGPOPCGOW-FKBYEOEOSA-N	414.627	5.195	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)C	2356559122	YDFUIKXPQJHZDQ-HOIKMHIUSA-N	412.702	7.945	30	1	HKEF	
CC=C(C)C(=O)[C@@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C	2356798003	OSVHOYYZVAEGDX-IBGZPJMESA-N	413.558	5.666	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	39942018	GRBHNQFQFHLCHO-ZEBJMJBQSA-N	424.713	8.233	30	1	HKEF	
C[C@H]1N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@@H](c2ccc(Br)cc2)[C@H]1C#N	104044685	JXDCNOOJZZUDON-RFBFEFTOSA-N	421.338	5.905	30	1	HKEF	
O=C(O)C1=CC(=O)[C@@H]2C[C@H]3[C@H](CCCCCCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@@H]34	169332709	HFUOCWLKTHKJEO-VTIPZAKMSA-N	420.549	5.170	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC/C=C\CC/C=C\CCCC(=O)O	225905354	FIVDNCUVUSSHGT-ODVDNBHRSA-N	418.706	9.562	30	1	HKEF	
C=C1[C@H](OC(=O)C=C(C)C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238740920	ZNAQRFWUMXTQHU-IWLKZTELSA-N	400.559	5.528	30	1	HKEF	biogenic
C=CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587461748	SOXJLTSJPOJCHC-FQEVSTJZSA-N	416.901	5.668	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(F)c2)([C@H](C)CC#N)N1	587729392	GRAJIWAAQDPKTC-VFGMZZLHSA-N	405.286	5.055	30	1	HKEF	
COc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2c1	587965474	UESSMERAGVJAII-XKEJGBKOSA-N	422.613	6.508	30	1	HKEF	
CC[C@@]1(c2ccc(OC)c(OC)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963194956	UWSVJHUMEDNWMJ-SHQCIBLASA-N	412.533	5.480	30	1	HKEF	
CCOc1ccc([N+](=O)[O-])cc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1	963205422	OMEDYIHRIZWUKP-ILBGXUMGSA-N	413.477	5.206	30	1	HKEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(C)cc2)nn1	1857642192	DKGIBVNYRFDXNN-DTBHQADXSA-N	411.549	5.304	30	1	HKEF	
CCn1c(/C=C/C(=O)/C=C(\O)c2sc(C)nc2C(F)(F)F)nc2ccccc21	1857754567	ZAOUTTRGMCDLDH-QCAIBQKMSA-N	407.417	5.021	30	1	HKEF	
CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccccc1	2356350269	YZOUMZQWOCDVEK-BJKOFHAPSA-N	410.602	6.826	30	1	HKEF	
C[C@@H](CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	2356413955	CLJMBUJDDWPCLN-MXDWESHFSA-N	410.598	6.214	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)[C@H]1Cc1c(O)cc(C)oc1=O	2356418756	VRKARWSULIQQLF-JLAZTGNBSA-N	414.586	5.382	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H]1CC1=CCCC=CCCCC(=O)O	2356500069	PLUYRZCFIFXPDL-VWLOTQADSA-N	404.679	9.005	30	1	HKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356557460	PLRPCQBSVPIXPU-WTSLEWJLSA-N	402.575	5.305	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	2356680165	XQVFLLMCNGKXSM-IERDGZPVSA-N	424.493	5.535	30	1	HKEF	
CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)CCO)OC	38143136	UWLSQFNVNHASBE-XMMPIXPASA-N	418.752	6.285	30	1	HKEF	
CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCCCC1=O)OC	85644150	MFDHYPQDDSVRFS-KLNBHVKMSA-N	424.025	6.007	30	1	HKEF	
Cc1c(CC(=O)O)c2cc(C#Cc3ccccc3)ccc2n1Cc1ccc(Cl)cc1	95555916	ANTSTLGYCUOPSX-UHFFFAOYSA-N	413.904	5.678	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cc(C(F)(F)F)ccc1Cl	98083558	GPMUMGQHBULDAL-GHMZBOCLSA-N	423.862	5.552	30	1	HKEF	
CCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	101257604	DXPFPAOVLUSNDZ-QRHDAIFFSA-N	402.575	5.118	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOc1ccc2ccc(=O)oc2c1	103277531	IZYWGMYGFTUXGE-UHFFFAOYSA-N	414.630	8.433	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1	103520628	JPQXFDYXGUGKDR-RHACDDPVSA-N	416.521	5.128	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc4occc4c3)c2O)O1	169337368	KVFZMPJQLWNQRY-JWIQXXRHSA-N	414.501	6.945	30	1	HKEF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3I)c(C#N)c2c1	587641897	KQJDODODKYICBF-LBPRGKRZSA-N	400.263	5.825	30	1	HKEF	
CCOC(=O)c1c(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)csc1N	587918650	CBYOTYHYYBFXFM-UHFFFAOYSA-N	411.910	5.236	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@@](C[C@@H](C#N)c1ccccc1)(c1ccccc1)NCC3	963054381	IJCHTMDBJSLQBL-NEKDWFFYSA-N	419.528	5.330	30	1	HKEF	
Cn1nc(C(F)F)c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1Cl	963193724	LOBUUQNPTINFMZ-XLIONFOSSA-N	412.871	5.223	30	1	HKEF	
N#C[C@H](C[C@@]1(c2ccc(Cl)cc2)NCCc2ccc(O)cc21)c1ccc(F)cc1	963328461	FXZPYMBZNLVHPN-UUOWRZLLSA-N	406.888	5.271	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC(C)C	2356559123	YDFUIKXPQJHZDQ-IUOJYFCMSA-N	412.702	7.945	30	1	HKEF	
N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl	13802115	AAGZGAWWUCIKSD-QGZVFWFLSA-N	403.353	5.364	30	1	HKEF	
Cc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)c(C)c4)cc3)sc2c1	82158076	BJESROZQONEFGO-CFRMEGHHSA-N	407.926	6.805	30	1	HKEF	
C=C1CC/C=C(\C)CC[C@H]2C([C@@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12	85725113	TVJNNVZCBNICJU-KFBCEMHPSA-N	402.531	5.387	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C(C)C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	95574632	YXNVYDRRFSHTBA-OFVILXPXSA-N	415.533	5.377	30	1	HKEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccc2ccccc12	103221911	HLPXOCLCSAPGPO-MTWIHFISSA-N	404.506	5.309	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255202709	CMQUSRGUOMCHOZ-HBPBZKQKSA-N	412.702	7.945	30	1	HKEF	
C=CCc1cccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c12	587113802	LUTODMOAWSCOID-UHFFFAOYSA-N	405.445	5.182	30	1	HKEF	
N#Cc1cc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2cc1C(F)(F)F	587125911	VLUCDMJVAUSHRQ-ZZXKWVIFSA-N	413.346	6.236	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	587228082	IDZKSUQPNIZZKH-UHFFFAOYSA-N	403.876	5.644	30	1	HKEF	
COc1ccc(C2(c3nc4cc(C#N)cc(Br)c4[nH]3)CC3(CCC3)C2)cc1	587935326	IHNBMYFTROPYFR-UHFFFAOYSA-N	422.326	5.456	30	1	HKEF	
COc1ccc(C2=Cc3ccc(F)cc3[C@@H](CC(C)=O)N2c2ccc(C#N)cc2)cc1	653795308	XTUOTTXOPBBSCH-AREMUKBSSA-N	412.464	5.744	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C(O)=C4C=CC[C@](C)(CC[C@@]21C)[C@]34O	2356325648	PZBNMAFUFCEVHI-MVAFDLEXSA-N	424.625	6.316	30	1	HKEF	
COc1ccc(-c2sc3cc4c(cc3c2C#CC2(O)CCCCC2)OCO4)cc1	36388973	FSFNUAJZQQASQZ-UHFFFAOYSA-N	406.503	5.352	30	3	HKEF	
C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OCOC	13473234	QCIAWEBGZCDUHK-BPTBTIGOSA-N	403.632	6.341	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(Sc2ccccc2)C1=O	49777675	NTELICBTFGWAMA-ISCKJPLLSA-N	420.618	6.930	30	1	HKEF	
Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3c2)n1	49803683	BKQOLNVCOGHSPG-UHFFFAOYSA-N	401.473	5.458	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(C)(C)O)C[C@H]1O	58583723	JLJBOAPFTSKXIR-PXIOBPQKSA-N	402.619	5.315	30	1	HKEF	in-vitro
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2coc3ccccc3c2=O)/C1=C(\O)OC(C)C	103997497	HACSNDQGXVDIMC-VLBGROSNSA-N	421.493	5.189	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C	238766991	XJIWHEYJSIWXQF-MPCKTEPBSA-N	410.730	9.819	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257494634	NNEBJNXJUCSQKC-SYTWCPDLSA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
C=CCc1cccc2nc(Cc3ccc(-c4ccc(C(=O)NCC)c(F)c4)cc3)[nH]c12	587147290	KLOLGPLPAIKOFE-UHFFFAOYSA-N	413.496	5.438	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)cc1C(F)(F)F	587913711	DGPJGDMIJJBWLQ-UHFFFAOYSA-N	404.613	5.112	30	1	HKEF	
Cc1cccc([C@]2([C@@H](C)B3OC(C)(C)C(C)(C)O3)NCCc3cc(C)c(F)cc32)c1	962144548	LKGHLIOISXSBNH-CJAUYULYSA-N	409.354	5.314	30	1	HKEF	
C[C@]1(CCc2c(F)cccc2F)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963194920	URVYQSTWJAZUQE-FTJBHMTQSA-N	402.488	5.936	30	1	HKEF	
Cc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1	1857552982	DQRUVQUAXGZPRL-FOKLQQMPSA-N	416.333	6.229	30	1	HKEF	
CC(C)(C)c1nn2c(=O)cc(-c3ccccc3C#N)[nH]c2c1-c1ccc(Cl)cc1	1857585339	VSFOINVBUUTDHC-UHFFFAOYSA-N	402.885	5.179	30	1	HKEF	
C#Cc1ccc2c(c1)C(=O)C1=C2Nc2ccccc2S[C@@H]1c1cc(O)cc(N=[N+]=[N-])c1	1857591161	UOVPAPWQKWDIOH-XMMPIXPASA-N	422.469	6.182	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12	2356584860	VCSUEBHOPYPRPB-XGNKXANTSA-N	424.713	7.945	30	1	HKEF	
CCCCCCCCCCCC=CCC[C@H](O)[C@@H](Cc1ccc(O)cc1)NC(C)=O	2356787551	BMECFWYLJPTHGG-FTJBHMTQSA-N	417.634	6.058	30	1	HKEF	
C=C1[C@H](O)CC[C@]2(C)C3=CC[C@]4(C)C(=CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C3=CC[C@@H]12	2356801499	ROFASVKEULJYHH-ZIPUBVCHSA-N	408.670	7.641	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@H](C)NCCc2ccc(Cl)cc2)c1	27710474	XIPNKYZIHAAWDK-FQEVSTJZSA-N	403.953	5.512	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)CO	32840854	TZDOBCZHGBGJLS-KTKRTIGZSA-N	412.655	6.481	30	1	HKEF	endogenous,in-man
C=C(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	33832336	GRBHNQFQFHLCHO-NGVMWHTRSA-N	424.713	8.233	30	1	HKEF	
CCCCCCCCCOC(=O)C[C@@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	34800490	AMSRIEZDPSEPKY-AHBWMYNMSA-N	424.622	5.593	30	1	HKEF	
CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1	36144220	HODXQWKMVCFGBY-UHFFFAOYSA-N	410.576	5.362	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(CCC3=CC[C@H](C4=CC(=O)O[C@H]4O)OC3)[C@@H](C)CC[C@@]12C	39010716	CVAZWHZRZNYCOV-DRCQBYJMSA-N	400.559	5.082	30	1	HKEF	in-vivo
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(COC2CCCCC2)[C@@]13C(=O)O	40737938	HTRPCIRAWLKKNR-MUYGILEZSA-N	414.586	5.260	30	1	HKEF	
N#Cc1c(-c2ccccc2)c(/N=N/c2ccc(Cl)cc2)c(=O)n2c1[nH]c1ccccc12	102916874	IOGJGXZBBWUMIC-ZQHSETAFSA-N	423.863	6.388	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)cc1	103191189	XAUIQWAKCFBVNP-DHZHZOJOSA-N	408.494	5.944	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](C)CCCCCCCCC[C@@H](C)CC	138495097	GKTHRJBQZQMUSE-VMPREFPWSA-N	408.799	11.271	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	153330648	VQIMWWKEEWJICR-LPUDQSKKSA-N	414.674	6.526	30	1	HKEF	
CCCCCCCCC[C@H](CCCCCCCCCCCCCC(=O)OC)OC	166378657	YVTMORWCPXWVKT-RUZDIDTESA-N	412.699	8.386	30	1	HKEF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	253652056	VDBGEUWGVDZUOW-BFHHXVSESA-N	412.577	6.534	30	1	HKEF	
FC(F)(F)Oc1cc(Br)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1	587089979	JTMGBZMZDFZVFD-QMMMGPOBSA-N	415.490	5.147	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC2CCCCC2)c1	587882409	YNIDROYQQHMECZ-UHFFFAOYSA-N	416.348	5.415	30	1	HKEF	
N#Cc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(C(F)(F)F)c1	962721623	WAXJKMLBJKOMFB-JLTOFOAXSA-N	406.448	5.169	30	1	HKEF	
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C2=C1C(=O)C[C@@H](c1ccccc1)O2	1857620331	DEQQOXLLFFKTOC-NRFANRHFSA-N	406.522	5.783	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCC(=O)NCCCO	1857630130	BGSMYQXGSBZQKC-MYDASKQBSA-N	401.591	5.174	30	1	HKEF	
CC(C)=C[C@@H]1C(=O)C(C)=C[C@@H]1CC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1	2356516145	NDNRSEWGNFSFQF-WFIHMLKPSA-N	408.582	6.629	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1COc1cc(=O)oc2ccccc12	15217291	PUVPGVQDFBYJRZ-YCUIJWHHSA-N	424.537	5.512	30	1	HKEF	biogenic
CCC[C@H]1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1	49054437	QXZFJKVKRATIPW-SFHVURJKSA-N	417.456	5.192	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC	59193001	LKHFDNVPHQRIMQ-SSEXGKCCSA-N	422.826	11.805	30	1	HKEF	
CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12	72108040	HQUPLQWCGPBPRZ-UHFFFAOYSA-N	423.442	5.066	30	1	HKEF	
Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(F)cc4)cc3)ncnc12	96932595	CYHKOEHHZXCYET-FNCQTZNRSA-N	410.448	6.165	30	1	HKEF	
COc1cccc(COc2ccc3cc(C(=O)/C=C/c4ccccc4)c(=O)oc3c2)c1	96937777	VPBUFYAZTXLSCP-JLHYYAGUSA-N	412.441	5.277	30	1	HKEF	
N#Cc1ccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	141623946	OJZBNIZQGHEHOH-SXOMAYOGSA-N	415.581	5.095	30	1	HKEF	
CC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(=O)(=O)c1ccccc1	200029834	JJQIPGIVCYFALT-XQNSMLJCSA-N	401.487	5.239	30	1	HKEF	
CCCc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587729578	CXVRUUXVQQGCCV-SZNDQCEHSA-N	401.323	5.232	30	1	HKEF	
CCCCCCCCCCC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587811730	GTBZLRJZLIPISU-VGOFRKELSA-N	412.431	7.259	30	1	HKEF	
Cc1cccc([C@@]2([C@@H](C)B3OC(C)(C)C(C)(C)O3)NCCc3cc(C)c(F)cc32)c1	962144551	LKGHLIOISXSBNH-IQGLISFBSA-N	409.354	5.314	30	1	HKEF	
C[C@@]1(CCc2c(F)cccc2F)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963194918	URVYQSTWJAZUQE-CLJLJLNGSA-N	402.488	5.936	30	1	HKEF	
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C(=O)C=C(O)C1=O	2356410939	FXIRKSMTDSBFCE-UHFFFAOYSA-N	412.570	6.928	30	1	HKEF	
C=C1C[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1[C@H]3OC(=O)C(C)=CC	2356446527	MCKZPYXLYSTBTP-SMDHOXJBSA-N	400.559	5.694	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356548933	KRYJYWWCGAVDMO-OXZOFGGKSA-N	408.670	7.929	30	1	HKEF	
C=C(C[C@H](O)CC(C)(C)O)[C@@H]1CC[C@@H]2C(=CC=C3C[C@H](O)CC[C@@H]3C)CCC[C@]12C	2356601050	HEPWAFXYDHPNFE-QETUPDMDSA-N	416.646	5.705	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br	26292889	VKQKEROEGYSHIY-UHFFFAOYSA-N	419.286	5.087	30	1	HKEF	
CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(C(=O)O)cc34)ccc21	95575325	XSROBGPQVSZOHW-JXMROGBWSA-N	401.506	6.111	30	1	HKEF	
N=c1c2c(ncn1/N=C/c1ccc(Cl)cc1)NC1=C(CCCC1)[C@H]2c1ccccc1	103195042	BWWHPSLYDQQVQN-XFQYTBLTSA-N	415.928	5.284	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccsc2)c1	200831958	SGTNNGPHDMWFIJ-UHFFFAOYSA-N	400.459	5.355	30	1	HKEF	
Cn1c(-c2ccc3ccccc3c2)c([C@H](C(=O)NO)c2cccc(F)c2)c2ccccc21	299862504	NDZGJXIBTGXBFB-XMMPIXPASA-N	424.475	5.775	30	1	HKEF	
FC(F)(F)Oc1cccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12	587092734	GGHSARVLGNOVNI-UHFFFAOYSA-N	414.227	6.166	30	1	HKEF	
CCCCCCCCCC/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587820776	QXTHSRNAXZFJQJ-VZIBSNAFSA-N	410.415	7.251	30	1	HKEF	
CC(=O)C1=CN(Cc2ccccc2C)C=C[C@@H]1C[C@H]1Cc2cc(Cl)ccc2C1=O	1772633197	IRSKLJAPYHNFND-NQIIRXRSSA-N	405.925	5.512	30	1	HKEF	
C=C1[C@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	2356451305	AVRVYKVSLACIEA-BCHFMIIMSA-N	413.602	5.969	30	1	HKEF	
CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@@H]2CC=C(C)[C@H](O)CCC(C)=CCC1	2356508335	UTGBBPSEQPITLF-QDMVCWPOSA-N	402.575	5.186	30	1	HKEF	
CCCCCCCCCCCCCCCCC=CCC=CC[C@@H]1COC(=O)C(=O)O1	2356578899	KKLIWBRQYWFBNJ-XMMPIXPASA-N	420.634	7.219	30	1	HKEF	
O=C1C=C(c2cccc3c2Oc2ccccc2S3)C[C@@H](c2ccc(Cl)cc2)C1	36388345	WUHFDANIKCWPQA-MRXNPFEDSA-N	404.918	7.127	30	3	HKEF	
C=CC(C)(C)c1cc([C@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O	15121002	PCNCQAWYRGWMFH-JOCHJYFZSA-N	424.493	5.188	30	1	HKEF	biogenic
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	27419319	JIWWLRVXSNPYSO-AXVGZIBDSA-N	406.566	5.194	30	1	HKEF	
N#Cc1c(-c2ccnc3ccccc23)c(NCCc2ccccc2)n2c(Cl)cccc12	40567059	CMXYYPOXQDIIRF-UHFFFAOYSA-N	422.919	6.334	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccccc2)/C1=C(/O)OCC(C)C	104008052	WMKAFYWMXYHSSC-MXVNHRQFSA-N	415.533	6.088	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCCCC	136813068	BBURCSMCPAGRGJ-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
CCCCCC/C=C\CCCCCCCC/C=C/CC/C=C\CCCC(=O)OC	238789368	BKFROYYSEXXBCL-KMRPRHFOSA-N	404.679	8.870	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	257560044	UXZUVQIJAAGGNS-JKLQRAPRSA-N	414.718	8.025	30	1	HKEF	endogenous,in-man
Fc1c(Cl)cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1F	587095061	OSSRJMUQXDAGHD-UHFFFAOYSA-N	400.656	6.199	30	1	HKEF	
C[C@]1(C(F)(F)[C@H](F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326095	AFIRLHWZESUTLQ-XIRDDKMYSA-N	422.296	5.185	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(Cl)cc1F	587892879	GANUNTYJMKSKFY-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1csc2c1CN(C(=O)OC(C)(C)C)CC2	587920698	MBQWPBLQJNJFLV-UHFFFAOYSA-N	403.931	5.103	30	1	HKEF	
Cc1nn(-c2ccccc2)c(O)c1/C(=N/OCc1ccccc1)c1ccc(Cl)cc1	1772587538	WYCSJRRJIRRMOD-SLEBQGDGSA-N	417.896	5.509	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCn1c[n+](C)c2nncc(N)c21	2356836168	KXTDQXVVUTWYOT-MZEQIWSPSA-N	422.641	5.363	30	1	HKEF	
O=C(CCCCCCCCCCCCc1ccccc1)C1=C(O)CC[C@H](O)C1=O	14505306	AWQJCRIJWHZSBI-QHCPKHFHSA-N	400.559	5.625	30	1	HKEF	biogenic
Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccccc1Cl)c1ccccc1	17188653	UOXGCYUEQZNOIU-IYTOZPSBSA-N	401.857	5.352	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C#N)c2O1	27625229	ASQGJWWWDIONEZ-JLVKCGQXSA-N	407.598	7.547	30	1	HKEF	
COc1ccc(-c2cc(C)cs2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1	29312357	HNYRJTYSVRIOJE-SOFGYWHQSA-N	424.518	5.654	30	1	HKEF	
C/C(=C(\C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1)c1ccccc1	29409021	CPWPNLYHRYCSDB-HPNDGRJYSA-N	411.545	5.975	30	1	HKEF	
CCCCCCCCC[P@@](=O)(OCC)OCCN1C(=O)c2ccccc2C1=O	43356679	HDPSGQGNMQXEQG-MUUNZHRXSA-N	409.463	5.279	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCC[C@@H]1CC[C@@H](COP(=O)(O)O)O1	43504101	FBLVGOZJTFGDMJ-BBDDESMNSA-N	418.555	6.681	30	1	HKEF	
C=C1[C@@H](O)CC[C@]2(C)C3=CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C3=CC[C@@H]12	71294251	ROFASVKEULJYHH-CIKAEWNBSA-N	408.670	7.641	30	1	HKEF	
C=C(CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	135625242	POHAELYSNDHUQG-RMIXPHLWSA-N	410.642	6.654	30	1	HKEF	
C=CCCCC[N@@+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	299845565	CCXOXKSAHHQWSK-XKOJDFHMSA-N	413.629	6.630	30	1	HKEF	
CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1	586983171	WUIZLTGFIXRANP-HNNXBMFYSA-N	416.750	6.223	30	1	HKEF	
N#Cc1cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2cc1C(F)(F)F	587018156	XOKZYLPAZHJIBS-UHFFFAOYSA-N	412.396	5.179	30	1	HKEF	
CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356611735	IIXXOXSSWTZBTQ-VIAFXKBGSA-N	408.626	6.574	30	1	HKEF	
CC(=O)C=CC=C(C)C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=CC(=O)CC1(C)C	2356714727	ICIRHPDWFNPSHC-UHFFFAOYSA-N	416.605	7.511	30	1	HKEF	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)Oc1ccc(/C=C2\CCCCC2=O)cc1	1653489	RVIFAECUDAUOTE-ODXROTIPSA-N	401.289	6.139	30	1	HKEF	
CC(=O)C1=C(C(C)=O)[C@@H](C(C)=O)C=C2O[C@@H]3CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@@H]3C=C21	27709768	BHHFPYMJMBRAOG-TWTHYWQHSA-N	424.581	5.522	30	1	HKEF	
CCOC(=O)/C=C/CO/N=C/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	45347899	ZZBLJGVWOVTIGB-SCTCMHNZSA-N	421.666	7.494	30	1	HKEF	
CCOc1nc(-c2ccccc2)c(SC2CCCCC2)c(-c2ccccc2)c1C#N	49037450	GQXSFEWAGVBYGC-UHFFFAOYSA-N	414.574	7.111	30	1	HKEF	
C/C=C(/C)CC/C=C(\C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O	238785473	FJJLEZNYBRUPKT-PMJZWVHGSA-N	408.494	5.123	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(/C=C\C(=O)c3ccccc3)o1)CC2=O	587486083	WWXJTBZTMGRPBO-BYMZIJLFSA-N	402.446	5.540	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C/c2ccncc2)cc1	587883216	BEEIKFWUCMQXJE-BQYQJAHWSA-N	421.327	5.269	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1Br	587900931	SLGSWHHTESGFNZ-UHFFFAOYSA-N	400.497	5.273	30	1	HKEF	
CCOC(=O)c1sc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)nc1C	587920300	CMZMMQSHNKJZDM-UHFFFAOYSA-N	411.910	5.357	30	1	HKEF	
C[C@H]1[C@H](C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)CCC[C@]34C)[C@@H]12	2356329223	YJVXDRHQRLHFGY-KBCVTOPBSA-N	424.713	8.233	30	1	HKEF	
Cc1ccccc1SC1=C(O)O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O	6523284	GCQQSWCUDQXVGG-AREMUKBSSA-N	416.542	6.332	30	1	HKEF	
O=C(OC[C@@H]1CC#C/C=C\C#CCC1)c1cc2c3ccccc3c3ccccc3c2[nH]1	27867099	OPTMBWJYLZGWLC-KXFGNQBASA-N	403.481	5.994	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CC#CC(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1F	38253798	UBLQWMYKAJVRIQ-LMQQRSCXSA-N	424.600	5.969	30	1	HKEF	
Cc1cccc(C)c1/N=C1\CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N1	40847653	KZFSPSSCTCMEIS-UHFFFAOYSA-N	422.316	5.387	30	1	HKEF	
CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)C1=O	44352202	QOEFPFBYOGNVTJ-XLSBHEENSA-N	424.581	6.611	30	1	HKEF	
CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1	49744788	FLKKARBXCBZFGH-YYADALCUSA-N	410.558	7.179	30	1	HKEF	
Cc1ccc(/C(=N/O)NCc2ccncc2)c(Oc2ccc3oc4ccccc4c3c2)n1	72180466	NRSTXYWLFGPVFC-UHFFFAOYSA-N	424.460	5.402	30	1	HKEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCCN(CCCC)CCCC)[C@H]3C[C@H]12	82052166	CURRYBTXBNEGJH-DHWOPMESSA-N	418.666	5.183	30	1	HKEF	
C=CC(C)(C)c1cc(CCCc2cc(O)c3occc3c2CC=C(C)C)c(O)cc1O	85989181	VZLFSBWCXJMBOJ-UHFFFAOYSA-N	420.549	6.697	30	1	HKEF	
N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1C[C@H](c1ccc(Cl)cc1)S2	95602266	FNICRTZUAYTIFS-LJQANCHMSA-N	405.885	5.861	30	1	HKEF	
CCCCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1	101639445	HJRPPLYJBGLPFO-HSZRJFAPSA-N	411.545	6.542	30	1	HKEF	aggregator
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1cccc(C(F)(F)F)c1	103274896	XXGGFHMGXCZQNL-MEFGMAGPSA-N	419.830	6.337	30	1	HKEF	
C=C(C)[C@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	238736700	BLMXNQVGERRIAW-GFQDTVRWSA-N	408.670	7.929	30	1	HKEF	
CC(C)[C@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O	255271791	UOHNARRKDSHFLD-AWZKNMPRSA-N	410.642	6.654	30	1	HKEF	
C[C@@H](C=O)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O	2356342772	YWGOKHMOJTZGBN-AJZUSANYSA-N	418.662	5.618	30	1	HKEF	
CO[C@H](C=C(C)C)CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356443634	RMZWZXDQVAILGH-OAQYLSRUSA-N	422.521	5.560	30	1	HKEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@]23Oc4c(c(OC)cc5ccc(=O)oc45)O[C@@H]2CC(C)=C3C1	2356780988	HHFGXBZQVLHYPI-SPPXVOJQSA-N	408.494	5.413	30	1	HKEF	
C=C1[C@H]2CC=C3C(=CC[C@]4(C)C3=CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)[C@@]2(C)CC[C@H]1O	2356790849	GCDLGQKWZFXBSJ-LJZGQREGSA-N	422.697	8.031	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C(c3ccc([N+](=O)[O-])cc3)=CN2Cc2ccccc2)cc1	199716885	JIDADKUNUCCAPM-XMMPIXPASA-N	414.461	5.161	30	3	HKEF	
CCc1ccc2nc(N3CCC(/C(O)=N/Cc4ccc(OC)cc4)CC3)sc2c1	3031629	YRSHLRWDDFSZRK-UHFFFAOYSA-N	409.555	5.240	30	1	HKEF	
COc1ccc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)cc1	40863247	JEWLVGTWPSSDBR-ODCIPOBUSA-N	412.729	6.225	30	1	HKEF	
N#C/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12	71332667	LMRZGJYVONPAJF-UHFFFAOYSA-N	404.779	5.579	30	1	HKEF	
C=C(C)[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	206202602	ZTJFINKUHDHOSM-HJHNAFNOSA-N	410.686	7.721	30	1	HKEF	
N#CC[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335442	WUMIHKDOHVAXEV-GMAHTHKFSA-N	407.828	5.353	30	1	HKEF	
N#CC[C@@]1(c2cc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337300	NUGSSEILEXBSLM-ZCYQVOJMSA-N	413.404	5.446	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(C#N)c2c1	587641679	OGCUZWPNWFCYIO-OAHLLOKOSA-N	401.941	7.281	30	1	HKEF	
C=C(Cl)COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587683222	OFEDYNVHPHMMFK-RBZFPXEDSA-N	424.741	5.517	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)c(NC(=O)OCc2ccccc2)c1	587903514	HXQYMTVQTGXNNR-UHFFFAOYSA-N	405.881	5.806	30	1	HKEF	
CCCCCCC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O	1857581308	UZEWWJQTFIVUHF-QGENRFSVSA-N	414.586	5.929	30	1	HKEF	
O=C(O)[C@@H]1CCCN(CCC#CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1	1857637306	WKFHSPMICYWIFC-XMMPIXPASA-N	423.556	5.211	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356522256	BBHCCPPTUVZQEO-HKTDOONOSA-N	416.646	5.539	30	1	HKEF	
CCCCCCCCCCCCC[C@@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O	2356692391	UXLMJHNFDRMGPW-IBGZPJMESA-N	422.562	5.504	30	1	HKEF	
N#Cc1cccc(NC(=O)Nc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)c1	588829	AZDWHTAGSYJJPS-UHFFFAOYSA-N	424.548	5.657	30	1	HKEF	
COc1ccc(CNc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)cc1	82095019	VJMGZXGJIJAOQE-UHFFFAOYSA-N	408.461	5.428	30	1	HKEF	
CCCCCCC#CC#CCCCCCCCCCCCCCCCc1ccco1	86040155	BVALJOCMXILCLA-UHFFFAOYSA-N	410.686	9.261	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@@](C)(CCCC(C)C)O3)cc1	169341789	YZHCJXPUYKHXGQ-ASTURHQUSA-N	406.522	6.288	30	1	HKEF	
C/C(=C\CC[C@@](C)(O)CCCc1ccoc1)CCC[C@H](C)/C=C1\OC(=O)[C@H](C)C1=O	169723338	MGLGLKGUAHMDTB-VLESMEJSSA-N	416.558	5.532	30	1	HKEF	
CC1(C)CC[C@]2(C)CC=C3[C@@](C)(CC[C@@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C=C[C@]43C)[C@@H]2C1	238782262	DTQMKHPHHXKXBY-QXSYGDFLSA-N	422.697	8.153	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	261499410	YWGOKHMOJTZGBN-MRYYOMOESA-N	418.662	5.618	30	1	HKEF	endogenous,in-man
N#Cc1cccnc1NCc1cccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1	587231727	ZREQMGNOBLPIMA-UHFFFAOYSA-N	409.371	5.007	30	1	HKEF	
CCOc1cc(C=O)cc(C#Cc2cc(Cl)ccc2OC)c1OCc1ccccc1	587899902	JLIPSRBXZDUVEC-UHFFFAOYSA-N	420.892	5.539	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OCc1ccc(Cl)cc1	587916188	FFCUTEOICFBIND-UHFFFAOYSA-N	401.264	6.120	30	1	HKEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C=CC(=C(O)C=Cc2ccc3c(c2)OCO3)C1=O	2356522289	BZLLWSIKGPUVCE-UHFFFAOYSA-N	420.505	5.648	30	1	HKEF	
C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	33820608	ZTJFINKUHDHOSM-PHZDYDNGSA-N	410.686	7.721	30	1	HKEF	endogenous,in-man
CCCCCCCCC[C@H](C)/C=C/CC(=O)NCCCN(C)CCCCN(C)C	42852168	REPZVFPZZXRMMQ-UFIOJNINSA-N	409.703	5.489	30	1	HKEF	
CCCCCCCCCC[C@](C)(O)CCCCCNc1ccc(C(=O)OCC)cc1	43706191	SYLXXJBECQRYCC-SANMLTNESA-N	419.650	7.117	30	1	HKEF	
Cc1ccc(C)c([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1	73258719	BEJCLWNJANQCGE-QFIPXVFZSA-N	413.908	5.371	30	1	HKEF	
Cc1ccc([C@@H]2N(OC(=O)C(C)(C)C)c3ccccc3C(=O)N2c2ccccc2)s1	95581370	HISXVBOAGDSUBW-NRFANRHFSA-N	420.534	5.726	30	1	HKEF	
N#Cc1ccc([C@@H](O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	96258448	ZTYMJRZIERRCMW-QFIPXVFZSA-N	417.505	5.290	30	1	HKEF	
Cc1cc(Br)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1	586911050	KECCMZACRRTPPT-HXUWFJFHSA-N	419.363	5.283	30	1	HKEF	
N#Cc1cc(F)ccc1-c1nc2cc(Br)c(OCc3ccccc3)cc2[nH]1	587157396	KOQVDNRCZRNANV-UHFFFAOYSA-N	422.257	5.582	30	1	HKEF	
N#Cc1cc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)ccc1O	587188104	OGZZFQKQSLFXPI-UHFFFAOYSA-N	422.366	5.078	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)n(-c3ccc(C)c(C)c3)c1C)O2	587389293	KNFSZZAPHRIITO-SANMLTNESA-N	413.521	5.376	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)c1	587573881	UYNSBZFYRFOZLK-RDGATRHJSA-N	409.397	5.227	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccccc2)ccc1F	587894650	SZTZVJPGTBENMD-UHFFFAOYSA-N	412.291	5.510	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccccc2)c2ccccc12	587910160	MGHOQAGTLXRLKW-UHFFFAOYSA-N	411.888	6.154	30	1	HKEF	
Cc1ccc(Cl)c2c1[C@@]1(CCO2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963188903	BJFBZLUJMHMVPO-ZEQKJWHPSA-N	414.936	5.798	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2cccc(F)c2)nc1	963198853	WWSFBEQDQBZYOZ-WUFINQPMSA-N	419.503	6.100	30	1	HKEF	
CCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O	1772605404	CICRLEHVHJXVTD-UHFFFAOYSA-N	402.627	5.846	30	1	HKEF	
O=C1C(c2ccc(Br)cc2)=C2Sc3cccnc3N[C@H]2c2ccccc21	1857636230	SKEOYMUYHYMFMS-SFHVURJKSA-N	421.319	5.711	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@@H]3C=O	2356689070	XILGKUFKDWNZBF-BSZCVADWSA-N	418.662	5.618	30	1	HKEF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CC(C(C)C)CC2=O)C(C)(C)CCC1	27889565	UHVMPAKGFKRZRI-QEJWYMAZSA-N	420.637	7.649	30	1	HKEF	
CC(=O)OC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O	102030575	SQMKZWUACDCBHB-WOVMCDHWSA-N	408.881	5.510	30	1	HKEF	
C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@]1(C)CCn2cnc3ncnc(c32)N1	141604598	MHNDHDDEWMNMJM-QCFNLOJCSA-N	407.606	5.980	30	1	HKEF	
CCCc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(/C=N/c2nccs2)c1O	169345843	VJLGWTHOHUBOCE-FGCWKTIPSA-N	406.507	5.457	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2cc(/C=N/c3nccs3)c(O)c(C(C)(C)C)c2)cc1	169345844	BHAQBRILNDDGHG-INIGBHMASA-N	404.535	6.101	30	1	HKEF	
C=C(C)[C@H]1CCC(C)=CCC[C@@]2(C)O[C@@H]2CCC(COC(C)=O)=C[C@@H]1OC(C)=O	254133979	RIXLTYIHFJVDGY-UEQSERJNSA-N	404.547	5.058	30	1	HKEF	
CCN(CC)C(=O)CO/N=C(\c1ccc(SC)cc1)c1cccc2ccccc12	299821907	CJXQLZPCXSPYOO-OCOZRVBESA-N	406.551	5.199	30	1	HKEF	
CC(C)Oc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587192381	ZXPCQEWTERZRAW-GFCCVEGCSA-N	400.276	5.124	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(Cl)c2Cl)N1	587697721	TVLLYEOKEYZLAZ-XYZCENFISA-N	414.105	5.196	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732068	KMVLFUHIIYDUBD-PEBXRYMYSA-N	415.350	5.577	30	1	HKEF	
CCCn1c(C)cc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587752094	QEZZPYIBMUHMQA-YEJXKQKISA-N	418.354	5.108	30	1	HKEF	
C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@@H]1C	2356341626	SYNMJXGOQICKSJ-UXQJORHHSA-N	420.681	7.929	30	1	HKEF	
CN[C@@H]1CC=C2C=C3CC[C@]4(C)[C@H]([C@H](C)N=C(C)C)CC[C@]4(C)[C@H]3CC[C@H]2C1(C)C	2356426061	OGGMJUADVUDJGQ-QERGSRJTSA-N	410.690	6.969	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=NO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356529644	OHVJEOXDVIFIPO-IGWIYXKISA-N	413.646	7.037	30	1	HKEF	
C=C(C)C=Cc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC	2356569517	NCRSCUAICIRLHP-HSZRJFAPSA-N	420.505	5.911	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	628858	XLDSOGMNXXCDQH-GMQRBVGNSA-N	408.325	6.001	30	1	HKEF	
N#Cc1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1	27548711	OQKBUEOIKFHGHT-NSOVKSMOSA-N	408.545	5.370	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	103522979	NORRXNPSICWPMC-GJYNSDLRSA-N	421.924	6.105	30	1	HKEF	
CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1	114546066	ZRSQCVVTBIYEHE-HMVHHGGDSA-N	419.484	5.901	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(CC)(CC)OC1=O	299852884	YUXUWMYYRDVHJL-UHFFFAOYSA-N	410.595	6.896	30	1	HKEF	
CCCCCCCCCCC[C@@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587441437	FMDXOSSLFJKSNM-NLFFAJNJSA-N	416.558	5.665	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccc(OC(F)F)cc1	587625387	BUEQUTYDEYXCAO-UHFFFAOYSA-N	423.303	6.706	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1Oc1ccc2ncccc2c1N	587899549	DAASPICTTRGVQN-UHFFFAOYSA-N	414.892	5.980	30	1	HKEF	
COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccc(C#N)cc3)cc2)cc(OC)c1	1772638781	HBTAPVCUOOGDKQ-HLSRHWEPSA-N	410.473	5.398	30	1	HKEF	
CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N)n3)s2)cc1	1857760177	NZPSHGNLCBESKM-UHFFFAOYSA-N	424.574	5.230	30	1	HKEF	
COc1ccc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)cc1OC	1857772245	DMULGVDAEZZGAB-PWDIZTEBSA-N	413.311	5.686	30	1	HKEF	
C=C1[C@H]2CCC3=C4CC[C@@H]([C@@H](C)CC[C@@H](CC)C(=C)C)[C@]4(C)CC[C@@H]3[C@@]2(C)CC[C@H]1O	2356399163	OTYCHMHECAQJQN-AUTMCOBLSA-N	424.713	8.255	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](O)C=CCCCCCCCCCO	2356556432	APNXBSZKFIAFGU-MUUNZHRXSA-N	424.754	8.888	30	1	HKEF	
CCCCCCC[C@H](CC=CCCC(=O)NCCC[C@]12O[C@H]1CC=C(C)C2=O)OC	2356697536	TZKDBWFPJPESAO-SLSDLSHTSA-N	419.606	5.042	30	1	HKEF	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2=Nc1ccc(N=C2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1	263591656	SCDLLHGZJNONCR-TVVQXOPJSA-N	404.554	5.882	30	3	HKEF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)c3ccccc3C2=O)C(C)(C)CCC1	27889125	JYABEAZOVFCBOD-UZLKZSPASA-N	412.573	7.524	30	1	HKEF	
N#Cc1c(/C=C/c2c3ccccc3cc3ccccc23)c2cc(Cl)ccc2oc1=O	71296838	LAKHRLLMBGFAHW-ZHACJKMWSA-N	407.856	6.795	30	1	HKEF	
Clc1ccc(Oc2ccc(/C=N\Nc3nc4ccc(Cl)cc4s3)cc2)cc1	73224195	SOSVWCOFWBWLLM-FMCGGJTJSA-N	414.317	6.841	30	1	HKEF	
C=C(C)/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1	100077328	CZECWCCJJGKHQY-HFHNTLNYSA-N	400.559	5.209	30	1	HKEF	biogenic,in-vitro
CCCCCCCCC(=O)N1C(=O)C[C@@H](C2c3ccccc3-c3ccccc32)C1=O	103278040	LXPFSDWDUPUVPJ-QFIPXVFZSA-N	403.522	5.451	30	1	HKEF	
COc1ccc(CC/N=C2\CC(C)(C)CC(O)=C2C(=O)Cc2ccccc2)cc1OC	103541935	ZEAGCPZINCEHDD-NHFJDJAPSA-N	421.537	5.131	30	1	HKEF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	199118417	MHRFLGDBPPPYBG-CSPUNEGPSA-N	408.670	7.785	30	1	HKEF	
Fc1c(F)c(F)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1F	587090090	KJMPLQMOTNOMEC-UHFFFAOYSA-N	408.117	5.044	30	1	HKEF	
CCCCCCCCCCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587401149	QJTVQXVNARBWCG-RUZDIDTESA-N	409.570	6.803	30	1	HKEF	
CCCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599800	HNVUNSCLDZCMSN-JYFHCDHNSA-N	410.554	7.033	30	1	HKEF	
N#Cc1c(-c2ccc(Br)o2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625187	DPERNICFSBLRIA-UHFFFAOYSA-N	423.110	6.100	30	1	HKEF	
CCc1ccc(CC)n1-c1c(Br)cc(Br)c(Cl)c1C#N	587934086	AWCGJNBUOXWKCK-UHFFFAOYSA-N	416.544	5.652	30	1	HKEF	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(N(C)C)cc3)C[C@@H]12	5582684	LDMKWZWZDAKONI-OEOINTFNSA-N	415.577	5.880	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)C[C@]3(Cl)C#N	5715510	XIKQGVFXBDQCPL-REDSAUGUSA-N	403.994	5.876	30	1	HKEF	
N#Cc1cccc(NC(=O)CSC(=S)N(Cc2ccccc2)c2ccccc2)c1	13983611	SXXMSDXMSMDFNM-UHFFFAOYSA-N	417.559	5.222	30	1	HKEF	
CCN(CC)CCOc1ccccc1O/C(=C/c1ccccc1)C(=O)c1ccccc1	27860260	CNJRWHSLVBNSNT-YYADALCUSA-N	415.533	5.710	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC[C@H](CCCO)NC(C)=O	43682613	BQJVTSXUVVBPEH-VWLOTQADSA-N	413.687	6.542	30	1	HKEF	
CCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCC(=O)O	44093570	UYHIJOWEDGWSLA-NRFANRHFSA-N	411.627	6.187	30	1	HKEF	
C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1O	71331541	PHBWZXJQJLPZNA-KTRBRXNASA-N	417.299	5.445	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2ccccc2-c2cccc3ccccc23)c(OC)c1	72107796	DBGDVTYJILMCND-FOCLMDBBSA-N	424.496	6.429	30	1	HKEF	
COc1ccc2c(c1)/C(=N\O)c1c-2c(Nc2cccc(/C(C)=N/O)c2)nc2ccccc12	84669091	VHKSMHVUAYCYBI-IWEJCQHHSA-N	424.460	5.392	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC	86051745	INYZHMFILKJYAJ-SSEXGKCCSA-N	422.826	11.805	30	1	HKEF	endogenous,in-man
CCOC(=O)N[C@@H]1CCc2ccc(C#N)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1	88260545	OAERTTLQWFCLCB-FXAWDEMLSA-N	403.309	5.252	30	1	HKEF	
O=C1/C(=C/c2cn(Cc3ccccc3Br)c3ccccc23)N2CCC1CC2	101673114	NXVQEYOHNGHION-XKZIYDEJSA-N	421.338	5.088	30	1	HKEF	
CO/N=C(/c1ccccc1Cl)c1ccccc1COc1ccc(C(F)(F)F)cn1	103276187	MJGGTNJREICKPT-NHFJDJAPSA-N	420.818	5.732	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936908	RCXORQWZHHYMBR-JPRDLOIHSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C=C(C)[C@@H](C)Cc1c(O)cc2occ(-c3ccc(O)c(CC=C(C)C)c3)c(=O)c2c1O	238747448	QRMRCFAGSOJASD-INIZCTEOSA-N	420.505	5.840	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CCN=C2C3=C(CC[C@@]21C)[C@]1(C)CCC(=O)C[C@@H]1CC3)C(C)C	238752518	QRYJQLCJIPGQPY-OSRFAMCOSA-N	409.658	7.342	30	1	HKEF	
CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)CCCO	238766634	FTNZYJHYERPLRL-VYKXQMBHSA-N	412.614	5.975	30	1	HKEF	
C=CC[C@@H]1C(=O)Nc2cc(NC(=O)Nc3ccc(F)cc3)c(N(CCC)CCC)cc21	473106854	YHFKNYFCQNTYJN-SFHVURJKSA-N	424.520	5.708	30	1	HKEF	
CCCO[C@@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885314	YSNADRREDIAQGH-QFIPXVFZSA-N	418.364	5.582	30	1	HKEF	
Cc1ccccc1NC(=O)C1=C(c2ccccc2)NC2=C(C(=O)CCC2)[C@@H]1c1ccco1	1857562783	DEXQVTQNPOKOLH-DEOSSOPVSA-N	424.500	5.332	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3cccc(Br)c3)C2=O)c1OC	1857748449	BVHGDLUTTJLVQI-DEGBXGGYSA-N	413.311	5.686	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@](C)(O)C[C@@H](O)CC(C)C	2356589692	PFGAVEWICNHWDW-LQXCWRENSA-N	416.646	5.705	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(C=C3Oc4cc(O)ccc4C3=O)ccc(O)c2O1	2356629476	GOYFIGNIEXZSOK-RUZDIDTESA-N	404.462	5.625	30	1	HKEF	
CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C(=O)C=CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356632029	VBJZKTOFAFJBGM-BRGWHZMZSA-N	424.713	8.089	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1Cc1c[nH]c2ccccc12	2356643445	SYFJYRUTNACAQV-RSGSHXSCSA-N	405.626	7.207	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356790453	FPDLQKWKQVVGBW-AHOBNDERSA-N	412.658	7.022	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356799143	UBFNCXLIGOZQPE-OXKYWHGHSA-N	414.674	6.526	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]34C)(C2)[C@H]1OC(=O)/C(C)=C\C	36374885	BJWJSOYJPSJWKC-PEHRCROWSA-N	400.559	5.528	30	1	HKEF	
C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	44387838	QBELBHLXULBXFK-RTOMBPRPSA-N	410.598	5.875	30	1	HKEF	biogenic
COc1ccc(/C(=C\c2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	45353493	MADVTRIUWXKZMN-KGENOOAVSA-N	404.462	5.145	30	1	HKEF	
O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3ccccc3OCc3ccccc3)cc1)O2	96916710	ASQTULROGOTYLW-SANMLTNESA-N	410.469	5.412	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1	103867936	RAAQGUJDMJRBDG-RHACDDPVSA-N	417.505	5.460	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(F)cc2)/C1=C(/O)OCCOC(C)C	104105616	WVYMSYAQPFDFAW-HWNIBJRTSA-N	415.505	5.238	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	208950253	OFHCOWSQAMBJIW-IBSLSIDRSA-N	400.647	6.590	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C	255211804	GCXSMYXKPCHVRB-HGOBKYDWSA-N	424.757	9.610	30	1	HKEF	
CCC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	299865059	NCAWQFVILRWVLE-VWLOTQADSA-N	413.561	6.327	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@](C)(O)C(C)C)[nH]c2cc1Br	586886160	FEGBNDBCJUNSPK-HXUWFJFHSA-N	411.384	5.928	30	1	HKEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587192278	XWFOTMUFNZGJSQ-VIFPVBQESA-N	410.193	5.356	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587438886	IVBBKBSQCHTYGG-KCVHQNEMSA-N	419.521	5.219	30	1	HKEF	
CCOC(=O)c1ccc(Nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587906327	AFXYLFGRDHFLAK-UHFFFAOYSA-N	405.881	5.669	30	1	HKEF	
N#Cc1ccc([C@@]2(c3cnc4ccccc4c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1	963104859	IMXRFHGAFWBREC-LEAFIULHSA-N	419.503	5.558	30	1	HKEF	
C=C1[C@H](C)CCC[C@@]1(C)CC[C@]1(C)C=Cc2c(O)c(OC)c(OC)c(OC)c2O1	14589321	BHHCUPWHSLBPJW-BDJFWFNGSA-N	402.531	5.745	30	1	HKEF	biogenic
CC(C)=CCC[C@@](C)(O)CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	14884924	BQRLJINJRBLFJV-CUVMYHFPSA-N	410.510	5.130	30	1	HKEF	
C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(=O)/C=C\c3ccc(OC(C)=O)cc3)[C@@H]12	34451447	NODAOWXEWQRHNU-FHGMYRJJSA-N	410.554	5.966	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	42802751	JMBQPTZPRPQDNP-ZGRMRYKKSA-N	418.662	5.571	30	1	HKEF	
N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl	58576528	BAUZWUSZPXPFMT-JOCHJYFZSA-N	419.843	5.405	30	1	HKEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H](NC)C1	85544946	UXTJCEHLGPWUQL-ANASRUAZSA-N	412.662	5.096	30	1	HKEF	biogenic,in-vitro
Fc1cc2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2cc1C(F)(F)F	587124121	ILQBGKUSHGWPSJ-UTCJRWHESA-N	406.326	6.503	30	1	HKEF	
C=CCN(CC=C)Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC	587507815	SPNSOJJUMVKPOF-AREMUKBSSA-N	417.549	5.455	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#Cc3ccccc3)c2)N1	587817936	FQSHVRJPINZKQM-GYCJOSAFSA-N	420.325	5.612	30	1	HKEF	
C=CCC[C@]1(c2ccc(Br)cc2)NCCc2c(Cl)cc(Cl)cc21	963113243	QGECOWFVPZRCKT-LJQANCHMSA-N	411.170	6.111	30	1	HKEF	
N#CCCCCC[C@]1(c2ccccc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963183321	BEIFEXGEZGTUIZ-WDYNHAJCSA-N	419.572	6.527	30	1	HKEF	
C[C@]1(c2ccc(O)c3ncccc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963192915	QUEWGCIKGLAUDM-RPLLCQBOSA-N	405.501	5.327	30	1	HKEF	
N#Cc1ccc(-c2[nH]c3cc(Cl)ccc3c2[C@@H](C[N+](=O)[O-])c2cccs2)cc1	1857581323	DUCLCGXDGAPDOA-KRWDZBQOSA-N	407.882	5.830	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C=C(C)C(=O)O	2356583391	SJZUAPDAKBPNQS-DQEYMECFSA-N	408.711	9.331	30	1	HKEF	
CCCCCC[C@@H]1CC[C@H]2CC3=C(CCC[C@H]4CCNC(=N)N4)C(=O)C[C@]31C2(C)C	2356606604	WLDMEKAHOYZAFN-WWMMDOJLSA-N	413.650	5.725	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C)C(C)C	2356657202	XSZORHZOJFLYHY-PCHCBWSISA-N	412.702	7.801	30	1	HKEF	
C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1)C(=O)O	13557770	WNTUWXVFZSTHHX-FXZATJRASA-N	418.493	5.522	30	1	HKEF	
CCCCCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1	28567273	LZWZUVUHAVPXNW-WNWKZZTRSA-N	402.531	5.002	30	1	HKEF	
CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@@H](C)[C@@H](O)C[C@]2(C)C1	34203492	BPKSFYCMZKFDCC-DEVRQHFYSA-N	420.593	6.134	30	1	HKEF	
COc1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(Cl)c2C#N)cc1OC	48998911	NDVFPWRSGDJOAW-UHFFFAOYSA-N	404.897	5.837	30	1	HKEF	
C/C(=C\c1cc2ccc(C)cc2nc1Cl)C(=O)c1cccc(Br)c1	71295663	YJNTVCPMZLEJDG-UKTHLTGXSA-N	400.703	6.245	30	1	HKEF	
N#C[C@@H](c1ccccc1)c1c(Cl)cnn(C2c3ccccc3-c3ccccc32)c1=O	73351262	BWFJRRVNUQTGTA-NRFANRHFSA-N	409.876	5.170	30	1	HKEF	
COc1cccc(-c2cnc3c(/N=C(\C)O)cc(-c4ccccc4CN(C)C)cn23)c1	82082572	HIGVPFKBDGGSFM-UHFFFAOYSA-N	414.509	5.346	30	1	HKEF	
CCCCCC/C=C\CCCCCCCC/C=C/CCCCCCCC(=O)OC	238761211	YUWANOAKLVPZPZ-ATPACARQSA-N	406.695	9.094	30	1	HKEF	
Fc1cc(C(F)(F)F)c2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2c1	587126493	XSCQWWSVJGNQRN-UHFFFAOYSA-N	424.341	6.053	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1I	587917476	KNYSOSIACOGTOF-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
C=C1CC[C@H](O)C(C)(C)[C@H]1CCC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1	2356376103	PEGSMXNXCHMFEB-DPZBCOQUSA-N	412.614	6.644	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NC[C@@H](C)CC)C1=O	2356582592	OQBIQYAAYLIDNT-UHTFJDQWSA-N	413.602	5.659	30	1	HKEF	
CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356636580	MXVADBXVPOEEOT-QHHUTSGKSA-N	416.646	5.539	30	1	HKEF	
CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC3CCCCC3)cc2Cl)s1	28821909	OLPMYYDZKUUWGE-CQSZACIVSA-N	418.946	5.176	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@@H]1[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	49052349	AGBZRKHLYUXLNW-LMFASAPVSA-N	403.353	6.044	30	1	HKEF	
CCCCCCCCCCCCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21	49881843	JKEMKBJYINTSCQ-XTQSDGFTSA-N	413.602	6.983	30	1	HKEF	
C/C(=C\C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CC/C=C(\C)Cc1cc(C)co1	101562036	BNCKLSYUMPIDKU-PYGWAEJBSA-N	422.565	6.671	30	1	HKEF	
CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(Cl)cc2C1	103204972	GBWROZNJZPXWIO-LPHPLFSASA-N	411.885	5.033	30	1	HKEF	
Cc1cccc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=O)c1Br	103259670	MPTBXQPWMVLEKV-UHFFFAOYSA-N	410.271	5.162	30	1	HKEF	
C/C(=N\c1ccc(C(C)(C)C)cc1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2	169727442	SYFDLEQHBMSTJP-QPFNJAHXSA-N	424.610	5.503	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587801237	DYIFPRURDWRCKW-QKVFXAPYSA-N	412.306	5.069	30	1	HKEF	
CCc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2c1	587965419	SJPMEFHDBYMQOI-CWALWUPHSA-N	420.641	7.062	30	1	HKEF	
C=C(C)COCCNc1ccc([C@]2(C)NCCc3cccc(-c4ccccc4)c32)cc1	962673511	YWNVNCVGAIZVTO-NDEPHWFRSA-N	412.577	5.767	30	1	HKEF	
CCC(C)(C)[C@@]1(c2cccc(C)c2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198940	XCUKWBVYVYELEV-PQHLKRTFSA-N	422.616	7.106	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC=Cc1cc[nH]c1C(=O)OC	2356312740	JDEIXEYWOPXWJN-UHFFFAOYSA-N	417.678	8.856	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C	2356478613	KVMYKLHJBYIOKD-MGDWPUMZSA-N	412.658	6.542	30	1	HKEF	
C=C1CCC(=O)C=C1C=C[C@]1(O)CCC[C@]2(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]12	2356582160	CIYNDEHOHLAUJG-BUSIPVBWSA-N	414.630	5.913	30	1	HKEF	
CCCCCCC=CCCCCCCCC[C@@H]1CC1=CCCC=CCCCC(=O)O	2356640764	PPYYHEIKKRPVLF-AREMUKBSSA-N	416.690	9.171	30	1	HKEF	
C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCCC#N)c2ccccc21	38142836	ARKGRBCZTQMMIF-UHFFFAOYSA-N	413.525	5.166	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCCCCC	84889701	RVDWAVHWGUAQLV-ZEQRLZLVSA-N	413.687	6.276	30	1	HKEF	
CCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)C	96932780	ZRCKXQBEYOHIHI-UHFFFAOYSA-N	405.713	5.339	30	1	HKEF	
CCCCCCCCCCCCC[C@@H](CCCCC)C1=C(O)C(=O)C(C)=C(O)C1=O	103220075	WQBCMSRNKZRXJC-OAQYLSRUSA-N	420.634	7.680	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2ccc(O)cc2)/C1=C(/O)OC(C)C	103895210	HQCGMYKLHOADSF-RHACDDPVSA-N	417.505	5.546	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#Cc2ccccc2)(c2ccccc2)N1	587816059	SVLOODXAUOBDRL-BXKMTCNYSA-N	420.325	5.418	30	1	HKEF	
CCOc1cc(C=O)c(C#Cc2cc(Cl)ccc2OC)cc1OCc1ccccc1	587901363	ZSBWDLNCDRZJJB-UHFFFAOYSA-N	420.892	5.539	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(-c3cccc4ncccc34)nc2c1	587910230	QCHWXPRYKMHUGU-UHFFFAOYSA-N	410.864	5.235	30	1	HKEF	
CCOc1cccc2[nH]cc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c12	963202969	JCAVTOLRWNPNDB-IGKIAQTJSA-N	407.517	5.779	30	1	HKEF	
CCC1=C(O)c2c(oc(-c3csc4cc(O)ccc34)cc2=O)C(CC)(CC)C1=O	1772598879	LKTADZUAYYRORB-UHFFFAOYSA-N	410.491	5.547	30	1	HKEF	
CCCCCCC=CCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2356413222	SKQHGVYVWIKEKJ-QHCPKHFHSA-N	417.590	5.761	30	1	HKEF	
CC[C@H](C)C[C@@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356546158	BSQFDRHCLGWIGE-LZLYRXPVSA-N	414.586	6.536	30	1	HKEF	
C=C(C)[C@H](O)CC[C@@]1(C)C=Cc2c(cc(C=Cc3ccccc3)c(C(=O)O)c2O)O1	2356546797	QZXIGSCOPYCLDI-CJFMBICVSA-N	406.478	5.142	30	1	HKEF	
COC(=O)CCC[C@@H]1C[C@@H]1[C@@H](C)C=CC=C(C)CCC[C@@H](C)CC#CBr	2356648822	QKSQHUJBUPFKLU-CIAFKFPVSA-N	423.435	6.657	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@H]3C=O	2356689071	XILGKUFKDWNZBF-FLOLOQQKSA-N	418.662	5.618	30	1	HKEF	
CC[C@@H](C)C(=O)C1=C(O)[C@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	13308334	FHYRSQGERVECQU-UXHICEINSA-N	414.586	6.237	30	1	HKEF	endogenous,in-man
Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1	13674267	YBZPTFKPXHZAER-UHFFFAOYSA-N	424.588	5.569	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ncco2)o1	34803578	FQFIBMVLRKUBSX-KTKRTIGZSA-N	400.563	7.550	30	1	HKEF	
CC(C)c1c([C@H](C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O	40584947	QLBYCVYQWDUEDU-HXUWFJFHSA-N	403.551	5.737	30	1	HKEF	
CCCCCCCCCCCCCCOc1c(Cl)cc(C(=O)OC)cc1Cl	169336632	AVVWZJHVWVMRSY-UHFFFAOYSA-N	417.417	7.860	30	1	HKEF	
Cc1ccc(COc2ccccc2-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)cc1	200822442	RMGZRZFXSBVALV-UHFFFAOYSA-N	408.457	5.602	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O	257556108	UOHNARRKDSHFLD-LHCWKORTSA-N	410.642	6.654	30	1	HKEF	endogenous,in-man
FC1(F)Oc2cc3nc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)[nH]c3cc2O1	587094594	DDEAMCDDNOWUBO-UHFFFAOYSA-N	410.220	5.589	30	1	HKEF	
C[C@H](C#N)c1cccc(-c2nc3c(Br)ccc(Br)c3[nH]2)c1	587187915	LZPYTEWQCSUUBA-SECBINFHSA-N	405.093	5.382	30	1	HKEF	
CCCCCCC[C@@H]1CCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587354647	OKDWZEUDDSQOLG-OXTYCOSGSA-N	410.529	6.790	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1	587912612	LOTBCBCXEWIVCN-MRXNPFEDSA-N	408.725	5.620	30	1	HKEF	
COc1cc2nc(/C=N/c3cccnc3Nc3ccccc3)sc2c(OC)c1OC	1772644202	BJJCUAAXNQEWSH-ZMOGYAJESA-N	420.494	5.211	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(F)cc4)[C@@H]2CC[C@]1(O)C3	1772644339	LPBCNGZNLWNXEQ-MANNIYNOSA-N	411.561	5.392	30	1	HKEF	
C=C[C@]1(C)C[C@H](C=C(C)CCC=C(C)C(=O)O)Oc2oc3cccc(C)c3c(=O)c21	2356511303	FYIXZNJCJVZKAH-AVRWGWEMSA-N	408.494	5.454	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356652527	GQXHQDCLIABAJK-VNUVBTIBSA-N	406.610	6.638	30	1	HKEF	
N#Cc1ccc(F)cc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F	13678273	MTOXGGJOEHOEJT-UHFFFAOYSA-N	400.310	5.232	30	1	HKEF	
CCCCCCCCCCCCCCCCCN(CC)c1ccc(C(=O)O)cc1	43664512	YVTMANRNFDBNJU-UHFFFAOYSA-N	403.651	8.083	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O	49872323	BUINZVPKMRXEMB-UHFFFAOYSA-N	404.635	7.637	30	1	HKEF	biogenic
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C	66079275	ZYAWSDGOPQRREN-SGJHLFKVSA-N	424.713	8.399	30	1	HKEF	biogenic
C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc12	84687933	JRAZHHOUMDIHEG-ILBGXUMGSA-N	405.542	5.346	30	1	HKEF	
N#Cc1ccc([C@H](O)CCc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1	96258450	ZTYMJRZIERRCMW-JOCHJYFZSA-N	417.505	5.290	30	1	HKEF	
C=CCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCC=C)c(CC=C(C)C)c3O2)cc1	103203965	YWZFQSOBRJUNKR-QHCPKHFHSA-N	420.505	5.737	30	1	HKEF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(C#N)cc(Cl)c2[nH]1	587034098	NBOKFUFDYSLZCH-OAHLLOKOSA-N	408.914	5.574	30	1	HKEF	
CCCCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12	587272972	FYHXTQZTBVYCEJ-UHFFFAOYSA-N	410.352	6.186	30	1	HKEF	
Brc1cccc(C=NNc2ncnc3cc(-c4ccccc4)sc23)c1	958064367	JTAZQVDHKPILPM-UHFFFAOYSA-N	409.312	5.567	30	1	HKEF	
C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4cccc(Cl)c4)cc(C)c3CC[C@@H]12	1772582220	WJIRIYPEZWRQJS-XECBNOGISA-N	408.881	5.292	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC(=O)C2=C3C=CC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356468332	XRXZKBAAJAKIMB-LHZMNZSLSA-N	408.626	6.430	30	1	HKEF	
C[C@@H]1C[C@@H]2O[C@@]23[C@H](C)[C@@H]2[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]42C)N3C1	2356489459	ZHQLRICLESKKLJ-FDQYWGNSSA-N	409.614	5.200	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)C=C[C@@]34C)[C@H]12	2356598256	KWSAGEUCYXRPTA-ZWPFISNSSA-N	424.713	7.801	30	1	HKEF	
CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@H]([C@H](C)C=CC(C)C)[C@]21C	2356728556	NACRYBSGHPQZTL-QGNUMETMSA-N	424.625	6.300	30	1	HKEF	
C[C@H](C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1	13479052	FXZFSCKMFVVVIA-FGZHOGPDSA-N	423.516	5.285	30	3	HKEF	
N#Cc1cccc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	27547772	UTAKSYGAZXEURO-IZLXSDGUSA-N	408.545	5.370	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	36188830	LHFFYCSBQXAENY-OJBFAIPGSA-N	413.646	6.221	30	1	HKEF	
CCCCCC/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC	43442975	QYPUEQPGGJYCOM-FENKXEJFSA-N	410.620	5.102	30	1	HKEF	
O=C(/C=C/c1c(F)cccc1C(F)(F)F)/C=C/c1c(F)cccc1C(F)(F)F	66263722	ZDPFHZWDONSKTC-FIFLTTCUSA-N	406.272	6.298	30	1	HKEF	
CC(C)CCC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1	101467766	YJZAOWJLGCAVLK-VWLOTQADSA-N	410.579	6.401	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccccn2)/C1=C(/O)OC(C)C	104076298	AZCBIKPSEYPHPK-DGLKGXESSA-N	402.494	5.235	30	1	HKEF	
COc1ccccc1COc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N	200832992	JQSSMIBJGOLTET-UHFFFAOYSA-N	424.456	5.302	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O	204669022	IULLONOWHWWBGW-IKVXSIABSA-N	408.626	7.937	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326620	CPWWRGFXXJYMCF-WNOPAQSVSA-N	421.855	5.610	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(Br)cc1F)CC2=O	587466132	KAQXGHLFZSRHIZ-FQEVSTJZSA-N	418.262	5.021	30	1	HKEF	
COc1cccc([C@]2(CCCCC#N)c3cccc(F)c3CCN2[C@H]2CCSC2)c1	962715134	VEYSGEKYLKGGKY-NBGIEHNGSA-N	424.585	5.525	30	1	HKEF	
N#Cc1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)c2ccccc12	1772584855	BSOOSWQZIPFCKO-QAQDUYKDSA-N	421.508	5.016	30	1	HKEF	
CCCCCCCCn1cc(CNC2Cc3ccccc3C2)c2ccc(OC)cc21	1857744975	FLJVEIUZDFUYSE-UHFFFAOYSA-N	404.598	6.267	30	1	HKEF	
Clc1cccc(CC/N=C2\N/C(=N\CCc3cccc(Cl)c3)c3ccccc32)c1	26718372	ICHVWCGMMGNCCF-UHFFFAOYSA-N	422.359	5.575	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2oc(-c3ccc(O)cc3O)cc(=O)c2c1O	33832196	BEKAYYCNIPENDS-HNNXBMFYSA-N	422.477	5.374	30	1	HKEF	biogenic
COc1ccc2c(Nc3ccc(/C(C)=N/OCCN)cc3)c3c(Cl)coc3nc2c1	72110131	LWAOJFHRPKXTDH-UVHMKAGCSA-N	424.888	5.086	30	1	HKEF	
O=C1Nc2ccccc2[C@@H]1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1	169721296	UDRGFSBOBBHXAB-HEBMYIDGSA-N	409.533	5.529	30	1	HKEF	
COc1c([C@@H]2OC(C(=O)CC(C)C)=C(C)[C@H]3CC[C@H](C)[C@H]32)c(=O)oc2cccc(C)c12	238770089	KQGAIGDLVVMDTI-BWIYXDQASA-N	424.537	5.733	30	1	HKEF	
Fc1cc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2cc1C(F)(F)F	586910598	RJFNFQQHTPZPHI-FQEVSTJZSA-N	412.427	5.370	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)n(CC(F)(F)F)c1C)CC2=O	587460858	KMTJPHFYNKBNFR-OAQYLSRUSA-N	420.431	5.100	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(N3CCCCC3)cc1)CC2=O	587475829	QEWOELICKKFYDV-RUZDIDTESA-N	404.510	5.109	30	1	HKEF	
CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccccn2)C=C1	1857537056	WVMSGVAZKRBOHF-ISLYRVAYSA-O	422.593	5.437	30	1	HKEF	
CCCCCCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1	1857606318	QUHRCNRDGKUFCY-IZZNHLLZSA-N	403.651	6.170	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356522258	BBHCCPPTUVZQEO-QOIQIXRMSA-N	416.646	5.539	30	1	HKEF	
CCC/C=C/C=C/c1cc(C#N)ccc1CO[C@@H](c1ccc(C#N)cc1)c1cncn1C	13554092	ZEIRRWOZIKZYIO-XOZCBKRKSA-N	422.532	5.839	30	1	HKEF	
C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](CCCCCCCC)[C@@]4(C)CC[C@H]32)OC1=O	43967603	HGNUUNGSZFJGMX-MWWNBNJISA-N	400.647	7.468	30	1	HKEF	
CN1c2ccccc2C(=O)N(c2ccccc2)[C@H]1c1ccc(-c2ccc(C#N)cc2)s1	95584314	SPFJDFRPFTWOKP-VWLOTQADSA-N	421.525	6.082	30	1	HKEF	
C=C(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)C(C)C	152913809	MWHOVZWWDCJZFC-GJAZBXDESA-N	414.718	7.881	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@H]1Cc1c(O)cc(C)oc1=O	238745081	VRKARWSULIQQLF-BAERFEIBSA-N	414.586	5.382	30	1	HKEF	
CC1(C)CC(=O)C2=C(C1)Oc1ccc(Cl)cc1[C@H]2c1c(C(=O)O)[nH]c2ccccc12	299840992	XFNCXDUOARVBFW-IBGZPJMESA-N	421.880	5.687	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cccc(C(F)(F)F)c1	587625938	NISLBISIPNYBQK-UHFFFAOYSA-N	411.267	7.200	30	1	HKEF	
CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587645525	YEXAMUBOASQMMG-UHFFFAOYSA-N	414.277	5.594	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587774631	NBMPJSYNVIWJIH-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)cc3OCc3ccccc3)C2)cc1	36382242	LJHDHZTZRCFVGG-HXUWFJFHSA-N	402.465	5.943	30	3	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	28568525	UHMPCVGLSKFXHR-KQYNVCTOSA-N	416.646	5.705	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O	29552075	GMRQFYUYWCNGIN-DWMJCGAESA-N	416.646	5.705	30	1	HKEF	
CCc1c(CCCC(=O)O)cccc1-c1cnn(-c2ccc(OC(C)C)c(C#N)c2)c1	84688865	ODVQCGOYDCIKRG-UHFFFAOYSA-N	417.509	5.168	30	1	HKEF	
COC(=O)c1ccc(Oc2ccc3nc([C@@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)cc1	587190518	JNIQGBBGBODHIE-OAHLLOKOSA-N	413.433	5.153	30	1	HKEF	
CCOC(=O)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cccc(F)c12	587633546	GNKCHTJCJSTMNX-UHFFFAOYSA-N	419.296	6.188	30	1	HKEF	
CCO[C@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(C)C	587884904	RVCQJJILQLVLEB-QHCPKHFHSA-N	418.364	5.437	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(C(C)(C)C)c2C(=O)O)cc1	587906478	HIXXHRCUULTEBC-UHFFFAOYSA-N	409.869	5.399	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(C(F)(F)F)cc1N	587913718	DPWGELFDRFFPKL-UHFFFAOYSA-N	404.613	5.112	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C)nc2[nH]1	587965849	YYAAUVNJROJAOI-RWELCFJOSA-N	407.602	6.203	30	1	HKEF	
Cc1ccc(-c2ncc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)s2)o1	963191720	HNJSNYXMVJRCGK-URXFXBBRSA-N	411.530	5.924	30	1	HKEF	
CC[C@H](C)C(=O)C1=C(O)[C@@]2(CC=C(C)C)C[C@H]3C(C)(C)[C@H](C(C)C)C[C@@]3(C1=O)C2=O	1642676704	ROLZWAHEARSTTL-VYTDPBQMSA-N	414.586	5.617	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356285406	IVVQZKHUQOPDBT-YBRWCDBESA-N	410.642	6.510	30	1	HKEF	
CC(C)=CCc1c(O)c(C(=O)C=Cc2ccc(O)cc2)c(O)c2c1OC(C)(C)C=C2	2356411039	WXGMWAVCDCMEQJ-UHFFFAOYSA-N	406.478	5.392	30	1	HKEF	
C=C(C)C[C@H](O)c1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2	2356725194	KWDJFSBAPITKPC-SFHVURJKSA-N	420.461	5.055	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)O[C@@H](CF)COP(=O)(O)O	43481664	JTRDAOCJEIRXNJ-SFHVURJKSA-N	412.479	5.458	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1CC(=O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1	44138365	VEJOGRTUHYXNOZ-AOYPEHQESA-N	416.602	6.376	30	1	HKEF	biogenic
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	45315820	HQJPDAPYXZGRSF-SVPSOKIXSA-N	400.647	6.520	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	261498178	RUVUHIUYGJBLGI-VHVVZHQXSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
C=C1CCC=C(C)CC[C@@H]2C([C@@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	299806797	TVJNNVZCBNICJU-CAUSLRQDSA-N	402.531	5.387	30	1	HKEF	
C=CCc1cccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12	587165624	GTHFIPZYXPYYPB-UHFFFAOYSA-N	423.495	5.768	30	1	HKEF	
Cc1ccc(C(=O)/C=C/c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)cc1	587967962	QGYXSNHYXMHTPN-CMDGGOBGSA-N	413.315	5.565	30	1	HKEF	
N#CCCCCCC[C@@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962919734	LBYWXEKRMIJASC-REWPJTCUSA-N	414.908	5.186	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1[CH]C=CC=C1	2356321907	DHBPBQXWSIPMCT-SVPNHEPISA-N	422.589	6.211	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)OC	2356413110	NQMAYSSBSGBGBU-UHFFFAOYSA-N	408.711	9.318	30	1	HKEF	
CC=C(C)[C@@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@@H]2[C@@H]1C(O)=C1C(=O)[C@H]([C@@H](C)CC)N(C)C1=O	2356733657	MGZPBOOSKMHNIE-PVRQYLTQSA-N	413.602	5.465	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C=C(C)C)C(=O)O)[C@@H]2CC[C@@H]1C3	14486217	ASLLCTOMCFLARW-CINVYTOMSA-N	400.559	5.530	30	1	HKEF	biogenic
C[C@@H]1CC/C(=C\c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c21	31894663	CZCCOGFLWHSCNZ-RFRKOGIWSA-N	420.343	6.947	30	1	HKEF	
CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1	49757443	PZOAKWJCIFLPPI-XIEYBQDHSA-N	400.494	6.538	30	1	HKEF	
CCCCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(O)cc23)[C@@H](CC)C1	49917837	ZDQKDHJIJPJDHT-BJKOFHAPSA-N	424.673	7.362	30	1	HKEF	
Clc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1	73223775	HTZRGHKVYRCQQT-FMCGGJTJSA-N	414.317	6.841	30	1	HKEF	
CC(C)=CCc1cc(/C(O)=C/C(=O)c2cc3c(cc2O)OC(C)(C)C=C3)ccc1O	102943563	KEPOAXFVMYKOPY-BKUYFWCQSA-N	406.478	5.573	30	1	HKEF	
C=CCOc1ccc(Br)cc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587457379	HTDATNXINBLAQX-HXUWFJFHSA-N	417.299	5.379	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735006	UICIJSGNQWATEM-NPMXOYFQSA-N	421.313	5.286	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1	587903026	VCBXVSHEEVKYNT-UHFFFAOYSA-N	411.288	6.046	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(F)c2[nH]1	587963386	UWPJSYDDKXDERO-WKKYHVCESA-N	410.577	6.639	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(O)cc1Br	963198923	BFJMSEBUTLMKNB-PKTZIBPZSA-N	419.322	5.367	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356457702	ZCUMDOJIWYOOIK-SOCASNSFSA-N	412.614	6.112	30	1	HKEF	
C=CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C	27863351	JSTBHIXANIUGGJ-SLEBQGDGSA-N	405.538	5.997	30	1	HKEF	
CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)cc([C@@H](C)CC)c2oc1=O	64548867	JAYOCSDJPJVZFF-KQPPXVQYSA-N	418.489	5.688	30	1	HKEF	
CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1	96901600	PKRLJALWWJCHMA-MTDXEUNCSA-N	410.477	5.162	30	1	HKEF	
CCCCCCOC[C@]12CC3=C(C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100879513	ZPSHOKYSYZJMRB-CGPXAAJGSA-N	414.586	5.572	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	255225567	LCFUUGFUQQAYMY-CFHMTZPPSA-N	410.686	8.009	30	1	HKEF	
N#Cc1cc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2cc1C#N	587082543	RIBBIWDRGNQXET-UHFFFAOYSA-N	421.847	5.547	30	1	HKEF	
C[C@@]12CCC(=O)C=C1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348909	FJLQENWBQFLZJV-QLBJFCOMSA-N	406.453	5.109	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OCC	587477096	DYRNVAWXGNVEQV-JOCHJYFZSA-N	410.510	5.577	30	1	HKEF	
CSc1sc(C#N)c2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)C2	587531525	LOKUEZLTQSJKQR-DEOSSOPVSA-N	423.603	6.054	30	1	HKEF	
C[C@]1([C@H](C#N)c2c(F)cccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587553956	BZMQKPOJZXUYJI-ODMCQALKSA-N	423.827	5.212	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587768983	FQLVCOCSPYKEIZ-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
COc1ccc2c(c1)[C@](CCC#N)(c1ccc(C(F)(F)F)cc1)N(C(C)C)CC2	962089447	JDVNJJBWDFDJNQ-QFIPXVFZSA-N	402.460	5.528	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)cc2F)nc2sccc12	1857602519	BIDNNVBSUGVBMV-UHFFFAOYSA-N	415.453	5.148	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C	2356400329	XBAJVKOPLNBYMB-FZWFDUJZSA-N	416.646	5.540	30	1	HKEF	
CO[C@@H](C=C(C)C)CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356443633	RMZWZXDQVAILGH-NRFANRHFSA-N	422.521	5.560	30	1	HKEF	
CCCCCCCCCC(=O)OCC=C(C)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@@]1(C)O	2356566150	WMOKHWUQKBOOIB-SQJMNOBHSA-N	420.590	5.108	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@@]1(O)[C@H]3C=O	2356689072	XILGKUFKDWNZBF-MBHZDEKOSA-N	418.662	5.618	30	1	HKEF	
CC1=CCC[C@H](C)[C@]1(C)CC[C@]1(C)c2ccc3c(c2O[C@@H]1C)C(O)=C(C)C(=O)C3=O	2356803944	XPMDQFHUZWVKKY-FXJOOGGESA-N	408.538	5.942	30	1	HKEF	
CC#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1	13472269	AIFHDJKXLWJZQA-UHFFFAOYSA-N	423.600	6.466	30	1	HKEF	
C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O)C(=C)C	14813228	NPTHXJUVZWZDJB-HXOBKFHXSA-N	408.494	5.601	30	1	HKEF	biogenic,in-vitro
C[C@@H](Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1	36177459	NCNDFNZUYLAINW-CQSZACIVSA-N	417.875	6.211	30	1	HKEF	
CC(C)[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21	42922766	IJAYQVNFSRGSQX-HSZRJFAPSA-N	406.482	5.294	30	1	HKEF	
Cc1cccc(-c2cn(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3c2)n1	49803341	CUVZNOXUJRNIRU-UHFFFAOYSA-N	401.473	5.389	30	1	HKEF	
CCCCCCCOc1ccc(NC(=O)Oc2cccc(N3CCNCC3)c2)cc1	95584237	KRCLPAGVJVBLJR-UHFFFAOYSA-N	411.546	5.056	30	1	HKEF	
C=C[C@H](OC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OC(C)=O)c(OC)c1	103213780	WIAFRILQGXQLJC-SIKLNZKXSA-N	416.901	5.484	30	1	HKEF	
N#Cc1ccc(NC(=O)N2CCc3cccnc3[C@H]2c2ccc(C(F)(F)F)cc2)cc1	143379279	PJWAFJPMMZFFDP-OAQYLSRUSA-N	422.410	5.152	30	1	HKEF	
C=CCOc1ccc2c(c1)SCc1ccccc1/C(CC)=C/2c1ccc(O)cc1	169366195	GOHGCXQNGFSDOM-XTCLZLMSSA-N	400.543	6.932	30	1	HKEF	
N#Cc1ccc(/N=N/Cc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1	169689320	OVYCKMRZOFENHM-OCEACIFDSA-N	408.421	5.603	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O)C[C@H]1O	253915976	LWQQLNNNIPYSNX-KXJCQQCPSA-N	412.614	5.091	30	1	HKEF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(C#N)cc4[nH]3)c(Cl)cc12	587077998	DVZPGISMFSZFJA-LBPRGKRZSA-N	407.857	5.287	30	1	HKEF	
CC(C)CO[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885320	YVGRQRJSNWHSHY-KRWDZBQOSA-N	418.364	5.437	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(/C=C\C(=O)O)ccc1OCc1ccccc1	587900992	SWOKVNPAJGYWOK-ZSOIEALJSA-N	418.876	5.425	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(O)cc2[nH]1	587964581	DIRXXLUIBHSRGW-LSIJGYGBSA-N	408.586	6.205	30	1	HKEF	
N#CCCCCC[C@]1(c2ccccc2Cl)NCCc2cc(-c3ccccc3)ccc21	962665056	JTYRLQVZZACAHF-MHZLTWQESA-N	414.980	6.870	30	1	HKEF	
CC[C@@H](C)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC	1911586053	NNIWSKRXHHVFEO-HQHKEGTISA-N	424.493	5.324	30	1	HKEF	
C=C(CCCC(C)=CC=C[C@H](C)CCCc1ccoc1)C[C@@H]1OC(=O)[C@H](C)[C@@H]1O	2356306766	RJBUJQUSGFZAMF-ZXHYAQOVSA-N	400.559	5.780	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)C=Cc3cc(O)ccc3O)c2O)O1	2356386977	CPEVXYSYBVNBGN-RUZDIDTESA-N	406.478	5.610	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)CCCC(C)C	2356399869	IQEQEOBGZMEDBQ-XQDVFQCSSA-N	400.647	6.734	30	1	HKEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1	2356448740	NGVZICUXTBJFIV-SWBJHMGLSA-N	424.625	6.423	30	1	HKEF	
C=C(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356530567	FSEFAXVBEFFTJL-ZDUJNYJPSA-N	412.702	7.801	30	1	HKEF	
C=CC(C)(C)c1c2c(c(O)c3c(=O)c4cccc(OC(C)=O)c4oc13)C=CC(C)(C)O2	14584517	QWXXUZAEBMQQBV-UHFFFAOYSA-N	420.461	5.225	30	1	HKEF	biogenic,in-vitro
CCCCCCCc1cc(CCCCCC)c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1	72106020	MVPHXCFKGWNYHP-XHPQRKPJSA-N	421.629	7.353	30	1	HKEF	
COc1ccc([C@@H]2C(=O)c3ccccc3/C2=N/c2ccc(Br)cc2)cc1	100432525	NNDMYIUFZWOKBY-QFNVGMEYSA-N	406.279	5.559	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccsc1	104083849	SUAXHCWCNIXHKG-GMQRBVGNSA-N	405.585	5.489	30	1	HKEF	
C=C1CC/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	142508406	QWDHWPRHJSQLLA-XMHTUSTRSA-N	400.647	6.734	30	1	HKEF	
O=C1Cc2c([nH]c3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc23)-c2cccnc2N1	169349947	NNNWSNYPYULDEW-ONNFQVAWSA-N	413.864	5.274	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2ccc(Cl)cc2)N1	587701624	OBTNPSQCZPCWIK-CYXMAGCYSA-N	407.714	5.298	30	1	HKEF	
CCCCCCCC[C@]1(c2ccnc(Cl)c2)NCCc2c(C(=O)O)cccc21	963119260	DGZMFKMIMORVSP-HSZRJFAPSA-N	400.950	5.573	30	1	HKEF	
C#CCOc1cccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3ccccc3c2=O)c1	1857614816	CNFDQHCRTFHCMR-NTCAYCPXSA-N	412.876	5.222	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCCC(C)(C)OC)[C@@H](C)C1=O	2356504039	CLKKJHWIJFQRRW-RZUBCFFCSA-N	422.606	5.345	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3CC[C@]21C	2356557831	CYXYRGPQBYZCDQ-IBUXFJTRSA-N	408.714	8.974	30	1	HKEF	
C=C(C)CCCC(C)=C1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3	2356665083	SGXIARVAFULGHK-YGWVCABGSA-N	424.713	8.543	30	1	HKEF	
CCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=C(C)CC[C@H](C)C1=O)OC	2356693908	QZTCGQDWMBSYHN-FPOVZHCZSA-N	424.025	5.863	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C=CC(=O)C[C@@H]1C[C@H]3O	2356731667	VJGNBLOGSXHTLR-DNTQJWBWSA-N	416.646	5.394	30	1	HKEF	
CC(C)=CCCC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2O)c(C)cc1O	2356761677	UUIJXKBVTBXBOQ-UHFFFAOYSA-N	406.522	6.243	30	1	HKEF	
C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)C=CC(=O)C[C@]1(O)CC3	2356788247	BYHFABYNKZJALV-NCTJRIMMSA-N	406.610	6.494	30	1	HKEF	
COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CC2(O)CCCCC2)cc1	36388969	BGCHXDIKSAWCKV-UHFFFAOYSA-N	422.546	5.641	30	3	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c(C(=O)/C=C/c3c(O)cccc3O)c2O)O1	14713359	ADQVUIXAWSHKOY-ZUCPIXAKSA-N	422.477	5.316	30	1	HKEF	
CCN1CCC(c2cc(C(=O)/C=C/c3ccc(Cl)cc3)c(OC)cc2OC)CC1	29061836	BWZVBURFBLYZOO-JXMROGBWSA-N	413.945	5.453	30	1	HKEF	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)O)cc1N[C@@H]2c1c(F)cccc1Cl	43073139	PPBMLIQCJIYEKS-HXUWFJFHSA-N	414.864	5.399	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]2(C)[C@H]1Cc1c[nH]c2ccccc12	85592904	SYFJYRUTNACAQV-WNUYLXMCSA-N	405.626	7.207	30	1	HKEF	
C=C(CC)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137540130	YHKITOFUTXJCMV-VJSFXXLFSA-N	412.702	7.945	30	1	HKEF	
C[C@@H]1CC(=O)O[C@@]12CC[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	255269647	TUVXZFRJBJGPCX-CVLYPPSVSA-N	412.570	5.045	30	1	HKEF	
CCCCCCCCCCCCn1c(=N)n(CCCc2ccccc2)c2ccccc21	377438935	VHIKFVFEGAEDJO-UHFFFAOYSA-N	419.657	7.476	30	1	HKEF	
Fc1cccc(C2(F)CC(c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)C2)c1	587131907	WLEDYTVCFZIYQJ-UHFFFAOYSA-N	403.301	5.494	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279434	TXCLKHFVOKVCEM-KTKRTIGZSA-N	407.598	8.525	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc2cnccc2c(Br)n1	587939963	GCRCWXAYOWTWHX-UHFFFAOYSA-N	422.282	5.120	30	1	HKEF	
Cc1cc2c(cc1F)[C@]1(NCC2)C(Nc2ccccc2)=C(Cl)C(=O)c2ccccc21	962298402	LPYNRPBRTHTZHW-VWLOTQADSA-N	418.899	5.282	30	1	HKEF	
C[C@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356336044	HAIUXFZPIWZWTP-HMDYDFQUSA-N	416.646	5.491	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)C[C@H](O)CC(C)C	2356589691	PFGAVEWICNHWDW-KPBLZALBSA-N	416.646	5.705	30	1	HKEF	
O=C(C=Cc1csc(-c2ccc(Cl)cc2)n1)c1ccccc1Br	2356723329	FGHJMOAQRHOMBO-UHFFFAOYSA-N	404.716	6.122	30	1	HKEF	
Cc1ccc(/N=C(/S)O[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1	25977751	BWVXSLXGPYLFJA-LJQANCHMSA-N	420.365	6.182	30	1	HKEF	
N#Cc1ccc(O)c(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1	26023120	AMADQNVKJGRKSM-XYOKQWHBSA-N	406.441	5.287	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O	27524428	UHMPCVGLSKFXHR-FTSPMANISA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CO[P@](=O)(O)O1	40164580	BAAJXXGEGGUMMX-FQEVSTJZSA-N	420.527	6.307	30	1	HKEF	endogenous,in-man
CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Cl)n1	40393302	INPKGVUNYXJKRH-UHFFFAOYSA-N	402.845	5.127	30	1	HKEF	
Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)N2c3ccccc3CC[C@@H]2C)c1	72182620	GFPDXWOVQLCQQU-ADKFBQBXSA-N	401.510	5.776	30	1	HKEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@H]12	82051224	FXEGUDBXZJXLRM-DHWOPMESSA-N	409.545	5.229	30	1	HKEF	
Cn1c(C2C3=C(CCC(C)(C)C3=O)NC3=C2C(=O)C(C)(C)CC3)cc2ccccc21	103267260	PHHBRCUQSPVIJI-UHFFFAOYSA-N	402.538	5.152	30	1	HKEF	
C=CC(C)(C)c1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(OC)c(O)c3oc12	144598826	RHYDKWXOGNKPQK-UHFFFAOYSA-N	410.466	5.044	30	1	HKEF	
C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	204874464	LIPMGZATIJYXNG-IRLJAPRMSA-N	424.669	6.900	30	1	HKEF	
CCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC(=O)O	238747435	TVXZNEGGWYRGHR-UHFFFAOYSA-N	410.639	7.421	30	1	HKEF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C=O)[C@H]1CC3	261499506	ZLQSSFNCEUGGJF-VNLHEESVSA-N	412.658	6.878	30	1	HKEF	endogenous,in-man
CCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)CCCCCCCC	299862868	KEOJHRLSNAFTIF-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccccc2C#N)N1	587728380	AJWDRISVEHCXCQ-CMJOXMDJSA-N	421.313	5.286	30	1	HKEF	
COc1cccc(/C=C2\COC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl	653720264	LCJPMSMQRPUMNO-KAVGSWPWSA-N	405.277	5.077	30	1	HKEF	
COc1cccc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)c1	1857605608	POOBUACLMWERDQ-HXUWFJFHSA-N	419.834	5.222	30	1	HKEF	
COC1(O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)CCCCC1	2356330761	AGGYYWICUTUTCC-PFGQSMFBSA-N	400.603	6.066	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]2(C)C(=O)C[C@H]2C(C)(C)C(=O)C=C[C@@]12C	2356491487	JWYYDVOSVUNNDZ-YXVKNGOVSA-N	418.533	5.454	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](O)C2=C(CCCC2=O)O1	2356505494	GITXXYYJVGRWNH-ISKFKSNPSA-N	406.651	7.405	30	1	HKEF	
C[C@@H](C=C[C@@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O	2356525580	UDQKCPDBYOLCPB-RXAHDXJNSA-N	408.626	6.574	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C	2356598016	BVYCAPFVTXXBQK-KGGBQFIHSA-N	422.697	8.009	30	1	HKEF	
CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=CCC[C@@]2(C)O[C@@H]12	2356740660	AFWBABPYRWHKOQ-PIATZUFCSA-N	406.563	5.280	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@]1(CO)CCC(=O)O1	34800401	PEAIWKSTMMPPID-OPSAWKISSA-N	410.595	5.635	30	1	HKEF	
COc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1	36185216	DZTNOMYWUJQHHG-UHFFFAOYSA-N	401.897	5.795	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	36188827	LHFFYCSBQXAENY-GLQOIEGPSA-N	413.646	6.221	30	1	HKEF	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)c2c3n(nc12)[C@H](c1ccccc1)CCN3	40393085	YYZFDRAOYNOITO-FQEVSTJZSA-N	418.422	5.999	30	1	HKEF	
CCCCCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC	43352579	QXAKMHYJYUNFCR-UHFFFAOYSA-N	414.460	6.985	30	1	HKEF	
CCCCCCCCc1ccc(OCC(=O)Cn2cnc3cc(C(=O)O)ccc32)cc1	49872246	DLDQVYAFUZSJGE-UHFFFAOYSA-N	422.525	5.286	30	1	HKEF	
C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(F)(F)F)cc1	71316624	CFPHIRRIYKAHDV-QGZVFWFLSA-N	421.802	5.123	30	1	HKEF	
CCCCCCCCCCCCCC(=O)Nc1ccc([C@@H](F)P(=O)(O)O)cc1	72116593	PNQKBGLNNIMNKE-NRFANRHFSA-N	415.486	6.472	30	1	HKEF	
CC1(C)CC[C@]2(C)C(=O)C=C3[C@@](C)(CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1	95914152	GPCATANXBCPEGH-UONZCJHPSA-N	424.713	8.377	30	1	HKEF	biogenic,in-vitro
CCCCCCCCc1ccc2n1[B-](F)(F)[N+]1=C(CCCCC(=O)O)C=CC1=C2	169748498	JNKJCLYKBRBEKW-UHFFFAOYSA-N	404.310	5.637	30	1	HKEF	in-vivo
COC(C)(C)/C=C/C/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	473155998	SFOKGJLFOKVNNH-GEWJMQMNSA-N	422.521	5.560	30	1	HKEF	
N#Cc1cc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2cc1C(F)(F)F	587163044	FNAUMBLQVAKLNF-OVCLIPMQSA-N	413.399	6.243	30	1	HKEF	
Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625896	LYQHTNCBSZSRRQ-UHFFFAOYSA-N	409.276	6.782	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccc3c(c2)CCCN3)s1	587920696	MASJZBIUFFEUIM-UHFFFAOYSA-N	422.937	5.420	30	1	HKEF	
Cc1sc2c(c1C)CCN[C@@]2(CB1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1F	963010423	OFWZKKJNTSXIPJ-QFIPXVFZSA-N	419.346	5.125	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc2nccc(Cl)c2c1	963199357	YCEJHRCCASGUMF-IZZNHLLZSA-N	409.920	6.101	30	1	HKEF	
Oc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1	1911572723	JKLLNORGSRTDTG-MZJWZYIUSA-N	419.509	6.859	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356312986	PFYSCHOSLLQDDN-BIYZHREQSA-N	424.669	7.332	30	1	HKEF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356375868	KSNLRAICCKNAFF-UIUXFCNASA-N	414.630	5.459	30	1	HKEF	
Cc1ccc(C(=O)C=C2Nc3ccc(C)cc3NC2=CC(=O)c2ccc(C)cc2)cc1	2356405546	WSEURZABLMMBCG-UHFFFAOYSA-N	408.501	5.983	30	1	HKEF	
N#CCCCCC=CCC=CCCCCCCCCCCCCc1ccc(C=O)[nH]1	2356486244	KRMYZGQJGRVDGO-UHFFFAOYSA-N	410.646	8.247	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356572363	ZFWLTWOZGSIECZ-FKZBLDDMSA-N	422.697	8.153	30	1	HKEF	
CC(C)=CCCC(C)=C[C@@H](O)CC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O	2356622572	IKPZDNBDQHJHQW-RUZDIDTESA-N	410.598	6.518	30	1	HKEF	
C=C(C)[C@@H]1C[C@H](c2c(O)cc3oc4c(O)c(N=O)ccc4c(=O)c3c2O)C(C)(C)C1	2356726490	NIUFEZJKXNOMNB-DGCLKSJQSA-N	409.438	5.557	30	1	HKEF	
Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1	26376452	LIBNIJRKGCRKDJ-UHFFFAOYSA-N	411.328	5.622	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](CN(CC)CC)NCCCCC(=O)O	43285069	OSGWUCVRRYUQPM-XMMPIXPASA-N	412.703	6.633	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](c4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	141057326	SFHFDQKHSWEYGO-JHXMRHGWSA-N	423.600	7.001	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	153421468	UVNYUMXKLUCIGN-CMLOMSQHSA-N	410.642	6.510	30	1	HKEF	
CC(C)(C)[Si](C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	195461880	CCZLWKBQJSIUPX-YWBWYGPRSA-N	410.674	6.031	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OCCC	587525198	TZHWYOMXVYXJJM-QHCPKHFHSA-N	406.522	5.798	30	1	HKEF	
CCCCCCCCCCCC[C@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587526783	SBZRYVHFDBTKQS-NEKDWFFYSA-N	410.642	7.990	30	1	HKEF	
Cc1ccnc2c1CCN[C@]2(c1ccccc1)c1ccc([C@@H](C#N)c2cccs2)cc1	963079047	ZVAUZDCMLXOPAU-SHQCIBLASA-N	421.569	5.545	30	1	HKEF	
CCCCCCCCCCCC[C@]1(c2ccccc2)NCCc2c(C(=O)O)cccc21	963118184	ANCKZLWBROKRGD-MUUNZHRXSA-N	421.625	7.085	30	1	HKEF	
CC(C)(C)c1ccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ncccc3c2=O)cc1	1857544156	LWQTTWNVYONJET-XNTDXEJSSA-N	406.489	5.120	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COCC(=O)O	1911576602	QFGZYMYZRIMEDB-YUQDSPFASA-N	414.583	5.029	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)C(C)=CC	2356596158	BJWJSOYJPSJWKC-IWASWMJHSA-N	400.559	5.528	30	1	HKEF	
C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C=CC(=O)C[C@@]1(O)CC3	2356788246	BYHFABYNKZJALV-HBOSYQQKSA-N	406.610	6.494	30	1	HKEF	
CC(=O)[C@@]12O[C@H](c3ccco3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	13651842	KFWQVULWJVNYFA-VSFVFHKUSA-N	424.537	5.163	30	1	HKEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@](C)(C(=O)O)CCC[C@]34C)(C2)[C@@H]1OC(=O)/C(C)=C\C	14486146	BJWJSOYJPSJWKC-GPJQLWEOSA-N	400.559	5.528	30	1	HKEF	
CCCCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccco1	43409467	FPSRMGOCTYJYRL-UHFFFAOYSA-N	401.890	6.311	30	1	HKEF	
CCCCCCCCCCCCCCCCNC[C@@H]1CS[C@@H](c2ccccc2)N1	49767093	XWYORDKUJVNHLM-FTJBHMTQSA-N	418.735	7.461	30	1	HKEF	
CC1=C2C[C@@]34CN5C[C@@]56CCC[C@H]6CC#CC[C@@]3(C)[C@]2(CC1)[C@H](C)CC41CCCC1	85548113	DBNBNXKAZUWOBU-ZPGOTANMSA-N	403.654	6.731	30	1	HKEF	biogenic,in-vitro
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(N(C)C)cc3)c2O)O1	95587196	IJXOXIIDONBZMI-UBRULYAKSA-N	417.549	6.265	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1	104084741	LCWCQAHHUFDNEC-HLGVZBGDSA-N	413.564	5.883	30	1	HKEF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(S)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	118932595	WSRREXJMEDWIHM-AULVAYGLSA-N	403.632	5.307	30	1	HKEF	
COc1oc2cccc(C)c2c(=O)c1[C@H]1OC(C(=O)CC(C)C)=C(C)[C@H]2CC[C@H](C)[C@H]21	238734530	WBPWUISPBMHPLX-IUKJWAPLSA-N	424.537	5.733	30	1	HKEF	
COc1cc(/C=C\c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(Cl)c1OCC(C)C	587047401	WGYSPPRXRGXGAC-PLNGDYQASA-N	417.296	5.350	30	1	HKEF	
CCCCCCCCCCCCCCCCCC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C	1772653455	OUEISXUXKSCWGE-YTNRGHKPSA-N	403.739	9.535	30	1	HKEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1	2356448738	NGVZICUXTBJFIV-QQGXFTMUSA-N	424.625	6.423	30	1	HKEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C	2356561441	DFIVKIIAHILUSC-OSMSODGMSA-N	404.591	5.362	30	1	HKEF	
CC1=C(O)C(=O)c2cc(O)c3c(c2C1=O)O[C@H](C)[C@]3(C)CC=C[C@]1(C)CCC[C@H]1C	2356795260	LTKNEPBXTHRBMC-UZUKGQLKSA-N	410.510	5.414	30	1	HKEF	
N#Cc1cc(Br)ccc1N=C1CCCN1c1ccc(Cl)c(Cl)c1	2356840961	NDDFSGOYCOTVOO-UHFFFAOYSA-N	409.114	5.958	30	1	HKEF	
CCCc1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1	28260656	AAEVOCNUKFAWOS-WYPLPRCISA-N	410.485	5.172	30	1	HKEF	
CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/C(=O)OC)oc1=O	28456085	RDKIMQCUEOSDOO-YLPCSBAESA-N	416.514	5.224	30	1	HKEF	
CCCCCCCCCCCCCCC#CCOCc1ccc(CCC(=O)O)cc1	43394138	HZMXXJOBPCMVNT-UHFFFAOYSA-N	414.630	7.315	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2sc(Nc3ccc(Cl)c(Cl)c3)nc2C)cc1	64503751	QXNMMZUMCOYICX-BJMVGYQFSA-N	419.333	6.407	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2O)O1	95586021	KDNYGWUJTQOFDP-UKEJNIAMSA-N	419.477	6.107	30	1	HKEF	
Fc1cccc(COc2ccccc2/C=N/O[C@@H]2CCN(Cc3ccccc3)C2)c1	95591829	JEVBLYOOXYADDX-UJBXUPAJSA-N	404.485	5.030	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(F)cc2)/C1=C(/O)OCCOC(C)C	104105611	WVYMSYAQPFDFAW-HBFAPYFHSA-N	415.505	5.238	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](C)C[C@H](C)CCCCCCCCCCC	218785240	LZHKWKRDTNPDIK-IHLOFXLRSA-N	422.826	11.661	30	1	HKEF	
CCCCCCCCCCC[C@H](Cc1cc(O)cc(OC)c1C(=O)O)OC(C)=O	238771589	IFVCSHKMHHSUOX-HXUWFJFHSA-N	408.535	5.494	30	1	HKEF	
N#Cc1ccc(-c2cnc3cnc(-c4ccc(CNc5ccccc5)cc4)cn23)cc1	1857604434	YRALLIFOLIADIK-UHFFFAOYSA-N	401.473	5.547	30	1	HKEF	
N#C[C@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1	3789068	NREXIYOHZZCXFF-NRFANRHFSA-N	424.456	5.322	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCC[S@](=O)c1ncc(-c2ccco2)o1	34803623	WCESFWGIPQCTIR-MQGJRLHQSA-N	419.631	7.690	30	1	HKEF	
CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)O)cc1	43598944	ZHMAQGUCJTXHEM-UHFFFAOYSA-N	403.607	7.219	30	1	HKEF	
O=S(=O)(/N=C(\O)CCCCCCCCCCc1ccccc1)Oc1ccccc1	84703869	OPPAQQGZLYWKJQ-UHFFFAOYSA-N	417.571	6.020	30	1	HKEF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O	85636675	IULLONOWHWWBGW-TUZVQDLTSA-N	408.626	7.937	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCOCC(=O)COP(=O)(O)O	96095595	DAFQBMXTGZLAQG-KTKRTIGZSA-N	420.527	5.719	30	1	HKEF	in-vitro
C=C1C(C)(C)[C@]2(Cl)C(Cl)(Cl)C(Cl)(Cl)[C@]1(Cl)C2(Cl)Cl	100059446	LVJGHULVGIFLAE-RNFRBKRXSA-N	411.798	6.073	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCC	111349156	LKHFDNVPHQRIMQ-PMERELPUSA-N	422.826	11.805	30	1	HKEF	
CCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC	215487684	ZWCSIELZWHDDDD-UZTOHYMASA-N	402.512	6.620	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2cccc(C#N)c2)N1	587731670	JCOMGGAVIOJLPJ-LFVRLGFBSA-N	421.313	5.750	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587733577	OTCPTYHACMDRPN-ZSDSOXJFSA-N	401.323	5.224	30	1	HKEF	
COc1ccc(C2(c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)CC3(CCC3)C2)cc1	587934339	CGCWNXBDJQCQME-UHFFFAOYSA-N	411.427	5.712	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@]21c2ccsc2CCN1C(N)=O	962703604	MGLVDTPQNMGWDC-ZUDRWYCUSA-N	424.610	5.022	30	1	HKEF	
O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1	1857562829	NLEWBEGOSTWIOT-YYADALCUSA-N	424.287	5.604	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\CCC(=O)N[C@@H](C)CO	1857645266	QWHBASULGNSUSE-CPNVHBAGSA-N	401.591	5.173	30	1	HKEF	
CC1=CC(=CC=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)N1CCCCCc1cnc[nH]1	1911579511	JECYYTFAWYJNHN-UHFFFAOYSA-N	415.605	5.494	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCC(=O)C(C)(C)O	2356643731	DDZHNKIBJQESJA-QZFLLOCVSA-N	414.630	5.913	30	1	HKEF	
CC(C)[S@@+](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	13447453	KALVPLHXPXPTAM-SZFUZCBFSA-N	419.739	6.609	30	1	HKEF	
CC[C@@H](C)C[C@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	14594207	GBZJQQUISHXMFL-JDFZDPFGSA-N	421.537	5.767	30	1	HKEF	
O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3ccccn3)c21	26579562	CJBRMXHPCVBNQY-UHFFFAOYSA-N	407.425	5.191	30	1	HKEF	
CCCCCCCC(=O)O[C@@H]1CC[C@H](/C=C/CO)C[C@H]1OC(=O)CCCCCCC	43100642	WQNGSAHMWUOFLN-UCCAZVQBSA-N	424.622	5.880	30	1	HKEF	
CC[C@H](C)[S@+](C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	45354414	OCRTYJMGABYGRT-MIHOVQLXSA-N	419.739	6.609	30	1	HKEF	
O=C(/C=C/c1ccc(OCc2cc(F)ccc2F)cc1)c1ccc(-n2cncn2)cc1	72179757	ZYBCDYJJUVQJOF-KGVSQERTSA-N	417.415	5.021	30	1	HKEF	
CC(C)Oc1ccccc1Oc1ncccc1/C(=N/O)N1CC[C@@H]2CCCC[C@@H]2C1	72184590	AFNVMKHUEFMYPT-YJLUDRMNSA-N	409.530	5.309	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118923976	BTBRBCIRTOKWDH-GZVSOSRTSA-N	414.718	7.881	30	1	HKEF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC(C)(C)O2	137641850	RRKLBKSPTQQBOO-IEOCOBSISA-N	412.614	5.921	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C	255215462	HHXYJYBYNZMZKX-NPWCZNFISA-N	410.730	9.054	30	1	HKEF	
CN(C)c1ccc(/C=C2\C[C@@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)cc1	299870470	ZDWWQQXXGWLFMH-IALOZMMGSA-N	401.550	5.577	30	1	HKEF	in-vivo
Cc1cccc(-c2cc(C(=O)c3coc4cc(C#N)ccc34)c3cccc(Cl)c3n2)c1	587278587	SFKKCFIEIYPSON-UHFFFAOYSA-N	422.871	6.713	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604772	YDAUCJBRAXMBHW-WUMKDDEVSA-N	410.554	6.889	30	1	HKEF	
C[C@@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccc(N)cc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	1857572166	HIKKUMIMNQGLJW-GUDCNXOCSA-N	409.595	5.790	30	1	HKEF	
CC1=C[C@@H]2[C@H](O)[C@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)C(C)=C[C@H]2[C@@H](CC1)C2(C)C	2356346105	JQVANXRIXMMSKB-NJXHGJMRSA-N	422.565	5.127	30	1	HKEF	
C=C[C@@]1(C)C[C@H](C=C(C)CCC=C(C)C(=O)O)Oc2oc3cccc(C)c3c(=O)c21	2356511304	FYIXZNJCJVZKAH-BVZFJXPGSA-N	408.494	5.454	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC(=O)[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@@]3(C)CC[C@@]12C	2356735254	JCKBQNVNIHVDDV-QPSYTGEESA-N	422.609	6.502	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C)CC[C@H](C[C@H](CO)CC1=CCN=C1)C3	2356812319	BTKNTHLYOYWKCD-RHNZJUTDSA-N	407.642	6.377	30	1	HKEF	
CCOc1ccc(N/C(CSC(=S)N(CC)CC)=N/c2ccc(C)cc2)cc1	5315956	SLBDYHWIYUUPTA-UHFFFAOYSA-N	415.628	5.896	30	1	HKEF	
CCCCCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C	14263380	UZZLPQYOWSZFFC-IBGZPJMESA-N	405.579	7.298	30	1	HKEF	
CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)O)cc21	43543934	AMSKXPFBGSQUHE-GOSISDBHSA-N	413.989	7.777	30	1	HKEF	
CCCCCCCCn1c(CCCCNC(=O)OCc2ccccc2)cnc1N	72105054	UILSYBYBOFXAOH-UHFFFAOYSA-N	400.567	5.075	30	1	HKEF	
COc1ccc2c(c1)/C(=N\O)c1c-2c(Nc2ccc(/C(C)=N/O)cc2)nc2ccccc12	84669094	HAAGFYAOPQRMKV-IWEJCQHHSA-N	424.460	5.392	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C(C)C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	95574633	YXNVYDRRFSHTBA-SQJMNOBHSA-N	415.533	5.377	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(C/C=C3/C[C@H](OC(C)=O)O[C@H]3OC(C)=O)[C@H](C)CC[C@@]12C	103292427	DQENVRIDXFEYAZ-BUWLSHFCSA-N	404.547	5.300	30	1	HKEF	
CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC	116459684	BXDVXJGLEVABDI-RFBIWTDZSA-N	406.783	11.335	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCC	138476529	MTSZDHFVGBEJLQ-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
O=C(NO)[C@@H](c1ccc(F)cc1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12	299864671	RTOAQIPBDWALJP-QHCPKHFHSA-N	410.448	5.765	30	1	HKEF	
CCCCCCC[C@H](C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)SC	587609067	UNNZXROHTLFNKU-YHYVQYDKSA-N	414.567	6.205	30	1	HKEF	
Cc1ccc([C@]2(CCCC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587731630	IWFBVXUCLSUQCE-BTYIYWSLSA-N	401.323	5.368	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Cc1c(F)cccc1Cl	587914770	CRSSKHVNEYCDHD-UHFFFAOYSA-N	413.275	5.966	30	1	HKEF	
Cc1ccc(NC2=Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1C	1857580059	PFKAQVVNKPMKLX-OAQYLSRUSA-N	417.862	5.831	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CC	2356523759	DHYHZNDBOUPDGR-QZXWPFQDSA-N	410.686	8.153	30	1	HKEF	
CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356611734	IIXXOXSSWTZBTQ-LNDMSWSRSA-N	408.626	6.574	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CCC(CO)=CC1	2356673303	FUGMARDYCOVINL-TWVZQSRDSA-N	402.575	5.433	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCSc1nnc(-c2ccccn2)o1	43462971	DQBQQCMDZPIFFM-KTKRTIGZSA-N	415.647	7.871	30	1	HKEF	
COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(OC)c1	45375109	BFDCATBLQJPQFY-DTQAZKPQSA-N	410.473	5.453	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)cc1	60094843	SZHMYYOYSLBXBA-RUZDIDTESA-N	404.635	7.126	30	1	HKEF	biogenic
Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccccc3)nc2)c(Cl)[nH]1	64559610	QVAGSNSAKKFSOD-UHFFFAOYSA-N	408.263	5.984	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(OC(=O)CCCCCCCCC)cc1)CCC=C(C)C	73199647	NASOPWVKPHRGFX-IKLCSLPZSA-N	410.642	8.685	30	1	HKEF	
O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc3[nH]c4ccccc4c3c21	95563367	YBSASIQJGBCDNM-GHRIWEEISA-N	415.448	6.879	30	1	HKEF	
CCCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(OC)c1	103286455	AEQWTGBXWFJVBW-JOCHJYFZSA-N	415.524	6.785	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H](c2ccsc2)/C1=C(\O)OC(C)C	103875506	RKPKTXJONDJIPT-MEKUREBOSA-N	413.564	5.963	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCc3ccccc3Cl)ccc12	202394923	ZYKQRXKFIULALX-UHFFFAOYSA-N	418.836	5.138	30	1	HKEF	
CCCCCCC/C=C/CCC/C=C\CCC[C@@H](O)CCCCCCCCCC	220566185	OPWUCEKCDAHVRN-WICXXVPFSA-N	406.739	9.692	30	1	HKEF	
C=C(CCC[C@H](C)CO)[C@@H]1CC[C@]2(O)C3=CC[C@@H]4C[C@H](O)CC[C@]45C[C@]35CC[C@]12C	257472781	LHQZNTIWWWUEJH-COMTUPJNSA-N	414.630	5.150	30	1	HKEF	endogenous,in-man
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)cc(Cl)c3[nH]1)[C@H]1CC=C[C@@H]21	587271924	LISLRJTYVLKXKX-TYILLQQXSA-N	405.845	5.131	30	1	HKEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C	587341197	WPTNGYMBBQKMKF-UKILVPOCSA-N	401.437	5.316	30	1	HKEF	
C=CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587346346	BKHHGCVQBKIOEU-ILBGXUMGSA-N	404.437	5.370	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)c1	587573645	UBZMOSTVWHIINO-SHQCIBLASA-N	419.436	5.634	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587773286	QDTPXEJKVRHLKI-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cncc(C#N)c3)cc2)N1	587775494	RCYPWTWWJDYICY-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c(OC(F)(F)F)c1	587915477	VWDVDPQQVDNKCB-UHFFFAOYSA-N	405.597	5.410	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1C(F)(F)F	963204500	MAWIGJMJOGDMOL-PKTZIBPZSA-N	410.414	6.057	30	1	HKEF	
C=C(C)[C@H]1C[C@]23C(=O)C(C(=O)CC(C)C)=C(O)[C@@](CC=C(C)C)(C[C@H]2C1(C)C)C3=O	1642676587	PXLDOKRLAGAONZ-WEUIACGGSA-N	412.570	5.537	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356316946	FADCOUQPHXGWQS-UQPUAGPBSA-N	416.646	5.683	30	1	HKEF	
CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@@H](C)C[C@@H](C)CC	2356553195	RFZOBDFTTBXWAM-GMQQYTKMSA-N	424.754	9.500	30	1	HKEF	
CCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1	14140976	YNKNWOLTEQUDMB-WHLCRQNOSA-N	416.495	6.306	30	1	HKEF	biogenic
CC(C)CCC[C@@H](C)CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O	27992255	GUYITFKMGQHYEN-SCELWYEFSA-N	413.514	5.563	30	1	HKEF	
C=C[C@H]1CN(CCCCCCCC)CC[C@H]1CCC(=O)c1ccnc2ccccc12	84687889	GGIYSOOMPWWRHV-XZOQPEGZSA-N	406.614	6.682	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1cc(O)cc(O)c1	85831095	IUDPZEISCKIKPI-KTKRTIGZSA-N	402.663	8.848	30	1	HKEF	endogenous,in-man
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCCC(C)C)[C@H]1C=C(C)CC[C@H]1C(=C)C	86051703	PLCJWBGFRGRJFS-JIPRTUFHSA-N	412.746	10.087	30	1	HKEF	
Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1F	253960994	GWQSBAHZAAERAF-UHFFFAOYSA-N	422.460	6.375	30	1	HKEF	
C[C@]12CC[C@@H]3[C@H](C(CCc4ccc(N)cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	261124471	KASRJGUVAWHBSO-LAWNVLIOSA-N	403.566	5.449	30	1	HKEF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2c(C#N)nc(Cl)cc2[nH]1	586979885	FKKAEGUHLGXQFQ-UHFFFAOYSA-N	412.678	5.012	30	1	HKEF	
COC(=O)c1cccc(-c2ccc(OC)c(C#Cc3cc(Cl)ccc3OC)c2)c1	587900584	OVUBEABDDVYXEL-UHFFFAOYSA-N	406.865	5.211	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccccc2[nH]1	587958367	FOFCYDPQCUORRD-KTKRTIGZSA-N	410.690	9.313	30	1	HKEF	
CCCCCCCCOC(=O)C[C@]1(C)c2ccsc2CCN1Cc1cccnc1	962999975	SVBQJBHMPAPXFV-XMMPIXPASA-N	414.615	5.710	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)O)c1ccccc1Cl	963196806	RKMGGQBIUHTKPB-NOZRDPDXSA-N	416.908	5.181	30	1	HKEF	
CCCCCCC[C@@]1(CC2OCCO2)c2cccc(Br)c2CCN1C	963290128	UFBYDZHKJRSMOT-OAQYLSRUSA-N	410.396	5.256	30	1	HKEF	
C[C@]12CCC(=O)C=C1C=C(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	1857533729	WBRDFWVUFXXXKI-XMQSEMGDSA-N	419.521	5.385	30	1	HKEF	
CCC[C@@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1[C@H](C)CCC	1857605980	FSFYPWALIHPIEN-CGVUQWPCSA-N	406.574	6.210	30	1	HKEF	
C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O	1857606561	TYRREVYWSGRUFC-UPVQGACJSA-N	408.494	5.010	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356554596	ZMXYZGGHZJZSCJ-ZPHLPICOSA-N	400.647	6.280	30	1	HKEF	
CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356594784	ZPODYVOEXOEZAC-YZLHLJPKSA-N	414.674	6.622	30	1	HKEF	
C=C(C)[C@@H](C)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C	2356693185	ANCCRFGXJYBRIW-HKBQPEDESA-N	424.757	10.851	30	1	HKEF	
CC1=C(C)C(=O)c2cc(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)ccc2C1=O	14711296	AHEVUGGTHXXFIC-SFTDATJTSA-N	410.642	7.994	30	1	HKEF	biogenic
CCCCCCCCCCC#CC(SCCCC(=O)O)SCCCC(=O)O	43706302	ORWZSQWTAIJYCP-UHFFFAOYSA-N	416.649	6.043	30	1	HKEF	
C[C@H]([C@H]1CC[C@@H](C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	137563664	ZCUMDOJIWYOOIK-YRHBUHEUSA-N	412.614	6.112	30	1	HKEF	
Cc1ccc(-c2cc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c3cccc(Cl)c3n2)o1	587082449	ONDVKWPFBZXEMN-UHFFFAOYSA-N	420.259	5.920	30	1	HKEF	
COCCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626659	VPZRBPHVMFGWOB-UHFFFAOYSA-N	405.313	6.201	30	1	HKEF	
CCCc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587728705	AQYMXZOODIDZPO-SPLOXXLWSA-N	401.323	5.232	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)(c3ccccc3)CC2)N1	587733614	OXRHNLSNRXXKSW-IYJORBIASA-N	413.334	5.353	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCc2ccc(F)cc2)(c2cccc(C#N)c2)N1	962953904	WODHDKLJFDPKLY-QDPGVEIFSA-N	423.535	5.979	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C	2356463456	ZXFOHODDTUTXQT-HTCFZQGCSA-N	412.658	6.734	30	1	HKEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(CO)=CC[C@H]2[C@H]1C=CC=CC=CC(=O)O	2356497084	YSJJFYALBLUMAV-PMZJOCRNSA-N	412.570	5.080	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)C(C)=CC)[C@@H]1CCc1ccoc1	2356631710	LPOCEICDLOVGPQ-KQEUKVRNSA-N	400.559	5.471	30	1	HKEF	
CC(C)CCC[C@@](C)(O)[C@@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356695598	NQUDYEUBQSNKOA-HIKPHUAPSA-N	414.630	5.891	30	1	HKEF	
COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1	28475088	CQBXWKZYINQPIT-SYZQJQIISA-N	406.869	5.889	30	1	HKEF	
C=C(C)CCC[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)C[C@@H](O)C1=CC(=O)O[C@H]1O	38967592	BSCXBLSTGMUDKH-BIUBWZLJSA-N	402.575	5.064	30	1	HKEF	
O=C(O)C[C@@H]1/C(=N/c2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1	49728494	LMANCJQOTPLHDH-UCLAZSIISA-N	418.880	5.292	30	1	HKEF	
Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cc(C#N)cc(C(F)(F)F)c3)cc2)ccn1	103283607	ZNLZIRXYPHVJII-HNNXBMFYSA-N	409.411	5.690	30	1	HKEF	
CC(C)[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1	103285003	KZNKAMDCACYYRB-PVWJAEHKSA-N	412.577	6.650	30	1	HKEF	
COCn1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)c2ccccc21	169311449	WJJKVVZXMFDSOS-PKNBQFBNSA-N	403.478	5.334	30	1	HKEF	
CCCCCCCCN(Cc1ccc(Cl)cc1)c1ccc2nc(N)nc(N)c2c1	169344343	RRTWYDDCWPPEAC-UHFFFAOYSA-N	411.981	5.815	30	1	HKEF	
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1	299865474	TYQOJBNUGWIDAA-YRNVUSSQSA-N	406.400	5.530	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1	587229701	BRFBWIBQEBBWNI-UHFFFAOYSA-N	417.472	5.901	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cc1Br	587246393	HPWFLLJZVCIPOU-LSDHHAIUSA-N	408.384	5.660	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#Cc3ccccc3)cc2)N1	587821445	VAUKBPHBTKJBJH-VOIUYBSRSA-N	420.325	5.612	30	1	HKEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F	587892819	NNVPXSWRDDDWPR-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2cccc(C(F)(F)F)n2)cc1	587914291	ADRWEHUPIWTLAW-UHFFFAOYSA-N	403.787	5.955	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC(=O)C[C@@H](c1ccsc1)C2	963197899	UKXWNXUCRUAQQQ-DNRSQYFGSA-N	412.558	5.603	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(F)cc1	1857574837	VZUGZMVMPKEOJY-HXYOJCRXSA-N	420.568	6.556	30	1	HKEF	
COc1ccc2c(c1)CC[C@H](C[C@@H]1C=CN(Cc3cccc(C)c3)C=C1C(C)=O)C2=O	1857745430	NIOXAGMXVCHNDQ-XZOQPEGZSA-N	415.533	5.257	30	1	HKEF	
C=C1C=C2[C@@]3(CC[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C)CC[C@H](C[C@H](CO)Cc1ccccc1)C3	2356371336	JTVMDZZWVSUCJZ-MBEXSOLHSA-N	418.665	7.219	30	1	HKEF	
C=C[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356660838	OBXQZLAHXAMVRK-JHXIUNCFSA-N	412.702	7.801	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2C[C@]23C[C@]2(C)[C@H](C[C@H]13)C[C@]1(C)[C@@H]3CC[C@H]4O[C@H](C[C@@]15C[C@H]25)[C@H]3C4(C)C	2356708489	RNQWQJKFMSEBOO-OIADXECVSA-N	420.681	7.261	30	1	HKEF	
CCCCCCCCCCCCC/C=C1/CCC[C@H](NCCCC)[C@H]1OC(C)=O	43606321	WFALVGHRLRIEFX-RSXVEBEZSA-N	407.683	7.488	30	1	HKEF	
Cc1ccc(/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)c(Oc2cc(Cl)ccc2Cl)n1	72185582	BPYRRDUAFRWZDJ-XUEWMWBDSA-N	408.329	5.603	30	1	HKEF	
CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O	96924213	OSJHUCPNYSACRE-UHFFFAOYSA-N	405.479	5.039	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCCOc2ccccc2)c1	200829094	HRDGSEFEWNCNHQ-UHFFFAOYSA-N	424.456	5.172	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12	257420622	FWBYBHVDDGVPDF-FOPNINSWSA-N	422.697	8.009	30	1	HKEF	
O=C1CCCC2=C1[C@H]([C@@H]1C(=O)CCc3c1nc1cccc4c1c3CC4)c1ccccc1O2	587217545	XBKYDHZJBODFGT-VPUSJEBWSA-N	421.496	5.116	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ncccc3C#N)cc1)CC2=O	587490494	XLDMSNJBJPSQCF-JOCHJYFZSA-N	400.434	5.110	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ncccc2C(F)(F)F)cc1	587913846	KOTFDBXVHRXKTG-UHFFFAOYSA-N	403.787	5.955	30	1	HKEF	
N#Cc1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1	621432772	VEUKLYAYTXBFET-UHFFFAOYSA-N	409.533	5.919	30	1	HKEF	
C=CC[C@@H](CC[C@@]1(C)C[C@H]1[C@H]1C[C@@H]1CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC	1772610427	UPLRSEKDEZYHFS-QGGKFBDFSA-N	401.660	6.526	30	1	HKEF	
N#Cc1cccc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)c1	1857569325	OWSHWZWAQOVKRN-HXUWFJFHSA-N	414.818	5.085	30	1	HKEF	
CCCC=CC#CCC=CCCCCCCCC(=O)OCCc1c[nH]c2ccccc12	2356387564	YTTXOFYGAUPLSL-UHFFFAOYSA-N	419.609	7.290	30	1	HKEF	
COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c2c(OC)c1OC	13814507	NOHPWRBMWRDRIQ-UHFFFAOYSA-N	413.429	5.024	30	3	HKEF	aggregator
Cc1ccc(COc2ccc(/C=C/C(=O)/C=C/c3cccc(Cl)c3Cl)cc2)cc1	169322165	KGIBRYDXHRFJGF-IHJNGOQESA-N	423.339	7.177	30	1	HKEF	
COc1cccc(-c2cc(F)cc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)c1	587160980	HVQXGMMBLMXYPU-UHFFFAOYSA-N	422.257	5.679	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC#N)(c2ccc(Cl)cc2)N1	587695668	CGNSNFOLBHSPFS-BLVKFPJESA-N	407.714	5.323	30	1	HKEF	
CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12	587889047	UURUXZCTDFUZHL-UHFFFAOYSA-N	410.300	5.060	30	1	HKEF	
N#CC[C@@]1(c2cc(Cl)cc(Cl)c2)c2ccsc2CCN1Cc1ccco1	962711697	UOHMMYPFJWVCDG-HXUWFJFHSA-N	403.334	5.863	30	1	HKEF	
COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccccc3O)c2)c(F)c1	1857753417	ZCBVBXMWXBLUCZ-KUCQQTCKSA-N	420.436	5.077	30	1	HKEF	
C=C(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356418576	OHMJORAQKKWFQS-FADIBSPTSA-N	424.713	8.399	30	1	HKEF	
N#C[C@@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1	13834146	NREXIYOHZZCXFF-OAQYLSRUSA-N	424.456	5.322	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCC[C@@](C)(O)CO	27549407	QOWCBCXATJITSI-MHHSRCAISA-N	416.646	5.706	30	1	HKEF	
CCCC[C@@]1(c2cccc(OC(C)=O)c2)O[C@@]1(CCCC)c1cccc(OC(C)=O)c1	29227602	VPRULMMGGKSCCF-UIOOFZCWSA-N	424.537	6.039	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	33820992	VTZDBZNFJBPONO-OAKHZPDASA-N	400.647	6.568	30	1	HKEF	
C#CCCCCCCN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc([N+](=O)[O-])c1	45300259	XHLWPOGRJJEMBA-VWLOTQADSA-N	422.525	5.143	30	1	HKEF	
COc1ccc(C(=O)c2ccc(/N=C/c3cccc(C(F)(F)F)c3)cc2)c(OC)c1	49853511	QJXRDSMAQFWACZ-MZJWZYIUSA-N	413.395	5.704	30	1	HKEF	
COc1ccccc1/C=C(/SCc1ccccc1F)C(=O)c1ccc(Cl)cc1	64479891	YBVUYMWQSSGKFP-HYARGMPZSA-N	412.913	6.645	30	1	HKEF	
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O	66075081	VYOITJDJVZHUHN-DAFODLJHSA-N	416.054	5.056	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCc1cc[nH]c1C(=O)OC	86038302	NKFXPBLZYZAVQM-UHFFFAOYSA-N	405.667	8.386	30	1	HKEF	
C[C@H](C[S@](=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1	95580227	OGIZCYANCZYIKB-OEQDABNBSA-N	413.542	6.207	30	1	HKEF	
CCN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(C(=O)O)c1	96910653	QZRCNUYWFRKFLM-KMHWIDDISA-N	420.412	5.028	30	1	HKEF	
C=C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	215175552	OBXQZLAHXAMVRK-VJSFXXLFSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCCCCCCCC[C@H](C)CCCCC[C@H](C)CCCCCC	231248887	YKLGVEAKMKFRTD-WDYNHAJCSA-N	408.799	11.271	30	1	HKEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc([C@H](C)CC)cc12	587639849	DZTNRBAMBUWKJN-SECBINFHSA-N	413.333	6.148	30	1	HKEF	
C=C(C)COc1c(OC)cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587796271	SSYGMDYVXKZKHW-RBZFPXEDSA-N	420.322	5.175	30	1	HKEF	
C=CCCCCCCCCC(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC	587862221	IDLLIXARBQAKDZ-UHFFFAOYSA-N	408.464	6.525	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2cccnc2)cc1	963201501	GTYCZXNWWXKOAU-WUFINQPMSA-N	401.513	5.961	30	1	HKEF	
CCCCCCCCCCCCn1cc(CN2CCCCCC2)c2c(F)cccc21	1772656329	TWXJUQIEJSIUSY-UHFFFAOYSA-N	414.653	8.077	30	1	HKEF	
Cc1cc(C)cc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)c1	1857583936	GMCBKRBNGSROQV-OAQYLSRUSA-N	417.862	5.831	30	1	HKEF	
CCn1cc(C=C2Oc3c(ccc(O)c3CN3CCCC[C@H]3C)C2=O)c2ccccc21	1857601960	YTEIWYKHMFUXPU-QGZVFWFLSA-N	416.521	5.357	30	1	HKEF	
CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC	2356293482	NAMBJCHNETWBCH-UHFFFAOYSA-N	421.364	7.247	30	1	HKEF	
C=C1CC[C@@H](OC(=O)C(C)=CC)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O	2356413617	GMBBGFBVKLTENF-XUZZJYLKSA-N	406.522	5.425	30	1	HKEF	
C=C[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356660839	OBXQZLAHXAMVRK-PYYRWUFESA-N	412.702	7.801	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CC[C@]2(C)[C@H](CC[C@@H]2[C@@H](C)CCC[C@@](C)(O)CO)C1	2356746865	WWGCQHXFACVYPT-MGUOVHCVSA-N	416.646	5.706	30	1	HKEF	
CC1=C/C(=N/N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2c2ccccc2)CC(C)(C)C1	6019490	XFMOPPBNAYZPDB-VGXUKZGPSA-N	417.940	6.092	30	1	HKEF	
C[C@H]1CC/C(=C\c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c21	31894672	CZCCOGFLWHSCNZ-IQGJIOQQSA-N	420.343	6.947	30	1	HKEF	
CC(C)=CC[C@@]12C[C@H](C(C)C)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783216	OIQBFSJIAYCREW-UZEJHQAJSA-N	416.558	5.216	30	1	HKEF	endogenous,in-man
O=C1CCCC2=C1[C@H](c1ccccc1Br)c1c(c3ccccc3oc1=O)O2	103214888	LSQUMFFCJJHHCQ-SFHVURJKSA-N	423.262	5.087	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1	103578003	WDJOGJXRIXJSCD-RSYZWFLXSA-N	402.578	7.110	30	1	HKEF	biogenic,in-vitro
C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	255219848	IMWBKGMKWXIXEQ-SRBJCREZSA-N	410.686	7.721	30	1	HKEF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(C(F)(F)C(F)F)[nH]c12	587088936	FVYYUFGSERTMKU-UHFFFAOYSA-N	423.263	5.330	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1cccc(Br)c1OC(F)F	587915159	LFSKQNIJPHQQLM-UHFFFAOYSA-N	401.634	5.307	30	1	HKEF	
Cc1sc2c(c1C)CCN[C@@]21C=CC(=O)C=C1c1ccc(Oc2ccccc2)cc1	963015279	WTEWKIGLTFQPFG-AREMUKBSSA-N	413.542	5.721	30	1	HKEF	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)Oc2cc(Cl)ccc21	1857591303	QGOZXIUETYRVNB-YBFXNURJSA-N	404.878	5.870	30	1	HKEF	
CCn1c(/C(O)=C/C(=O)/C=C/c2sc(C)nc2C(F)(F)F)nc2ccccc21	1857760798	PJZMBTYRONXNAB-QCAIBQKMSA-N	407.417	5.021	30	1	HKEF	
CC1=C2C[C@@]34C[N@]5C[C@]56CCC[C@@H]6CC#CC[C@@]3(C)[C@@]2(CC1)[C@H](C)CC41CCCC1	2356365013	DBNBNXKAZUWOBU-LXTDYUHNSA-N	403.654	6.731	30	1	HKEF	
CCCCCCC[C@H]1C[C@@H]1CCC(=O)OC=CC=C(Br)COC(C)=O	2356490427	IGWLQLNRNKKQCR-ROUUACIJSA-N	415.368	5.662	30	1	HKEF	
C=C(C)C(=CCC)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356525269	MCCDEYSIFZYTEH-CVYVWCLNSA-N	424.713	8.255	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CCn1c[n+](C)c2nncc(N)c21	2356836169	KXTDQXVVUTWYOT-RQNQAMLKSA-N	422.641	5.363	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=NC[C@H](C)CC)C=C(N)C1=O	2356855001	QYFYTPSYNGJQKG-DINXBWNVSA-N	412.618	5.900	30	1	HKEF	
Cc1ccccc1-c1cc([C@](O)(CCc2ccccc2)c2cncn2C)ccc1C#N	13488775	SEZMKJCYZBSCJV-HHHXNRCGSA-N	407.517	5.136	30	1	HKEF	
CO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Cl)c(C(C)C)c(Cl)c21	40918258	GSQGVUMJTOVSDW-MRXGDHLFSA-N	412.357	6.020	30	1	HKEF	
CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	85976177	VNHNZHBDEXSAIB-QFIPXVFZSA-N	405.579	5.595	30	1	HKEF	
Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc4c(c3O)C=CC(C)(C)O4)cc2c1	95589396	BDOGYIJAQGWNNT-VMPITWQZSA-N	405.881	5.983	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)cc2Cl)nc(SCCCc2ccccc2)[nH]c1=O	103220333	FRXFZJDJOQMJHO-UHFFFAOYSA-N	416.333	5.340	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	238737694	ZXFOHODDTUTXQT-WXAGPPMTSA-N	412.658	6.734	30	1	HKEF	
C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	261499413	YWGOKHMOJTZGBN-YXMHDQOMSA-N	418.662	5.618	30	1	HKEF	endogenous,in-man
Cc1cc(Br)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12	586914895	ZHMCOMQLYZIVQH-HXUWFJFHSA-N	419.363	5.283	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)c(Cl)c2)N1	587720953	ULKSEEFAWUBWTR-XTZNXHDOSA-N	411.677	5.072	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587803405	PTXXQGWNHUYCSG-QKVFXAPYSA-N	412.306	5.069	30	1	HKEF	
CC(C)(C)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878766	SYBHJMTYMZJMSQ-UHFFFAOYSA-N	408.756	5.655	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)c1OC	653706686	CXAQICJPUMZWNS-NWFDBUFXSA-N	403.305	6.231	30	1	HKEF	
C#CCO/N=C1/C[C@@H](c2ccc(OC)cc2)Oc2cc(OC)c(CC=C(C)C)cc21	1857631258	GMKOQLGKCJBIQA-XAXNVBFGSA-N	405.494	5.090	30	1	HKEF	
C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356564070	SPMYJZJNYRWSFW-SGJHLFKVSA-N	422.697	8.319	30	1	HKEF	
CC(C)CCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC=C3[C@@H]2CCCC3(C)C)C1=O	2356759715	PCPNXIVFZOIXJX-OWWOZPERSA-N	413.602	5.659	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)CC[C@H](O)[C@]23C)[C@@H]1CNC(=N)N	2356761329	YFYZOMDKMZGTIY-ZXGZMGNKSA-N	415.666	5.072	30	1	HKEF	
N#C[C@@]1(C(=O)c2cccs2)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1	230512280	ALUMVXQIPIBVEU-RUZDIDTESA-N	413.498	5.494	30	3	HKEF	
CCN(CC)CCO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	5844991	NUFNKKADZZCMSV-MWGZRXBQSA-N	416.650	5.415	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H]1CO[C@H](COP(=O)(O)O)CO1	43504418	GHILRJKBIKBQTE-UXHICEINSA-N	408.516	5.361	30	1	HKEF	
CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2	44405966	LOTZSYKJMYSNJV-IKJQKJQYSA-N	424.737	9.065	30	1	HKEF	in-vivo
CC(C)[C@H](N)C(=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	45320271	FYMHWWKOMKQWLM-QGIGBZKOSA-N	415.618	5.050	30	1	HKEF	
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc3ccccc3c2)cc1	71318954	KXAXYQNIIQMRCR-WPWMEQJKSA-N	405.457	5.533	30	1	HKEF	
C=CCN(c1cc(N(CCC)CCC)n2nccc2n1)c1ccc(OC)cc1Cl	72119794	KPHGNPJLAYZDKV-UHFFFAOYSA-N	413.953	5.342	30	1	HKEF	
O=C(Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1)c1ccc2ccccc2c1	103238374	KWJQBIGZTHPLDJ-VHXPQNKSSA-N	422.440	5.254	30	1	HKEF	
C=C[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	137649348	SDRRVWQKNUZPIX-FPWCFHQCSA-N	400.559	5.081	30	1	HKEF	
COc1cccc([C@@H](CCC#N)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1	142034633	JIDCFYFSFVIJAF-LJQANCHMSA-N	415.522	5.527	30	1	HKEF	
C=CCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1Oc1ccc(F)cc1	144223156	GEXIJBSNXVHPQP-UHFFFAOYSA-N	407.489	6.447	30	1	HKEF	
CCCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253635559	RKAMGZGOYLPRMT-XKWGTPRXSA-N	413.602	5.833	30	1	HKEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C(C)C)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	253649240	ZGARJBGCNNCMBV-GIBUYDJXSA-N	408.582	5.440	30	1	HKEF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257462178	KEAZWUZFBSXOMV-NOHBQIEHSA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
C=C1CC[C@@H](C(C)C)[C@]12CC=C(c1cn(CC(=O)Nc3ccc(C)cc3)nn1)CC2	299856801	CDYYAHILNCRDBO-DHLKQENFSA-N	404.558	5.401	30	1	HKEF	
COc1cccc(-c2cc(F)cc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)c1	587160675	ZTCIXZQSGISUEZ-UHFFFAOYSA-N	411.358	5.935	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(C)n(Cc4ccccc4Cl)c3C)c(C#N)c2c1	587641600	NHNAFHFHTWBXGJ-MRXNPFEDSA-N	415.968	7.340	30	1	HKEF	
C#CCOc1ccc2ccccc2c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587795135	QSQXVWBSQBBPLL-FATZIPQQSA-N	424.313	5.377	30	1	HKEF	
Cc1c([C@H]2c3ccsc3CCN2Cc2cccn2C)c2ccccn2c1CCC#N	962370550	FTBGTIWERCCANK-RUZDIDTESA-N	414.578	5.252	30	1	HKEF	
Cc1c(C(=O)/C=C/c2ccc3c(c2)OCO3)cc2cccn2c1C(=O)c1ccccc1	1857656342	YTUIUNSDUWOSDY-PKNBQFBNSA-N	409.441	5.104	30	1	HKEF	
C=C(C)[C@@H](C)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	2356390940	NHOGFBJEVGZZMY-AWEZNQCLSA-N	424.493	5.335	30	1	HKEF	
CC1=CCc2c(O)c(Cl)c(C)c(c2O)C=C2C(=O)C(C)(C)O[C@@H]2C(C)=CCC1	2356661981	XJTUYADTDTZVSU-OAQYLSRUSA-N	402.918	5.418	30	1	HKEF	
C=C1CC/C=C(\C)CC[C@@H]2C([C@@H](CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12	15199871	TVJNNVZCBNICJU-SALDZJKOSA-N	402.531	5.387	30	1	HKEF	
CC[C@@H](C)c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1	28261839	DDQCOXUFVDAQBK-XOGQHDBYSA-N	424.512	5.733	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)(C)O)C1	34323392	DKOMOBACZVWHBL-WXMBVVKISA-N	400.647	6.734	30	1	HKEF	in-vitro
N#C[C@@H](c1ccnc(NCCc2cccc(Cl)c2)n1)c1nc2ccccc2s1	38346525	JCWKTUNPCVWYRN-INIZCTEOSA-N	405.914	5.050	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1	84651977	OQZZTGPJJRVJQG-UHFFFAOYSA-N	424.717	7.727	30	1	HKEF	
N#CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O	95579681	AYQBXECMFVFZFI-VLCRHTCISA-N	413.348	5.990	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(/C=C/C(=O)c3ccc(C)c(C)c3)c2O)O1	95591052	XHUYJOAFXBXKJM-GYBKLEMWSA-N	402.534	6.816	30	1	HKEF	
CON=C1[C@@H]2CC(C)C[C@@H]1[C@@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1	102016681	BYEMECTZNQCSFF-AWSWRJTOSA-N	403.353	6.044	30	1	HKEF	
CC(/C=C(\O)c1ccccc1)=N\c1ccc(C(=O)Nc2cccc3ccccc23)cc1	103521635	TTXTXVPOVZWGMR-DQLLFQLPSA-N	406.485	6.784	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2ccncc2)/C1=C(/O)OCC(C)C	103895300	CDBZGICIHQETFL-IUZJBAKFSA-N	416.521	5.483	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)s1	104077365	AQEYMCLDPFQKAT-ASBZNUFUSA-N	419.612	5.797	30	1	HKEF	
O=C(O)c1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F	587112809	ZYRHROWWFKUJSZ-UHFFFAOYSA-N	420.284	5.223	30	1	HKEF	
O=C[C@@]1(c2ccc3ccccc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350489	DVJLBGKFLORAPE-AHWVRZQESA-N	412.416	5.138	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1csc2c(F)cccc12	587895585	HZWJQCXFWAPASO-UHFFFAOYSA-N	406.309	5.252	30	1	HKEF	
N#CCCCCC[C@@]1(c2ccccc2Cl)NCCc2cc(-c3ccccc3)ccc21	962665055	JTYRLQVZZACAHF-HHHXNRCGSA-N	414.980	6.870	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O	2356333819	WSLKVXXQIATOBK-CAOCKLPOSA-N	408.623	5.396	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C	2356396066	ZYAWSDGOPQRREN-SOGJZFECSA-N	424.713	8.399	30	1	HKEF	
CC[C@H](C)C[C@@H](C)C(=O)C(C)=C[C@@H](C)C=C(C)C=C(C)c1oc(=O)c(C)c(O)c1C	2356546159	BSQFDRHCLGWIGE-XYJFISCASA-N	414.586	6.536	30	1	HKEF	
C[C@@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C	2356590259	INGQVDPVKKTMHJ-QYWGIKODSA-N	400.647	6.569	30	1	HKEF	
C=C(C[C@@H]1O[C@@H]1c1ccc(C)cc1)[C@@H](C)C[C@@H](C)C(=C)C[C@@H]1O[C@@H]1c1ccc(C)cc1	14584492	CTHDLZOITPXSJS-CGMJHLQVSA-N	416.605	7.438	30	1	HKEF	biogenic
O=C1CCCCCCCCCC[C@@]2(CCCN1)N=N/C(=N/Cc1ccccc1)S2	103215487	AXEPDWCUTPUIJF-KJHJVXMBSA-N	414.619	6.249	30	1	HKEF	
CCOc1ccccc1-c1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1	587779980	KRSVMGJHFXPASM-UHFFFAOYSA-N	407.395	6.186	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#Cc2ccccc2)(c2ccccc2)N1	587815773	QBDXDMVVCBFCFP-OSPHWJPCSA-N	420.325	5.418	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)cc1Br	587900663	SLBZCDKOUGJLCU-UHFFFAOYSA-N	414.524	5.582	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C)C(C)C	685935946	CRHZTCBCKPSKLB-ZMIZWKTKSA-N	414.674	6.526	30	1	HKEF	biogenic,in-vitro
C#CCON=C(c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C(C)C	1772599232	KOUSZGDKERGRRD-XSBVVTFOSA-N	423.597	5.915	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@@H]3[C@@]2(C)CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1=O	2356462019	CCDPFNRYKYEVHN-RZLYLRQOSA-N	410.598	5.421	30	1	HKEF	
CC(C)[C@@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356478455	FMFAICDKESPFNH-RCMRFNMHSA-N	414.674	6.814	30	1	HKEF	
CC(C)=C(O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1	2356657991	ANWCTHWDPSWJPF-RUZDIDTESA-N	422.477	5.496	30	1	HKEF	
C=C(C)[C@H](C)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C	2356693186	ANCCRFGXJYBRIW-WJOKGBTCSA-N	424.757	10.851	30	1	HKEF	
CCCCCCCC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C	34804653	MIYXVMFFDAWEGG-STXQHDJLSA-N	424.604	6.869	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCC(=O)NCCOP(=O)(O)O	43463160	WBBOACXXVRYVNQ-MDZDMXLPSA-N	419.543	5.640	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2c(Cl)cc(Cl)cc2Cl)c(OC)c1	84586700	LTGUAWSTZIXCPJ-SNAWJCMRSA-N	401.673	5.569	30	1	HKEF	
CCCCCC/C=C\CCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1	85505999	OTBMLOFKTFBJOH-CNXHMKESSA-N	412.658	8.457	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CC	169622694	QVGGKRPICGQKFP-DTXPUJKBSA-N	422.826	11.517	30	1	HKEF	
CCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCC	222834580	VMNXERITTJIDMD-IHLOFXLRSA-N	422.826	11.661	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255271908	UPVQGMIOQKFPCI-VHGDXIIWSA-N	412.658	6.590	30	1	HKEF	
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	255273389	VOCBWIIFXDYGNZ-IMJWMGCDSA-N	400.603	6.401	30	1	HKEF	
O=C(NO)[C@H](c1cccc(F)c1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12	299862001	MIVDEZJBBSGNLM-HSZRJFAPSA-N	410.448	5.765	30	1	HKEF	
C=C(C)COCCNc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587104257	PEEKOTMPDCMTDX-UHFFFAOYSA-N	420.512	6.118	30	1	HKEF	
C=C(Cl)COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587543824	LSSWHCMUHICEBN-XUZZJYLKSA-N	422.864	5.401	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccccc2)cc1	587886434	QCAMUGBVMOGDTA-UHFFFAOYSA-N	410.300	5.496	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(OC)cc4)[C@@H]2CC[C@]1(O)C3	1772577661	JPISADCYCBFHDX-CMCOOYBASA-N	423.597	5.261	30	1	HKEF	
CC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCC(=O)N[C@H](C)CO	1857645269	QWHBASULGNSUSE-RGZDQRQISA-N	401.591	5.173	30	1	HKEF	
CC(C)CC=C[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356473247	YTLQRBJEPAFTKT-QVVOKAMXSA-N	412.614	5.236	30	1	HKEF	
C=C(C)[C@H](C)CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@@H]2C(C)(C)CCC[C@]21C	2356628971	NGCREPNVQWYIIF-FJAUCRBSSA-N	424.757	9.610	30	1	HKEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(OC(=O)OCC(C)C)c(C)c1)C2	27553639	LBPWWJGYNABBET-DJKKODMXSA-N	424.493	5.314	30	1	HKEF	
C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1OC=O	66123247	RVNIDEGUWPTDKW-JWNTYJGQSA-N	406.503	5.003	30	1	HKEF	
CCCCCCCCCNc1cccc(NCCCCCCCCC)c1[N+](=O)[O-]	95605638	DTFBLRVFDXUNFR-UHFFFAOYSA-N	405.627	7.920	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	118937010	ZTJFINKUHDHOSM-JIABODFNSA-N	410.686	7.721	30	1	HKEF	endogenous,in-man
Cc1nc(N[C@@H](C)c2cccc(OCC#N)c2)cc(-c2ccc3ncsc3c2)n1	142085449	FGJLERIXFLUNCM-AWEZNQCLSA-N	401.495	5.137	30	1	HKEF	
CC(C)[C@H](C)[C@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	169621399	NTJZUWWTNLXHQE-KKDKUSKMSA-N	416.690	6.702	30	1	HKEF	
CC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCC	200810185	HIONUDPBSAEMTF-ALCCZGGFSA-N	406.783	11.335	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCC	216384320	ONVNPIAULJQCBS-GDLZYMKVSA-N	424.798	10.530	30	1	HKEF	
Cc1cc(/C=N/Nc2nc3ccccc3s2)cc(/C=C/C(=O)c2ccccc2)c1O	473168853	LPULCWVBLTVKPA-JKJBWYPBSA-N	413.502	5.652	30	1	HKEF	
COc1cc2c3c(c1)O[C@](CCc1ccccc1)([C@H](C#N)c1ccccc1C)[C@@H](C2)C3=O	587429406	UYQBMUCSDVYCTJ-JPYHZWLXSA-N	423.512	5.430	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1	587571531	LQVYRBAABCZMMY-SHQCIBLASA-N	419.436	5.634	30	1	HKEF	
COc1cc(OC)cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c1	587625850	OOMOZFUKXJWFSF-UHFFFAOYSA-N	414.305	5.761	30	1	HKEF	
CCOc1nc(-c2cc3ccccc3o2)cc(-c2ccc(OC)cc2OC)c1C#N	653711427	LEELIJIANDZNNE-UHFFFAOYSA-N	400.434	5.449	30	1	HKEF	
CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@@H](C(C)C)C[C@@]3(C(=O)C(C(=O)CC(C)C)=C1O)C2=O	1642676556	LYERNSNKXHJAHG-WEUIACGGSA-N	414.586	5.617	30	1	HKEF	
Cc1ccc(/C=C2\CCC/C(=C\c3ccc(OC(=O)c4cccnc4)cc3)C2=O)cc1	1772620051	YOZKPCCGAIJGGG-LKNRODPVSA-N	409.485	5.829	30	1	HKEF	
CCn1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2CC)nc2ccccc21	1857541836	PRAQAORYKOKAAO-MKXSJUGRSA-N	422.532	5.834	30	1	HKEF	
Cc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)C1=C(O)C[C@@H](C)CC1=O	1857579477	RXJKIJRWMTVWDI-GFCCVEGCSA-N	402.849	5.360	30	1	HKEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(O)c1CC=C(C)C	1857604075	SSKJQTHORWZWKS-XYOKQWHBSA-N	420.427	5.833	30	1	HKEF	
N#C[C@@H](c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1)C1CCCC1	1911576149	STZIFHCXIAWDNG-RUZDIDTESA-N	401.554	5.722	30	1	HKEF	
C=C1C[C@H](O)[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	40374288	YTGAZPZBULSIMK-HOAQIAHOSA-N	416.646	5.705	30	1	HKEF	
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1	40380074	DFKSUOYAFXDDPT-HSZRJFAPSA-N	400.540	5.094	30	1	HKEF	
CCCCCCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1	205516775	HRPGMLYOIVULNX-UHFFFAOYSA-N	400.651	7.529	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)CC[C@H](O)C(C)C)CC[C@@H]12	223951309	VKWNWFUXGYTMCJ-CQKDPTPJSA-N	416.646	5.705	30	1	HKEF	in-vitro
C=CC[C@H]1C(=O)Nc2cc(NC(=O)Nc3ccc(F)cc3)c(N(CCC)CCC)cc21	473106853	YHFKNYFCQNTYJN-GOSISDBHSA-N	424.520	5.708	30	1	HKEF	
C[C@@H](C#N)c1cccc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1	587188514	RVUXCKBQJFTSRU-VIFPVBQESA-N	405.093	5.382	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604769	YDAUCJBRAXMBHW-IEXUWNMDSA-N	410.554	6.889	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587768985	FQLVCOCSPYKEIZ-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)OC1=O	621430923	OIROZVSBVQAEPT-MIZIGCKNSA-N	410.598	5.888	30	1	HKEF	
C=CCn1c(-c2ccccc2)cs/c1=N\c1sc2c(c1C(=O)OCC)CCCC2	653837941	XMTJOWLGJSFZED-VHXPQNKSSA-N	424.591	5.752	30	1	HKEF	
Cc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)C1=C(O)C[C@H](C)CC1=O	1857579478	RXJKIJRWMTVWDI-LBPRGKRZSA-N	402.849	5.360	30	1	HKEF	
COc1ccc([C@@]23O[C@H]2C(=O)c2c(ccc4c5ccccc5n(C(C)C)c24)C3=O)cc1	1857602377	IHJKLMZVACBGJB-UIOOFZCWSA-N	411.457	5.057	30	1	HKEF	
COc1cc([C@H](c2c[nH]c3cc(C#N)ccc23)c2c[nH]c3ccc(C#N)cc23)ccc1O	1911572934	HBLAWMJJVYUUCQ-AREMUKBSSA-N	418.456	5.287	30	1	HKEF	
CCCCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O	2356379889	KQAGTBCNTGBUAD-UHFFFAOYSA-N	404.591	6.908	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC[C@@H](O)C1=CC(=O)O[C@@H]1O	2356518016	BSFHWMNYTJRBTJ-UGYQOBQDSA-N	402.575	5.064	30	1	HKEF	
CC(C)=N[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](N(C)C)C4(C)C)C=C3CC[C@]12C	2356566815	VOCCEXYYFSFZJI-QNGYXGGXSA-N	424.717	7.311	30	1	HKEF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c(O)c1CC=C(C)CCC=C(C)C	2356655088	XBFSDEKOTLYPJU-UHFFFAOYSA-N	406.522	6.238	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C(c3ccc(Cl)cc3)=CN2Cc2ccccc2)cc1	199716396	WNWXEJIGKCGGLU-XMMPIXPASA-N	403.909	5.906	30	3	HKEF	
C(=N/c1nc2cc3sc(/N=C/c4cccs4)nc3cc2s1)\c1cccs1	1657697	NDNKFNPDNUOMQH-LQGKIZFRSA-N	410.574	6.530	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)C(=O)Nc1c(OC)cc(OC)cc1OC	36349576	QFYXCKYDJGDGMU-LJQANCHMSA-N	407.595	6.598	30	1	HKEF	
CCCCCCCCCCC1(C(=O)Nc2c(C)ccc3c2NCCC3=O)CCCC1	36349922	FJXIFBJDODKJMZ-UHFFFAOYSA-N	412.618	7.023	30	1	HKEF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccccc2[nH]1	95582420	JPDWPGOJRJFVMZ-UHFFFAOYSA-N	420.516	5.430	30	1	HKEF	
CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC	169622550	GZDZVTNYHONRIK-LNVKXUELSA-N	406.783	11.335	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]12C	261519369	JMTGPYQQNHOZAL-SEXRMTLHSA-N	414.630	5.459	30	1	HKEF	
Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NC2CC2)c(C)c1	299825756	NHQPARJEFXCJNP-UHFFFAOYSA-N	412.493	5.307	30	1	HKEF	
C=CCc1cccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c12	586931514	VVWIGWZQGHLYSX-UHFFFAOYSA-N	417.534	5.092	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#Cc2ccccc2)(c2ccccc2)N1	587815774	QBDXDMVVCBFCFP-XDHUDOTRSA-N	420.325	5.418	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2ccccc2F)n1	587917026	XIODDHZTUMWMTQ-UHFFFAOYSA-N	404.828	5.605	30	1	HKEF	
COc1ccc(-c2ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c(O)c2)cc1OC	587925849	DOVBUXMKVRAQTH-UHFFFAOYSA-N	405.841	5.145	30	1	HKEF	
COc1cc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1C#N	1857557655	PAUIQZYEWVGKRB-CKDFRHGISA-N	424.426	5.273	30	1	HKEF	
CCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(OC)cc1O	2356338459	XWPARAOHLYLRLD-UHFFFAOYSA-N	404.591	7.048	30	1	HKEF	
CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@@]3(C)C2=C(O)C1=O	13480802	KCFFKDXTABUTPF-KDYSTLNUSA-N	418.533	5.882	30	1	HKEF	biogenic
C=CCN1[C@H]2CC[C@@H]1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2	13861983	LXTYJNXZQFZIOB-CBQGHPETSA-N	402.365	6.281	30	1	HKEF	
CCCCCCC/C=C/CCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O	34800421	CGIGTNVGWFHFHV-CKGPHSSQSA-N	422.606	5.801	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCN1Sc2ccccc2[S@]1=O	43411691	LQRANVUOXNESSK-MIHSOZJOSA-N	421.716	8.069	30	1	HKEF	
O=C1/C(=C/c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21	49112195	TYADEPBNPOAIRO-OYKKKHCWSA-N	419.436	6.016	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccccc1C	53293454	OPTUHAKVZUXSES-QNJFXAKOSA-N	402.623	5.592	30	1	HKEF	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(Br)cc2)[nH]c1=O	96142741	LETZLGFBMSOKTQ-UHFFFAOYSA-N	420.093	5.650	30	1	HKEF	
FC(F)(F)c1cc(/N=C2\NCc3c([nH]c4ccccc34)S2)cc(C(F)(F)F)c1	96938439	HGTZICPMJVMEBF-UHFFFAOYSA-N	415.362	6.089	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1	103873705	FRLRMXFTVGEVTE-XMGGNUPJSA-N	424.360	5.436	30	1	HKEF	
O=C(O)CCCC#C/C=C/C=C/CC/C=C(Br)\C=C/Br	136044143	IHOLWXBXQZKMFH-IYFNMWFESA-N	402.126	5.325	30	1	HKEF	
CCCCCCC[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355776	WBQTYULLZVNXAV-NFBKMPQASA-N	400.446	5.074	30	1	HKEF	
CCOc1ccccc1-c1cccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1	587779853	GXPRZJWNUYWYCH-UHFFFAOYSA-N	418.294	5.930	30	1	HKEF	
COc1ccc(C(=O)Cc2ccc(C)cc2)c(C#Cc2cc(Cl)ccc2OC)c1	587901404	BANMVBKQSXCPKA-UHFFFAOYSA-N	404.893	5.491	30	1	HKEF	
O=C[C@H](CCCCC[C@H](CC=CCCC(=O)O)Cc1ccc(O)cc1)[C@@H]1C=CCC1	2356352098	MQBWZOLUCQBWDP-JRFVFWCSSA-N	412.570	6.094	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)CC(C)C)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3	2356486166	HNUFGOOFMPITDU-VLSLIBMKSA-N	402.575	5.608	30	1	HKEF	
C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1	8578706	KMTYKFYBFTYTBT-UHFFFAOYSA-N	400.529	5.232	30	3	HKEF	
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)[C@@H]2c2ccc(Cl)cc2)S1	5757464	AISFHTULNVBVHT-NRFANRHFSA-N	406.938	5.978	30	1	HKEF	
CC(C)=C[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	40411777	BSEBVXAFMZVRFJ-LZIGWKMKSA-N	414.630	5.315	30	1	HKEF	
COc1ccc(/C=N/c2ccc(OC(=O)[C@H](C)c3ccc(CC(C)C)cc3)cc2)cc1	82157793	MJLCEVNIUHNOBG-CLCAUBNZSA-N	415.533	6.353	30	1	HKEF	
C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	95586214	SLXBPJKJXMRHKG-QGZVFWFLSA-N	421.504	5.333	30	1	HKEF	
Cc1nc2ccc(Cl)cc2c(-n2ccc3c(C#N)cc(-c4ccncc4)cc32)c1C	118094686	PUCGIXDPDICKQW-UHFFFAOYSA-N	408.892	6.383	30	1	HKEF	
CCCCCCCCCCOc1cccc(COc2ccccc2P(=O)(O)O)c1	261103220	GWLCUWPFMXQXDW-UHFFFAOYSA-N	420.486	5.588	30	1	HKEF	
CN(C)CCNc1nc(/C=C/c2ccc(N=[N+]=[N-])cc2)nc2cc3ccccc3cc12	299870999	XLQBUBPXBGVRBW-FMIVXFBMSA-N	409.497	5.869	30	1	HKEF	
CCCCCCCCOc1cc2nc(CCOCC3CC3)[nH]c2cc1Br	587783404	AKMAPCKFEFQRSS-UHFFFAOYSA-N	423.395	6.034	30	1	HKEF	
COc1ccc(Cl)cc1C#C/C=C1\CC[C@@H](c2cccc3ccccc23)C(=O)O1	587899434	DBEBKQUNYKPQGM-KRYRSDKMSA-N	402.877	5.858	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(C(=O)OCC)cc(Br)c2[nH]1	587956719	KYKPZGNFYULQIV-UHFFFAOYSA-N	405.336	5.409	30	1	HKEF	
CC(C)[C@](C#N)(CCCN1CCN(C/C=C/c2ccccc2)[C@H](C)C1)c1ccccc1	1857745235	IQLYAVYOEOSUDJ-NMGARAMVSA-N	415.625	5.604	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	33820622	NYWZDGGKTLARLX-PGAJIAHISA-N	400.691	7.635	30	1	HKEF	biogenic
CCCCOc1ccc2nc(C)cc(N/N=C/c3cccc4c(OC)cccc34)c2c1	38826375	JCMIWMAPQTUOEV-WPWMEQJKSA-N	413.521	6.330	30	1	HKEF	
CN(C)C12C/C(=N\O)C([C@@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2	40753583	AGVITXYHTDRRPE-DPSDGYTRSA-N	403.353	5.805	30	1	HKEF	
COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(Br)cc2)c(OC)c1	49808326	UWLBYYURTJUKJO-MUKQYHNNSA-N	423.690	5.191	30	1	HKEF	
CCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1	103040758	KUXOVXCBQMWPIF-OGLKEZPNSA-N	400.671	7.523	30	1	HKEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)s1	104077369	AQEYMCLDPFQKAT-QOJBNDRUSA-N	419.612	5.797	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCC	140221071	SBHLCGPAXZLOLX-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
CCCCCCOC[C@@]12CC3=C(C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O	169345234	ZPSHOKYSYZJMRB-KXTXBCJOSA-N	414.586	5.572	30	1	HKEF	
C[C@H](CN1CCCC[C@H]1CC1CCCCC1)c1cccc(/C(=N\O)c2ccccc2)c1	253636414	ZHHSWJYJBLWAAT-RHZIKBGOSA-N	418.625	6.842	30	1	HKEF	
CC1=C[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C	253682112	JQVANXRIXMMSKB-OADNRGAXSA-N	422.565	5.127	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C(O)=C(\CCOC(C)=O)COC(C)=O	253691568	GHEZUFGKDWCGSM-AJHJPUEQSA-N	406.563	5.504	30	1	HKEF	
C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257376004	AHDMISQCUPMDFN-MQZJBLBZSA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@]1(CCCc3nc(C#Cc4ccccc4)ccc31)CC2=O	587487408	FOXODUUATOHDEI-MUUNZHRXSA-N	423.512	5.337	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Cl)c1Cl	587877276	BVPXZZBFSFNDFF-UHFFFAOYSA-N	421.538	5.664	30	1	HKEF	
Cc1cc(-c2ccccc2F)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1	1857748416	RVKKYYGCYYMTCF-UHFFFAOYSA-N	409.468	5.680	30	1	HKEF	
CCCCCCC=CCCC[C@H](CNC)C[C@@H](CCc1ccccc1)CC(=O)O	2356360646	KPZHKUISZVYTHC-RPBOFIJWSA-N	401.635	6.633	30	1	HKEF	
CC(=CCC1=C(O)C(=O)C=C(NCCC(C)C)C1=O)CC[C@]1(C)CCC=C(C)[C@@H]1C	2356562614	YBVKKXUZRPNHQO-FNZWTVRRSA-N	413.602	5.969	30	1	HKEF	
C[C@@H]1C[C@@H]2[C@](C)(CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@]23C)CC1=O	2356667589	XLSRVRBFPQIONB-SLRRVRNHSA-N	406.566	6.032	30	1	HKEF	
CCCCC(CCCC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12	6203166	SWEKOCBDEMMMTC-PCLIKHOPSA-N	423.561	5.136	30	1	HKEF	
C#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1	13472266	HZGOKNSMFFIPIF-UHFFFAOYSA-N	409.573	6.076	30	1	HKEF	
C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC	13492823	WPNUYJGYQVXMPI-HWKANZROSA-N	424.863	5.556	30	1	HKEF	
Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1-c1ccccc1	34402068	LGYPNWMTVBKIJM-FOCLMDBBSA-N	423.516	5.287	30	1	HKEF	
CCCCCCCCC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	36188824	LHFFYCSBQXAENY-MZNBWXDCSA-N	413.646	6.221	30	1	HKEF	
C=CCOC[C@H]1Cc2c(n(CC3CCCCC3)c3ccccc23)[C@@H]2CCCC(=O)N21	73280864	FCZCQXFKKXTZCQ-YKSBVNFPSA-N	406.570	5.403	30	1	HKEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Cl)c(Cl)c2)C[C@H]1c1ccc(OC)cc1	103169015	FPKSKDXGGMQRIV-UWJYYQICSA-N	419.304	5.321	30	1	HKEF	
COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC(=O)[C@@]21C	238789073	JWYYDVOSVUNNDZ-BKJLSBSTSA-N	418.533	5.454	30	1	HKEF	
Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)cc1	473097909	DHMRFGYKNXQOFG-UHFFFAOYSA-N	420.513	5.071	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(C(F)(F)C(F)(F)C(F)(F)F)O2	587382924	UNVMTHMEEVIOQE-INIZCTEOSA-N	421.312	5.271	30	1	HKEF	
Cc1nn(-c2cc(F)c(C#N)c(NCC3CCCCC3)c2)c2c1C(=O)CC(C)(C)C2	621431245	OSFBQRHADJVRBH-UHFFFAOYSA-N	408.521	5.339	30	1	HKEF	
Cn1c(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)cc2cc(C#N)ccc21	1857587235	OGHNPBANPCEKIO-KRWDZBQOSA-N	421.426	5.253	30	1	HKEF	
COc1ccc2c(=O)c3c(oc2c1)O[C@@](C)(CCC=C(C)CC(=O)C=C(C)C)[C@@H]3C	2356420972	TZFPVRHITPOBTG-NSYGIPOTSA-N	410.510	5.708	30	1	HKEF	
CCCCCCCCCCCC[C@@]12O[C@H](CCCCCC(=O)O)[C@@H](CC[C@H]1O)O2	2356720841	LHIHPWQSBJXWDE-AZKZNFPZSA-N	412.611	5.968	30	1	HKEF	
CCCCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H](CO)Cc1ccc(O)cc1	2356807295	WFNJGQLTDMBMCF-NZQKXSOJSA-N	401.591	5.301	30	1	HKEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4ccc(CC=C(C)C)c(O)c4c(=O)c3c2[C@@H]1O	15151817	UAGOXGIYOPSKFF-QMHKHESXSA-N	406.478	5.087	30	1	HKEF	biogenic
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@]1(CO)CCC(=O)O1	34800402	PEAIWKSTMMPPID-DHSLYTQISA-N	410.595	5.635	30	1	HKEF	
CCN(CC)CCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n12	72108731	JRUNVUCZQRJWMW-UHFFFAOYSA-N	417.944	5.433	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2O)O1	95588429	LTAKVJGGIYPVGK-ZQDAFOGCSA-N	419.477	6.107	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	103520849	ZNLBITWIKPIRIA-IDSLFWRKSA-N	401.506	5.971	30	1	HKEF	
CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1	103867710	BAWDFUKPBKIIDG-AIYKNINPSA-N	407.897	5.715	30	1	HKEF	
CSc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cccnc2)cc1	103931047	QPVQGUISXBCBPS-NRFANRHFSA-N	405.523	5.900	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C	118936817	QXDHYSHOINNEAZ-IRVLVBNPSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CC(=O)[C@@]12O[C@H](c3ccco3)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253636388	KFWQVULWJVNYFA-PYXPHEFGSA-N	424.537	5.163	30	1	HKEF	
C=CCc1cccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c12	587033644	ZHUYOHUNDBUITK-BVTUPMQUSA-N	410.568	5.418	30	1	HKEF	
N#Cc1cccc(-c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587570521	JEMXFBBKTSPAOV-IGKIAQTJSA-N	419.436	5.634	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCC=O)(Cc2ccc(F)cc2)N1	587728257	AHAJGUVLCQLTEL-QKKBWIMNSA-N	422.313	5.069	30	1	HKEF	
CCCCCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883834	AHHBRYUOKBXEHB-UHFFFAOYSA-N	416.392	6.217	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)ccc1I	587917525	LTLROBOZERJDJZ-UHFFFAOYSA-N	424.709	5.651	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc2ccccc2cc1I	587917592	NFHCIDVYRVUDEQ-UHFFFAOYSA-N	418.661	5.506	30	1	HKEF	
COc1cc2c(cc1OC)[C@](c1ccccc1C#N)(C1CCCCC1)N(C)[C@@H](C)C2	962640720	RRPRVJIUITXIPV-HFJWLAOPSA-N	404.554	5.276	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356493910	KJJMHRHVXJHQBU-WPCWFLPDSA-N	412.658	6.734	30	1	HKEF	
C=C[C@](C)(O)C[C@@H](C=C(C)C[C@@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356673299	FRODFPSMCRXVNY-SMIHKQSGSA-N	406.563	5.206	30	1	HKEF	
C[C@@](O)(c1ccccc1)c1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12	13859738	KYVJXHNJWFCRJM-GDLZYMKVSA-N	414.508	6.401	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)OC1	26966481	CVAZWHZRZNYCOV-GOJNHFNTSA-N	400.559	5.082	30	1	HKEF	
COc1cccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)c1	36185201	NZLCIETULYAIIT-UHFFFAOYSA-N	401.897	5.795	30	1	HKEF	
CCCCCCCCCCCCC(F)(F)C(=O)C[C@H]1CC[C@]2(C)CCCC[C@H]2C1	43682730	LNMDIGIMSSIYGF-LSQMVHIFSA-N	412.649	8.889	30	1	HKEF	
CC(=O)c1cccc(-c2ccc(-c3cnn(CC#N)c3-c3cc(C)cc(O)c3)cn2)c1	45299946	DLBDLZHSPOQBMF-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
CCOC(=O)/C=C/CO/N=C/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	45347893	ZZBLJGVWOVTIGB-JHARFZOHSA-N	421.666	7.494	30	1	HKEF	
Clc1ccc2nc(NCCc3ccc(/N=C4\NCCCS4)cc3)sc2c1	49089202	PZOPEUASFZHZNE-UHFFFAOYSA-N	402.976	5.318	30	1	HKEF	
C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)c(Cl)c2)[C@@H]1n1ccnc1	66100774	XJZKPDXQJWGEIC-OBDBSKPPSA-N	402.281	5.133	30	1	HKEF	
CSc1ccc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)cc1	169306800	WYLJDCFBJCUONL-UHFFFAOYSA-N	418.525	6.295	30	1	HKEF	
N#Cc1cc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2cc1C#N	587049099	HBJPVCGOJPPSTE-UHFFFAOYSA-N	404.860	6.447	30	1	HKEF	
CCCn1c(C)cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587752092	QEZZPYIBMUHMQA-ASSNKEHSSA-N	418.354	5.108	30	1	HKEF	
Cc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1	587883552	OCRAZBDHZSVFAY-UHFFFAOYSA-N	408.328	5.679	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)c(F)cc1F	587892860	ODQDMLMFLRYBNS-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
CC(C)c1nn(C)c2c1[C@](CCc1cccc(Cl)c1)(c1cccc(C#N)c1)NCC2	962916336	JLEGQXTXJUQLKH-VWLOTQADSA-N	418.972	5.091	30	1	HKEF	
CCOC(=O)[C@@H]1CCC[C@H]([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)C1	963197877	UHUCMNKKDSXZKR-WREZULKGSA-N	402.538	5.220	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccccc1)c1cc2cc(C#N)ccc2o1	963236889	GSMYOHWMCXIOAA-PIIWDFAUSA-N	406.529	6.253	30	1	HKEF	
CCCCCCCCCCCCn1cnc2c3c(c4ccccc4c21)OC(C)(C)CC3	1857773171	CMGQAUIIKXDOBC-UHFFFAOYSA-N	420.641	8.214	30	1	HKEF	
O=C(/C=C\Nc1ccc2[nH]ccc2c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12	1857773783	VIBUWMXIDOYMRN-QBFSEMIESA-N	412.880	5.945	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@H](C)CC2=O	2356476713	ISUDURLJZPCYDL-NIYFSFCBSA-N	412.570	6.459	30	1	HKEF	
CCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@H](O)CCCCCCC	2356521253	PMWHJUYDRMLASR-FGZHOGPDSA-N	414.627	6.405	30	1	HKEF	
CC(C)C(C)(C)C#C[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356536206	QYNJFMAOIGSDFO-JMBQCCCESA-N	410.686	7.248	30	1	HKEF	
CC1=C(CC[C@H](C)CCC[C@H](C)CC[C@H](C)CCCCC(C)C)C(=O)[C@H](C)[C@@H](C)C1	2356576402	ZHVMTWBQNOFIAG-AMVJKZIMSA-N	418.750	9.403	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)O)C(C)C	2356645232	JHPMFVKZPIBTMK-ZBHOPIQNSA-N	424.625	6.604	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356754007	XXYMPEHYYCTTBA-GYRYPGEFSA-N	416.690	6.846	30	1	HKEF	
C=C1CC[C@]2(CO)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	39107176	BWCNPEZRVXBNNU-HKFGFSCZSA-N	420.593	6.135	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12	53313978	VOBCHHSFSHYHIA-UHFFFAOYSA-N	412.706	8.562	30	1	HKEF	biogenic
FC(F)(F)c1cccc(-c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)c1	474603578	CQSYWOJOURHEFV-UHFFFAOYSA-N	424.266	6.800	30	1	HKEF	
Fc1c(F)c(F)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1F	587095232	SGHXJQHCTMQYFQ-UHFFFAOYSA-N	402.191	5.824	30	1	HKEF	
CCCc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587338992	QWRJHFOQIXIDIQ-AZGAKELHSA-N	415.464	5.652	30	1	HKEF	
Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)n1-c1ccc(OC(F)F)cc1	587646627	YHZBBIKWUIRYKO-UHFFFAOYSA-N	422.391	5.624	30	1	HKEF	
CC(C)(C)OCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883828	ZYGFARCRVHXQIR-UHFFFAOYSA-N	404.337	5.019	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(F)(F)F)c1F	587893022	RHPRQOBRFKKORL-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
C=CCOc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1CC=C	962692417	BENRQFKLVFQSGI-CPJSRVTESA-N	409.570	5.572	30	1	HKEF	
C[C@]1(c2ccc(C#N)cc2Br)c2ccsc2CCN1Cc1cccnc1	963007817	KAODVYRKHSEHPJ-NRFANRHFSA-N	424.367	5.099	30	1	HKEF	
O=C(C=Cc1csc(-c2ccc(Cl)cc2)n1)c1ccc(Br)cc1	2356403199	BZNMNLUBAASDRI-UHFFFAOYSA-N	404.716	6.122	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@@H](C[C@@H](OC)C(C)=CC(C)=CC=C(C)N=C)OC)OC)OC	2356593688	TWZMSGCRVQUAAE-JLLPCOHGSA-N	407.595	5.290	30	1	HKEF	
O=C(O)CCCCO/N=C(\C1CCCCC1)[C@@H](Cc1ccccc1F)n1ccnc1	13738917	NXBYFLZPDGYXOV-OETJPTMFSA-N	415.509	5.014	30	1	HKEF	
CCCC[C@]1(c2cccc(OC(C)=O)c2)O[C@]1(CCCC)c1cccc(OC(C)=O)c1	29227615	VPRULMMGGKSCCF-CLJLJLNGSA-N	424.537	6.039	30	1	HKEF	
C=C1/C(=C\C=C\[C@H]2CCC[C@H]([C@@H](C)CCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O	29249081	XFGKQMKMUYHCJX-KDCZKTOKSA-N	404.635	5.561	30	1	HKEF	
C/C(O)=N\c1cccc(Nc2nccc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1	82082766	SHIDIQYXWLKQIX-UHFFFAOYSA-N	410.399	6.600	30	1	HKEF	
CCN(CC)C(=O)[C@H]1Sc2ccccc2-c2c1c1cc(C#N)ccc1n2CCF	96909199	SNJYUMRFDSCNJR-QFIPXVFZSA-N	407.514	5.165	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@H](OC(=O)/C(C)=C\C)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238766500	IYEOWBBDFMNDHZ-IRNAWXNGSA-N	400.559	5.528	30	1	HKEF	
FC(F)(F)c1nc2ccc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc2[nH]1	587120623	QWVSIZDHWVJWMS-UHFFFAOYSA-N	421.251	5.174	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OCCCC	587484648	TVWKXDZOJHLWLQ-QHCPKHFHSA-N	424.537	5.967	30	1	HKEF	
C[C@@]1([C@H](C#N)c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505034	SHKSHCGWGVIHIF-KNQAVFIVSA-N	410.311	5.359	30	1	HKEF	
COc1ccc(/C=C\C(=O)c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cc1	587904318	IKGBUAGOGNDQNQ-ZROIWOOFSA-N	402.877	5.653	30	1	HKEF	
Cc1cc(C)cc([C@@]2(C3CCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963197056	XUSARIOGPUTGCF-VMPREFPWSA-N	406.573	6.470	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCCCCC(=O)O)C1CC1	963197255	YYRKOYWSCZTEDE-VPUSJEBWSA-N	416.565	5.840	30	1	HKEF	
Cc1c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cnn1-c1ccc(F)cc1	963198954	XDXVTDVGAZRYDA-SVBPBHIXSA-N	422.507	5.532	30	1	HKEF	
CC[C@H](C)N(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1	1772590032	HHZYYWLZLNMVOG-XMTZNVEYSA-N	413.930	5.801	30	1	HKEF	
C=C(C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)C(C)C	2356312913	MWHOVZWWDCJZFC-GALOUQHOSA-N	414.718	7.881	30	1	HKEF	
C=C(C)[C@H]1Oc2ccc(COC(=O)c3ccccc3)cc2[C@H]1OC(=O)c1ccccc1	2356469854	DFUUNJHFYJYJSG-DNQXCXABSA-N	414.457	5.279	30	1	HKEF	
COc1ccc2c(O)c([C@@H](C)C(C)=CCCC(C)=CC(=O)CC(C)C)c(=O)oc2c1	2356540463	YUOBFBRWMUVHBF-SFHVURJKSA-N	412.526	5.899	30	1	HKEF	
C=C(C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C=Cc3ccccc3)c(C(=O)O)c2O)O1	2356546800	QZXIGSCOPYCLDI-NLFFAJNJSA-N	406.478	5.142	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356592750	JKNOXDGSYQSJQT-XUUIAZDISA-N	410.686	8.153	30	1	HKEF	
CC(C)CC[C@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]3[C@H]1C	2356644273	ZHPAKFYPMMYZNI-MLXSSPNMSA-N	412.614	5.682	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CC[C@@H]1C(=C)CC[C@@H](C)C1(C)C	2356691988	DSWRUSAKEUNSOS-PYXCEVMUSA-N	424.757	10.253	30	1	HKEF	
CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)[C@H]2c1ccc(-c2ccccc2)cc1	95578645	SELHMJJKAWZPBV-IQGLISFBSA-N	415.533	5.521	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	118937318	KEAZWUZFBSXOMV-HRXYDHEWSA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
C[C@@H]1CC(=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2C3=C(CCC(C)(C)C3=O)CC[C@]21C	205902954	VBSWOTVEHPSJFE-ZIJRJZIRSA-N	408.626	6.840	30	1	HKEF	
C=C(C)[C@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)CC	255287769	ZTJFINKUHDHOSM-ICGMCALJSA-N	410.686	7.721	30	1	HKEF	
N#Cc1cc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2cc1C#N	587070227	HHDHGWMPBZOQPK-RMKNXTFCSA-N	410.864	5.709	30	1	HKEF	
COc1ccc([C@]23O[C@H]2C(=O)c2ccc4c5ccccc5n(C(C)C)c4c2C3=O)cc1	1857542871	JUFLZVPRQNOHGU-IZZNHLLZSA-N	411.457	5.057	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O	1857572222	XSTJMWXLFJJPNE-LWKKZUAWSA-N	406.522	5.272	30	1	HKEF	
CCN(CC)c1ccc(/N=C(\SCCF)c2c(-c3ccccc3)noc2C)cc1	1857586802	UINXAQLLPKJDBA-BZZOAKBMSA-N	411.546	6.277	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	2356471146	PRYIJAGAEJZDBO-LBVVPBEMSA-N	402.663	6.600	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356473662	MLAIIMMDMSUHSS-ZOILLRCGSA-N	412.658	6.590	30	1	HKEF	
CC(C)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356636578	MXVADBXVPOEEOT-OIQCEWCISA-N	416.646	5.539	30	1	HKEF	
CC(C)=CC(=O)C(=O)C(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1	2356794250	LBYDCCCKYZJLKW-HHHXNRCGSA-N	424.581	6.342	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccncc2)co1	34803482	XWRIDDGXCXSSNJ-KTKRTIGZSA-N	410.602	7.957	30	1	HKEF	
C[C@H](Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1ccccn1	36177455	NCNDFNZUYLAINW-AWEZNQCLSA-N	417.875	6.211	30	1	HKEF	
CCCCCCCC(=O)OCCC[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	38156357	MLYWUDPUFFMOQV-BCHRQABDSA-N	424.622	5.593	30	1	HKEF	
C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	39106933	KCQPCCFLWJWOMT-NYBBFFOWSA-N	414.630	5.699	30	1	HKEF	
C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C	85918061	ZYOCVAPRXVCQQR-IPGPPEAGSA-N	424.713	8.233	30	1	HKEF	in-man
O=C1C(O)=C([C@@H](Sc2ccc3ccccc3c2)c2ccccc2)C(=O)c2ccccc21	95595790	GKRGEYGZZGSWRN-MHZLTWQESA-N	422.505	6.565	30	1	HKEF	
C#Cc1cccc(NC(=O)[C@@H](CC2CCCCC2)Nc2ccc(C#N)c3ccccc23)c1	206817493	NERQBTAIACVTGH-HHHXNRCGSA-N	421.544	6.082	30	1	HKEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238734148	AISGRNAXIWVGKW-UKKRDHPUSA-N	424.537	5.019	30	1	HKEF	
CCCCCCCCCCC#Cc1cccc(C#CCCCCCCCCCC)[n+]1C	473086956	DMERQWVUADYHST-UHFFFAOYSA-N	422.721	8.276	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545066	GJMMCKTXZJOYTJ-LERMDLETSA-N	405.837	5.073	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)cc2F)N1	587724466	IDLQTVRURJHFPQ-XTZNXHDOSA-N	411.677	5.072	30	1	HKEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1Cl	587878173	PWWUZXZHGCKGSG-UHFFFAOYSA-N	417.119	5.019	30	1	HKEF	
CC(C)O[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884908	RWLPWCCPIPXGDH-MRXNPFEDSA-N	404.337	5.190	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(F)c(-c2cccs2)c1	963205186	NLFGLSSRAKCIHR-VPUSJEBWSA-N	424.544	6.767	30	1	HKEF	
CC(C)=CCC(=O)[C@]1(C)CCC[C@]1(C)CC(=O)CC(C)=CCC1=CC(=O)C=C(C)C1=O	2356387353	PYQORNOSHCRDAA-SXOMAYOGSA-N	424.581	5.819	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@]3(O)[C@@H](C=O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	2356408226	XZVFKHAABZAWQF-YZRSETMWSA-N	418.662	5.618	30	1	HKEF	
C=C1C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@]1(C)O	2356432677	IYRRXBQAMIZAAC-XVARSEQTSA-N	412.658	6.280	30	1	HKEF	
C=C(C)[C@@H]1Oc2ccc(COC(=O)c3ccccc3)cc2[C@H]1OC(=O)c1ccccc1	2356469853	DFUUNJHFYJYJSG-BJKOFHAPSA-N	414.457	5.279	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)C(C)=CC)CC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	2356593398	IYEOWBBDFMNDHZ-HTENYCCVSA-N	400.559	5.528	30	1	HKEF	
CCCCCCCC[C@H](C=Cc1ccccc1)CCCC(=CC(=O)O)CNC(=N)N	2356766224	QSOBAZKJFHGXJX-QFIPXVFZSA-N	413.606	5.731	30	1	HKEF	
Cc1ccc(OC(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1	5889703	MLBBGBDJVSZUBN-WPHIWBHXSA-N	409.485	5.546	30	1	HKEF	
CN(C)CCNc1cccc2c(C#N)c(-c3ccccc3)c(NC3CCCCC3)n12	40764251	PLYHDJXUMHVYPP-UHFFFAOYSA-N	401.558	5.196	30	1	HKEF	
Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@H](C(=O)O)c2cccnc2)cc1	40916201	JANZNJGVOWUOBK-DEOSSOPVSA-N	422.484	5.050	30	1	HKEF	
Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(Oc2ccc(F)c(Cl)c2)n1	72182109	WKMPMMCUUNRLBE-FQEVSTJZSA-N	411.864	5.388	30	1	HKEF	
N#Cc1cccc2c1nn1cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc21	143449428	WPAFIZJKHVLCRP-UHFFFAOYSA-N	415.500	5.426	30	1	HKEF	
C=C(CCC[C@@H](C)CCC[C@@]1(C)CCCC(C)(C)O1)[C@H](COC(C)=O)OC(C)=O	238762718	MWIVNGBJWOARQO-OUOWLKGYSA-N	410.595	5.752	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587802816	VDKFPTBQXJSZNE-LRTDBIEQSA-N	420.322	5.175	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)OC1=O	621430921	OIROZVSBVQAEPT-AXYJNHCOSA-N	410.598	5.888	30	1	HKEF	
CCCCCCC[C@@H](C(=O)OCC)[C@@]1(C)c2cc(OC)ccc2CCN1C(C)C	962093208	PJHKRMMNRLOKHZ-DHLKQENFSA-N	403.607	5.717	30	1	HKEF	
N#CC[C@@]1(c2ccccc2OC(F)(F)F)c2ccsc2CCN1Cc1ccco1	962713072	SKIWECABFHOXTN-HXUWFJFHSA-N	418.440	5.455	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C(=O)OCC)[C@@H](C#N)c1cccc(Cl)c1	963237077	GVVSAIJHTKBMEP-UWSIMGETSA-N	410.945	5.062	30	1	HKEF	
N#Cc1ccc(Nc2nccc(=Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)[nH]2)cc1	1857535390	MGOSAGCMMBAHOF-UHFFFAOYSA-N	424.414	5.074	30	1	HKEF	
COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc(Br)c1OC	1857542467	DOMXUSJBUFQIGN-KEBDBYFISA-N	418.316	5.036	30	1	HKEF	
CC1=CCC[C@](C)(CC[C@]2(C)C(C)=CCC[C@@H]2C)O[C@@H]1[C@@H](O)C1=CC(=O)C=CC1=O	1857635325	MUKSRTCAYFCPJK-YZKDDNBGSA-N	412.570	5.028	30	1	HKEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C)cc4)cn3c2)cc1	1911583107	XKEINAFABHINCV-QHCPKHFHSA-N	424.500	5.470	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCC[C@@H](OC)C(=O)O	2356320876	UPDLWOQUWFRGRQ-RUZDIDTESA-N	410.683	8.464	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356589439	XVRFEJATNHSMCK-NIEPFAJXSA-N	414.630	5.459	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356607512	KLBGJWZOEBVXJL-XGZDGSBNSA-N	414.718	8.025	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(=O)C(C)C)[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1	2356643819	HKQIXOUMCBRAQG-GBZFTUNMSA-N	416.558	5.342	30	1	HKEF	
CC(=CCCC1=CC(=O)O[C@H]1O)CCC=C(C)CCC1=C(C)C(=O)CCC1(C)C	2356691810	XPWNPMMYRFJXQW-XMMPIXPASA-N	400.559	5.727	30	1	HKEF	
C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cccc4[C@@H]3CC[C@]12C	2356765717	KBBDYZLRNLANGR-XTBBIXAESA-N	420.593	5.744	30	1	HKEF	
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N	34805013	KQHFDXBNDASJAP-SFHVURJKSA-N	402.542	5.113	30	1	HKEF	
CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP(=O)(O)O)O1	36184625	VOGLVEXYHHYNNM-GHRJBCJXSA-N	420.527	5.875	30	1	HKEF	
Cc1ccsc1/C=C(/SCc1ccccc1F)C(=O)c1ccc(Cl)cc1	64516852	MHZNRQCBIDAFJL-UDWIEESQSA-N	402.943	7.006	30	1	HKEF	
C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238777621	BJWJSOYJPSJWKC-SVJNDUFNSA-N	400.559	5.528	30	1	HKEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587329811	FNYGXXJLJWZHPB-ISKFKSNPSA-N	405.400	5.147	30	1	HKEF	
C=C(C)COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587593987	JTRWWVJHDAKMRR-WIOPSUGQSA-N	418.445	5.059	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1	587906322	ADXMBLLFNMURRX-UHFFFAOYSA-N	412.876	5.414	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(C)c2[nH]1	587958878	IXCBGSWZPAFWOM-ZHACJKMWSA-N	424.717	9.622	30	1	HKEF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c(O)c1C[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)O2	2356320943	AHPKYUCJGFDBQG-PPJWLVRDSA-N	422.521	5.139	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3cc(O)ccc3O)cc(O)c2O1	2356487843	OFVKCCFSBLYGGS-VWLOTQADSA-N	422.477	5.316	30	1	HKEF	
O=C(Nc1ccccc1)Nc1cccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1	13644531	URSWTOLGAGOKGZ-ZRDIBKRKSA-N	411.288	6.534	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(O)ccc3O)c2O)O1	14713326	CPEVXYSYBVNBGN-UPXASZCJSA-N	406.478	5.610	30	1	HKEF	
CCOP(=O)(OCC)C(C[C@@H](C#N)c1ccccc1)P(=O)(OCC)OCC	27518958	JVFVYRQDSQTAIU-KRWDZBQOSA-N	417.379	5.542	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	27644181	GMRQFYUYWCNGIN-HDYBSLMCSA-N	416.646	5.705	30	1	HKEF	
CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)OC)[N+](C)(C)C	66098878	KACRYPMEYTUIBN-QFIPXVFZSA-O	413.667	5.222	30	1	HKEF	
O=C1C(O)=C([C@@H](Sc2ccc(Cl)cc2)c2ccccc2)C(=O)c2ccccc21	95593733	KHVXNXXUVXFLTC-QHCPKHFHSA-N	406.890	6.065	30	1	HKEF	
CCOc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(Cl)cc2Cl)c1C#N	96928775	ZVXHYLFUBCIVSM-UHFFFAOYSA-N	423.303	5.879	30	1	HKEF	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2	103214722	HPLWAHWEVNRTDU-SFHVURJKSA-N	423.262	5.087	30	1	HKEF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C1/C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O	169308281	DQENVRIDXFEYAZ-PWTATGTQSA-N	404.547	5.300	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCOc1ccc(C(=O)OC)cc1	169336677	SEIOUNBVDUPTTE-ZHACJKMWSA-N	402.619	7.890	30	1	HKEF	
CC(C)Oc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br	587192382	ZXPCQEWTERZRAW-LBPRGKRZSA-N	400.276	5.124	30	1	HKEF	
Cc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1Br	587231677	ZFCABFBVSWSZIK-UHFFFAOYSA-N	418.298	5.180	30	1	HKEF	
N#Cc1cccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)c1	587573643	UBZMOSTVWHIINO-IGKIAQTJSA-N	419.436	5.634	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cnc(N[C@H](C)c2ccccc2)c([N+](=O)[O-])c1	587909156	KRXXHARJQRKYHV-OAHLLOKOSA-N	407.857	5.225	30	1	HKEF	
COc1ccc([C@H](c2ccccc2)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1	587933475	PJCBTKBHMMEZII-NRFANRHFSA-N	407.395	5.642	30	1	HKEF	
C=C[C@@](C)(/C=C/c1ccc(Nc2cccc(OC(F)(F)F)c2)cc1)CCC=C(C)C	653745682	HHWWGEIYSGUGAN-VUNQTZOZSA-N	415.499	8.281	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(Br)ccn1	963192368	JDACRSKQLVDHMR-VXKWHMMOSA-N	404.311	5.056	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O	2356519277	UOHNARRKDSHFLD-TVNGLQJPSA-N	410.642	6.654	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)C=Cc3ccc(O)c(O)c3)c2O)O1	2356713774	RLIKGFCYNRYDFJ-VWLOTQADSA-N	406.478	5.610	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	5853700	ISXAHMZCROPIAW-DRUCTHHFSA-N	424.713	7.802	30	1	HKEF	
C#CC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	26252003	FWEQWEHMDNEBGX-BANQPHDMSA-N	408.670	8.841	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(SCC(=O)O)cc1	44182068	QWOUWUHDXXCUMR-UHFFFAOYSA-N	407.664	7.757	30	1	HKEF	
CCCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1	44264999	GOJJCRILHCDOAP-UHFFFAOYSA-N	408.567	5.945	30	1	HKEF	
CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ncccc1C(F)(F)F	103276084	MCMBISZVCGNJNN-DIBXZPPDSA-N	420.818	5.732	30	1	HKEF	
C=C(C)[C@@H](CC=C(C)C)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	238764718	PJZZEKPPHYYODO-VFNWGFHPSA-N	410.466	5.232	30	1	HKEF	
N#Cc1ccccc1SCc1nc2cc(Br)c(Br)cc2[nH]1	586965474	YJUJVBDOXJNFQI-UHFFFAOYSA-N	423.133	5.252	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CC=C	587804349	YUEONIMCAXUIEM-JLCFBVMHSA-N	416.334	5.505	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cccc3c2oc2ccccc23)cc1	587906873	XBTABQKGXQEAHM-UHFFFAOYSA-N	408.884	7.315	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C3=CCC4(CC3)OCCO4)c2c1	587907387	LEAPAMZHROVEQS-UHFFFAOYSA-N	419.908	5.540	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccncc3)cc(C(=O)O)c2c1	587909150	RBLJBNNONCICTA-UHFFFAOYSA-N	414.848	5.057	30	1	HKEF	
COc1cc2c(cc1OC)C[C@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963187006	HFHMRDPYRRMMDN-LEAFIULHSA-N	424.544	5.211	30	1	HKEF	
COc1ccc(Br)cc1/C=N/c1nnc(-c2ccc(Cl)cc2)s1	1857568220	ACHOIRRLOVHFDR-DJKKODMXSA-N	408.708	5.380	30	1	HKEF	
COc1cccc(C2=C(c3cccc(OC)c3)c3cc(-c4ccccc4)ccc3C2=O)c1	1857651165	DTBXHXPFYQEXDL-UHFFFAOYSA-N	418.492	6.526	30	1	HKEF	
CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356406023	KLUQJMMSZCPRPX-XOYCVMEZSA-N	414.630	5.747	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@H]4[C@H]3CC[C@H]12)C(C)C	2356548812	GGBLTSFYLCGVAG-KLXALNIGSA-N	400.647	6.424	30	1	HKEF	
Cc1cc(C)cc(C#C[C@H]2C=C[C@H](Oc3ccc(C4CCCC4)cc3)[C@H](CO)O2)c1	7992577	WSIDFNOVPKYHDY-URORMMCBSA-N	402.534	5.076	30	1	HKEF	
COc1ccc(CO[C@@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1	28358665	YVYMSCJCDNSKOU-MHZLTWQESA-N	423.516	5.582	30	1	HKEF	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCCC)nn1	43589897	MAEAPZPXHMOFSV-USHOHVJGSA-N	407.643	5.772	30	1	HKEF	
C/C(=N\OCCN(C)C)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1	72109174	CRYXORBENVPPOG-JFLMPSFJSA-N	422.916	5.680	30	1	HKEF	
CCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)O)O2	96272107	XCHAEIXVWCULFP-RUZDIDTESA-N	404.591	6.690	30	1	HKEF	
CCCCCC1(CCCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O	100768909	QJYNAILBFYXZIH-UHFFFAOYSA-N	406.563	5.791	30	1	HKEF	
O=C(O)c1csc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1	139877876	VQBHQKNPDJBYMG-BUVRLJJBSA-N	420.519	5.271	30	1	HKEF	
C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	255223850	KRYJYWWCGAVDMO-ZCMGFVHBSA-N	408.670	7.929	30	1	HKEF	
CCCOc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1Br	586964320	AEOQVEUUFQTCPG-UHFFFAOYSA-N	402.317	5.278	30	1	HKEF	
N#Cc1cc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2cc1C(F)(F)F	587162829	JZEUOOIZSQHEGC-UHFFFAOYSA-N	409.342	5.490	30	1	HKEF	
CCCCCCCCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445849	OYCXLUDTLNNKOY-KCWPFWIISA-N	406.566	6.869	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccccc1C)N2C	653742690	RQOKFPUUYQITDH-XMMPIXPASA-N	409.574	5.634	30	1	HKEF	
CCCCCCCC[C@]1(CC)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963178446	LAOMPNKALSNDDV-UZLBHIALSA-N	419.915	6.314	30	1	HKEF	
Fc1ccccc1NC1=Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1	1857572407	JCBDHIZKJZKITF-IBGZPJMESA-N	407.798	5.353	30	1	HKEF	
CC1=C[C@H](CN(C)CCC#N)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1	2356301862	HAWDZLHCVPPKLE-QKNQBKEWSA-N	410.537	5.118	30	1	HKEF	
CCCCCCCCCCC[C@H](O)C[C@H](O)C=CCCCCCCCC(=O)OC	2356444113	KRZGFAXNBVEHQE-BJKOFHAPSA-N	412.655	6.479	30	1	HKEF	
CCCCCCCC[C@@H](C=Cc1ccccc1)CCCC(=CC(=O)O)CNC(=N)N	2356766223	QSOBAZKJFHGXJX-JOCHJYFZSA-N	413.606	5.731	30	1	HKEF	
CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@]21C	2356845094	OBGLEPCIGIZISG-GRUKELDISA-N	414.630	5.411	30	1	HKEF	
CCCCCCC=CCCCCC[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	2356852771	QTGKGDHYIXMOSD-PKTZIBPZSA-N	417.590	5.027	30	1	HKEF	
CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1	13581342	ZDIDWNMWMFIASD-UHFFFAOYSA-N	411.486	7.305	30	1	HKEF	
CCCCCCCCCCCCn1nnc([C@H](C(=O)NC2CC2)c2ccccc2)n1	36331112	URSMRQBFOIJSLC-JOCHJYFZSA-N	411.594	5.005	30	1	HKEF	
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OC(c1ccccc1)c1ccccc1	40393005	PCIHOKWKHOCPFU-RUZDIDTESA-N	420.530	5.386	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	169366072	GMRQFYUYWCNGIN-RQJOKDJVSA-N	416.646	5.705	30	1	HKEF	
C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C(O)=C(\CCOC(C)=O)COC(C)=O	169368860	GHEZUFGKDWCGSM-RAOGBMLGSA-N	406.563	5.504	30	1	HKEF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	586982452	YPZXWNOCBODOBW-UHFFFAOYSA-N	409.287	5.161	30	1	HKEF	
CCCCC1CCC([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587730008	FBVFZMYTXMRFNN-BFEXKZBDSA-N	421.398	6.228	30	1	HKEF	
Cc1[nH]c2ccccc2c1[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21	587801235	DYIFPRURDWRCKW-GTJPDFRWSA-N	412.306	5.069	30	1	HKEF	
CCCCCCCCCC/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587820773	QXTHSRNAXZFJQJ-AYSBOYAFSA-N	410.415	7.251	30	1	HKEF	
CCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587821176	SVIAWQVFQCLAJQ-FXAWDEMLSA-N	412.431	7.475	30	1	HKEF	
CC#CCCCCCCCc1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1	587956657	JMNQWQCTEWTTIW-UHFFFAOYSA-N	404.510	6.048	30	1	HKEF	
CCCCCC=CCCCCCCCCCCCCC(=O)C1=C(O)CCCC1=O	2356340401	NXSMHVSTKKTDFH-UHFFFAOYSA-N	404.635	7.938	30	1	HKEF	
CC(C)CC[C@@]1(O)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C	2356514344	DPIBIFVQNOPWRB-MILJZTRFSA-N	412.614	5.680	30	1	HKEF	
CC(C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)CCCO	2356589344	FTNZYJHYERPLRL-DOEKTCAHSA-N	412.614	5.975	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)=CC)(C(=O)OC)CCC[C@]4(C)[C@@H]2CC[C@H]1C3	2356653273	HXFYEHBYHKANLS-SBBSDALUSA-N	414.586	5.618	30	1	HKEF	
CC(C)=CCCC(C)=CC[C@@]12O[C@]1(CC=C(C)C)C(=O)c1c(cc(O)c(C)c1O)C2=O	2356656357	SPBCICJVKKIBOS-IZZNHLLZSA-N	424.537	5.732	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC(=O)[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)CC[C@@]3(C)CC[C@]12C	2356735253	JCKBQNVNIHVDDV-PETDWFBZSA-N	422.609	6.502	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C	5358734	JZFNKAMRJSGWIF-GVQMKMSJSA-N	411.674	7.134	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C	13550752	LVVYGYJJXOCTTM-PJXANJJVSA-N	424.713	8.543	30	1	HKEF	
C=C(C)[C@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O	14697257	MXGMZMKTWCNKRS-OPAMFIHVSA-N	406.478	5.087	30	1	HKEF	biogenic,in-vitro
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	27419311	JIWWLRVXSNPYSO-DQPWZVEVSA-N	406.566	5.194	30	1	HKEF	
Cc1ccc2c(Cc3nn4c(C#N)c(-c5ccc(Cl)cc5)nc4s3)coc2c1	40412706	XGZMUTBTWNBWMV-UHFFFAOYSA-N	404.882	5.628	30	1	HKEF	
C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C6CC6)cc5C[C@]4(C)[C@H]3CC[C@@]21C	40709799	JIWWLRVXSNPYSO-VQUVYUSASA-N	406.566	5.194	30	1	HKEF	
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(O)c3)ccc21	96258412	JCMUIWTYVPXEBS-UHFFFAOYSA-N	406.614	7.216	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC[C@@H](CC)C(C)C	100783735	RMDJVOZETBHEAR-RRJRNIDCSA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
CCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	101257598	DXPFPAOVLUSNDZ-LTJWCOQCSA-N	402.575	5.118	30	1	HKEF	
C=C[C@@](O)(C(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137573253	VJZMDHUFPFDPDV-PARNHCQXSA-N	400.647	6.136	30	1	HKEF	
C=C(CCC(=O)C1=CC[C@@H]2C3=CC[C@@H]4[C@H]5OC[C@@]4(CC[C@@H]5O)[C@H]3CC[C@]12C)C(C)C	255235011	MLFJWRICYTXXER-QOCJMYGASA-N	410.598	5.397	30	1	HKEF	
N#CC1(c2ccccc2)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587572143	OAWYXVVFCATHJU-OIEGUCRUSA-N	411.457	5.128	30	1	HKEF	
Fc1cccc2c1[C@@](c1ccc(C(F)(F)F)cc1)(C(F)(F)F)N1CCC[C@@H]1C2	963115942	WLUAUXFSHMFWMD-QAPCUYQASA-N	403.341	5.671	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356316944	FADCOUQPHXGWQS-MQTJKGEESA-N	416.646	5.683	30	1	HKEF	
C=C1[C@H]2CCC3=C4CC[C@@H]([C@@H](C)CC[C@@H](CC)C(=C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC[C@H]1O	2356399165	OTYCHMHECAQJQN-VGZKZLLDSA-N	424.713	8.255	30	1	HKEF	
C=CCC(C)=CC=CC=C(C)C=CC=C(C)[C@H](O)C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O	2356559519	JPXAXNVNJAVGLE-FKCDAAJZSA-N	412.614	5.733	30	1	HKEF	
CCCCCC1(OC(=O)[C@@]23O[C@@]2(CC=C(C)C)C(=O)c2ccccc2C3=O)CCCC1	2356668596	VEYGIBPWFPPESO-IZZNHLLZSA-N	424.537	5.366	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C	28646969	AIPIOTMFPXYEQS-ZQQHNXPESA-N	412.702	7.779	30	1	HKEF	
CCCCCCCCCCCCCCCCn1c2c(c(=N)c3ccccc31)CCC2	68589144	GMULZZCUICEJKQ-UHFFFAOYSA-N	408.674	8.091	30	1	HKEF	biogenic
O=C1Oc2ccc(-c3ccccc3)cc2C(=O)/C1=N/Nc1c(Cl)cccc1Cl	72177829	OVDYKCDVPJZLNC-PLRJNAJWSA-N	411.244	5.230	30	1	HKEF	
C[C@]12CC[C@@H](O)C[C@@H]1C[C@H](OCc1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1	84603625	CDBFPAYYTGGOCC-HPBYYPRXSA-N	410.598	5.354	30	1	HKEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCc1ccc(F)cc1	200831154	WSEGBZXPUBHYQW-UHFFFAOYSA-N	412.420	5.432	30	1	HKEF	
CCCCCCCCCCC[N+](C)(C)CCO[P@](=O)(O)OCCCCCC	299856390	BSUNJUGGEQYAIP-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
C=CCc1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12	587028429	YDHCHQZEAUJYMM-GIVPXCGWSA-N	405.567	5.428	30	1	HKEF	
COc1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1F	587112751	YUBUMTZRZLDJLN-UHFFFAOYSA-N	406.301	5.533	30	1	HKEF	
COc1cc(-c2cc(-c3cc4ccccc4o3)nc(OC)c2C#N)cc(OC)c1OC	653711369	GOPRVTORVHPARP-UHFFFAOYSA-N	416.433	5.068	30	1	HKEF	
N#Cc1cc(Cl)c([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(Cl)c1	962704484	LAOMQNJDBPHCAG-XCLFUZPHSA-N	407.341	5.457	30	1	HKEF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCn3ccnc3)cc1OC2(C)C	1857768737	QKBXWWXISNKLHG-VFLCRGENSA-N	409.530	5.031	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O	2356393102	ACOQUBGHQYPJFN-RLXGTLHVSA-N	413.602	5.659	30	1	HKEF	
CC(C)CC[C@]1(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C	2356583107	JMXOLUGCTHVZRO-FCBIOZOFSA-N	414.630	5.760	30	1	HKEF	
COc1ccc(N=CN2c3ccccc3-n3cccc3[C@@H]2CCc2ccccc2)cc1	263590338	RNFUFDXSSQAGFE-MHZLTWQESA-N	407.517	6.340	30	3	HKEF	
C=CC[C@]1(c2ccccc2)Oc2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21	8019394	RREOHGFKXPRFSI-XMMPIXPASA-N	419.311	6.816	30	1	HKEF	
O=C1C[C@@](CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1	13766458	SXCDIFLDGHLIJH-VWLOTQADSA-N	402.515	6.024	30	1	HKEF	
CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@]3(C)C2=C(O)C1=O	38939526	KCFFKDXTABUTPF-IDISGSTGSA-N	418.533	5.882	30	1	HKEF	biogenic,in-vitro
C#CCCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC	45337171	FNGTVKLEDZVBQG-UHFFFAOYSA-N	413.880	5.747	30	1	HKEF	
CCCCCCCCCCCCN1CCN2CCc3cc(OC)c(OC)cc3[C@@H]2C1	49766546	YRHHBGQHWVTOSX-DEOSSOPVSA-N	416.650	5.840	30	1	HKEF	
N#Cc1ccc(N2N=C(c3ccc(CC(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl	58651263	DCPHUVOAQCPZFB-JOCHJYFZSA-N	407.901	5.012	30	1	HKEF	
CCCCCCCCC[C@@H]1C[C@@H](CCc2ccc(O)c(OC)c2)O[C@@](C)(OC)O1	70455556	WWPGGLGQAKDKQO-LGVFNWMJSA-N	408.579	5.968	30	1	HKEF	biogenic,in-vitro
CCCCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169322437	RKAMGZGOYLPRMT-WPCIKYBXSA-N	413.602	5.833	30	1	HKEF	
C=CCOc1cc(Cl)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587507712	RVYGCYBJMTYZDN-NRFANRHFSA-N	412.913	5.889	30	1	HKEF	
C[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550915	ZIJVWANJNHDIRZ-DHJUGAMNSA-N	405.837	5.073	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(OC)c(Cc3ccccc3)cc2c1	587909525	YMPPBYMLXATMMV-UHFFFAOYSA-N	413.904	5.896	30	1	HKEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)cc(F)c2[nH]1	587962577	GHPXSJKMMJXRJT-HHZLVXLISA-N	424.604	6.947	30	1	HKEF	
C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C	1772603396	QRHCYCFNSHGKIN-MIWRRTBQSA-N	416.653	7.005	30	1	HKEF	
CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356415412	KQLIEAJMXAYVAV-DZRZADDHSA-N	408.670	7.785	30	1	HKEF	
C=C1C[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C[C@]1(C)O	2356432675	IYRRXBQAMIZAAC-OXWPCNQVSA-N	412.658	6.280	30	1	HKEF	
C=C(C)[C@@](C)(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356649669	UODUGODPKOETER-PTJDANHRSA-N	424.713	8.111	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356742947	NEYDVBKPEQZSBX-WGVHQUKRSA-N	412.702	7.779	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(O)c(-c2cccnc2O)cc1O	2356840166	MOFKMHCZSXGRKR-NLHSHUSYSA-N	407.554	6.207	30	1	HKEF	
N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OCc3ccc(F)cc3)c2c1	13859713	KJPJDDWSMBGNKY-UHFFFAOYSA-N	418.471	6.863	30	1	HKEF	
C=C[C@@]1(C)C[C@]23C[C@@H]([C@@H](OC(=O)c4ccccc4)c4ccnc5ccccc45)N2CC[C@@H]13	15221888	AUSOAUVQJQLTDO-OQWKOXFXSA-N	424.544	5.562	30	1	HKEF	
COc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc2ccccc2c1	72102387	NBOFPCVJSAPJNM-UHFFFAOYSA-N	413.477	5.270	30	1	HKEF	
COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)Nc1ccc(C(C)C)cc1	72183959	JOLFJBDYHOWUFG-UHFFFAOYSA-N	405.498	5.871	30	1	HKEF	
CCS/C(=N\C12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)Cc1ccccc1	82052482	FZFXDHAQMPXLBL-SGEDCAFJSA-N	418.650	6.767	30	1	HKEF	
C[C@@H]1CCC/C(=N\Nc2nc(-c3ccc(I)cc3)cs2)C1	84653550	OLBVGEFYTXRQFQ-NUSFMGPTSA-N	411.312	5.393	30	1	HKEF	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)c(F)c1	95575907	CZJUHNPTCCJLFX-HSZRJFAPSA-N	419.496	5.270	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCCC(C)(C)O	169317022	ZCGWOTAFUJBZFG-JMMKEDKOSA-N	414.674	7.124	30	1	HKEF	
C[C@@]12CCC(=O)C=C1C=C(CCc1ccc(N)cc1)[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	261124474	KASRJGUVAWHBSO-WQWGDOPQSA-N	403.566	5.449	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(Cl)cc(Br)c2[nH]1	587228154	JSDPSMPRYIFQIM-UHFFFAOYSA-N	414.775	5.388	30	1	HKEF	
Cc1ccc([C@]2(CCCC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587731643	IWFBVXUCLSUQCE-VFNWGFHPSA-N	401.323	5.368	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(C#N)cn3)cc2)N1	587770958	LCNVBAWOKWFLHH-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc3ccccc3s2)N1	587855578	GSHTUCNKFKWKCK-MPBGBICISA-N	415.331	5.494	30	1	HKEF	
CCCCCCCCCCCC=CCC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(C)=O	2356787552	BMECFWYLJPTHGG-IZZNHLLZSA-N	417.634	6.058	30	1	HKEF	
C[C@H]1C(=O)C2=C(OC(c3ccccc3SCc3ccccc3)=CC2)c2ncoc21	2356791751	IXQSBSAUSXEPRR-HNNXBMFYSA-N	401.487	5.826	30	1	HKEF	
CCCCCCCCCCCCCCCCCCO[C@]1(C)NC(=O)C(C(C)=O)=C1C	14299913	YAWREYCLOBDCKC-SANMLTNESA-N	421.666	7.016	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(CCC(=O)OCC)cc1	43598810	KAWCMCNREHZCRY-UHFFFAOYSA-N	417.678	8.076	30	1	HKEF	
CCCCCCCCCCCCC/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O	49763262	SPLMSNSSRCNMHG-MXTHXHGZSA-N	424.622	5.881	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccco1	73278537	BBEWBOIVJHTZNV-OWEBLILHSA-N	410.554	5.013	30	1	HKEF	
CCN(CC)c1ccc(C#N)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12	95577383	YJUKMZOXZHNYIB-UHFFFAOYSA-N	419.525	5.092	30	1	HKEF	
CC(C)CCCc1ccc2c(c1)C(=O)C(Br)=C(Br)C2=O	96914033	ACQWRQBUILGGSF-UHFFFAOYSA-N	400.110	5.046	30	1	HKEF	
CO/N=C(\c1ccc(Cl)cc1)c1ccccc1COc1ccc(C(F)(F)F)cc1	103273001	CTBSQHVZSMEJMH-SZXQPVLSSA-N	419.830	6.337	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1	104085645	XQNPDYAKPCRPNE-NGTJZXBUSA-N	409.507	5.219	30	1	HKEF	
C=C1CC[C@H](O)[C@H](O)/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	169301111	XJPACCVLRWWBGH-DMOQTQHESA-N	416.646	5.705	30	1	HKEF	
CCn1cc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c2ccccc21	473168854	LQPYOXCNBLWCIK-WYMPLXKRSA-N	414.490	5.337	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CC=C	587802729	UKSYAPZJGFIOKS-FPTDNZKUSA-N	416.334	5.505	30	1	HKEF	
COc1ccc(C(C)(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878509	IFKPZDSIVNJLKT-UHFFFAOYSA-N	404.337	5.010	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1csc(/C=C/C(=O)c2ccc(Cl)cc2)c1	587919311	YWVQKLALMGLYSJ-MDZDMXLPSA-N	413.325	6.359	30	1	HKEF	
CCCCCCCOc1cccc([C@H]2c3ccsc3CCN2Cc2cccn2C)c1	962376314	VRYYSRAYAYHMCS-SANMLTNESA-N	422.638	6.584	30	1	HKEF	
COc1cccc([C@]2(CCCCCC#N)NCCc3c(Cl)cc(Cl)cc32)c1	963112408	PIQZPOQSRABEHB-QFIPXVFZSA-N	403.353	5.865	30	1	HKEF	
COc1ccc(Cl)c2c1CCN[C@]2(CCCCCCC#N)c1ccc(Cl)cc1	963269263	HINJJEPOBPVSKQ-HSZRJFAPSA-N	417.380	6.255	30	1	HKEF	
CCCCCC=CC[C@@]1(COC(C)=O)C=CC(=O)C1=CC=CCCCC(=O)OC	2356335845	FFJWZZQBWBDIJB-DEOSSOPVSA-N	402.531	5.027	30	1	HKEF	
CC(=CCC1=CC(=O)C(C)=C(C)C1=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	2356427413	ZPVFWTSVFVOTQH-VXKWHMMOSA-N	414.674	8.177	30	1	HKEF	
CC[C@H](C#C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C	2356462732	CERBNCOOEAIBFQ-ZILCQOKWSA-N	410.686	7.248	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C(=Cc4ccccc4)C[C@H]32)C1	2356745294	PYLBSMLISGOFKG-KLPWJXDZSA-N	418.577	6.144	30	1	HKEF	
C=CCC[C@H](COCCCCCCCCCCCCCCCCCC)NC(C)=O	36144451	PMYNSBPXTCEFES-AREMUKBSSA-N	409.699	7.735	30	1	HKEF	
C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCCC1)CC2	36479716	XJMQZFPGUYCTGW-UHFFFAOYSA-N	419.613	5.390	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C	73240387	YWJXTOPTOSAWCV-UHFFFAOYSA-N	419.650	7.323	30	1	HKEF	
CCCCCCn1cc(COc2ccc(C(=O)/C=C/c3ccccc3)c(O)c2)nn1	84687158	ROOSZYYOEJWRPO-SDNWHVSQSA-N	405.498	5.039	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@]23C[C@H]3C[C@]23C[C@]24C[C@H](CO)C[C@@H]2C[C@@]24CC[C@@]13C	95485880	NVHVRPXPHFEYKX-ONGKOODESA-N	416.561	5.189	30	1	HKEF	biogenic,in-vitro
COc1ccc(/N=C\c2cn(-c3ccc(Cl)cc3)nc2-c2ccc(C)cc2)cc1	96907240	ZMRQGRAJSWMBFA-YSMPRRRNSA-N	401.897	6.260	30	1	HKEF	
C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	169302092	JVQNVPQGUYDNCV-QLDCVZNGSA-N	412.562	6.176	30	1	HKEF	
C=CC(C)(C)c1c(O)cc(O)c2cc(-c3cc(O)cc(OC)c3CC=C(C)C)oc12	238759577	YTAFCGJVBXRRGV-UHFFFAOYSA-N	408.494	6.198	30	1	HKEF	
O=C1N/C(=N/c2csc(-c3ccc(Cl)cc3)c2)S/C1=C\c1ccc(F)cc1	299856183	CHTPLRYHIWPAKM-NVMNQCDNSA-N	414.914	6.099	30	1	HKEF	
C[C@]1(c2ccc(C#N)cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325902	HMEFSVQBJMREIJ-FYYLOGMGSA-N	407.828	5.331	30	1	HKEF	
C=CCc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587359835	ZYVSDBQCQYAHLL-UKILVPOCSA-N	404.437	5.240	30	1	HKEF	
N#Cc1cc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2cc1C(F)(F)F	587503744	CPHDOPVFARGSGS-NRFANRHFSA-N	410.395	5.644	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587845674	RUTDYLMNQBTLEX-KHQJXUJBSA-N	400.401	5.462	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1ccc(C#N)cc1	1772579408	RLVQRALXQYXHAK-HVPUSVJISA-N	404.598	7.022	30	1	HKEF	
CN(/N=C/c1ccccc1C(=O)O)c1nc(-c2cc(Cl)ccc2Cl)cs1	1772597143	MYFDDBUNEGCEAY-ZVBGSRNCSA-N	406.294	5.285	30	1	HKEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2CC[C@@](C)(O)[C@@H]2C1	2356354451	JSKOKCDHVRVIBY-USQQLNRJSA-N	421.625	6.155	30	1	HKEF	
C[C@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356572079	OIROZVSBVQAEPT-AVDAGFSXSA-N	410.598	5.888	30	1	HKEF	
Cc1ccccc1-c1cc([C@H](OCc2ccccc2C#N)c2cncn2C)ccc1C#N	28353917	CFDRBHSLOFXPDE-MHZLTWQESA-N	418.500	5.445	30	1	HKEF	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2SCCc1ccccc1	253682427	IFVPIDGDWGJNFB-YMGXCZPISA-N	420.618	5.818	30	1	HKEF	
COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Cl	587090281	PJDWNADXAKHWSJ-UHFFFAOYSA-N	400.628	5.150	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2ccc(Sc3ccccc3)cc2[nH]1	587228590	TYAVZBTYXOMXQQ-UHFFFAOYSA-N	409.599	6.123	30	1	HKEF	
Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C)n1-c1ccc(OC(F)F)cc1	587637988	SCOHLVNITSFVCX-UHFFFAOYSA-N	421.403	5.414	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587844713	OSQXMNLTQVKZLE-YHTXOTLWSA-N	400.401	5.462	30	1	HKEF	
COc1cccc(/C=C2\CCC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl	653740642	KAADRHVFDXKCJK-UNZYHPAISA-N	403.305	6.231	30	1	HKEF	
N#Cc1ccccc1[C@]1(c2cccnc2Cl)c2ccc(F)cc2C[C@H]2CCCN21	963116873	XXNHFRHSVJSNOQ-NTKDMRAZSA-N	403.888	5.058	30	1	HKEF	
CCNCCNc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)c2nc3ccccc3n12	1772613518	YEXQMIJZWWVQTI-UHFFFAOYSA-N	423.442	5.066	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C(O)=C4C=CC[C@](C)(CC[C@]21C)[C@@]34O	2356325650	PZBNMAFUFCEVHI-NWBREUSDSA-N	424.625	6.316	30	1	HKEF	
CC=C(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1OC)C=CC(C)(C)O2	2356425672	IGOQXOXLHZFPHW-UHFFFAOYSA-N	416.473	5.802	30	1	HKEF	
C=C1CC[C@]2(C)[C@H](C)CCC[C@]2(C)[C@@H]1CCC(C)=CCN1CN(C)c2ncnc(N)c21	2356759898	IGASNOHRARMJJN-FJIJVGMHSA-N	423.649	5.798	30	1	HKEF	
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(Cl)cc1	29489761	XUWSZDCODJXLQP-KRWDZBQOSA-N	402.976	5.262	30	1	HKEF	
Cc1nc(-c2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1	38334633	OWPKDIYLFYNLSD-FOCLMDBBSA-N	423.516	5.287	30	1	HKEF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]12C	95913421	HKMNNTWBKGKUAB-RIZPISEISA-N	410.730	9.674	30	1	HKEF	biogenic,in-vitro
C=C(C[C@H](O)CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3/C[C@@H](O)CC[C@H]3C)CCC[C@@]21C	238769840	HEPWAFXYDHPNFE-BIBNRGMNSA-N	416.646	5.705	30	1	HKEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H]5C=C(O)C(=O)C5)CC[C@]4(C)C3=CC[C@@H]12	255275855	WICFSLQGORBGEU-MXSXDOAASA-N	412.614	5.983	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C	257527258	QXDHYSHOINNEAZ-XZRQPMKPSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12	473121528	PSKMOOKNGJDWOM-UHFFFAOYSA-N	405.966	7.102	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	587228295	NGRIVNBZLUCQMA-UHFFFAOYSA-N	403.876	5.644	30	1	HKEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)([C@H](C#N)c1ccccc1C)O2	587388023	ZAWFBEPRRYLDOY-YIXXDRMTSA-N	410.517	5.530	30	1	HKEF	
CC(C)CSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587896518	KXLFLJXXGMPBLB-UHFFFAOYSA-N	406.378	5.452	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O	2356429670	DKQZQDPIMDUDSP-VGUGPMPGSA-N	408.626	6.574	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](O)CCCC(C)(C)O	2356579037	OWABKLJLXHICIK-VIMOMQNVSA-N	402.619	5.459	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(O)cc(-c2cccnc2O)c1O	2356803801	XLBJKJYFRHUHQH-AACVKEQHSA-N	407.554	6.207	30	1	HKEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1	2356837890	LOCUPXOKLJKSNB-HFMPRLQTSA-N	424.544	5.525	30	1	HKEF	
FC(F)(F)c1ccc(-c2n[nH]cc2/C=N/Nc2ccnc3cc(Cl)ccc23)cc1	29134711	HVASBROHJZFLKC-NSKAYECMSA-N	415.806	5.743	30	1	HKEF	
CCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCC	43260194	DUILYFDKEZKYJF-JOCHJYFZSA-N	414.651	5.649	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(C)(C)C(=O)O)cc1	43598966	ZXAFFDOWSHOYJZ-UHFFFAOYSA-N	403.651	7.942	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O	59206661	CTMMTALUGHTGDP-WCWDXBQESA-N	406.739	10.124	30	1	HKEF	in-vitro
CCCCCCCCCCCCCCCCCC(=O)[C@@H](CC(=O)O)C[N+](C)(C)C	64548593	YNGUKBYFKDFGFD-QHCPKHFHSA-O	412.679	6.614	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4Cc5sc(CC#N)nc5[C@@]4(C)CC[C@@H]32)C1	73196060	WMYGHATXVRUUKV-FGMMUFFFSA-N	412.599	5.197	30	1	HKEF	
CCCCCCCCCCCCCCCCS(=O)(=O)N1CCC[N+](C)(C)CC1	95594795	NTOZJHJDVJZCAP-UHFFFAOYSA-N	417.724	5.580	30	1	HKEF	
C/N=C(/N=c1\snc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1	103181476	FKFYVSISXYWMCG-SXTKCNFBSA-N	404.926	5.232	30	1	HKEF	
N#Cc1cccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1	142968492	NWLYOLSPYDITQW-UHFFFAOYSA-N	420.497	6.766	30	1	HKEF	
C[C@H](C#N)C[C@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21	587726491	JBYDAFKKQJLJTL-MRRFBWAASA-N	405.286	5.055	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(=O)Nc1ccc2[nH]ccc2c1	587916551	MISULYZMUXPEOH-UHFFFAOYSA-N	418.855	5.621	30	1	HKEF	
C=C[C@]1(C)CC2=C(OC(C)=O)C(=C)[C@@]34O[C@@]3(CCCC4(C)C)[C@]2(C)[C@@H](OC(C)=O)C1	685935687	CXMZKQKACNYSNC-OQYVTVKQSA-N	414.542	5.015	30	1	HKEF	biogenic,in-vitro
CC(C)c1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	1857576438	OZBZTBVKSIRNLR-LKUDQCMESA-N	416.308	5.575	30	1	HKEF	
COc1cc2cc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3cc2cc1OC	27417879	WBPDZLHNIXGYON-UHFFFAOYSA-N	407.832	5.813	30	1	HKEF	
CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2	36187753	RPMGDSWCTGGBNZ-FQEVSTJZSA-N	406.998	5.220	30	1	HKEF	
Cc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(C)cc3)S2)cc1	43021887	IRODRFJPWGTNAP-UIOOFZCWSA-N	401.575	7.186	30	1	HKEF	
CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CC(=O)O)c2ccccc12	43649462	HXJCHLZYJWXGPQ-UHFFFAOYSA-N	401.503	5.528	30	1	HKEF	
CCCCCCCCCCCCCCCCCCc1c(O)cc(O)c(C(C)=O)c1O	64475044	CWLUVBDRESEIFL-UHFFFAOYSA-N	420.634	7.810	30	1	HKEF	
O=C(Oc1ccc(Cl)cc1Cl)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574311	HXQVTHWSQXOSRZ-UHFFFAOYSA-N	409.031	5.572	30	1	HKEF	biogenic
N#CCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2	73314965	ZGTOYYQZDLCJFD-FPYGCLRLSA-N	413.517	5.822	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC#N)(c2ccc(Cl)cc2)N1	587697543	GXLHYZNOJKFNSU-BLVKFPJESA-N	407.714	5.323	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1ccc(Br)cc1C(F)(F)F	587913843	KMMHHYLPYBAYGP-UHFFFAOYSA-N	403.625	5.724	30	1	HKEF	
Cn1cc([C@@]2(c3cccc(Cl)c3Cl)NCCc3cccc(Cl)c32)cc1C#N	963390393	IXSHWNGRDXXOMC-NRFANRHFSA-N	416.739	5.295	30	1	HKEF	
COc1ccc(-c2ccc(Sc3ccccc3[C@H]3CCC(=O)N(O)C3=O)cc2)cc1	1857646300	MYWFFXDRJYVELL-OAQYLSRUSA-N	419.502	5.135	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC=C2[C@]1(C)CC[C@@]13O[C@]21C(=O)C[C@H]1C[C@@H](O)CC[C@@]13C	2356805858	ZYNABBZEOWILAN-CMRNTNEKSA-N	414.630	5.843	30	1	HKEF	
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C=C5CC[C@]43C)[C@@H]2C1	13558252	QTPMOLSZEQJLIF-IXNGEBPUSA-N	422.609	6.502	30	1	HKEF	
N#Cc1ccc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1	27527285	VXGPTRVARWWDQI-IZLXSDGUSA-N	408.545	5.370	30	1	HKEF	
N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Cl)cc2)c2c1CCCCC2	28126450	ZFXRWFXHBANMGZ-UHFFFAOYSA-N	412.964	6.710	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(F)c(F)c3)c2O)O1	95587656	BLKPGJLDSOQYTH-HJKZNEBBSA-N	410.460	6.477	30	1	HKEF	
COc1cc([C@@H]2c3cccc(C#N)c3N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C)ccc1O	96913174	DMALCRZLYQMAAQ-SBQFXOPASA-N	415.449	5.115	30	1	HKEF	
N/C(=N\N=C\c1ccccc1-c1ccccc1)N/N=C/c1ccccc1-c1ccccc1	219126591	ZELPSSMOLYOVOF-CZYCKNNWSA-N	417.516	5.293	30	1	HKEF	
CC#CC#Cc1ccc(C#CCCOC(=O)c2ccc(/N=N\c3ccccc3)cc2)s1	238757658	LSEHKZNXQJIZAR-DQSJHHFOSA-N	422.509	6.137	30	1	HKEF	
CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1	253783334	YPVWFQMZTZDAHH-JYRBRTRFSA-N	403.353	6.188	30	1	HKEF	
N#Cc1cc(Br)c2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2c1	587032380	ITYRDEZOGORGQR-UHFFFAOYSA-N	409.312	5.205	30	1	HKEF	
FC(F)(F)Oc1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626492	VKSSYGCJNVNEDO-UHFFFAOYSA-N	413.239	6.771	30	1	HKEF	
Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)n1Cc1ccccc1Cl	587628219	JHOJPRCESRPRQW-UHFFFAOYSA-N	412.295	6.619	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc(C#N)c3)cc2)N1	587734266	RJWIZZZAEUSPJE-PSLXWICFSA-N	421.313	5.750	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775074	YSTHHLCPHHEASN-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cncnc2[nH]1	587961391	SPQGVGDCATVQDQ-MDZDMXLPSA-N	412.666	8.103	30	1	HKEF	
CC(C)(C)C(=O)C[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963199664	CNWVIQGBAURJJF-OFNKIYASSA-N	414.471	5.572	30	1	HKEF	
C=C(C)/C=C/c1c2c(c(OC)c3c(=O)cc(-c4ccccc4)oc13)C=CC(C)(C)O2	1911579689	IOUWRTOJUXGZMT-VAWYXSNFSA-N	400.474	6.242	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@](C)(O)CCCC(C)(C)O	2356342591	AXQUXCALTGAWTH-OXQAIGFBSA-N	416.646	5.849	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356516281	RMKUNHROPPZENV-JANATHEISA-N	408.626	6.718	30	1	HKEF	
CC1=C[C@H](CN(C)CCC#N)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1	2356735122	XFNSAVPPCRTJAG-YTFSRNRJSA-N	406.574	5.288	30	1	HKEF	
CC(C)C(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356789626	DNMAUZAINTWDMI-ICMQKILFSA-N	412.614	5.523	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](O)CO	2356791725	IXHVQIDZIVXJLS-XMMPIXPASA-N	400.644	6.662	30	1	HKEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1	2356837891	LOCUPXOKLJKSNB-ZFGGDYGUSA-N	424.544	5.525	30	1	HKEF	
O=C1CCCC2=C1[C@H](c1ccc(OCc3ccc(F)cc3)cc1)C1=C(O)CCCC1=N2	6448203	QUHQZAYIYWHEIO-XMMPIXPASA-N	417.480	5.946	30	1	HKEF	
C=C(CCCCCCCC)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1	71330397	KDQZNIHOTYIFRU-DGPALRBDSA-N	406.698	9.908	30	1	HKEF	
N[C@H](c1csc(N/C(O)=N/c2ccccc2Oc2ccccc2)n1)C1CCCCC1	82083671	VMILCAXOLAEZGY-NRFANRHFSA-N	422.554	6.173	30	1	HKEF	
COc1ccc(C(=O)C[n+]2ccn([C@@H](c3ccccc3)c3cc4ccccc4o3)c2)cc1	95588446	GTWVITMRJUZFPK-MHZLTWQESA-N	423.492	5.051	30	1	HKEF	
O=C1C(C2CCC(c3ccc(Cl)cc3)CC2)=C2OC[C@H]3CO[C@]2(O3)c2ccccc21	101723429	ABQBUXPPPFZVDX-XRKAOGDHSA-N	422.908	5.363	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1Br	103542283	BAVYPRPLVPJDSO-VJWQYWRGSA-N	424.294	5.421	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1	103867931	RAAQGUJDMJRBDG-LENUNQQDSA-N	417.505	5.460	30	1	HKEF	
CCCCCCCCCCCCCCCCC/C=C/CC/C=C\CCCC(=O)OC	215527084	OCBRRJSHSGQZCS-JQEKIWFTSA-N	420.722	9.484	30	1	HKEF	
O=C1CCCC2=C1[C@@H]([C@@H]1C(=O)CCc3c1nc1cccc4c1c3CC4)c1ccccc1O2	587217541	XBKYDHZJBODFGT-BDYUSTAISA-N	421.496	5.116	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)(c1ccc(OC)cc1)CC2=O	587469217	LHZRDVMWQQFBAM-SANMLTNESA-N	413.473	5.134	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587527612	YBTKIVBADIGYQZ-XMMPIXPASA-N	418.533	5.964	30	1	HKEF	
C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(C)C	587797803	XDLDCAUAUVDKJX-RCDICMHDSA-N	418.350	5.728	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OCc1cc(C)cc(C)c1	587901283	XXUJFGNTGLLGCK-UHFFFAOYSA-N	404.893	5.757	30	1	HKEF	
C=C(C)C(=CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356423855	DXWLKFLHFUNJDQ-SPTWOZHASA-N	412.702	7.945	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@@H]4[C@H](C)C[C@]5(OC)O[C@H](OC)C(=CC[C@@H]3[C@H]12)[C@@H]45	2356618551	YYCGJHMXNRCONF-XCKASQLMSA-N	414.630	6.349	30	1	HKEF	
O=[N+]([O-])c1cccc(/C=C/C=Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1	263592046	JIOJFZGXTSGBGV-UQYWHXBZSA-N	419.440	6.972	30	3	HKEF	
Cn1cc(C[C@H](CS)NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccccc21	27710343	NZTTUSNFHAONPX-HSZRJFAPSA-N	414.574	5.045	30	1	HKEF	
CCN1CCC(c2cc(C(=O)/C=C/c3ccccc3Cl)c(OC)cc2OC)CC1	29062286	NGJGNNYJNNYYCM-MDZDMXLPSA-N	413.945	5.453	30	1	HKEF	
C=C(COC(C)=O)C[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	29465053	VFVAWZKCEBEVKK-JOCHJYFZSA-N	419.521	5.913	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1cc(C)ccc1C	36349621	XELVCKDILTYQQK-QXMHVHEDSA-N	414.678	8.462	30	1	HKEF	
CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)O)cc1N[C@H]2c1c(F)cccc1Cl	43073137	PPBMLIQCJIYEKS-FQEVSTJZSA-N	414.864	5.399	30	1	HKEF	
CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)CO)[nH]2)cc1C(F)(F)F	103238234	ONZKPYKHKNBTEO-FQEVSTJZSA-N	413.484	5.001	30	1	HKEF	
C[C@]1(C=O)CCC[C@@]2(C)[C@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@H](O)[C@]3(C)CC[C@]12C3	238789671	JSIUMOXFRCJZCE-DXROSKDGSA-N	424.581	5.185	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@]21C)(CC)CC	299807275	MFINEIJGUPALCZ-ZFXZZAOISA-N	408.658	6.111	30	1	HKEF	
C/C(=N/c1ccnc2cc(Cl)ccc12)NCCC1CCN(c2ccncc2)CC1	299863004	OIMBTAXBEADGQQ-UHFFFAOYSA-N	407.949	5.229	30	1	HKEF	
C=CCc1cccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12	587072424	WFXMMYJIVQIFDE-LJQANCHMSA-N	411.933	5.753	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CCNc2ccc(C)cc2)cc1	587904912	CWZKSDXXCVHTMJ-UHFFFAOYSA-N	403.909	5.742	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(CCNC(=O)OCc2ccccc2)cc1	587905870	LGXSIRMNJWKKGZ-UHFFFAOYSA-N	419.908	5.217	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)nc(C)cc2[nH]1	587965889	ZPZJPSYWDGAEML-AYRJBPGDSA-N	421.629	6.511	30	1	HKEF	
O=C(C1=C(O)/C(=C/c2ccc(OCCN3CCCC3)cc2)CCC1)c1ccccc1	653861054	HZXYLDXMKHKPDI-ZBJSNUHESA-N	403.522	5.424	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCC(=O)O)c1cccs1	963188171	AFASTKSQROZOPB-DHLKQENFSA-N	416.546	5.370	30	1	HKEF	
C=C1C=C(C)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C	1772586812	KOLYMIXVPBUCMY-RFYDWFOGSA-N	408.538	5.048	30	1	HKEF	
CCN(CC)CCC[C@@H](C)Nc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n12	1772622615	MBKFLROTBCRMEB-OAHLLOKOSA-N	417.479	5.300	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CCCN1C(=O)CN	1857537582	CKSVPBISVMEATB-DHSLYTQISA-N	408.671	5.990	30	1	HKEF	
CCCCCCCC[C@@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1	2356294822	DZOCJORXGULUCQ-LOSJGSFVSA-N	421.605	6.504	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3)C(C)C	2356432451	AYSIOTAFSDKQCL-UOXKAOSHSA-N	424.669	7.332	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356565777	KULGJNLEWICRST-VJGNBAJNSA-N	406.654	7.849	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C	2356657200	XSZORHZOJFLYHY-FJLIBYETSA-N	412.702	7.801	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356668292	LKDRSTSIYBRIGG-RXWKCRQGSA-N	410.642	6.798	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC	2356680360	FVEKOPZXGWDAEL-JBXUNAHCSA-N	412.699	7.690	30	1	HKEF	
C=C(C)[C@@H]1C[C@@H]2C[C@]23C[C@@]2(C)[C@@H]4C[C@]45C[C@H]4O[C@@H]6CC[C@H]([C@@H]4C6(C)C)[C@@]5(C)C[C@H]2C[C@H]13	2356708491	RNQWQJKFMSEBOO-USLWYYDESA-N	420.681	7.261	30	1	HKEF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCC=O)CC[C@@H]32)C1	2356762317	RCBMGURCMZBTLG-RDUIIINKSA-N	402.619	6.192	30	1	HKEF	
CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1	14971080	GEOZVEILQGZHSF-NGQJTDNESA-N	413.591	5.066	30	1	HKEF	
N#Cc1c(-c2cccc(Cl)c2)c(NCCc2ccccc2)n2c(Cl)cccc12	36185179	XXBWZBYLHOTYSY-UHFFFAOYSA-N	406.316	6.439	30	1	HKEF	
CCCCCCCCCCCCCCCCCC[P@](=O)(O)CCc1ccccc1	43226490	FHIVBAGIMHKAOW-UHFFFAOYSA-N	422.634	8.761	30	1	HKEF	
CCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	49694819	YKPVRVPJOPVIOG-UHFFFAOYSA-N	414.542	5.978	30	1	HKEF	
CCC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1	66101609	WLJJJNYLNWNUFT-LHLOQNFPSA-N	422.481	5.143	30	1	HKEF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(C)cc2)cc1	71341952	WKLJUFKLFUXDHD-FOBPUUMESA-N	414.501	6.087	30	1	HKEF	
CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	96029933	YIKKMWSQVKJCOP-KJRBYDAESA-N	400.647	6.568	30	1	HKEF	
C=C(C(C)C)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118924002	IVHZYYGBCBDXDY-DSBBWIEISA-N	412.702	7.801	30	1	HKEF	
CC(C)=C[C@@H]1C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC2=C(O)C(=O)C1=C(O)C2=O	238780791	KKLNZLFIECUADF-OGLCFNMDSA-N	410.554	6.538	30	1	HKEF	
N[C@]1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C[C@H]1c1ccccc1F	587154792	HCJBDMPDVKLNJA-MEDUHNTESA-N	403.301	5.081	30	1	HKEF	
CC1(C)CC(=O)/C(=C/Nc2ccccc2)[C@@]2(C1)NCCc1cc(-c3ccccc3)ccc12	962669277	PQXVLOXQWQNKIQ-AYTQJLEDSA-N	422.572	6.080	30	1	HKEF	
CCCCCCCN1C(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4cc(Cl)ccc43)[C@H]2C1=O	1857613846	GFRHFFLFCWZVNO-CWBXHPNXSA-N	407.941	5.502	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356786432	ARJDLUBVKZUQAV-FQKVTASJSA-N	422.653	6.942	30	1	HKEF	
C[C@@H]1C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)C[C@H]1C	2356800189	PUFLTJAOMGFPSC-QYRYJPRKSA-N	424.625	6.134	30	1	HKEF	
C=C1CC/C=C(\C)CC[C@@H]2C([C@@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	15199876	TVJNNVZCBNICJU-LJBKCOLSSA-N	402.531	5.387	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O	38791585	NEPGKWAOGVSEMP-ZPURXJTESA-N	402.619	5.315	30	1	HKEF	
CCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O	49762057	GUIPYJAPFYXOTN-UHFFFAOYSA-N	409.574	5.160	30	1	HKEF	
C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C	85918065	ZYOCVAPRXVCQQR-ZEBJMJBQSA-N	424.713	8.233	30	1	HKEF	in-man
N#Cc1c(-c2ccc3c(ccn3C3CCOCC3)c2)ccn2c(CC(F)(F)F)cnc12	95580485	SUUOKLVCMLONGL-UHFFFAOYSA-N	424.426	5.284	30	1	HKEF	
O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O	95596630	BEVZTTHCKAIJNU-UHFFFAOYSA-N	422.358	5.922	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(CO)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	101802422	COFOYMWNXADSQE-COWNQDMFSA-N	416.646	5.706	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@H](C)C[C@H]4[C@@]3(C)CC[C@@]21C	138084580	WSTYNZDAOAEEKG-JICSLKBBSA-N	420.593	6.422	30	1	HKEF	
C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\N=C\C=C\c1ccco1	221680292	HCEZKEWULVXXEA-ALZOZDESSA-N	414.328	5.358	30	1	HKEF	
C=C(C)[C@@H]1C(=O)C(C(=C)[C@H]2CC(=O)C(C)=C[C@H]2OC(C)=O)=C[C@H]2C(C)(C)CCC[C@]12C	238788103	KHKGQACBGZFUMV-WBYCZGBQSA-N	424.581	5.544	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587772472	NZEKMFMZPHLHTQ-MCMMXHMISA-N	422.301	5.145	30	1	HKEF	
COc1ccc(CNc2cccc(C#Cc3cc(Cl)ccc3OC)c2[N+](=O)[O-])cc1	587901100	XWRJXLHTTCDOCJ-UHFFFAOYSA-N	422.868	5.277	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(OCCCC)c(Br)cc2[nH]1	587956959	NMNPTLAZUGVTRZ-UHFFFAOYSA-N	405.380	6.411	30	1	HKEF	
CCCCNC(=S)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1	1857569385	BMLDGKUFRPCJEK-DFEHQXHXSA-N	418.606	5.330	30	1	HKEF	
CC[C@H](C)CNC1=CC(=O)C(O)=C(C[C@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]32)C1=O	2356413726	JCVDOCLIEFORNI-NHRRQYIRSA-N	413.602	5.659	30	1	HKEF	
C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1	2356475931	VXRPJKGIDFYDRR-OUORQDJXSA-N	412.658	6.666	30	1	HKEF	
C=C[C@](C)(C=C[C@H](C)CCC=C(C)CCC=C(C)C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C	2356691986	DSWRUSAKEUNSOS-BTURHGITSA-N	424.757	10.253	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	5758788	HQJPDAPYXZGRSF-RMXJHBPESA-N	400.647	6.520	30	1	HKEF	
COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)NCCc2ccc(Cl)cc2)c1	27710469	XIPNKYZIHAAWDK-HXUWFJFHSA-N	403.953	5.512	30	1	HKEF	
CN(C)CC[C@H](CNC(=O)Nc1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1	28115803	DALYLBALVYMXHB-XMMPIXPASA-N	412.537	5.082	30	1	HKEF	
CC(C)c1cccc(COc2cccc(/C(O)=N/S(=O)(=O)c3cccs3)c2)c1	45253056	CEZOLHZJYFTCEP-UHFFFAOYSA-N	415.536	5.144	30	1	HKEF	
Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c(C)c1	49089569	CRTPVZQHPVGBKG-YXKLRJOASA-N	400.931	5.548	30	1	HKEF	
CCNC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	299857386	CSOZKSUGZTXMKP-DEOSSOPVSA-N	414.549	5.094	30	1	HKEF	
C/C(=N\N=C1\S[C@@H](C(C)C)C(=O)N1c1ccccc1)c1ccc(Cl)c(Cl)c1	473147766	FZRXOMIPLLZBCM-DKAXHPDLSA-N	420.365	5.878	30	1	HKEF	
N#Cc1cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2cc1C(F)(F)F	587081914	IWHNFIJXQYZZSD-UHFFFAOYSA-N	417.778	5.007	30	1	HKEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(F)(F)F	587892204	BOFROOQGIWFLHK-UHFFFAOYSA-N	400.227	5.031	30	1	HKEF	
CCCCCCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccc(C(C)(C)C)cc1	1857536809	BCXXLBFIQFULTO-UHFFFAOYSA-N	418.649	6.717	30	1	HKEF	
CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4)cn3c2)cc1	1911571140	RCAVBQYIUMUXTI-JOCHJYFZSA-N	410.473	5.162	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)c5ccccc5)[C@]4(C)[C@@H]2CC[C@H]1C3	2356376384	RDZZOWADZBCYMC-MYTOUXFFSA-N	422.565	5.876	30	1	HKEF	
CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356415415	KQLIEAJMXAYVAV-ZHNDOOKWSA-N	408.670	7.785	30	1	HKEF	
C=C(C)CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(=O)O)CC[C@@H]12	2356432039	NSTHOTRASDZKFC-WQQXMJQNSA-N	420.590	5.521	30	1	HKEF	
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@@H]1O	2356527548	IETDACKCCZBCRX-RSVJOPTPSA-N	403.566	5.439	30	1	HKEF	
CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356697282	OQEPDPMGQCDEFJ-MPWFCOHESA-N	408.670	7.929	30	1	HKEF	
CCCCCCCCC[P@](=O)(OCC)OCc1ccccc1Oc1ccccc1	44221468	DPRRSTFDCMKGSX-LJAQVGFWSA-N	418.514	7.976	30	1	HKEF	
C=CC[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc12	84687932	JRAZHHOUMDIHEG-NOZRDPDXSA-N	405.542	5.346	30	1	HKEF	
CC(C)N1CC[C@@H](O/N=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1	95591918	DOOMYQYJBXNQCG-QVHMZZSFSA-N	407.341	5.406	30	1	HKEF	
C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cc(F)cc(C(F)(F)F)c1	103275610	PQULMGOXXBKUJU-GHMZBOCLSA-N	407.407	5.038	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1	103529005	HDTULLMEAKLQJR-YMNYDYPGSA-N	413.395	5.677	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@H]1[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1	169332690	AGBZRKHLYUXLNW-DJLNSYSYSA-N	403.353	6.044	30	1	HKEF	
C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4cccc(F)c4Cl)c23)c1	218987650	ANPFPYRJWBYGSI-UHFFFAOYSA-N	406.848	5.599	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5=CC[C@]43C)[C@@H]12	255272697	VCSUEBHOPYPRPB-NINURKHCSA-N	424.713	7.945	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329215	CNWVILHIPHBQSJ-ODGPQVTHSA-N	405.400	5.095	30	1	HKEF	
N#Cc1ccc2c(c1)CCCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340886	WBVLMBVONUTPGK-AHWVRZQESA-N	413.448	5.384	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2ccc(Cl)cc2)N1	587705551	YGFAMQIMUVKMGJ-VZMUKZCBSA-N	407.714	5.298	30	1	HKEF	
CCCCC1CCC([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587731592	INUWUFUVUMGHRE-HXBJVMNCSA-N	421.398	6.228	30	1	HKEF	
COC(=O)/C(C#Cc1cc(Cl)ccc1OC)=C\CCCCOCc1ccccc1	587898173	DPPIWYNAQFUQAT-JAIQZWGSSA-N	412.913	5.187	30	1	HKEF	
CCOC(=O)c1cnc2cc(C)c(C#Cc3cc(Cl)ccc3OC)cc2c1Cl	587908652	FFXTWOBPHGZDSX-UHFFFAOYSA-N	414.288	5.435	30	1	HKEF	
Cc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)n1-c1nccs1	963198881	AXUXOGSDGUXRKO-DQEYMECFSA-N	424.573	5.763	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)[C@H](C)CC)[C@H]1OC(=O)[C@H](C)CC	2356575179	DTILZURXFHKQKD-GTVUHCPTSA-N	420.590	5.120	30	1	HKEF	
CC(C)C[C@@H]1O[C@H]1[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356645399	OTLGIMRBKLQCNY-GQPIHPSPSA-N	416.646	5.491	30	1	HKEF	
O=C(/C=C(\Nc1cc(Cl)c(Cl)c(Cl)c1)c1ccccc1)c1ccccc1	199265999	ILKPGSSLNSIWJJ-UYRXBGFRSA-N	402.708	6.983	30	3	HKEF	
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)c(Cl)c1	40392564	HPPNAVDAMDKUHW-IBGZPJMESA-N	413.322	5.103	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	95914483	IPRRCLUFQNXFGA-QLDVWBMVSA-N	410.730	9.985	30	1	HKEF	biogenic,in-vitro
N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccc3)C3CCCC3)CC2)cc1	98208318	QBITUTDDFZQXDO-MHZLTWQESA-N	418.581	5.117	30	1	HKEF	in-vitro
CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(COC3(C=CC(=O)C=C3)C2)O1	238773528	PQIGSVPFTWKKNS-MZKUHISZSA-N	418.618	5.820	30	1	HKEF	
CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	261496909	LFFHZNXDGBQZCO-XJUICOJISA-N	416.646	5.539	30	1	HKEF	endogenous,in-man
O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2[C@H]3C[C@@H]([C@H]4C=CC[C@H]34)[C@@]12N1CCCC1	299849342	JZJNHIBCXFFAPN-GCSRDZKUSA-N	407.557	5.473	30	1	HKEF	
COc1cc(-c2ccc(C#N)cc2)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506203	OHICUNAJZRFSFM-AREMUKBSSA-N	409.485	5.819	30	1	HKEF	
C[C@@]1([C@H](C#N)c2c(Cl)cccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587510381	YWIDWGKIPWBZSR-ZHRRBRCNSA-N	400.305	5.903	30	1	HKEF	
N#Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587622739	SKPIGDHYZLESOE-UHFFFAOYSA-N	423.167	5.503	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc3c(c2)CCCC3)N1	587729091	BTLPRIRDQCGDSE-FPTDNZKUSA-N	413.334	5.158	30	1	HKEF	
COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(Br)cc1	1857636129	NPNBRUOBCRSLIH-IZZDOVSWSA-N	401.300	5.699	30	1	HKEF	
CCCCCCCCC[C@H](C)C=CCC(=O)NCCCN(C)CCCCN(C)C	2356318097	REPZVFPZZXRMMQ-DEOSSOPVSA-N	409.703	5.489	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCCc1cc[nH]c1C=O	2356672702	UPBUBFBSVVKBHN-UHFFFAOYSA-N	415.706	9.358	30	1	HKEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cccs1)c1ccnc2ccccc12	4630251	AUNGOGZQBOMHHB-GZSQKZNCSA-N	404.535	5.091	30	1	HKEF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1cnn(-c3ccccc3)c1N2	6482387	GGKVGSFKHSTURK-RPWISQQKSA-N	401.554	5.331	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1CCc2c(O)cccc2C1	42923396	WVKCBYVCTADZIQ-AREMUKBSSA-N	415.706	8.101	30	1	HKEF	
COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1	45389468	QQAMAERTHSWIBP-KGENOOAVSA-N	404.462	5.145	30	1	HKEF	
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C[C@H](O)C[C@@H]1O	100217909	OFHCOWSQAMBJIW-GAKWODEZSA-N	400.647	6.590	30	1	HKEF	
CCCCSC1=CCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21	101103239	KOZRBQCYGNKIJD-YZSQISJMSA-N	422.594	5.852	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H](c2cccs2)/C1=C(\O)OC(C)C	104084753	VZEMQHYEZWCRJW-RVSZPEPXSA-N	413.564	5.963	30	1	HKEF	
O=C1Nc2ccccc2[C@H]1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1	169721297	UDRGFSBOBBHXAB-HGKLSIKASA-N	409.533	5.529	30	1	HKEF	
CCCCCCCCCCCCCCCCC[C@H](O)CCCC[C@H](O)CCCC	238745668	IXTGCKYQOJVQPL-SXOMAYOGSA-N	412.743	8.720	30	1	HKEF	
C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]23C)O1	238765021	PKNLEHJRRPUQDE-BDADTYDISA-N	406.563	5.131	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	257468396	KVMYKLHJBYIOKD-QYWSKJERSA-N	412.658	6.542	30	1	HKEF	endogenous,in-man
CCCCCCCCOc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1	261159216	QMWIWZAVULFPTD-UHFFFAOYSA-N	403.906	6.030	30	1	HKEF	
FC(F)(F)Oc1cc(Br)cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12	587090810	YHWCOXIXQMRJIY-MRVPVSSYSA-N	415.490	5.147	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(F)cc2)cc1	587895612	IHYVVOLKQIFAKU-UHFFFAOYSA-N	412.291	5.510	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cccc2cc(NC(=O)OC(C)(C)C)cnc12	587911835	SZXNSDOIGMPEAY-UHFFFAOYSA-N	408.885	5.644	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1C=CC(=O)O	2356734067	PAZTXOBRMGJBBL-TWJGJSOSSA-N	400.515	5.262	30	1	HKEF	
C=CCn1c(SC/C(O)=N/c2ccccc2)nnc1-c1ccc2ccccc2n1	2911443	IULGEWGODWRBNW-UHFFFAOYSA-N	401.495	5.060	30	1	HKEF	
CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1O	15120648	WWJVSOYKRSDSDN-PIRRJUBYSA-N	408.494	5.640	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCC(O)(CC(=O)OCC)CC(=O)OCC	43411904	HRVMNSGMXRHSGM-UHFFFAOYSA-N	414.627	6.105	30	1	HKEF	
C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2)[C@H]1n1ccnc1	66101551	QQERYPVYNLMURI-VHAQIDCJSA-N	402.281	5.133	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CO)NC(=O)CCCCCC	84889698	RVDWAVHWGUAQLV-DNQXCXABSA-N	413.687	6.276	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OCC[C@@H](C)[C@H]1OC[C@@H](C)[C@@H]1C	95636498	ZCUWWXOQGVECNU-QJXQVQFTSA-N	410.683	7.708	30	1	HKEF	in-vitro
C=C1CC[C@@H]2CC[C@H](OC(=O)C/C(C)=C\[C@@H](OC(=O)c3ccccc3)C1)C(=O)C2(C)C	169361778	YNUBGURWGSHOJE-UIWKVYKQSA-N	424.537	5.206	30	1	HKEF	
N#Cc1ccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)cc1	587586845	KFYWKVXOKCPXIU-BVAGGSTKSA-N	420.424	5.029	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Cl)=CC(=NCl)C=C2Cl	587705670	NPMPMEKHQKJOHW-ZVHFFGPBSA-N	424.528	5.172	30	1	HKEF	
COCCNc1cc(Oc2c(C)cc(C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1	653703169	GGANRGYZKIRXIT-UHFFFAOYSA-N	413.481	5.036	30	1	HKEF	
CCCCCCCCCCCCC[C@H]1c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962645369	ZNECKSPYFBGHHU-QPPBQGQZSA-N	403.651	7.322	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)c1ccc(F)cn1	963197439	STZZZIOOQHWOHD-XTEPFMGCSA-N	419.503	5.636	30	1	HKEF	
Clc1ccc(-c2nc3occn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1	1857541648	TZFZWSAJLAHLPR-AUEPDCJTSA-N	420.683	6.105	30	1	HKEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@@H]3C=C(C)CC[C@@H]3C(C)C)c2O)c1	14658173	QIWQHZQTBNPZSG-DHIUTWEWSA-N	402.578	7.318	30	1	HKEF	biogenic
C=C1/C(=C/C=C/[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC)C[C@@H](O)C[C@@H]1O	28006143	VQDFACSBENYQIN-IJOPBINTSA-N	418.662	5.951	30	1	HKEF	
CCCCc1ccc(CSc2nc(Cc3ccc(C#N)cc3)c(C)c(=O)[nH]2)cc1	28862897	CZHCCSHNGBCTPR-UHFFFAOYSA-N	403.551	5.176	30	1	HKEF	
CCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC	43241653	HMTGGGCGIYRDTE-UHFFFAOYSA-N	424.602	5.086	30	1	HKEF	
CC(=O)c1cccc(-c2cc(-c3cnn(CC#N)c3-c3cc(C)cc(O)c3)ccn2)c1	45290804	TZDCXEXUAVGODD-UHFFFAOYSA-N	408.461	5.019	30	1	HKEF	
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCCC(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C	86051705	PLCJWBGFRGRJFS-QLXWAKTBSA-N	412.746	10.087	30	1	HKEF	
C=CCc1cc(/C=C/C(=O)/C=C/c2c(F)cccc2Br)ccc1OC	103267821	YIJSNCHDJXKPAK-REVVXPLQSA-N	401.275	5.621	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](C=CC4=C(OC(=O)c5ccccc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	118930366	JFHSFIQPXPMSFO-MMUXUBNZSA-N	404.506	5.048	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)C3=CC[C@@]12C	261519368	JMTGPYQQNHOZAL-KRUDUMDYSA-N	414.630	5.459	30	1	HKEF	
COc1ccc(CNc2ccc(C#Cc3cc(Cl)ccc3OC)cc2[N+](=O)[O-])cc1	587902466	VYZWMRCPESFNMK-UHFFFAOYSA-N	422.868	5.277	30	1	HKEF	
C=C[C@H]1[C@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356506949	SDRRVWQKNUZPIX-YHGLRNOPSA-N	400.559	5.081	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356520682	VUCDSTCRVYGRSG-FZWFDUJZSA-N	400.647	6.568	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@@H]2OC(=O)C=C2CO)CO)CCC[C@H]1C	2356785610	AKPUIYQAIITXDZ-JHMXWDHMSA-N	402.575	5.029	30	1	HKEF	
CC(C)(C)C(C)(C)C/N=C\N1c2ccccc2-n2cccc2[C@H]1c1cccc(F)c1	263590247	CZDILQHWKKBCQT-IVRBHCBNSA-N	403.545	6.626	30	3	HKEF	
CCN1CC[C@@](O)(/C=C/c2ccc(C)cc2C)[C@H](C(=O)/C=C/c2ccc(C)cc2C)C1	1652667	XGWSLIVZCZEDGK-PNJRHZIHSA-N	417.593	5.289	30	1	HKEF	
O=C(CC/C(CC(=O)c1ccc(Cl)cc1)=N/O)Nc1ccc(Cl)c(Cl)c1	6512204	AXDXLJQAAHHNJA-UCQKPKSFSA-N	413.688	5.469	30	1	HKEF	
Cc1ccccc1-c1cc([C@@H](OCc2ccc(F)cc2)c2cncn2C)ccc1C#N	28349019	KBVCIRSRSMMGTQ-AREMUKBSSA-N	411.480	5.713	30	1	HKEF	
CCCCCCCCCCCCC/C=C1/C[C@](CO)(COC(=O)C(C)(C)C)OC1=O	49771883	SPLMSNSSRCNMHG-UWXJSXIPSA-N	424.622	5.881	30	1	HKEF	
CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	136024697	XWHBTBBUPBKDBB-UKLKBXDTSA-N	424.669	7.188	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCC	138476409	MTSZDHFVGBEJLQ-FQLXRVMXSA-N	408.799	11.271	30	1	HKEF	
CCCCCCCCOC(=O)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587098290	WUGSXCAURHYTJT-UHFFFAOYSA-N	415.533	6.201	30	1	HKEF	
CCCCCCC[C@@H]1CCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587354646	OKDWZEUDDSQOLG-LUPFDQBXSA-N	410.529	6.790	30	1	HKEF	
C=C1CC([C@@]2(C3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1	587360051	UBVVDMBCQDBKAR-UKILVPOCSA-N	408.469	5.022	30	1	HKEF	
C#CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br	587505081	UIEDGZCBCWXFJM-NRFANRHFSA-N	411.295	5.046	30	1	HKEF	
C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CC=C	587599439	XJDFJPOYKCXCHP-ZEQKJWHPSA-N	414.457	5.388	30	1	HKEF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1c([N+](=O)[O-])ccc(F)c1F	587626430	UPOXUGIGEFSJGL-UHFFFAOYSA-N	424.247	6.367	30	1	HKEF	
Cc1cc(Cl)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587884696	QKKBPJVYXSCICH-UHFFFAOYSA-N	417.723	5.214	30	1	HKEF	
CC#CCCCCCCCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587956562	GAVCNJWNTJEBGO-UHFFFAOYSA-N	401.270	6.251	30	1	HKEF	
COc1cccc2cc3c(nc12)[C@](CCCCCC#N)(c1ccc(Cl)nc1)NCC3	963072104	XDEAPZTYHFZTIT-DEOSSOPVSA-N	420.944	5.155	30	1	HKEF	
C[C@@H](CC[C@H](C)[C@H]1C[C@@H]1C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356638744	PEVBPRIVSRIENZ-LQDXMRACSA-N	424.669	7.022	30	1	HKEF	
CCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@H](CCCCCCCCC)O[C@@H]12	2356721485	GFTJDZSXIJIXDB-CUYJMHBOSA-N	408.623	7.209	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(C[S@@](=O)C(c3ccccc3)c3ccccc3)nc2c1	586960339	OXZBFBZCMHFUNG-MUUNZHRXSA-N	405.910	5.126	30	1	HKEF	
N#Cc1cc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1C#N	587159436	PVATXYRLCPZRBP-OAQYLSRUSA-N	402.816	5.267	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@](C)(CCC#N)c2ccccc2)N1	587734687	SOBMYRMKCLXQIZ-OREJSRFESA-N	401.323	5.425	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@](C)(CCC#N)c2ccccc2)N1	587734689	SOBMYRMKCLXQIZ-PUCZYUMASA-N	401.323	5.425	30	1	HKEF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356423815	LCFUUGFUQQAYMY-DERHBDOISA-N	410.686	8.009	30	1	HKEF	
CCCCCCCC=CCCCCCCC[C@@H]1CC1=CCCC=CCCCC(=O)O	2356471704	WOKKKNCLWMNQRB-AREMUKBSSA-N	416.690	9.171	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1	2356499662	ITXSNJVBFNJNNX-VWLOTQADSA-N	406.478	5.610	30	1	HKEF	
C=CCCCCCCCCCCCCCCCCCC=CCCCCCCCC	2356589373	GWMUSMWRNDPWOB-UHFFFAOYSA-N	404.767	11.111	30	1	HKEF	
CC(=O)C=CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356643427	SRSDDLZWQZWBBZ-IFHKLUSUSA-N	424.669	7.166	30	1	HKEF	
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(COC(=O)CC(=O)OCC)CCC[C@@]23C)C1	2356699885	MTTVVGISHSIUDB-IVVBKDBQSA-N	402.575	5.618	30	1	HKEF	
COc1ccc(-c2cc(Oc3ccccc3C#N)nnc2-c2ccc(OC)cc2)cc1	594031	UMIZQPPQIJQBBU-UHFFFAOYSA-N	409.445	5.492	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](O)CC(C)(C)O	13510714	JVBPQHSRTHJMLM-PCMDONGESA-N	416.646	5.705	30	1	HKEF	in-vivo
C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)O[C@H]3O)[C@@H](C)CC[C@@]12C	40917054	BSFHWMNYTJRBTJ-OYPNONMLSA-N	402.575	5.064	30	1	HKEF	
CCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1Cl	42963856	QJXUTBFXBJDVPC-HSZRJFAPSA-N	412.936	6.424	30	1	HKEF	
CCCCCCCCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1	43099842	SHQAZZDQGBNBSE-SFTDATJTSA-N	404.551	5.123	30	1	HKEF	
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O	66074350	RUVUCLFDCSPDPZ-DUXPYHPUSA-N	416.054	5.056	30	1	HKEF	
O/N=C(\NCc1cccnc1)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	72185735	NTAJTSBACPXPFX-UHFFFAOYSA-N	410.433	5.094	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	84641329	MMVSNLKSAHIETF-NDEGIEMZSA-N	408.626	6.430	30	1	HKEF	
CC(C)=C/C=C/[C@]1(C)CC[C@]2(O)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)C1	85841640	SJEIHHJIJLJHOL-JCHKNTEWSA-N	420.593	6.444	30	1	HKEF	
C=C(CC(C)C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	118924088	YYQWMFCHVURGJF-SQBLSMQSSA-N	412.702	7.801	30	1	HKEF	
Cc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@H](C)[C@@H](c3ccc(C)cc3)N2C)cc1	169316726	MYJGQDAWAPCJPW-KZKVWSRGSA-N	412.577	6.630	30	1	HKEF	
Cc1cccc([C@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)c1	299864458	RHHARTQQGGXPFX-DEOSSOPVSA-N	406.485	5.934	30	1	HKEF	
CC(C)(Oc1ccc(Br)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586994950	BEVUTFSJIGFZNP-UHFFFAOYSA-N	424.220	5.530	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)c(Br)cc2[nH]1	587067136	OWLMUAFMVKCHDR-UHFFFAOYSA-N	424.523	5.450	30	1	HKEF	
C=CCOc1c(CC=C)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC	587484216	YXVRVYYYNSGYPU-HSZRJFAPSA-N	422.521	5.743	30	1	HKEF	
N#Cc1cccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)c1	587573878	UYNSBZFYRFOZLK-DHLKQENFSA-N	409.397	5.227	30	1	HKEF	
N#C[C@H]1C[C@H]2N(Cc3ccccc3)[C@H]1CC[C@]21NCCc2cc(-c3ccccc3)ccc21	962668642	XBDGHPLJIPLLHZ-KKAKYAENSA-N	419.572	5.271	30	1	HKEF	
C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@H]1O	2356527546	IETDACKCCZBCRX-AQHQKXQWSA-N	403.566	5.439	30	1	HKEF	
C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@@H]1CCc1ccoc1	2356573541	REEAMKRJVSFATG-MYSJAJEPSA-N	402.531	5.399	30	1	HKEF	
C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	2356596652	PDENUVXFZOTRIJ-ROUUACIJSA-N	404.462	5.593	30	1	HKEF	
C=C(C)C(=CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC	2356742443	ULEZZOGMFRVKIH-XAPRCGGASA-N	410.686	7.865	30	1	HKEF	
Clc1cncc(Cl)c1N/N=C/c1ccccc1-c1ccccc1Br	28571550	NVEJXLQKXBAKSF-NUGSKGIGSA-N	421.125	6.264	30	1	HKEF	
C#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1	28885591	TWCLCEJEWNFRIT-WUFINQPMSA-N	414.593	5.205	30	1	HKEF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	38321400	KLBGJWZOEBVXJL-HRJGVYIJSA-N	414.718	8.025	30	1	HKEF	
CCCCC/C=C\CCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1	84711815	INBVINLYHDNZNT-ZTNUAMBUSA-N	408.538	6.680	30	1	HKEF	
Cc1ccc(/N=C2/N=N[C@@]3(CCCCCCCCCCC(=O)NCCC3)S2)cc1	103214012	SBIVIJAGTRTIAS-IDSLFWRKSA-N	414.619	6.689	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	136465728	NJWNOPZHMZOOOQ-KOZOFSAYSA-N	414.674	6.622	30	1	HKEF	
N#Cc1cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2cc1C(F)(F)F	587094775	GTAOKGLBURZUTK-UHFFFAOYSA-N	423.238	6.158	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C2=C(OC(C)(C)CC2)c2ccccc21	587483033	QNDSAZQXSJJMEL-SANMLTNESA-N	418.489	5.088	30	1	HKEF	
C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(C)C	587598433	XSDUVALNFNBKMF-JYFHCDHNSA-N	416.473	5.611	30	1	HKEF	
Cc1ccccc1[C@@H](C#N)c1[nH]c2ccc(S(C)(=O)=O)cc2c1Cc1ccccc1	587650161	GIFZWGRRHXWFJZ-HSZRJFAPSA-N	414.530	5.126	30	1	HKEF	
CCC(C)(C)[C@@]1(c2ccc(C#N)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962692562	BXVQHJUCNPURAL-CJFMBICVSA-N	408.586	5.741	30	1	HKEF	
CCCCCCCCCCCCCCC[C@]1(CC(=O)O)NCCc2ccc(O)cc21	963341178	MFORYOFDWJYTBB-AREMUKBSSA-N	417.634	6.689	30	1	HKEF	
COc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(OC)c1	1857573940	UHLRTBUQNQGWLS-UHFFFAOYSA-N	422.484	5.213	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]23CC=C[C@@H]4[C@H]([C@]5(O)CCCC56CCCC6)CC[C@]42C=CC(C)=C3C1	2356354999	CIVUQBDOELXVMV-FDQLLLLHSA-N	418.665	7.683	30	1	HKEF	
CC(=CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C(C)=C(O)C3=O)[C@@]1(C)CCC[C@H]1C	2356715809	SDASYXVYHKEEBW-LRZRNAGPSA-N	424.537	5.805	30	1	HKEF	
COc1cc(Cc2ccc3c(c2C#N)N(C)c2ccccc2S3)cc(OC)c1OC	1633578	KUWACKAFOGCBMW-UHFFFAOYSA-N	418.518	5.407	30	1	HKEF	
CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1C)C=CC2=O	28567767	ONWHQBLAZPYDEQ-AFCRLYCHSA-N	422.521	5.044	30	1	HKEF	
CCCCCCCCCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OCC)=C1C	43014313	CPILSWHIVZRSKA-QFIPXVFZSA-N	400.563	5.731	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	59045530	HTCJGXGLMIWOCW-RJYNCZEQSA-N	414.674	6.526	30	1	HKEF	biogenic
Cc1ccc(/C(=N/O)N2[C@@H](C)CCC[C@@H]2C)c(Oc2cc(Cl)ccc2Cl)n1	72103241	RZUXSNTYTUUQID-XAXBWBQVSA-N	408.329	5.888	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC	84596782	RAFLHQXCIZCGRD-IBGZPJMESA-N	424.515	5.135	30	1	HKEF	
CC1(C)Cc2c(ccc(C(=O)/C=C/c3ccc(F)cc3)c2OCc2ccccc2)O1	84713404	UATBTWQSHGDXLG-GXDHUFHOSA-N	402.465	6.014	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCCCC	85831538	YFSISXAKEZHDMI-AREMUKBSSA-N	410.727	8.929	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1	85967191	RATVVPKFLMJAST-AREMUKBSSA-N	408.711	9.294	30	1	HKEF	biogenic
C=CCOc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC	95589094	PZQXRWAJAGKYMO-JXMROGBWSA-N	406.478	5.349	30	1	HKEF	
C=C[C@H](OC(=O)[C@H](c1ccc(Cl)cc1)C(C)C)c1ccc(OC(C)=O)c(OC)c1	103213777	WIAFRILQGXQLJC-UGKGYDQZSA-N	416.901	5.484	30	1	HKEF	
CCCCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(F)c1	103288164	JGYYZYCAEBMFPQ-QHCPKHFHSA-N	417.515	7.305	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	119251823	RCXORQWZHHYMBR-OTODXIJGSA-N	424.713	8.233	30	1	HKEF	in-man
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	194885656	BJYLYJCXYAMOFT-QIGVLMIHSA-N	416.646	5.561	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O	473106368	WSLKVXXQIATOBK-OKXJYCGPSA-N	408.623	5.396	30	1	HKEF	
C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)CC5	587215591	JXXPWODHZIEGLI-NTLFILIOSA-N	423.556	5.034	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3c(c2c1)CCCC3	587886839	QSNORFHIYYWEPB-UHFFFAOYSA-N	411.332	5.064	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(C#Cc2ccccc2)cc1	963193138	KUPDIGTWWSDHMQ-FIRIVFDPSA-N	424.547	6.299	30	1	HKEF	
CCOc1ccc([N+](=O)[O-])cc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963205427	OMEDYIHRIZWUKP-UKILVPOCSA-N	413.477	5.206	30	1	HKEF	
N#Cc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1	1653537	HIKCPYTUBNXVGW-UHFFFAOYSA-N	405.379	5.766	30	1	HKEF	
C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O)C(=C)C	14711680	CBIZXZGHIBJYRA-IQMFZBJNSA-N	424.493	5.307	30	1	HKEF	biogenic
O=C1C[C@@H](c2c(Cl)cccc2Cl)CC(O)=C1Sc1cc(O)ccc1Cl	473128435	ZQLWKGJFVVDOLI-VIFPVBQESA-N	415.725	6.361	30	1	HKEF	
CC[C@@H](Oc1ccccc1F)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587156617	XVQAHCJRCZZRHX-CYBMUJFWSA-N	406.301	6.270	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)c1c(Cl)cccc1Cl)CC2=O	587461657	RXVCWOGGXNPUDT-SPLOXXLWSA-N	404.293	5.683	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C=C(C(F)(F)F)C(F)(F)F)N1	587702096	CXSLVAZKIDRHTP-FUXBKTLASA-N	420.166	5.389	30	1	HKEF	
CCCCCCC[C@H](C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)SC	587841600	RNTWFHPHKMIETM-QGPMSJSTSA-N	416.444	6.646	30	1	HKEF	
CCCCC(=O)[C@H]1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl	1772620259	AYPVZZPUYPGJHQ-RPWUZVMVSA-N	407.941	6.399	30	1	HKEF	
CC1=C2C[C@@]34C[N@]5C[C@]56CCC[C@@H]6CC#CC[C@]3(C)[C@@]2(CC1)[C@H](C)CC41CCCC1	2356365014	DBNBNXKAZUWOBU-PMKSXIFJSA-N	403.654	6.731	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C	2356463457	ZXFOHODDTUTXQT-IOYYCGTQSA-N	412.658	6.734	30	1	HKEF	
CC(C)=CC[C@@H]1C[C@@]2(C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2O)C1(C)C	14514228	QEYAXWWVLWAZMW-IHMJZKOGSA-N	414.586	5.927	30	1	HKEF	biogenic,in-vitro
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CCc2c(O)ccc(O)c2C1	28255453	DGBXYEWWSJRWPL-MPYVGDORSA-N	424.581	5.855	30	1	HKEF	
CCCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	43411326	XGQIAOFTXDPNPU-QCWLDUFUSA-N	418.669	7.700	30	1	HKEF	
CCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1	43781238	QCRQTWKVGRZETL-UHFFFAOYSA-N	404.432	6.498	30	1	HKEF	
N#Cc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)c(Cl)c1	45355774	RELDWVLYECUKFL-UHFFFAOYSA-N	412.880	5.502	30	1	HKEF	
N#C[C@H](c1ccccc1)c1c(Cl)cnn(C2c3ccccc3-c3ccccc32)c1=O	73351261	BWFJRRVNUQTGTA-OAQYLSRUSA-N	409.876	5.170	30	1	HKEF	
N#C[C@@H](c1cccc(Cl)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73369170	ZAGKNPYDHGJGOU-FQEVSTJZSA-N	420.299	5.407	30	1	HKEF	
CC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O	85846907	ITPMCPADGKSIBU-BRLCAVIXSA-N	410.598	6.518	30	1	HKEF	
C=C[C@H](C)CCC[C@@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H]1C=C(C)CC[C@H]1C(=C)C	86051708	ZJVXDMICLAHVAH-BVZQBKGFSA-N	410.730	10.007	30	1	HKEF	
CCCCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	169338261	RIKODBGWFXCSED-RSIWKOLOSA-N	410.595	5.036	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	299807693	GRMNIFYZNANARN-KODSXEFVSA-N	415.662	6.829	30	1	HKEF	
CCCCCCCc1c(-c2ccccc2)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587099514	LLJUEZWIASGYBG-UHFFFAOYSA-N	419.568	7.935	30	1	HKEF	
N[C@@]1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C[C@H]1c1ccccc1F	587154793	HCJBDMPDVKLNJA-ZBEGNZNMSA-N	403.301	5.081	30	1	HKEF	
C[C@]1([C@@H](C#N)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550918	ZIJVWANJNHDIRZ-XTQVGHSUSA-N	405.837	5.073	30	1	HKEF	
C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC	587597939	SOZSOURHYPBMEO-WIOPSUGQSA-N	418.445	5.059	30	1	HKEF	
C=CCCCCCCCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655892	HFGWZSVREJQVGB-UHFFFAOYSA-N	424.491	6.289	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2ccccc2Cl)N1	587700728	WGWKESYRITYOJA-FRGNPEFRSA-N	407.714	5.298	30	1	HKEF	
Cc1cccc([C@]2(C[C@@H](C)C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587733575	OTCPTYHACMDRPN-PZPWOCDFSA-N	401.323	5.224	30	1	HKEF	
Cc1c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cccnc12	587886525	JJDKKRCEZOEPSM-UHFFFAOYSA-N	417.723	5.214	30	1	HKEF	
COc1cccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c12	587964724	GZGSHNPALWLIGL-JZZLRNQCSA-N	422.613	6.508	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)OC1=O	621430922	OIROZVSBVQAEPT-IATKFSSNSA-N	410.598	5.888	30	1	HKEF	
CC(=CC(=O)CC(C)=CCC1=CC(=O)C=C(C)C1=O)CCC=C(C)Cc1cc(C)co1	2356514468	GWMQARFDFFCDBM-UHFFFAOYSA-N	420.549	6.123	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12	2356584857	VCSUEBHOPYPRPB-LULDLDIPSA-N	424.713	7.945	30	1	HKEF	
C=C(C)N(C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	2356588230	MGPHSIOKSASPFS-ILFYRDGGSA-N	400.695	6.429	30	1	HKEF	
CC[C@@H](C)C(=O)C1=C(O)[C@@H](CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	13308338	FHYRSQGERVECQU-WOJBJXKFSA-N	414.586	6.237	30	1	HKEF	endogenous,in-man
CCCC[C@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1	13557762	XRTMVRBDRFPDIY-OINMWHHXSA-N	406.482	5.522	30	1	HKEF	
Cc1ccccc1-c1cc([C@H](OCc2ccccc2F)c2cncn2C)ccc1C#N	28337697	RLIIWRZWVOMLOW-SANMLTNESA-N	411.480	5.713	30	1	HKEF	
CCCCCCCCCCCCn1nnc([C@@H](C(=O)NC2CC2)c2ccccc2)n1	36331114	URSMRQBFOIJSLC-QFIPXVFZSA-N	411.594	5.005	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(C#N)c2ccccc12	40413711	AJDTVHHXNKJGAN-GFMRDNFCSA-N	409.580	5.630	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)C[S@@](C)=O)cc1	49589369	VLBJGKRQZKJFLC-LJAQVGFWSA-N	421.691	7.141	30	1	HKEF	
Cc1cc(C)cc(CN/C(=N\O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)c1	72183448	QDVCJLGBJZHGNT-UHFFFAOYSA-N	417.509	5.130	30	1	HKEF	
Fc1ccc(CNc2cc(-c3ccc(C(F)(F)F)cc3)ncn2)c(C(F)(F)F)c1	82162319	UPBUGSXYPDWVIM-UHFFFAOYSA-N	415.312	5.932	30	1	HKEF	
C=CCCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	101505031	CCXOXKSAHHQWSK-ZESRPASISA-N	413.629	6.630	30	1	HKEF	
Cc1cccc(/N=C2/N=N[C@@]3(CCCCCCCCCCC(=O)NCCC3)S2)c1	103214005	VHOQZEOADOFXDX-IDSLFWRKSA-N	414.619	6.689	30	1	HKEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(CC)s1	103873819	DBRBZXPFTCOEFT-CQGUWYRNSA-N	424.360	5.444	30	1	HKEF	
C=C1[C@@H](OC(C)=O)C[C@@H]2[C@@](C)(COC(C)=O)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	238743680	AJBWVIYXURLTIP-HUUMMWPTSA-N	402.531	5.096	30	1	HKEF	
CON=C1[C@H]2CC(C)C[C@H]1[C@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1	253776524	AGBZRKHLYUXLNW-KKPWCDKKSA-N	403.353	6.044	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CC[C@H](CC)C(C)C	261498115	RMDJVOZETBHEAR-JXBZKWACSA-N	412.702	8.255	30	1	HKEF	endogenous,in-man
CCCCCCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)CC	299864140	MAVQSZAXODSSRO-UHFFFAOYSA-O	408.584	6.308	30	1	HKEF	
Cc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1	587340162	UJMDCUDDCGAKKC-UKILVPOCSA-N	401.437	5.316	30	1	HKEF	
CCCCCCC[C@H]1Nc2ccccc2[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O	587437760	ACMLMAWXLRENAM-NYUJMHJJSA-N	419.521	5.062	30	1	HKEF	
C=CCOc1ccc(Cl)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587702012	YNVFWGQJMQRWHO-JEOXALJRSA-N	410.714	5.430	30	1	HKEF	
Cc1ccc([C@]2(CCCC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587736263	ZPUUAPRWUOUGQW-BTYIYWSLSA-N	401.323	5.368	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21	587810912	DQTCMCRZVBTJQW-VEPYRTRCSA-N	410.415	7.035	30	1	HKEF	
CC(C)(C)N1/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC[C@@]1(O)C(F)(F)F	653870679	FBWGXZXEWVOCAQ-ICXMQADFSA-N	420.806	5.445	30	1	HKEF	
O=C(O)CCCCCCCC#CC#CCCCCC=CC#CC=CBr	2356380045	PGMBLPKDWMBTOE-UHFFFAOYSA-N	403.360	5.837	30	1	HKEF	
Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2cccc(C#N)c2)[nH]c1=O	13677564	PRQYPDOGBMPYEJ-UHFFFAOYSA-N	416.333	5.140	30	1	HKEF	
CCCCCCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1	43504085	BRGGUZRLJTYWEW-UHFFFAOYSA-N	404.348	6.310	30	1	HKEF	
CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)nc2cccc3c2c1CC3	587211484	RMCFOXYUCCXGNS-JOCHJYFZSA-N	420.597	5.407	30	1	HKEF	
O=C(O)Cc1c(-c2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625807	NOEYFAVPBSKSEQ-UHFFFAOYSA-N	405.269	5.639	30	1	HKEF	
CCCCCCCCC[C@H](C)[C@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1	653821666	KPKDJUQXQCVKAW-MBSDFSHPSA-N	421.602	5.030	30	1	HKEF	
Cn1nc(C(F)F)c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1Cl	963193709	LOBUUQNPTINFMZ-FXAWDEMLSA-N	412.871	5.223	30	1	HKEF	
Cc1ccc2c(c1)N(C=Nc1c(C)cccc1Cl)[C@H](c1ccccc1)c1cccn1-2	263590379	WHLBHKMEAKZYEU-AREMUKBSSA-N	411.936	7.017	30	3	HKEF	
CCOc1ccc(N=C2Sc3nc4ccc(C)cc4cc3CN2CCOC)cc1	263592026	ZMORNKOPLONKIQ-UHFFFAOYSA-N	407.539	5.184	30	3	HKEF	
CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCC	2005174	ZXILYRWRAKLTOG-UHFFFAOYSA-N	412.287	5.410	30	1	HKEF	
Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(C#N)cc2)[nH]c1=O	13677556	DKTGRYBJHYIZRZ-UHFFFAOYSA-N	416.333	5.140	30	1	HKEF	
CC1=C(C)C(=O)c2cc(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)ccc2C1=O	14711293	AHEVUGGTHXXFIC-RTWAWAEBSA-N	410.642	7.994	30	1	HKEF	biogenic
CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccccc1CC	36349662	SAAOEPGXSNZHMH-QXMHVHEDSA-N	414.678	8.408	30	1	HKEF	
CCCCCCCCCCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1O	38155586	XDMYPINZSGATFD-UHFFFAOYSA-N	406.567	6.512	30	1	HKEF	
O=S(=O)(N/N=C/c1c2ccccc2cc2ccccc12)c1ccc2ccccc2c1	38898999	BNTMURNUQMVJRZ-YZSQISJMSA-N	410.498	5.459	30	1	HKEF	
O=C1/C(=C/c2ccc3c(c2)OCO3)Cc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1	101359223	QSGVUYNXDBQICR-AKESQTLWSA-N	411.413	5.073	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC(C)=O	169622788	MUKIPZDVTNEZJW-HHHXNRCGSA-N	408.755	10.204	30	1	HKEF	
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccccc1F	299833438	SDLNSPNSMDSACR-UHFFFAOYSA-N	423.513	5.094	30	1	HKEF	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1	299866422	OYDUHWONWXSSKP-UHFFFAOYSA-N	406.514	6.096	30	1	HKEF	
FC(F)(F)CCc1ocnc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587091738	IBOXMVZBCWYGDW-UHFFFAOYSA-N	417.231	5.750	30	1	HKEF	
CCCCCCCCCCCC[C@]1(C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962729063	GJUVNJYAUJFNAV-GGAORHGYSA-N	411.552	6.859	30	1	HKEF	
CCC(C)(C)[C@]1(c2ccc(C)cc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963183812	BTJSOBLNXHZNKI-DGPALRBDSA-N	422.616	7.106	30	1	HKEF	
CCCCCCCCCCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccccc1	1857538203	SRENLILFKIZDTK-UHFFFAOYSA-N	418.649	6.980	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](C(=O)C=C3C[C@H](O)CC[C@@]3(C)O)CCC[C@]12C	2356684909	XRFGFXGGECRLBE-JXFFFXLJSA-N	418.662	6.073	30	1	HKEF	
CC(=C1C(=O)C[C@H]2[C@H]1C2(C)C)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	2356779319	QXVBNKXGFYPLER-JYFHCDHNSA-N	415.577	5.154	30	1	HKEF	
CC(C)=CC[C@@]1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C2=C1C=CC(C)(C)O2	5423686	QBHFIWNWSDONQN-AREMUKBSSA-N	406.522	5.565	30	1	HKEF	biogenic
CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O	36425350	AVOJMEPPTDIWFH-IQGLISFBSA-N	416.558	5.119	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1	43598148	WDQCDFCUILIVGF-UHFFFAOYSA-N	416.989	7.751	30	1	HKEF	
CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1	44138159	UAFRNLHPKTXIOW-MZKUHISZSA-N	418.618	6.168	30	1	HKEF	biogenic
O=C(O)c1csc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1	59183818	VQBHQKNPDJBYMG-IWIPYMOSSA-N	420.519	5.271	30	1	HKEF	
CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1OC	82055923	LLKRRQXDDDIDNR-QFIPXVFZSA-N	423.553	5.907	30	1	HKEF	
C=C1CC([C@@]2(C3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1	587360047	UBVVDMBCQDBKAR-ILBGXUMGSA-N	408.469	5.022	30	1	HKEF	
Cc1cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CC(F)(F)F	587502063	SNVVIMHVFLCODY-QFIPXVFZSA-N	416.443	5.320	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)cc2F)N1	587724465	IDLQTVRURJHFPQ-MLCYQJTMSA-N	411.677	5.072	30	1	HKEF	
N#CC1(c2ccccc2F)CCC2(CC1)c1ccsc1CCN2Cc1ccco1	962700082	BPUXDRRHMBRPFS-UHFFFAOYSA-N	406.526	5.769	30	1	HKEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccccc1)c1cc2cc(C#N)ccc2o1	963236887	GSMYOHWMCXIOAA-NGOKVRLYSA-N	406.529	6.253	30	1	HKEF	
CCCCCCCc1ccc([C@]2(c3ccc(C)nc3)c3c(cnn3C)CCN2C)cc1	963955048	NOQFYPDDXAMCDJ-MHZLTWQESA-N	416.613	5.416	30	1	HKEF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCCC3)cc1OC2(C)C	1857767854	KXRWVKNKTDEQLK-SRECOIMGSA-N	412.574	5.230	30	1	HKEF	
CCCCCCCCC[C@@H]1C[C@@H](CCc2ccc(O)c(OC)c2)O[C@](C)(OC)O1	2356355925	WWPGGLGQAKDKQO-PQNGQFLHSA-N	408.579	5.968	30	1	HKEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356798755	SVKSZTIQTFNBQF-ICJPMLMDSA-N	414.674	6.526	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCN1[CH]N(C)c2ncnc(N)c21	2356862694	MWLMPLHODCMEPY-QFIPXVFZSA-N	422.641	6.270	30	1	HKEF	
C/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)C[C@H](c2ccccc2)CC1=O	8683330	WRPZWELUCYDNAT-FGAYPWGZSA-N	400.522	5.747	30	1	HKEF	
COC(=O)/C(C)=C/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	40892855	UNYDIALNDIIQRC-WZLFECQKSA-N	424.625	6.446	30	1	HKEF	
C(=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2)\c1ccc2c(c1)OCO2	96915468	YQMBEJNCPPWQEM-WYMPLXKRSA-N	418.543	6.383	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C#Cc1ccc(F)cc1	299823441	DRCPGRVXXOLPLS-XMLICAENSA-N	420.568	5.686	30	1	HKEF	
N#Cc1cc(Cl)c2[nH]c(-c3sc4cc(Br)ccc4c3N)nc2c1	587030234	BQTCXLGYAUYEQX-UHFFFAOYSA-N	403.692	5.314	30	1	HKEF	
Fc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2cc1C(F)(F)F	587093982	XJDRYYJFUFOVAQ-UHFFFAOYSA-N	416.218	6.425	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)c(C(F)(F)F)c1	587913924	OIHUWUXINVSORT-UHFFFAOYSA-N	424.043	6.183	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1nc2ccccc2n1C1CC1	963189891	MOAPWFHSOZHIIA-IZZNHLLZSA-N	404.517	5.584	30	1	HKEF	
C=C(C)[C@]1(CCC(C)=CCCC2=CC[C@H](C3=CC(=O)OC3)O[C@@H]2O)CCC[C@@H]1C	2356306265	IWSBUGLBMZTQNJ-ILJKJKDTSA-N	400.559	5.393	30	1	HKEF	
CC1(C)O[C@@]23CC[C@@]4(C)c5cc6[nH]c7ccccc7c6cc5CC[C@@H]4C2=CC(=O)[C@H]1O3	2356324898	LXVZDJWVNOXLAL-YLMCOQJISA-N	413.517	5.334	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCC	86046465	SLJTVONHKRXFCR-UHFFFAOYSA-N	422.782	10.738	30	1	HKEF	biogenic,in-vitro
Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1	96922611	BOFDNBUMPRJKQL-HYARGMPZSA-N	406.467	5.016	30	1	HKEF	
CC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)c2ccc(O)cc2O)c(C)cc1O	238762052	UUIJXKBVTBXBOQ-DGFCGHGPSA-N	406.522	6.243	30	1	HKEF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257462180	KEAZWUZFBSXOMV-SWLGACBESA-N	410.686	8.009	30	1	HKEF	endogenous,in-man
CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C(F)(F)F)ccc21	473107206	ICMGWVZTKYFRQG-NBVRZTHBSA-N	408.464	5.231	30	1	HKEF	
N#Cc1ccc2c(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)coc2c1	587277743	FLLHBTVAQKXXNP-UHFFFAOYSA-N	415.758	5.393	30	1	HKEF	
N#CC[C@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567536	DFOMKVXEGUEIPJ-ZEQKJWHPSA-N	411.457	5.042	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(OC)c2ncccc12	587911310	PFBZJYIENKPCKH-UHFFFAOYSA-N	402.675	5.068	30	1	HKEF	
N#CCCCC[C@@]1(c2ccccc2Cl)NCCc2cc(-c3ccccc3)ccc21	962662641	LQQKNWILILSINF-AREMUKBSSA-N	400.953	6.480	30	1	HKEF	
COc1cccc2c3c(cnc12)CCN[C@@]3(CCCCCC#N)c1ccc(Cl)cc1	963064302	GWXYZASRRHHAGY-VWLOTQADSA-N	419.956	5.760	30	1	HKEF	
COc1ccc([C@]2(c3ncco3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963199640	CNJJVMVQZVVCHC-AHKZPQOWSA-N	421.500	5.098	30	1	HKEF	
CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccccc1	2356350270	YZOUMZQWOCDVEK-DNQXCXABSA-N	410.602	6.826	30	1	HKEF	
C=C1CCCC(C)(C)[C@@H]1C(C)=CCC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C	2356482518	OGKHUFGVOZHFCN-JXYBDUPSSA-N	400.691	8.089	30	1	HKEF	
C=C(C)CCC[C@]1(C)CC[C@]2(C)C(=CC[C@H]3[C@]2(C)CC[C@@H]2C(C)(C)CCC[C@]23C)C1	2356490179	ZKNBSPFMKPUSLA-HOFVHVPSSA-N	410.730	9.508	30	1	HKEF	
CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3c(O)cccc3O)cc(O)c2O1	2356550670	RRCBHPASTAOOLL-RUZDIDTESA-N	422.477	5.316	30	1	HKEF	
CCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@@H](C)C[C@@H](C)CC	2356608572	BXCKGCSPEZRDSF-KKUQBAQOSA-N	410.727	9.109	30	1	HKEF	
C=C(CC[C@H](C)C1=CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C	2356812620	BKMNJXNCYIPXLH-WCOPFXMZSA-N	410.686	7.721	30	1	HKEF	
CCC[C@]1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2)=C(O)O1	28470852	UJKFWMVEYNTIAP-VWLOTQADSA-N	404.531	6.430	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@H](CO)C[C@H]4[C@]3(C)CC[C@@]21C	38939738	RRKSDDREVOXSJD-VOEASNBBSA-N	422.609	6.215	30	1	HKEF	biogenic,in-vitro
O=C1C(Nc2ccccc2)=C(Sc2cccc3ccccc23)C(=O)c2ccccc21	43019290	OWCSIEJGSGYDSH-UHFFFAOYSA-N	407.494	6.335	30	1	HKEF	
COc1ccc(CN(/C(=N\[C@H](C)c2ccccc2)SC)[C@@H](C)c2ccccc2)cc1	82052006	KLFBLDWFMCARCH-HEMCCEMMSA-N	418.606	6.739	30	1	HKEF	
Cc1ccc(NC2=C(Nc3ccc(C)cc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)cc1	103091083	HVXMEGHZKAAATM-UHFFFAOYSA-N	413.433	5.026	30	1	HKEF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccc(F)cc1)CC1=CC(=O)CC[C@@]13C	118930369	PFEZDFDQHMWIJV-RGJWXQDMSA-N	412.570	5.997	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@@H](C/C=C(/C)CC/C=C(\C)CCCC(C)(C)OC)[C@H](C)C1=O	238781523	CLKKJHWIJFQRRW-GDERVSNASA-N	422.606	5.345	30	1	HKEF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O	255218507	HSRKDEUTHACTMM-ALEBUCGQSA-N	424.625	5.833	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc3c(c2)CCCC3)N1	587729114	BTLPRIRDQCGDSE-RCDICMHDSA-N	413.334	5.158	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccc(C)cc3)c(C=O)n2c1	587912346	FMMDSXITZHFFFS-UHFFFAOYSA-N	400.865	5.184	30	1	HKEF	
C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)CC(C)C	2356491854	REIKWQJSNFFARX-NQULKLJZSA-N	416.602	5.696	30	1	HKEF	
C=CCN(CCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12	28903698	VQZAHHLJPPPWHX-UHFFFAOYSA-N	401.558	5.305	30	1	HKEF	
CC/C(=N\OC1CCCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	28976954	HERNVAVVDSKMPE-KGENOOAVSA-N	412.861	5.065	30	1	HKEF	
CCCCCCCCCCCCCCCCCCOC[C@@H](CCCO)NC(C)=O	43682611	BQJVTSXUVVBPEH-RUZDIDTESA-N	413.687	6.542	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCCc1cc(=O)c2ccccc2n1C	66258476	ITBIDGKJKHDPRQ-KHPPLWFESA-N	409.658	8.119	30	1	HKEF	
COc1cccc2c1O/C(=C\c1cc(Br)ccc1OCC=C(C)C)C2=O	95576510	PGLHKURRXVSVHP-UNOMPAQXSA-N	415.283	5.419	30	1	HKEF	
COc1ccccc1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3ccccc23)cc1	96932590	LLFJFBRXBRUICJ-MRKNTEETSA-N	408.457	5.726	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCC	138515427	GKFDFPQEEBHPAD-URLMMPGGSA-N	408.799	11.271	30	1	HKEF	
CCCc1cc(=O)oc2cc(C#Cc3ccc(OC)cc3)c3c(c12)OC(C)(C)C=C3	169342072	LXRMMJWVBJGZSE-UHFFFAOYSA-N	400.474	5.338	30	1	HKEF	
CCCN(CCC)CCCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1	299821071	FMUZATLUEINRSD-XMHGGMMESA-N	407.598	6.644	30	1	HKEF	
CC(C)c1ccc(/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1	473247197	BDPINHZHIMTACR-SWTXWOMWSA-N	405.626	7.206	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccc(C#N)cc3)n2)N1	587773287	QDTPXEJKVRHLKI-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
CCCCCCCC[C@@]1(c2ccnc(Cl)c2)c2ccccc2C[C@H](C)N1CCC	963225664	FTQAXDDQEPDRBB-HFZDXXHNSA-N	413.049	7.386	30	1	HKEF	
COc1ccc(-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc(N)c2C#N)cc1	1772586378	VDQBBHSAXARANT-UHFFFAOYSA-N	419.440	5.138	30	1	HKEF	
COC(=O)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356569213	SPYDBHQUKUZVQJ-MXDWESHFSA-N	410.598	5.912	30	1	HKEF	
CC(=CCC[C@](C)(O)CCCc1ccoc1)CCC[C@H](C)C=C1OC(O)=C(C)C1=O	2356791076	GJRJTHHASXUCLL-DFBJGRDBSA-N	416.558	6.159	30	1	HKEF	
Cc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncn2C)ccc1C#N	13489053	DHZKPYBJOKIQKB-UHFFFAOYSA-N	417.516	5.346	30	1	HKEF	
CC1(C)CCC(C)(C)c2cc(/C(=N\O)c3ccc4cc(C(=O)O)ccc4c3)ccc21	13604270	RNZIUDLOJHVHLZ-VYIQYICTSA-N	401.506	6.114	30	1	HKEF	in-vivo
C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C	14720244	ZYOCVAPRXVCQQR-IJROPTHZSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C/C(=N\OC(=O)N(C)C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	38151557	VALDWCJBKTTZAA-BUVRLJJBSA-N	416.518	5.293	30	1	HKEF	
Cc1ccc(CS/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1	64503699	DCJOWOMFOKYPTN-LFVJCYFKSA-N	421.993	6.872	30	1	HKEF	
CCCCCCCCn1cc(CN(C)C(C)C)c2cc(-c3cccc(C)c3)ccc21	64539984	MQXVHVDSPINEKL-UHFFFAOYSA-N	404.642	7.817	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2ccc(/C=C/c3cc(OC)c(O)c(OC)c3)cc2)cc1	82155370	AUPOOAXOJLWZIN-DPTKGTOLSA-N	416.473	5.485	30	1	HKEF	
N#Cc1c(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)sc2c1CCCC2	100383977	KZWRJUAFFQGMCA-MYKKPKGFSA-N	410.882	5.861	30	1	HKEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccccc1-c1ccc2ccccc2c1	116761446	TVCZJQJJKUPBCC-CBXDKUCNSA-N	418.492	6.467	30	1	HKEF	
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	118936907	RCXORQWZHHYMBR-FGLDMPCZSA-N	424.713	8.233	30	1	HKEF	endogenous,in-man
C=C1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4CCCCCCCC)[C@@H]3CC[C@H]2OC1=O	169358422	HGNUUNGSZFJGMX-DILZRYSSSA-N	400.647	7.468	30	1	HKEF	
CCCCCCC[C@H](C)CCCCC[C@H](C)CCCCCCCCCCCCCO	238777420	HQEKHFMMNLLASU-URLMMPGGSA-N	424.798	10.243	30	1	HKEF	
C=C1C[C@@H]([C@@H](C)[C@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C[C@@]1(C)O	255220542	IYRRXBQAMIZAAC-XLQLBKESSA-N	412.658	6.280	30	1	HKEF	
Cn1c(-c2ccc3ccccc3c2)c([C@@H](C(=O)NO)c2ccccc2)c2ccccc21	299861478	LMEIZQUQFIFYKE-DEOSSOPVSA-N	406.485	5.636	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)cc1I	587917837	SNFDKPLQNYTTAO-UHFFFAOYSA-N	421.036	5.146	30	1	HKEF	
Fc1ccccc1CO/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	653688008	PJNGAFLSXJLTLQ-VULFUBBASA-N	405.860	5.883	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(Cc3cc(C(=O)OC)c(O)c(OC)c3O)[C@H](C)CC[C@@]12C	1772617387	PEALHNTTZWPAQZ-JAQAVICVSA-N	402.531	5.234	30	1	HKEF	
Cc1ccc(/N=C/c2ccc(OCCOc3cc(C)nn3-c3ccccc3)cc2)cc1	1857646727	CKUAFTGLBKODTB-ZXVVBBHZSA-N	411.505	5.698	30	1	HKEF	
CC(C)=CCC[C@@]1(C)C=Cc2c(C=C3Oc4cc(O)ccc4C3=O)ccc(O)c2O1	2356629477	GOYFIGNIEXZSOK-VWLOTQADSA-N	404.462	5.625	30	1	HKEF	
CC(C)C(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356788084	BWDLURWTHAYLOI-BHMZLWPYSA-N	414.630	5.315	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(O)c(-c2cccnc2O)cc1O	2356840167	MOFKMHCZSXGRKR-RUQDXMQKSA-N	407.554	6.207	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3ccc(-c4ccccc4)c(F)c3)C2)cc1OC	36388305	DJCUYBXREXYHFQ-OAQYLSRUSA-N	402.465	6.040	30	3	HKEF	
COC(=O)c1cc(-c2ccc(Cl)cc2)n(/C(=N\c2ccccc2)c2ccccc2)n1	29320546	LOHNZJASPOJXPP-RWEWTDSWSA-N	415.880	5.617	30	1	HKEF	
CCCCCCCC[C@@H]1O[C@H]1C/C=C\CCCCCC/C(O)=N/S(C)(=O)=O	43366239	NSAXUECXPWZZQZ-LGDBWNHCSA-N	401.613	5.707	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H](C)O)cc1	49589139	GFLRNRHCGAEDOA-HSZRJFAPSA-N	419.650	7.117	30	1	HKEF	
CC(C)N1CC[C@@H](O/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1	95586307	LKSNVHKZNMNBFQ-SZMVHAFZSA-N	407.341	5.406	30	1	HKEF	
CC/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1=C(O)C[C@@H](c2ccccc2)CC1=O	101888376	JQQLZXXVYHKMDZ-IGONPIQHSA-N	414.549	6.137	30	1	HKEF	aggregator
CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccccc2Br)/C1=C(\O)OCC(C)C	104005662	FXZHEOQXDOZEIS-PMIVHWTLSA-N	418.331	5.457	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=[N+](/C)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	211181692	HGVZAIPGWNYAPW-MONJQSKWSA-N	413.690	7.609	30	1	HKEF	
N#Cc1cc2nc(-c3nc(Br)sc3C3CC3)[nH]c2cc1C(F)(F)F	587013410	VLHJKPICLWYYKV-UHFFFAOYSA-N	413.222	5.217	30	1	HKEF	
N#C[C@@H]1C[C@H]2N(Cc3ccccc3)[C@H]1CC[C@@]21NCCc2cc(-c3ccccc3)ccc21	962668646	XBDGHPLJIPLLHZ-QOEIGGFQSA-N	419.572	5.271	30	1	HKEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ncc(Br)s1	963196620	XPSWWLXNSHVCNC-HKUYNNGSSA-N	410.340	5.118	30	1	HKEF	
CCCCCCC[C@H](O)CCCCCC[C@@H](C(=O)O)[C@@H](O)CCC1(O)CCCC1	2356361924	BQNMPYGPOPCGOW-BDTNDASRSA-N	414.627	5.195	30	1	HKEF	
CC(C)C(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356532119	GTVGEFKOFCNASA-RZOIBKJZSA-N	414.630	5.747	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356603590	GDTCMKSKBJMNJH-DJWIQIHTSA-N	414.674	6.814	30	1	HKEF	
CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C	2356760271	TXUICONDJPYNPY-RRDRRIRISA-N	414.630	6.647	30	1	HKEF	
Clc1ccc(CO/N=C2/c3ccc(Cl)cc3OC[C@H]2n2ccnc2)c(Cl)c1	35001175	CPPNZBGVDYTSEA-WHTJBBQOSA-N	422.699	5.398	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(CCCC(=O)O)cc1	43599077	XBJUZLNGSUVHKI-UHFFFAOYSA-N	403.651	7.987	30	1	HKEF	
CN(C)c1ccc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)s2)cc1	53243106	RXFIDWCRURERSU-MFKUBSTISA-N	411.534	5.511	30	1	HKEF	
CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1ccccc1Cl)N[C@@H]2c1ccccc1Cl	58523601	IAAYFIPBUCNVKG-KSHFTBPHSA-N	403.353	6.188	30	1	HKEF	
O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CC[C@@H]2CCCC[C@H]2C1	72182957	OUQKSVWWSOHZFE-OZNUSJFHSA-N	423.410	5.078	30	1	HKEF	
CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(Cl)ccc32)=C(O)C1	101200019	FNWYJXXSBAYSHZ-LJQANCHMSA-N	400.902	5.660	30	1	HKEF	
CN1[C@@H](c2ccccc2)[C@@H]2CCC[C@H](C2=NOCc2ccccc2)[C@@H]1c1ccccc1	102226601	VMOGHIXUNRFKBX-CZJMETBBSA-N	410.561	6.404	30	1	HKEF	
C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC[C@H]1C(=C)CCCC1(C)C)OC(=O)CCC(=O)O	238733309	SIBMMRHKUQMVJQ-JYXVLULNSA-N	406.563	5.199	30	1	HKEF	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)c1coc2cc(C#N)ccc12	587279248	PUQHPMJDQHQLTD-HZJYTTRNSA-N	405.582	8.301	30	1	HKEF	
C#CCOc1ccc(Br)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587505548	UXMOBKLIGOLWRZ-OAQYLSRUSA-N	411.295	5.046	30	1	HKEF	
Cc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C)n1Cc1ccccc1Cl	587644576	FTGCGIMWEXOJTI-UHFFFAOYSA-N	404.857	5.735	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c(Br)c1	587900720	QESRBHKNPVFNRY-UHFFFAOYSA-N	400.497	5.273	30	1	HKEF	
COc1ccc(Cl)cc1C#CCc1c(Br)cccc1C(F)(F)F	587913896	MXUFDACLZDHXSC-UHFFFAOYSA-N	403.625	5.724	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C#N)cc2[nH]1	587964506	AIECIGHSLAHJNE-RIVHDMPDSA-N	417.597	6.371	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(N)ncc2[nH]1	587965916	ZTZGNSVIXACZQL-HDHGKTRGSA-N	408.590	5.477	30	1	HKEF	
O=C(/C=C\Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	653884626	IDZHBQXXPRSFKI-PFONDFGASA-N	417.871	6.140	30	1	HKEF	
C=CCOc1ccc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1CC=C	962692419	BENRQFKLVFQSGI-NBGIEHNGSA-N	409.570	5.572	30	1	HKEF	
C[C@]1(c2c[nH]c3ccc(Cl)cc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963186068	FYYNNCZGOIDSPP-IZZNHLLZSA-N	411.936	6.208	30	1	HKEF	
CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1	2356294824	DZOCJORXGULUCQ-RPBOFIJWSA-N	421.605	6.504	30	1	HKEF	
CCCCCCC=CCCCCCCCCCCCCCCC[C@H](OC)C(=O)O	2356320877	UPDLWOQUWFRGRQ-VWLOTQADSA-N	410.683	8.464	30	1	HKEF	
CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1	2356352792	BLFRQMLUMMIKGD-XMMPIXPASA-N	418.533	6.292	30	1	HKEF	
COC(=O)CCC[C@H]1CC[C@H](C#CC=CCCCCC=CC=CBr)O1	2356551790	SIGCVFNQCARPAM-PMACEKPBSA-N	409.364	5.462	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356651800	CMMUMPUVMQKMLU-HAGBMFOESA-N	410.730	9.054	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	38156579	NYBIEKRMEJEDBG-VAYQWOLDSA-N	414.674	6.980	30	1	HKEF	
CO/N=C(/COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1ccc(F)cc1	40899331	WNPVKJAWZGIJBE-QLYXXIJNSA-N	403.409	5.029	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccccc2)=N1	43569749	CMIOPUGNUDBCIA-QFIPXVFZSA-N	402.648	6.366	30	1	HKEF	
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(C)cc1	45338527	ULKYKZGRFTZXJR-UHFFFAOYSA-N	422.528	5.556	30	1	HKEF	
COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccccc1N1CCCCC1	71334656	HZFZYKFSHCIFLF-MDZDMXLPSA-N	416.315	5.050	30	1	HKEF	
C[C@@H]1C[C@H](N/C(=N\O)c2ccc(Oc3cccc4c3OC(C)(C)C4)nc2)CC(C)(C)C1	72101402	ZTYJZKLPWMWPMV-APWZRJJASA-N	423.557	5.528	30	1	HKEF	
Cc1ccsc1/C=C/C(=O)c1cc(C(=O)/C=C/c2sccc2C)c(O)cc1O	82153508	CUVFKPHPUWKQAO-GGWOSOGESA-N	410.516	5.630	30	1	HKEF	
CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)OC1CCNCC1	84730749	XSXLFIHTPXYJJN-UHFFFAOYSA-N	418.644	5.438	30	1	HKEF	
C(=C/c1ccccc1)\C(=N\Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1	98085297	BKZKZCSIDWKTJR-SGGGGGANSA-N	414.512	6.760	30	1	HKEF	
N#Cc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1	104060075	ZQIYFLHBIJMYEN-NRFANRHFSA-N	413.506	5.114	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CC/C=C(\C)CCCC(C)C)[C@H]1C=C(C)CC[C@@H]1C(=C)C	238784385	PLCJWBGFRGRJFS-HEBRPVHESA-N	412.746	10.087	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	253915975	LWQQLNNNIPYSNX-IPPXQEKUSA-N	412.614	5.091	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@H]1O	253915978	LWQQLNNNIPYSNX-XVZULWKESA-N	412.614	5.091	30	1	HKEF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	255212017	GHGKPLPBPGYSOO-ASERERRFSA-N	412.702	7.945	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccc(C(F)(F)F)cc1F	299848292	WUPRGONZBCSKNJ-JUYAQVABSA-N	407.407	5.038	30	1	HKEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(C#Cc2ccccc2)cs1	587611593	GSEKELGQAAOEAR-JYFHCDHNSA-N	424.477	5.556	30	1	HKEF	
O=C(O)CCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625665	LMGQRXFODZIFNW-UHFFFAOYSA-N	419.296	6.029	30	1	HKEF	
CC(C)CO[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885322	YVGRQRJSNWHSHY-QGZVFWFLSA-N	418.364	5.437	30	1	HKEF	
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2cccc(OC)c21	1772642670	FWLINGHUROVLMS-UHFFFAOYSA-N	414.590	5.349	30	1	HKEF	
CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O	2356824684	GXJQMKFJQFGQKV-UHFFFAOYSA-N	403.629	5.370	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@H]3[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	3825928	XUUFFAJYKSCUCE-RXWUEJDISA-N	402.619	5.315	30	1	HKEF	
C=C1CC[C@@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CC[C@@]1(C)CCc2cc(O)cc(C)c2O1	14884450	PEGSMXNXCHMFEB-TXEMZOEYSA-N	412.614	6.644	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O	35261416	QNWJILCOFLDPDE-BAYDCLOASA-N	414.674	6.670	30	1	HKEF	
CCCCCCCCCCOc1ccc(OCC(=O)CSCCCC(=O)O)cc1	36144232	UKTLCBGLKOHSMC-UHFFFAOYSA-N	424.603	5.752	30	1	HKEF	
CCCCCCCCCCCCCC(=S)Nc1c(C(C)C)cccc1C(C)C	36349721	ZNAMSRLUCLZWRT-UHFFFAOYSA-N	403.720	9.374	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2C)cc1C	72102690	MEAMRGZJMSGIEO-UHFFFAOYSA-N	407.539	5.447	30	1	HKEF	
CC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	153024692	HILQTTDYZZBKQD-FJMKKMDSSA-N	410.686	8.153	30	1	HKEF	
COc1ccc(/C=N/C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)c(O)c1	299835739	LKIRPVIJRQCVEY-SIYRPLGCSA-N	419.609	6.654	30	1	HKEF	
N#Cc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1	299855210	AQYXRSJRIJCDRI-UHFFFAOYSA-N	418.953	5.690	30	1	HKEF	
N#Cc1ccccc1SCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	586965121	QFGITQFGLSYYQV-UHFFFAOYSA-N	412.234	5.508	30	1	HKEF	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(C(F)(F)C(F)F)[nH]c12	587089616	WCOJJNFLVRHLPX-UHFFFAOYSA-N	405.273	5.191	30	1	HKEF	
N#CC[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336684	ZFUMRDSYLWOZAX-GMAHTHKFSA-N	407.828	5.353	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1sccc1-n1c(C)ccc1C)CC2=O	587496486	YPZGUAVQHGGIGS-DEOSSOPVSA-N	420.534	5.588	30	1	HKEF	
N#Cc1c(-c2ccccc2Br)[nH]c2c1c(Br)cc1n[nH]cc12	587620207	AOFDMAIWPPZCHY-UHFFFAOYSA-N	416.076	5.108	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(C(F)(F)F)cc1F	587892229	CFVNACBAIHIXDD-UHFFFAOYSA-N	422.180	5.001	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1	587901981	CRHLNDFBFIIMKF-UHFFFAOYSA-N	406.953	6.225	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1C(=O)c1c(N)sc2c1CCC2	587920608	JJNHATFJBOSVTJ-UHFFFAOYSA-N	421.949	5.420	30	1	HKEF	
N#Cc1cc(Cl)c([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(Cl)c1	962704460	LAOMQNJDBPHCAG-RBZFPXEDSA-N	407.341	5.457	30	1	HKEF	
CC(C)CCNc1ccc2c(NCCC(C)C)c(C#N)c3nc4ccccc4n3c2c1	1772573260	QGEBEBDCLOAUIB-UHFFFAOYSA-N	413.569	6.428	30	1	HKEF	
C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C[C@H]1O	2356329856	ABRWCGWMRMPLID-JKJSMHCPSA-N	400.691	7.635	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCCCCCCCCC	2356399961	LPRICKRYSNFONS-UHFFFAOYSA-N	406.783	11.335	30	1	HKEF	
CCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CC)O1	2356715942	XTJJTQLRWAFCJL-WRHNGFHOSA-N	416.495	6.306	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@H]1CC3=O)C(C)C	2356762425	XNNFSCUGVQFHNA-WMVXZEOGSA-N	412.658	6.878	30	1	HKEF	
C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]3CCc4c(C)cccc4[C@H]3CC[C@]12C	2356765718	KBBDYZLRNLANGR-YRVLRAPXSA-N	420.593	5.744	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	4104798	FWBYBHVDDGVPDF-YOVQKNEVSA-N	422.697	8.009	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)C)C[C@@H](O)C[C@@H]1O	40564249	NYBIEKRMEJEDBG-JJWMBMNSSA-N	414.674	6.980	30	1	HKEF	
Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Br)cc2)c(O)c1	49054827	HEYZSQZRXWHMSD-NMWGTECJSA-N	400.247	5.363	30	1	HKEF	
CCN(CC)CCCCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O	84669291	ROIHRCZLZCQLOF-JWGURIENSA-N	422.569	5.194	30	1	HKEF	
CN(C)CCC[C@@]1(c2ccc(/C=C/c3ccccc3)cc2)OCc2cc(C#N)ccc21	103245825	HPXZDHZUDJVDKR-MIHSOZJOSA-N	408.545	5.844	30	1	HKEF	
C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C	255221357	JMMXUZHDCKJTTI-GUFHTRGPSA-N	424.713	8.543	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H](N)[C@@H](C)F)[nH]c2cc1Br	587125072	QHUWJGREFVHXLM-SJKOYZFVSA-N	400.336	5.423	30	1	HKEF	
O=C1C[C@@]2(CCCc3nc(C#Cc4ccccc4)ccc32)Oc2c1ccc1c2CCCC1	587522898	FIVQVZZBWWGHNG-GDLZYMKVSA-N	419.524	5.557	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#Cc3ccccc3)cc2)N1	587822008	ZFACPOZXVGFOBI-FYSMJZIKSA-N	420.325	5.612	30	1	HKEF	
Cc1nc(Cl)c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(Cl)n1	963199458	YLEPDXRWMPDMMV-ICSRJNTNSA-N	409.320	5.304	30	1	HKEF	
COc1ccc([C@]2(c3ncco3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963199655	CNJJVMVQZVVCHC-XNMGPUDCSA-N	421.500	5.098	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN=c1[nH]nc(-c2ccncc2)o1	1857629063	FAXCZMLHHNCDHW-UHFFFAOYSA-N	414.638	7.227	30	1	HKEF	
CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O)CO	2356661440	AYWHRUOIEOXDRX-UHFFFAOYSA-N	410.598	6.519	30	1	HKEF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356712642	JPNPQGRQWDYFJU-GNNGMSJCSA-N	424.713	8.399	30	1	HKEF	
CCCCCCCCC/C=C1\C[C@@](CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O	34800495	CNIXVXXLFHNKNC-GNHCGYKESA-N	424.622	5.593	30	1	HKEF	
COc1cc(/C=C/C(=O)/C=C(\Nc2ccc(Cl)cc2)SC)cc(OC)c1OC	103130563	KMCJUCLBHVOOEJ-ULWMDWKDSA-N	419.930	5.265	30	1	HKEF	
CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	103522973	NORRXNPSICWPMC-WQEQVVCKSA-N	421.924	6.105	30	1	HKEF	
C=CC(C)(C)c1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)c(O)cc1O	221084495	SOHFHCNOQQUVMC-QHCPKHFHSA-N	408.494	5.482	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@H](OC(=O)c5ccccc5)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238744091	RDZZOWADZBCYMC-YDXGAXEGSA-N	422.565	5.876	30	1	HKEF	
C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	255259670	PPLBCBXZJWOHPU-PMVZZKQKSA-N	412.702	7.945	30	1	HKEF	
N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(F)cc2)n1	587510791	WQIJUHPEQLAJQN-QHCPKHFHSA-N	415.468	5.188	30	1	HKEF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1oc(-c2ccccc2)nc1C#N	587863130	RLNICQBITKJVIE-UHFFFAOYSA-N	410.355	5.093	30	1	HKEF	
CC(C)(C)[C@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963198805	WTIBAIWYXRJDMK-VPUSJEBWSA-N	414.980	6.753	30	1	HKEF	
C=C(CC[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356484956	NMDBQRLBLJHPJR-XBTUKZESSA-N	414.674	6.527	30	1	HKEF	
CC(C=CC(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	2356574952	UYRFYSXXHBUZRL-YDNHHRFVSA-N	424.581	5.847	30	1	HKEF	
C=C[C@H](C)CCC[C@](C)(CCC=C(C)CCCC(C)C)[C@@H]1C=C(C)CC[C@@H]1C(=C)C	2356586836	PLCJWBGFRGRJFS-YJKLBIRBSA-N	412.746	10.087	30	1	HKEF	
CCCCCCCCCCCCCCCCCC=CCCCC=COC[C@@H](O)CO	2356654023	UZMCKFMTMPGUBS-MHZLTWQESA-N	424.710	7.858	30	1	HKEF	
CC(C)CC=C[C@@H](CO)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	2356675292	PESIZHCXKUGULN-ORTYQVHDSA-N	414.630	5.316	30	1	HKEF	
CC1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)c3c(c2O1)C=CC(C)(C)O3	2356744253	OYKNIXGSTSXINU-UHFFFAOYSA-N	404.462	5.362	30	1	HKEF	
COc1cc(C(=O)/C=C/c2ccccc2O)c(O)c(C/C=C(\C)CCC=C(C)C)c1O	14440786	YSYFTTIXVZNEHP-DDSGDGAWSA-N	422.521	5.943	30	1	HKEF	
CCCC/N=C(/Cc1ccccc1)Nc1nnc(-c2ccccc2C(F)(F)F)s1	40632140	OZOIGYAKOQIOLK-UHFFFAOYSA-N	418.488	6.077	30	1	HKEF	
Cc1ccc(/C(=N/O)N[C@@H]2CCc3ccccc32)c(Oc2ccc(F)c(Cl)c2)n1	72182108	WKMPMMCUUNRLBE-HXUWFJFHSA-N	411.864	5.388	30	1	HKEF	
CCCCCCCCCCCCOc1cccc([C@@]2(OC)NC(=O)c3cnccc32)c1	73389213	GYRDHKFYUFZKCL-SANMLTNESA-N	424.585	5.972	30	1	HKEF	
O=C1C(O)=C([C@@H](Sc2ccccc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	95598032	IZYYIUUIMTYEQL-QHCPKHFHSA-N	417.442	5.320	30	1	HKEF	
C=C(C)/C=C\c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC	95909913	NCRSCUAICIRLHP-SJEJWHSFSA-N	420.505	5.911	30	1	HKEF	biogenic,in-vitro
CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(Cl)nc1	96282636	JIAIJNCBLCMFJI-KTKRTIGZSA-N	407.042	7.389	30	1	HKEF	
CCOc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cccnc2)cc1	103931854	VZYMSOHEYNVAJL-QFIPXVFZSA-N	403.482	5.577	30	1	HKEF	
O=C(CCCCCCS)Nc1nc(-c2ccc(OC(F)(F)F)cc2)cs1	169350153	GYXDDACJRSGRMV-UHFFFAOYSA-N	404.479	5.528	30	1	HKEF	
N#Cc1ccc(NC(=O)Nc2ccccc2Sc2ccnc3ccsc23)cc1	473114378	NHDAFIBNBBHXMS-UHFFFAOYSA-N	402.504	5.963	30	1	HKEF	
C=CCc1cccc2nc(CCC(=O)Nc3cc(NC(=O)CCC)ccc3Cl)[nH]c12	587050221	WMGLFWMSQQZPOZ-UHFFFAOYSA-N	424.932	5.255	30	1	HKEF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587110050	RATDIGSTESGBMD-UHFFFAOYSA-N	407.245	5.239	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@@H](N)C(C)(C)C)[nH]c2cc1Br	587257587	HDAJZJSDVALZIN-GOSISDBHSA-N	410.400	6.111	30	1	HKEF	
Cc1cccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587339582	SDWOJQYEVHRIKO-UKILVPOCSA-N	401.437	5.316	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)c1cccc(Br)c1)CC2=O	587457467	HXESWFYANBANJD-UTKZUKDTSA-N	414.299	5.138	30	1	HKEF	
C=CCc1cc([C@H]2N[C@H](CC)Cc3c2[nH]c2ccccc32)cc(OC)c1OC(C)C	962948066	DCUAOFXMMVCCDN-NTKDMRAZSA-N	404.554	5.706	30	1	HKEF	
Cc1ccc(C)c(/N=C2\C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)c1	1911576204	YELDOJUTQNLKRN-FVDSYPCUSA-N	411.505	5.026	30	1	HKEF	
C=C(C)C=CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]2CCC(CO)=CC1	2356655965	CZECWCCJJGKHQY-VRUIKYSZSA-N	400.559	5.209	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H]1CC1=CCCC=CCCCC(=O)O	2356767801	GNTJEDVVFIJAMK-SANMLTNESA-N	418.706	9.395	30	1	HKEF	
Cc1nc2cc(/N=C3/SCC(=O)N3c3ccccc3)ccc2n1Cc1ccccc1	28651980	JSIWRFJRKALSHX-SHHOIMCASA-N	412.518	5.161	30	1	HKEF	
CCCCCCCCCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1	49589323	ICBAFKXYCMNZFI-UHFFFAOYSA-N	402.962	7.361	30	1	HKEF	
O/N=C(/c1cccnc1Oc1cc(Cl)ccc1Cl)N1CC[C@@H]2CCCC[C@@H]2C1	72182883	SZJZPVFJPLSHMA-GLUQBRFBSA-N	420.340	5.829	30	1	HKEF	
Cc1cc(C)cc(CN/C(=N\O)c2ccnc(Oc3cc(C)ccc3C(C)C)c2)c1	72184792	OUTMRCQHJBTAFD-UHFFFAOYSA-N	403.526	5.848	30	1	HKEF	
CCCCCCC/C=C\CCCCCCCCC(=O)O/N=C\c1ccc(F)c(F)c1	84672064	BUQQWANKKIFMIL-KTCQRCSYSA-N	421.572	7.879	30	1	HKEF	
COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@H](c2ccc(Cl)cc2)C3)cc1	95605862	PKBRQYUGHNBXMY-FQEVSTJZSA-N	417.921	5.731	30	1	HKEF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]12C	95913422	HKMNNTWBKGKUAB-BZFABJJSSA-N	410.730	9.674	30	1	HKEF	biogenic,in-vitro
CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O	101544699	NESKDGGRNAMQOK-WGOVEGMISA-N	410.598	7.273	30	1	HKEF	
CCCCCCCCOc1ccc(-c2cc([C@@](C)(N)CO)[nH]n2)cc1C(F)(F)F	103238226	RYDLCAHYGKSFSW-FQEVSTJZSA-N	413.484	5.001	30	1	HKEF	
C=C[C@@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@H]12	118919929	SFOZOPCLGVVKKM-MZDSNRFFSA-N	414.718	7.881	30	1	HKEF	
C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1Cl	299856919	DGBJAKWPTUJOKP-HSZRJFAPSA-N	406.865	5.686	30	1	HKEF	
Cc1cc(Cl)ccc1C#Cc1nc2cc(OC(C)C)c(Br)cc2[nH]1	587067432	ZSOBDXVDKGQWLL-UHFFFAOYSA-N	403.707	5.474	30	1	HKEF	
C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587691531	CEKCCAAKGRSAJY-WLRWDXFRSA-N	410.714	5.430	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(OCc2ccccc2)cc1C(=O)O	587900129	IIHAUIGVECAKEX-UHFFFAOYSA-N	422.864	5.034	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=C[C@@H](OCCCC)OC1=O	653714295	XFALGVUKOGQTKL-ICWLXMKVSA-N	404.547	5.256	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1cc(F)cc(F)c1)C1CCC1	963189225	CJNGQGFJBMLVRK-KAYWLYCHSA-N	414.499	6.131	30	1	HKEF	
N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c(-c3cccc(N)c3)ccnc12	1772620545	UOVVHNPWWUMEHZ-UHFFFAOYSA-N	403.445	5.309	30	1	HKEF	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cccc(Cl)c3)C[C@@H]12	1857542280	WXFTYTHRURGXHM-NGUNZVQRSA-N	422.952	6.173	30	1	HKEF	
C=C(CC)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356577966	YHKITOFUTXJCMV-JHXIUNCFSA-N	412.702	7.945	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)C[C@H](O)[C@@]4(C)C3=CC[C@@]12C)C(C)C	2356682750	RKMPSFOSOYAPDZ-DBWXTEHJSA-N	412.658	6.446	30	1	HKEF	
CCCCCCCCCCOc1ccc(OCC(=O)COCCCC(=O)O)cc1	36144213	BREIBMYACDBIAM-UHFFFAOYSA-N	408.535	5.035	30	1	HKEF	
O=C(Nc1c(Cl)cccc1Cl)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574371	GSRVUSFKBIDSEJ-UHFFFAOYSA-N	408.047	5.605	30	1	HKEF	biogenic
C=C1CC[C@@]2(CO)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	95099476	BWCNPEZRVXBNNU-ZZMHRXRUSA-N	420.593	6.135	30	1	HKEF	biogenic,in-vitro
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc(C#N)cc2[nH]1	587088478	XPFFIGMILXCPCS-CLFYSBASSA-N	408.292	5.465	30	1	HKEF	
Cc1ccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1C#N	587187289	GHKZSSIQDXEMJL-UHFFFAOYSA-N	420.394	5.681	30	1	HKEF	
C[C@@H](C#N)c1cccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1	587188737	VFSXQZXPWYECMS-VIFPVBQESA-N	410.193	5.518	30	1	HKEF	
C=CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC	587458875	FXWARRGDDRGVCA-LJQANCHMSA-N	402.874	5.278	30	1	HKEF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(I)cc3)c(C#N)c2c1	587640453	DNNOWKQYZXYJLM-GFCCVEGCSA-N	400.263	5.825	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)c3ccccc23)N1	587756452	LCHHPMQGXGTGEW-LRTDBIEQSA-N	412.306	5.080	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#Cc3ccccc3)c2)N1	587817935	FQSHVRJPINZKQM-FYSMJZIKSA-N	420.325	5.612	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)c(OC(C)C)c(OCC(C)C)c1	587903676	MLLYSHYPOHURAF-UHFFFAOYSA-N	407.337	6.224	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c(Br)c1C(F)(F)F	587913875	LYVBGFAWZTYIGF-UHFFFAOYSA-N	422.603	5.251	30	1	HKEF	
CC/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1cccc(Br)c1	653745151	SRJHQLDKKIGRGR-OQKWZONESA-N	400.345	6.107	30	1	HKEF	
C=CC(C)(C)c1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O	15120999	FAZILTFMKCGRKR-OAQYLSRUSA-N	424.493	5.188	30	1	HKEF	biogenic
Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccc(C#N)c3)c12	45385470	GCNFNSODYBMKQD-UHFFFAOYSA-N	405.409	5.617	30	1	HKEF	
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(C(C)C)cc1)N[C@@H]2c1ccc(C(C)C)cc1	71317397	CQVFFAVVSJHJOI-FATVKVNYSA-N	404.598	6.738	30	1	HKEF	
CCCCCC/C=C\CCC[C@H](CNC)C[C@H](CCc1ccccc1)CC(=O)O	85505991	KPZHKUISZVYTHC-AXZOROFTSA-N	401.635	6.633	30	1	HKEF	biogenic,in-vitro
COc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1	101075713	GAFAGMPHMMRAOA-UHFFFAOYSA-N	403.522	5.554	30	1	HKEF	
C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	135649641	IQZKNNPWHIEUGO-KMPPVSSLSA-N	412.614	6.438	30	1	HKEF	
CCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1	137009633	CRZRQMQAPQQUOF-HTXNQAPBSA-N	404.591	7.048	30	1	HKEF	
CCCCCCCCCCCCCCOc1cc(C(=O)OC)cc(C(=O)OC)c1	141696773	WQVTVALILPRSMI-UHFFFAOYSA-N	406.563	6.340	30	1	HKEF	
C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H](O)/C=C1/C(C)(C)C[C@@H](O)C[C@]1(C)O	261496618	JPXAXNVNJAVGLE-AKZPGIHASA-N	412.614	5.733	30	1	HKEF	endogenous,in-man
N#CC[C@]1(c2ccc(Br)s2)CC(=O)c2ccc3c(c2O1)CCCC3	587530329	FLWQAQKBNHJROR-LJQANCHMSA-N	402.313	5.164	30	1	HKEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(C#Cc2ccccc2)cs1	587611595	GSEKELGQAAOEAR-ZEQKJWHPSA-N	424.477	5.556	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1SC(F)(F)F	587892364	QUCBTLCYHBVXDZ-UHFFFAOYSA-N	418.267	5.316	30	1	HKEF	
N#CCCCCCC[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962919724	LBYWXEKRMIJASC-NZQKXSOJSA-N	414.908	5.186	30	1	HKEF	
C[C@@H](CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)O	2356413957	CLJMBUJDDWPCLN-QMRGCXQPSA-N	410.598	6.214	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C(/C=N/Cc3ccc(Cl)c(Cl)c3)=C(O)C2)cc1	4168105	OXWMSXYSVOQWBV-ZIFAQYRBSA-N	404.293	5.532	30	1	HKEF	
C/C=C(\C)C(=O)c1c2c(c(OC)c3c(-c4ccccc4)cc(=O)oc13)C=CC(C)(C)O2	13370442	SOLNITJBOXPFJO-GIDUJCDVSA-N	416.473	5.802	30	1	HKEF	
O=C(O)/C=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1	13557768	ZVUYUQANTKZJHA-LPHATQMZSA-N	404.466	5.132	30	1	HKEF	
CC1(C)OC[C@H](/N=C(\S)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1	28377159	MDJTZHSVVKNMRA-IRXDYDNUSA-N	411.354	5.584	30	1	HKEF	
N#Cc1c(-c2cccc(S)c2)c(NCCc2ccccc2)n2c(Cl)cccc12	36185211	ZJRDICMMDHXJER-UHFFFAOYSA-N	403.938	6.075	30	1	HKEF	
CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)C(=O)O	84153842	IKUIJYZNRMQNBM-FWXQPYBBSA-N	424.581	6.611	30	1	HKEF	biogenic,in-vitro
CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl	103520976	LSHFVDWUMZIZAB-KOXKPCSVSA-N	408.325	6.145	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	139229379	FGDZNQRIWYSFIL-FATIZPNWSA-N	414.630	5.459	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC1=C(C)C(=O)c2ccccc2C1=O	213631916	UALRKVYVXGXZBM-KHPPLWFESA-N	408.626	8.420	30	1	HKEF	
C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@H]1O	238787359	IETDACKCCZBCRX-PLJFTEPMSA-N	403.566	5.439	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)Cc1cccc(O)c1	263620443	FUULLJKQLABNSA-QUKXKRIXSA-N	406.610	6.741	30	1	HKEF	in-vitro
C[C@H](CSc1ccc(F)cc1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587170633	SAUROTBYYSZWMD-SECBINFHSA-N	422.369	6.635	30	1	HKEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587190416	IPWFNSDCIQWNGT-VIFPVBQESA-N	410.193	5.356	30	1	HKEF	
O=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	653867789	RHQMXZQEBQJNKG-PFONDFGASA-N	417.871	6.140	30	1	HKEF	
CCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21	1857649373	HMNQOJPQAZIJIV-ACCUITESSA-N	401.337	6.820	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1C[C@H](C(=O)O)C(=O)O1	1911586477	JRGNOUSGMPMRDS-FSDCKFOESA-N	424.578	5.583	30	1	HKEF	
CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)C1CCCCC1	2356604170	PPMDINGCELSIQP-PKTZIBPZSA-N	402.623	7.163	30	1	HKEF	
CCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1	36144283	JLFDLJUCQOGIQL-UHFFFAOYSA-N	414.498	5.151	30	1	HKEF	
N#C[C@H](c1ccnc(NCCc2cccc(Cl)c2)n1)c1nc2ccccc2s1	38346526	JCWKTUNPCVWYRN-MRXNPFEDSA-N	405.914	5.050	30	1	HKEF	
COc1ccc([C@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(OC)cc3)N2)cc1	43120659	PSECTNAHFWAORJ-CLJLJLNGSA-N	416.521	5.442	30	1	HKEF	
Oc1[nH]nc(C(F)(F)F)c1Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	43362239	WXUDTLXCYDJVNB-UHFFFAOYSA-N	410.211	5.014	30	1	HKEF	
CCCCCCCCCC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H](n1cnc3c(Cl)ncnc31)C2	84614862	UHRFTLBKYHADQE-MLHJIOFPSA-N	418.969	5.503	30	1	HKEF	
CCCC#C[C@@]12CO[C@H](C1)[C@H](COCc1ccccc1)[C@H]2C/C=C/CCCC(=O)O	101462024	ZDGRUBILZFBAKV-RAGKKATISA-N	410.554	5.229	30	1	HKEF	
C=C[C@@H](C)C/C=C(\C/C=C(/C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)CCC=C(C)C	102191791	JCWJDRJIYCBBNM-WHBIZLHCSA-N	410.730	10.317	30	1	HKEF	
CCCCCCC[C@@]1(c2ccccc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963190499	FWQUGZMCJXQUMD-LOYHVIPDSA-N	422.616	7.414	30	1	HKEF	
Cc1ccc(-c2ncc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)s2)o1	963191723	HNJSNYXMVJRCGK-XUZZJYLKSA-N	411.530	5.924	30	1	HKEF	
CCCOc1ccc([C@@]2(CC)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963199351	YBOSIFKMJPBUDH-IZLXSDGUSA-N	410.561	6.252	30	1	HKEF	
CC(C)=CC(=O)CC(C)=C1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C	2356312595	HNAKWPCXCRYJMN-MWLIUISPSA-N	412.614	5.523	30	1	HKEF	
O=C1C=CC2=N[C@@]34CCCC[C@@H]3[C@@H](c3ccc(O)cc3)C=C(c3ccccc3)N4C2=C1	6529277	KJRKWYATUZJVOU-AZSVPQILSA-N	408.501	5.196	30	1	HKEF	
CCCCCC/C(=N\OCCCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	26381639	KHEDJNMMHBLHRL-XIEYBQDHSA-N	415.530	5.520	30	1	HKEF	
COc1ccc(SC2=C3CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CCC2=O)cc1	27657272	NDBWGWXGXUQIEU-NRUSOEPOSA-N	424.606	6.216	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CC)CCO)C[C@H]1O	58563680	MJSNOTROAGEHAK-HSPXBGPKSA-N	402.619	5.172	30	1	HKEF	in-vitro
C=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2	71294865	JSCVRKWGBIPUGV-ULJHMMPZSA-N	422.496	6.654	30	1	HKEF	
CSc1ccc(-c2n[nH]cc2/C=N/Nc2nc3cc(Cl)cc(Cl)c3o2)cc1	95586533	RAZSGYCEBTZNSX-LSFURLLWSA-N	418.309	5.693	30	1	HKEF	
C=C(C)CCN1[C@H]2CC[C@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1ccco1)C2	101012498	LFTSWHQJWILPMC-GOTSBHOMSA-N	404.554	5.424	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@@](C)(O)C[C@H](O)CC(C)C)CC[C@@H]12	117451119	PFGAVEWICNHWDW-OJQJCOIDSA-N	416.646	5.705	30	1	HKEF	in-vitro
C=C(CC[C@@H](CC)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	153018642	FEBWNICYMMXBIH-AXYOXNHISA-N	412.702	7.945	30	1	HKEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C)(CC)CC	195479122	RHBLVLSCNRVHSE-IONQDRQYSA-N	424.701	6.334	30	1	HKEF	
CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	299872611	MKGZDUKUQPPHFM-OGNBOMFTSA-N	410.686	8.009	30	1	HKEF	
C=CCc1cccc2nc(-c3sc(-c4ccc(OC(F)(F)F)cc4)nc3C)[nH]c12	587122114	QKRGYZISTRCCSC-UHFFFAOYSA-N	415.440	6.289	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OCc3ccccc3C#N)c1)CC2=O	587471038	YBVLHBOAZVFLEJ-RUZDIDTESA-N	413.473	5.502	30	1	HKEF	
N#Cc1ccc(C2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1	587568636	CKCNTURPXFTUTH-CXSPSCEVSA-N	411.457	5.322	30	1	HKEF	
CCCCCCC/C=C\C[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21	587810910	DQTCMCRZVBTJQW-LAPZJDPLSA-N	410.415	7.035	30	1	HKEF	
CC(C)O[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884907	RWLPWCCPIPXGDH-INIZCTEOSA-N	404.337	5.190	30	1	HKEF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C#N)(c2c3ccccc3cc3ccccc23)N1	962943890	DIGJUJWSEDUWAY-NGOKVRLYSA-N	401.513	6.166	30	1	HKEF	
CCCCCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c2cc(OC)ccc21	1772652538	WBDMUVOVLKMJOK-UHFFFAOYSA-N	422.657	7.069	30	1	HKEF	
COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)cc1	1857648563	DHDUUWCYSAFXHQ-LQQFGEHRSA-N	416.427	5.584	30	1	HKEF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]23O[C@]24CC(=O)C2=CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C	2356568558	DJVSRKXHTYPLOV-MXVNTSNUSA-N	424.625	6.073	30	1	HKEF	
CC(=O)OC=C[C@@](C=O)(CCC=C(C)CC[C@H]1C(C)=CCCC1(C)C)OC(C)=O	2356569205	SDLYAELWRGGZKJ-LADGPHEKSA-N	404.547	5.453	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)=CC)C(=O)OC)[C@@H]2CC[C@H]1C3	2356653275	HXFYEHBYHKANLS-YRNRXMGWSA-N	414.586	5.618	30	1	HKEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@H]1Cc1cnn(-c3ccccc3)c1N2	6482354	WYALBWDKZKSLPP-PLFZJSBCSA-N	417.553	5.217	30	1	HKEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1	19955093	XIDHBZXJOFYKNE-OUCOBWTJSA-N	409.507	5.132	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C	28646956	NFRXSIOHGADFRG-RHTLGCLQSA-N	424.713	8.233	30	1	HKEF	
O=C(OC[C@@H]1CC#C/C=C/C#CCC1)c1cc2c3ccccc3c3ccccc3c2[nH]1	169337733	OPTMBWJYLZGWLC-IUINOXSKSA-N	403.481	5.994	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587334261	HVYVSKITQKJQCI-NLRIEGLYSA-N	415.464	5.644	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc(C#N)c3)n2)N1	587775076	YSTHHLCPHHEASN-XMHCIUCPSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c(-c2ccc(C)cc2)n[nH]c1-c1ccc(C)cc1	587903819	QFXJVSCLZYMABN-UHFFFAOYSA-N	412.920	6.422	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CC=O)[C@H]([C@]3(C)CC[C@@H](O)CC3=O)CC[C@]12C	606511440	YAKOGNWFSAFQBB-YUGIDUMKSA-N	418.662	6.217	30	1	HKEF	biogenic
N#Cc1ccc([C@@]2(c3cnc4ccccc4c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963104854	IMXRFHGAFWBREC-LBNVMWSVSA-N	419.503	5.558	30	1	HKEF	
C=C(CC[C@H](CC)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356465716	FEBWNICYMMXBIH-HOIKMHIUSA-N	412.702	7.945	30	1	HKEF	
C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356494040	PZPJYOXULJMQBE-MZJRBGRWSA-N	412.614	5.968	30	1	HKEF	
CCC=CCCCCCCCCCCCCCCCCCCCCCCCCC	2356700305	HIONUDPBSAEMTF-UHFFFAOYSA-N	406.783	11.335	30	1	HKEF	
Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N	836457	ARDXPWJWTGZJGO-OAQYLSRUSA-N	407.491	5.492	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCC[S@](=O)c1ncc(-c2cocn2)o1	34803603	GLGWQEXJJAHJOQ-MQGJRLHQSA-N	420.619	7.085	30	1	HKEF	
C=C1CCC[C@@H]2[C@@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)O[C@@H]3O)[C@@H](C)CC[C@@]12C	40917052	BSFHWMNYTJRBTJ-ILQXJUGJSA-N	402.575	5.064	30	1	HKEF	
Cc1cc[n+](CCCC#Cc2cccc(C#CCCC[n+]3ccc(C)c(C)c3)c2)cc1C	71294434	BGKBAPVABPGDQE-UHFFFAOYSA-N	422.616	5.159	30	1	HKEF	
CCCC/C=C/CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	85603060	LJTCBKMNVODIAQ-AATRIKPKSA-N	404.591	7.210	30	1	HKEF	biogenic,in-vitro
CCCCCCOC[C@]12CC3=C(C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	195277360	ZPSHOKYSYZJMRB-BQPVGQOPSA-N	414.586	5.572	30	1	HKEF	
CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)c2c(C)ccc(C(C)C)c2C1=O	238771247	FYIUUEGZHRYVBF-UHFFFAOYSA-N	424.584	7.816	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255213553	GRBHNQFQFHLCHO-YVERYYOMSA-N	424.713	8.233	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc3ccccc3cc12	587888171	JAPSJQKOEVVJBN-UHFFFAOYSA-N	418.323	6.010	30	1	HKEF	
CCCCCCCCCCCCC[C@]1(CCC)N[C@H](C(=O)O)Cc2cc(F)ccc21	962901966	UUTWUFHWLVGFMH-AHWVRZQESA-N	419.625	7.121	30	1	HKEF	
N#CCCC[C@]1(c2cccc(Br)c2)NCCc2c(Cl)cc(Cl)cc21	963114203	XOSRYKWGRSSISW-LJQANCHMSA-N	424.169	5.839	30	1	HKEF	
C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5CC[C@H](CCO)[C@H]5[C@]4(C)N3)=CC(C)=C2C1	2356504941	LEWDJBCDFFMSLS-MFJCCANISA-N	423.685	6.571	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1CN1C=CC=CC1	2356850681	PSGWFNDGPCPVIM-PPKJMBTNSA-N	423.597	6.050	30	1	HKEF	
CCCCCCCC/N=C\N1CCC([C@@H](c2ccccc2)c2ccc(OC)cc2)CC1	43439862	IQAXPGYCYWUFEL-DUQOKYNUSA-N	420.641	6.928	30	1	HKEF	
C=C1CCCC(C)(C)[C@H]1/C(C)=C/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	70454385	OGKHUFGVOZHFCN-YAJYYYAMSA-N	400.691	8.089	30	1	HKEF	biogenic,in-vitro
Cc1ccccc1Cn1c(O)c(/N=N/C(S)=N\c2ccccc2F)c2ccccc21	96901622	XSJVYXNQHHZDJN-CYYJNZCTSA-N	418.497	6.544	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@H](OC(=O)CC(C)C)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238746518	HNUFGOOFMPITDU-YVMOAVPLSA-N	402.575	5.608	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC	238780219	YHJWRHVSGDEMIQ-RUZDIDTESA-N	412.699	8.386	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3=CC[C@@]21C)C(C)C	255262528	RKMPSFOSOYAPDZ-MEUIATANSA-N	412.658	6.446	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587478109	BAEXWSISOAMTTJ-OAQYLSRUSA-N	402.619	7.770	30	1	HKEF	
COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4c(C)cc(Cl)cc4c3C#N)c2C)cc1	587627282	RLYPLAHUPIPQQB-UHFFFAOYSA-N	417.896	5.863	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1cc(NCCC#N)nc(Nc2ccc(C#N)cc2)c1	653699894	IOFBDFRJOFJMNX-UHFFFAOYSA-N	408.465	5.303	30	1	HKEF	
C[C@]1([C@H]2CC=C(Br)CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963191796	IEWKCDXXFHARSX-OYDLWJJNSA-N	421.382	6.104	30	1	HKEF	
Cc1c(OCc2ccc(Br)cc2)cccc1C(=O)C1=C(O)CCCC1=O	1857579434	GUFFAIXJJJFOMV-UHFFFAOYSA-N	415.283	5.084	30	1	HKEF	
COc1nc(-c2ccc3ccccc3c2)cc(-c2ccc(Cl)cc2Cl)c1C#N	1857632990	CAEALNHUZJFMEU-UHFFFAOYSA-N	405.284	6.756	30	1	HKEF	
COc1ccc2c(=O)c3c(oc2c1)O[C@](C)(CCC=C(C)CC(=O)C=C(C)C)[C@@H]3C	2356420970	TZFPVRHITPOBTG-CRICUBBOSA-N	410.510	5.708	30	1	HKEF	
C=C(C)[C@H]1Cc2c(cc3oc4cc(OC)c(OC)c(CC=C(C)C)c4c(=O)c3c2O)O1	2356516975	RIOKLMDOEJGTBB-MRXNPFEDSA-N	422.477	5.057	30	1	HKEF	
CCCCCCCCCC=CCC=CCC=CCCCCCC1=C[C@@](C)(O)OC1=O	2356524577	JVTMISSEQVWUHD-MHZLTWQESA-N	416.646	7.718	30	1	HKEF	
C=CC[C@H](C[C@H](C[C@H](C[C@H](OC)C(C)=CC(C)=CC[C@@H](C)N=C)OC)OC)OC	2356618503	WPQAECFNCNCTGZ-RMRNXIRCSA-N	409.611	5.165	30	1	HKEF	
C=C(C)[C@H](CCC(C)(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccccc1O)CC2=O	2356659897	XRRUPXVQRAGVCV-WAIKUNEKSA-N	424.537	6.071	30	1	HKEF	
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1	13554094	CXKCBVJOXUNDSU-SANMLTNESA-N	404.473	5.137	30	1	HKEF	
C=C[C@H](CCc1ccccc1)C[C@H](O)C(F)(F)c1ccc(Cc2ccccc2)cc1	29343625	ZRQDNSXPNYIHKO-RLWLMLJZSA-N	406.516	6.555	30	1	HKEF	
C=C1CCC[C@H]2[C@@](C)(C/C=C3/C[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@@H](C)CC[C@@]12C	29393788	DQENVRIDXFEYAZ-UXTBTNBVSA-N	404.547	5.300	30	1	HKEF	
N#Cc1ccc(Nc2nc(Oc3ccc(Br)cc3)c3ccccc3n2)cc1	53276553	CUUYELJMFNUQAZ-UHFFFAOYSA-N	417.266	5.800	30	1	HKEF	
CCC1=C(C(=O)CC2CCC(C(C)C)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1	84633917	IXJGXYIKROGXQL-MRHLONDUSA-N	418.965	5.485	30	1	HKEF	
FC(F)(F)c1ccc(/C(=N/C(=S)NCc2cccnc2)Nc2ccccc2)cc1	84634795	KXNQDPKZMCHLJV-UHFFFAOYSA-N	414.456	5.034	30	1	HKEF	
CCCCCCCC[C@H](CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1)C1CCCCC1	85510448	TYBVNCMGPYJIPL-KHZUJUORSA-N	401.615	6.949	30	1	HKEF	biogenic,in-vitro
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C	85529917	NLAGNNORBYGNAV-UHFFFAOYSA-N	422.826	11.805	30	1	HKEF	biogenic,in-vitro
C=CCOc1ccc([C@H]2CC(=O)c3c(O)cc(OCC=C)c(CC=C(C)C)c3O2)cc1	103203968	YWZFQSOBRJUNKR-HSZRJFAPSA-N	420.505	5.737	30	1	HKEF	
C=C(C)[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC	140383625	ZTJFINKUHDHOSM-SRASCVNLSA-N	410.686	7.721	30	1	HKEF	
N#C[C@@H](NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccc1	143989799	RYCWIVVTYQPUGA-JOCHJYFZSA-N	421.460	5.007	30	1	HKEF	
C=C1CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1COc1cc(=O)oc2ccccc12	238735077	PUVPGVQDFBYJRZ-DPPFLCKZSA-N	424.537	5.512	30	1	HKEF	
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C	255241421	MZABHCYOQSJVHW-CMBYKTQBSA-N	424.713	8.233	30	1	HKEF	
CSc1ccc(/C(=N\OCCN(C(C)C)C(C)C)c2cccc3ccccc23)cc1	299821224	BVUSNSZMDQZACH-CYYJNZCTSA-N	420.622	6.450	30	1	HKEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Br)c(F)c3[nH]2)c1	587230077	HJOYTYMVIOOUBJ-UHFFFAOYSA-N	422.261	5.010	30	1	HKEF	
Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)cc1	587626483	UZPIDIJNFYRSIZ-UHFFFAOYSA-N	421.287	6.629	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1c2ccccc2c(Br)c2ccccc12	587910346	WNFOIMQIVQTMDG-UHFFFAOYSA-N	421.721	6.817	30	1	HKEF	
CC1(C)[C@@H]2C[C@@H]1CC(=C\c1ccc([N+](=O)[O-])cc1)/C2=N\NC(=S)Nc1ccccc1	1772629209	VLRNJCXDRHBEMK-CRNAKMBOSA-N	420.538	5.387	30	1	HKEF	
CCCCCCC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCC)c2)c1	1911577393	AMLNJKDWELXKQQ-UHFFFAOYSA-N	416.698	6.066	30	1	HKEF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3=O	2356429669	DKQZQDPIMDUDSP-UKACKFFFSA-N	408.626	6.574	30	1	HKEF	
COc1cc2oc(C3=C(C)C(=O)C(C)(C)C3=O)cc2c2c1CC[C@H](c1ccccc1)O2	2356446479	KIJXUIJVDAMXOD-GOSISDBHSA-N	416.473	5.459	30	1	HKEF	
C[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)CC(=O)O	2356450494	WUHBKBIVPOXWMM-BBQCXKHLSA-N	410.598	6.214	30	1	HKEF	
CC(C)=CC(=O)C1=C(C)[C@@H]2CC[C@H](C)[C@@H]2[C@@H](c2c(O)c3c(C)cccc3oc2=O)O1	2356646289	WZBBLMJBIYASSL-IQSOXHHHSA-N	408.494	5.350	30	1	HKEF	
CO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Br)c(C(C)C)cc21	64548720	IVNAMJVELCSITJ-RQKAZBIPSA-N	422.363	5.475	30	1	HKEF	
O=C1C=Cc2ccccc2/C1=C1/S/C(=N\c2ccccc2)NN1c1ccc(F)cc1	206001424	HOMQWIPQMBHPQO-FCQUAONHSA-N	413.477	5.536	30	1	HKEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)(C)C	257527257	QXDHYSHOINNEAZ-WMGBNCHGSA-N	412.702	7.945	30	1	HKEF	endogenous,in-man
C=CCc1cc([C@@H]2N[C@H](CC)Cc3c2[nH]c2ccccc32)cc(OC)c1OC(C)C	962948064	DCUAOFXMMVCCDN-DVECYGJZSA-N	404.554	5.706	30	1	HKEF	
Cc1c(OCc2cccc(Br)c2)cccc1C(=O)C1=C(O)CCCC1=O	1857580429	YGOLRCOBGDRPBW-UHFFFAOYSA-N	415.283	5.084	30	1	HKEF	
CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1	1857609850	PZRIKWNOAQZQDI-XNTDXEJSSA-N	424.566	5.045	30	1	HKEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@H]3OC(=O)C(C)=CC	2356392891	SFTHOMYEOSTHOE-HDUISLOCSA-N	400.559	5.528	30	1	HKEF	
C=C[C@@](C)(O)C[C@H](/C=C(\C)C[C@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O	35455444	FRODFPSMCRXVNY-LTJQHUHJSA-N	406.563	5.206	30	1	HKEF	
CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C)O)O2)O1	36177377	OIFNHJNRPQLFDF-VRVGQERDSA-N	412.655	5.915	30	1	HKEF	
CCN(CC)CCNc1nc2c(Nc3ccc(C#N)cc3)c3ccccc3nc2s1	40394442	RSVQYYTXQFPZNX-UHFFFAOYSA-N	416.554	5.213	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	40848053	XVRFEJATNHSMCK-JTYQBHNOSA-N	414.630	5.459	30	1	HKEF	
CCCCCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2ncccc12	43409424	BSRQJMLOJKOJEX-HXUWFJFHSA-N	415.622	6.302	30	1	HKEF	
CCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1	44247223	CPGLGPXQIRAWFA-RMLRFSFXSA-N	404.642	7.309	30	1	HKEF	
O=[N+]([O-])c1ccc(/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)c1	68572501	NGEOTAGFZZGXDQ-UHFFFAOYSA-N	402.144	5.035	30	1	HKEF	biogenic
CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC	85831541	UHOATHBKSXXQRF-UHFFFAOYSA-N	408.711	9.137	30	1	HKEF	endogenous,in-man
N#Cc1ccc2nc(-c3cc4ccccc4c4ccccc34)cc(N3CCCC3=O)c2c1	95572953	FJXXLEFHVDHJAV-UHFFFAOYSA-N	413.480	6.207	30	1	HKEF	
CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2c(Cl)cccc2C1	103216784	CUOIJYTVQLRDCI-IVYNUYEBSA-N	411.885	5.033	30	1	HKEF	
Cc1cc(C)cc(C#C[C@H]2C=C[C@@H](Oc3ccc(C4CCCC4)cc3)[C@@H](CO)O2)c1	169295474	WSIDFNOVPKYHDY-WYMJOSIYSA-N	402.534	5.076	30	1	HKEF	
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@@H](C)C[C@H](O)CC(C)(C)O	238776311	JVBPQHSRTHJMLM-AUUAXLNHSA-N	416.646	5.705	30	1	HKEF	
N#Cc1cc(Br)c2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc2c1	586895111	PEVRDCXZMAFLER-UHFFFAOYSA-N	404.267	5.023	30	1	HKEF	
COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)[C@@H](C2)C3=O	587448635	ALJLITMAUSUREZ-FDDCHVKYSA-N	421.905	5.167	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)c3ccccc23)N1	587756453	LCHHPMQGXGTGEW-YEJXKQKISA-N	412.306	5.080	30	1	HKEF	
CC(C)(C)/N=C\c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587894626	RVXGRYQLCQSZCX-VYYCAZPPSA-N	419.327	5.060	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(C=O)o2)c(Cl)c1	587902210	NYTBABUZTNSUBS-UHFFFAOYSA-N	401.245	5.386	30	1	HKEF	
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cccc(N)c1	1857603431	JRHUBWCWSLWNLG-REUBFRLUSA-N	401.594	6.867	30	1	HKEF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC=CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356538472	FPWGOQQIWJWEEO-GYZRZXJMSA-N	410.686	8.009	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@H](C#CC=CCCCCC=CC=CBr)O1	2356551792	SIGCVFNQCARPAM-VQTJNVASSA-N	409.364	5.462	30	1	HKEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]21)C[C@@]3(Cl)C#N	5856078	XIKQGVFXBDQCPL-VGZBQOJQSA-N	403.994	5.876	30	1	HKEF	
COc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)ccc1OCc1ccccc1	73197480	SUIBTTZUPGYWRR-NTUHNPAUSA-N	410.473	5.356	30	1	HKEF	
CCCC#C[C@]12CO[C@@H](C1)[C@H](COCc1ccccc1)[C@H]2C/C=C/CCCC(=O)O	101462020	ZDGRUBILZFBAKV-ADPNWZBGSA-N	410.554	5.229	30	1	HKEF	
CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccs2)/C1=C(\O)OCCOC(C)C	104077674	FUQYFTHNTAIRPP-QOJBNDRUSA-N	403.544	5.161	30	1	HKEF	
CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCC	138517254	YWNHSHLIXCZRHQ-PMERELPUSA-N	422.826	11.805	30	1	HKEF	
CCCCCCCC/C=C\C/C=C/C/C=C\C/C=C\CC[C@H](C)C(=O)NCCF	169348002	GHGKPXOUKZEHPZ-SGONGFEXSA-N	405.642	7.634	30	1	HKEF	
CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCCC/C=N/C(=O)OC)oc1=O	169718390	LDXOVHBQYBDKRB-OVWQWUBVSA-N	417.502	5.161	30	1	HKEF	
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC=O)[C@H](C(C)C)CC[C@]43C)[C@H]2[C@@H]1C	238730847	IPSNECHFUWFORB-AWFZETLFSA-N	412.702	8.089	30	1	HKEF	
CCCCCCCCCCCCCCCCCCC[C@@H]1O[C@H](O)[C@H](O)C(=O)[C@@H]1O	238739928	VUKJMDHUDPDVHS-SCDRESIJSA-N	414.627	5.036	30	1	HKEF	
C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC=C1C3=CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12	255259423	PKYJPPOQFRPJQK-TYRJJJPYSA-N	410.686	7.721	30	1	HKEF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	257532928	RMKUNHROPPZENV-PYIYGGONSA-N	408.626	6.718	30	1	HKEF	endogenous,in-man
C=CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C	299829243	UHTDNRCKFUHVJX-UHFFFAOYSA-N	412.493	5.330	30	1	HKEF	
O=C1CCCCCCCCCCC(=NOC(=O)COc2ccccc2)CCCO1	472780689	KLDTZWSFXGRWDS-UHFFFAOYSA-N	403.519	5.203	30	1	HKEF	
Cc1cc(-c2nc3cc(C#N)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1	587059125	NWLLUXUDKRTTJM-UHFFFAOYSA-N	412.884	5.165	30	1	HKEF	
CCCCCCCC(=O)NCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1	587228008	FSJZIBOSIMALRB-UHFFFAOYSA-N	403.530	5.069	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C(F)(F)F)cc1C(F)(F)F	587913831	KCHGETHCWDOKDG-UHFFFAOYSA-N	421.724	5.268	30	1	HKEF	
C=CCc1cccc2nc(-c3ccccc3C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[nH]c12	587948632	GMDCPFPLDHKGCY-LJFZDNNRSA-N	416.565	6.576	30	1	HKEF	
N#CCCn1cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)c(-c2ccc(F)cc2)n1	963108277	NPAIFGVJHAFQJS-NRFANRHFSA-N	415.299	5.145	30	1	HKEF	
N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(OC(F)(F)F)cc1	1857760806	SGOVYSWTTYFBJH-ZVHZXABRSA-N	402.159	5.066	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3[C@H]4C=CC(O)=C[C@H]4CC34CCCC4)s2)s1	2356374496	XRZSJKTVNHDKOE-NVVBAYIOSA-N	420.599	6.855	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)[C@H](C)CC)[C@]4(C)[C@H]2CC[C@H]1C3	2356498339	RZUKUOKYXWCZTL-QQAIOGBOSA-N	402.575	5.608	30	1	HKEF	
C[C@@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	2356572082	OIROZVSBVQAEPT-WFKQDTKPSA-N	410.598	5.888	30	1	HKEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)[C@H](C)CC)[C@@H]1OC(=O)[C@H](C)CC	2356575181	DTILZURXFHKQKD-PIEOPYNBSA-N	420.590	5.120	30	1	HKEF	
Cc1cccc(CN2C(=O)CSc3ccc(/C(O)=N/Cc4ccc(F)cc4)cc32)c1	3638460	NGKVYGMFYYYSGB-UHFFFAOYSA-N	420.509	5.278	30	1	HKEF	
N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2)c2c1C[C@@H](c1ccc(Cl)cc1)S2	95604436	ANOBQMYPRDZLDR-IBGZPJMESA-N	422.340	6.375	30	1	HKEF	
COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1	96176555	DCZHECBPOHBJDZ-QFIPXVFZSA-N	417.461	5.080	30	1	HKEF	
COc1cc(/C=C/C(O)=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1OC	101778840	RFVUHNSTFLKGNH-LGUJZUIASA-N	412.526	5.819	30	1	HKEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)Cc1cccc2ccccc12	103223851	ZONYRESIFZJCPA-VUDZVBPJSA-N	418.533	5.238	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)OC/C=C\c1ccc(O)cc1	216274236	AUPMFUOQLMOLGB-ZCXUNETKSA-N	416.646	8.210	30	1	HKEF	
CC(C)=CCC1=C(c2ccc(O)cc2O)Cc2c3c(cc(O)c2C1=O)OC(C)(C)C=C3	238759793	WUBUWBUVAKMGCO-UHFFFAOYSA-N	418.489	5.537	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	257687579	YMZUQFXEXDFOJX-BYMYFRDISA-N	412.702	8.233	30	1	HKEF	endogenous,in-man
CCCCC#Cc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587821838	YIUSDNXTSKUEOQ-IVZQSRNASA-N	400.335	5.754	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cc1	587904317	IKGBUAGOGNDQNQ-NTEUORMPSA-N	402.877	5.653	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccc(F)cc1)N2C	653742675	OBQDVIVZFXUYBQ-QHCPKHFHSA-N	413.537	5.465	30	1	HKEF	
N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1	1772637921	FOPKSQDSROZHSX-WGOQTCKBSA-N	418.762	5.188	30	1	HKEF	
CC=CCCCCCCCCCCCCCCCCCCCCCCCCCC	2356597968	ANXYWNPDECUBGI-UHFFFAOYSA-N	406.783	11.335	30	1	HKEF	
CC=C(CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C	2356737247	GATMSTNVKBBVAI-GYNMRXATSA-N	406.654	7.993	30	1	HKEF	
C#CC=CCCCC#CCCCC#CCCCC#CC#CCCCCCC=C[C@@H](O)C#C	2356790342	FLQGXXINLXLPNA-HKBQPEDESA-N	424.628	6.201	30	1	HKEF	
CC(C)c1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1	27652518	PJLLBNARZVLBBP-UHFFFAOYSA-N	420.552	7.021	30	1	HKEF	
COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3F)cc2)cc1	28477727	MTOGKBIQAGHCFR-WLRTZDKTSA-N	408.404	5.514	30	1	HKEF	
COc1ccc2cc([C@H](C#N)OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)ccc2c1	38938712	ZSZVYNGBRKTWKV-LNLFQRSKSA-N	404.293	5.547	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C(=O)O)c1	43705947	FUGGHPGMRHAFFM-UHFFFAOYSA-N	405.579	6.976	30	1	HKEF	
CC(C)=CCOc1cccc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1	64559343	DJVNXFHBVZNZKT-VAWYXSNFSA-N	416.605	7.585	30	1	HKEF	
CC/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1	66259530	LQQJKDUHQVOCMS-LHLOQNFPSA-N	422.481	5.061	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]23[C@@H](O)CC[C@@H](C)[C@]2(C)[C@@H](O)C[C@@H](C)[C@H]3[C@H]1c1c[nH]c2ccccc12	85600088	KHMAONVROPNUDX-UGLSPBKISA-N	421.625	6.038	30	1	HKEF	
COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2S[C@@H](c2ccc(OC)cc2)C3)cc1	95605792	CQVXUKZWEVMJFC-OAQYLSRUSA-N	413.502	5.086	30	1	HKEF	
C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccc(C(F)(F)F)cc1F	98083566	WUPRGONZBCSKNJ-QWRGUYRKSA-N	407.407	5.038	30	1	HKEF	
C=C1/C(=C\C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	169367493	LWQQLNNNIPYSNX-KKFAMNNFSA-N	412.614	5.091	30	1	HKEF	
CCCCCC/C=C/CCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC	238789370	QUSRYXPIYOVNID-TUKUUZNZSA-N	418.706	9.260	30	1	HKEF	
CCS[C@]1(SC)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	256479166	DXEXNWDGDYUITL-RPJGENGRSA-N	410.620	5.170	30	1	HKEF	world
Cc1nc(C(F)(F)F)c(/C=C/C(=O)/C=C/c2sc(C)nc2C(F)(F)F)s1	473119888	NGTFVFQQIHUYJV-GGWOSOGESA-N	412.380	5.550	30	1	HKEF	
Fc1cc2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2cc1Cl	587112570	WEXLZSPVRRHAPE-UHFFFAOYSA-N	410.720	6.178	30	1	HKEF	
C=CCc1c(/C=C\[C@@H]2C(C)=CCCC2(C)C)nc2cccc3c2c1-c1ccccc1C3=O	587206516	NJKXBRKRZMOFBP-NSNCMOJPSA-N	419.568	7.570	30	1	HKEF	
CCCCC1CCC([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587731591	INUWUFUVUMGHRE-BZOVPHAHSA-N	421.398	6.228	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)[C@@]1(C)CCC(=O)O	1772602218	PJLZLRXAGSMTOQ-JZAVHCKJSA-N	418.618	6.403	30	1	HKEF	
C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1sc(-c2ccccc2)nc1C	1772649217	BMJJEKUHFKMXLP-AFUMVMLFSA-N	408.527	6.217	30	1	HKEF	
C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C#Cc1ccccc1	2356320915	YRJDKDJYIUMOKX-QAXXEYOVSA-N	420.593	5.354	30	1	HKEF	
CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C(=O)C=CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356632030	VBJZKTOFAFJBGM-JROORQGVSA-N	424.713	8.089	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@@H]4C=c5ccccc5=C[C@@H]43)s2)s1	2356752400	LWMDMGHSLOAGKX-FCEUIQTBSA-N	414.595	5.338	30	1	HKEF	
CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCCC1	14087796	JKHPUGHHVHHNBD-UHFFFAOYSA-N	419.606	6.742	30	1	HKEF	
CCCCCCCCCCCCCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O	38155593	CIBJCXUNNFHUIA-UHFFFAOYSA-N	412.958	6.385	30	1	HKEF	
CCCCCCCCCCCCCCCCOC[C@@H](C[S@@+](C)CCO)OC	43226670	JANPNZJIZSUAAQ-WNCULLNHSA-N	405.709	5.740	30	1	HKEF	
O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2cc(F)ccc2F)cc1	72177564	SMXHAIMRWHFDKL-KGVSQERTSA-N	416.427	5.626	30	1	HKEF	
CCCCCCCC/C=C/CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O	95914176	QMSKBZUESOBMOM-ZHACJKMWSA-N	418.618	7.298	30	1	HKEF	biogenic,in-vitro
CO/N=C(\c1ccc(Cl)cc1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1	103280576	HKQKEGJJVHJYLG-MEFGMAGPSA-N	419.830	6.337	30	1	HKEF	
CCN(CC)c1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2c1c[nH]c2ccccc12	299839629	SUDPUHBDZHEISC-RUZDIDTESA-N	414.549	6.182	30	1	HKEF	
O=C1N/C(=N/c2nc(-c3ccc(Cl)cc3)cs2)S/C1=C\c1ccc(F)cc1	299856259	CPFSMUOJAOKFGV-SXGWCWSVSA-N	415.902	5.494	30	1	HKEF	
N#Cc1cc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2cc1C(F)(F)F	587015394	CFCLMPZJHBQAMB-UHFFFAOYSA-N	404.804	5.897	30	1	HKEF	
Cc1c(-c2ccccc2OC(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626426	UOOUYNJPNLZIQQ-UHFFFAOYSA-N	409.276	6.782	30	1	HKEF	
CCCCCCC[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587815080	XZSJILATSZWWKX-GAJHUEQPSA-N	418.394	6.727	30	1	HKEF	
CCCCCCNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882060	JZOVQFJXDMWNTN-UHFFFAOYSA-N	417.380	5.696	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CNc2ccc(Cl)cc2)cc1	587904915	DCZYDPOSCNLYAQ-UHFFFAOYSA-N	410.300	5.697	30	1	HKEF	
C=CCOc1c(-c2ccccc2)cc(O)n1CCCc1ccc(Cl)c(Cl)c1	587942792	AOPMBJOGGKABQR-UHFFFAOYSA-N	402.321	6.365	30	1	HKEF	
C=CCOc1ccc(OCC=C)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1	587946378	XBMCUVRWHWFFFB-UHFFFAOYSA-N	405.469	6.027	30	1	HKEF	
N#CCc1ccc([C@]2(c3ccco3)c3ccsc3CCN2Cc2ccco2)s1	962714202	VKYIUKZVLIFJKG-JOCHJYFZSA-N	406.532	5.412	30	1	HKEF	
Cc1ccc(SC2=C3CC[C@H]4[C@@H]5CCC(=O)[C@]5(C)CC[C@@H]4[C@@]3(C)CCC2=O)cc1	1857540768	JLEXTQOAGDZHGF-XXHGSRLLSA-N	408.607	6.516	30	1	HKEF	
O=C(NO)c1cccc(NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1	1857598450	HOFYQESGIQOGIE-UHFFFAOYSA-N	408.457	5.392	30	1	HKEF	
C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356537561	XCAKPWXDUSEAEH-BWEJABODSA-N	411.630	5.495	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356599906	QHZOQGPHNIEZFK-GINROGQNSA-N	412.702	7.945	30	1	HKEF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356697455	HYALICAWDSDCPS-RXWKCRQGSA-N	412.658	7.022	30	1	HKEF	
CCCC[C@H]1Cc2cc(O)ccc2-c2c(/C=N/Cc3ccccc3)c3ccc(O)cc3n21	13606428	YJKGELOHOBRULU-DFVFNMDZSA-N	424.544	6.626	30	1	HKEF	
O/C(CCN1CCN(C2c3ccccc3-c3ccccc32)CC1)=N\c1ccccc1F	20766754	YJFMGRZGVBHRHU-UHFFFAOYSA-N	415.512	5.191	30	1	HKEF	
COc1ccc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)c(OC)c1	28474706	YZTUZEGLCJUBJD-WYMLVPIESA-N	402.450	5.244	30	1	HKEF	
CC1(C)CCc2cc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c3c(c2O1)CCC(C)(C)O3	95586972	LTVGLALCQISYRC-CMDGGOBGSA-N	421.493	5.698	30	1	HKEF	
C=C1CCCC(C)(C)[C@@]1(O)CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@@H]1O	96921465	LQWPUSJIVMTIIO-UJYWPTCISA-N	402.575	5.519	30	1	HKEF	
N#Cc1ccccc1NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1	169311625	KUVCVJKESKLYAQ-JOCHJYFZSA-N	421.422	5.757	30	1	HKEF	
N#C[C@H]1C(=N)N(c2ccc(F)cc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F	169689996	HEPGVKVLQWHQSM-NSHDSACASA-N	423.307	5.841	30	1	HKEF	
CCOC(=O)[C@@H](/C=N/c1ccc(C(C)C)cc1)c1ccc(OCc2ccccc2)cc1	169724989	TUXDUNOGNUPZFN-CUVDRZIWSA-N	415.533	6.438	30	1	HKEF	
Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CNC1CC1	206791283	XJSLZFZKRHRPJM-UHFFFAOYSA-N	423.520	5.417	30	1	HKEF	
COc1cc([C@H](CC=C(C)C)OCCC(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O	299825393	CKZRQKQMASLJKO-KWPRHPNPSA-N	416.518	5.090	30	1	HKEF	
Cc1cc(Br)ccc1OCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586981297	OFAZKZGMNDJABN-UHFFFAOYSA-N	410.193	5.103	30	1	HKEF	
C[C@@H](CC#N)[C@]1(c2cccc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587729096	GRAJIWAAQDPKTC-MRRFBWAASA-N	405.286	5.055	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587821656	WXKJKEPHJIDUQQ-QKLQHJQFSA-N	412.431	7.330	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C#Cc2ccccc2)cc1	587885062	UWYKWSCALXREMI-UHFFFAOYSA-N	418.323	5.104	30	1	HKEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OCc1ccccc1	587902076	IJNBMKKZKVGNLY-UHFFFAOYSA-N	406.865	5.114	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(c1cccc(C(C)=O)c1)CO2	587908843	JHNDABGXCFUVFW-UHFFFAOYSA-N	417.892	5.308	30	1	HKEF	
COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3cccc(F)c3)c3ccccc23)cc1	1772613186	INBBMHRLGGNVBT-IHJNGOQESA-N	411.476	6.133	30	1	HKEF	
C=C(c1ccccc1C)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1	1857552824	HKZNZBVXJRGZCF-GKRYNVPLSA-N	400.606	7.593	30	1	HKEF	
CC[C@H](OC)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)C=CC=C(C)[C@@H]1O[C@@H](CC(=O)O)CC[C@H]1C	2356340118	HRBJWKYIBBNOQT-IPMHCLELSA-N	422.606	5.392	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)C(=O)OC	2356680359	FVEKOPZXGWDAEL-CXSMSNRLSA-N	412.699	7.690	30	1	HKEF	
C=C(C(C)C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356736744	LRPPFRFFHFOJSL-CBCJJAKOSA-N	412.702	7.801	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCc3ccccc3[C@@H]1N2C	95577759	ANGFZTLLFSDRHV-RUZDIDTESA-N	421.585	5.642	30	1	HKEF	
C=CCc1cccc2nc([C@H]3CCC(=O)N(CCOC)[C@@H]3c3ccccc3Cl)[nH]c12	587062639	HVAFSXMYXPOGNJ-FDDCHVKYSA-N	423.944	5.039	30	1	HKEF	
CCCCCOc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cc1Br	587188860	WLAVCNANGWKROM-AWEZNQCLSA-N	412.331	6.188	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCC(=O)c1coc2ccc(Cl)cc12	587275975	IPWMYDCUJIETTK-FPLPWBNLSA-N	417.033	9.306	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(C(C)(C)C)cc2)N1	587732066	KMVLFUHIIYDUBD-FPTDNZKUSA-N	415.350	5.577	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cn3nc(N)c4ccccc4c3n2)cc1	587906599	NEDBGIUUGNRIPB-UHFFFAOYSA-N	424.891	5.194	30	1	HKEF	
Cc1sc2c(c1C)CCN[C@]21C=CC(=O)C=C1c1ccc(Oc2ccccc2)cc1	963015296	WTEWKIGLTFQPFG-SANMLTNESA-N	413.542	5.721	30	1	HKEF	
Cc1nc(Cl)c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(Cl)n1	963199462	YLEPDXRWMPDMMV-UYAOXDASSA-N	409.320	5.304	30	1	HKEF	
C[C@@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	2356444055	IQZKNNPWHIEUGO-MXDWESHFSA-N	412.614	6.438	30	1	HKEF	
COC(=O)CCC[C@@H]1CC[C@@H](C#CC=CCCCCC=CC=CBr)O1	2356551793	SIGCVFNQCARPAM-WOJBJXKFSA-N	409.364	5.462	30	1	HKEF	
CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356592749	JKNOXDGSYQSJQT-RQZMLCOOSA-N	410.686	8.153	30	1	HKEF	
CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3=C(C)[C@@H](O)C[C@@H]12)C(=O)O	2356631979	URTLRCMSNCFBBU-OINQWXFXSA-N	400.559	5.083	30	1	HKEF	
CCCCCCC[C@H](CC=CCCC(=O)NCCC[C@]12O[C@@H]1CC=C(C)C2=O)OC	2356697535	TZKDBWFPJPESAO-RQTOMXEWSA-N	419.606	5.042	30	1	HKEF	
N#Cc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccccc2C(F)(F)F)cc1	72136844	GKZWXYBILZRPKZ-UHFFFAOYSA-N	411.814	6.136	30	3	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCN2C	28822642	WXJPHGUKYWDHIA-QOCHGBHMSA-N	419.685	5.704	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](F)C[C@@H]1O	38791712	IIFRAZKORDLBOY-NKMMMXOESA-N	418.637	6.682	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCC[C@H](O)c1ncc(-c2ccccn2)o1	43450504	HMCTTYLXWCOQBU-DHSLYTQISA-N	412.618	7.808	30	1	HKEF	
COc1ccc(C(=O)c2ccc(/N=C/c3ccc(C(C)(C)C)cc3)cc2)c(OC)c1	49807744	ZOTQMTIQYIKUMI-WPWMEQJKSA-N	401.506	5.983	30	1	HKEF	
C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1ccnc1	66100760	DNNDXTAMCXBGBD-VHAQIDCJSA-N	402.281	5.133	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)c(OC)c1	70454880	YIBOXUZUHGOJRD-WUKNDPDISA-N	418.618	7.439	30	1	HKEF	biogenic,in-vitro
N#Cc1ccc(Nc2cc(Oc3c(Cl)cccc3Cl)c([N+](=O)[O-])cn2)cc1	103256911	WJKCTZYLTLJOJR-UHFFFAOYSA-N	401.209	5.704	30	1	HKEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCCC)c(OC)c1	103543588	SMVSONZWHMWUOH-OMSIWZRRSA-N	413.514	5.245	30	1	HKEF	
Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2F)cn1	224764296	GBUYVSPTIFAZID-UHFFFAOYSA-N	401.285	5.570	30	1	HKEF	
CCCCCCCCCCCCCC(=O)N1CCC[N@@+](C)(Cc2ccccc2)CC1	299847102	XFLSOGJRVBMLQA-GDLZYMKVSA-N	415.686	6.567	30	1	HKEF	
CCCCCCCc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586990806	HIAMKPGFSCCEJM-UHFFFAOYSA-N	421.540	7.332	30	1	HKEF	
Cc1cc(-c2[nH]c3cc(F)ccc3c2C#N)c(C)n1-c1ccc(Br)cc1	587632086	FCEHMDFCRDUSQQ-UHFFFAOYSA-N	408.274	6.016	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@](C)(CCC#N)c2ccccc2)N1	587733043	NEZRZZLIMZPNAL-PUCZYUMASA-N	401.323	5.425	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc(C#N)ccn3)cc2)N1	587768975	FMPUZURJMKRJQY-WHEQGISXSA-N	422.301	5.145	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1sc(-c2ccc(C)cc2)nc1-c1ccccc1	587921165	WFNSNTIUBUJDMU-UHFFFAOYSA-N	415.945	6.847	30	1	HKEF	
CCCC/C=C/c1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1	587964703	BIYHMRQOQJULPT-ACCUITESSA-N	407.396	7.268	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356337951	IZEARVDHWBTRLQ-HUMNASPRSA-N	414.674	6.814	30	1	HKEF	
COC(=O)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	2356569214	SPYDBHQUKUZVQJ-OOZFBWTNSA-N	410.598	5.912	30	1	HKEF	
C[C@]1(C=O)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1C[C@H](O)[C@@]3(C)CC[C@@]12C3	2356616890	JSIUMOXFRCJZCE-KLVJRQMDSA-N	424.581	5.185	30	1	HKEF	
C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12	2356686885	WZKZWFVXLFHXFB-SXQFFUDRSA-N	412.702	7.635	30	1	HKEF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356794032	KWNBMSBNWWKDPT-QGDVCCQKSA-N	414.674	6.814	30	1	HKEF	
C=CCc1ccc([N+](C)(C)CCC(=O)CC[N+](C)(C)c2ccc(CC=C)cc2)cc1	4475054	ASEOEGXVKNFXKD-UHFFFAOYSA-N	406.614	5.327	30	1	HKEF	
Cc1ccnc(/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)c1	4794435	YOBUPGYTSUIAFH-PKTZIBPZSA-N	410.477	5.070	30	1	HKEF	
N#CC1(c2ccccc2)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1	13674277	BPASRJTUFRIZSF-UHFFFAOYSA-N	419.572	5.834	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C1/C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O	29393782	DQENVRIDXFEYAZ-JDRANTHFSA-N	404.547	5.300	30	1	HKEF	
C=C(CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	49111990	RJRCACRXYJZOGV-RVDGZHJVSA-N	410.686	7.865	30	1	HKEF	
Cc1ccc(OCC(=O)O/N=C2\CCCCCCCCCCC(=O)OCCC2)cc1	59052061	KHTOYAJASYCOPF-NJNXFGOHSA-N	417.546	5.511	30	1	HKEF	
CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	70454547	XWHBTBBUPBKDBB-KCZXCXRESA-N	424.669	7.188	30	1	HKEF	biogenic,in-vitro
N#C[C@@H](c1ccc(F)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73388244	KDXFUZCOQLCPAH-IBGZPJMESA-N	421.834	5.032	30	1	HKEF	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](C)(C)C)cc1	95593383	AKKWBJYDDSGXHQ-UHFFFAOYSA-O	417.702	8.083	30	1	HKEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)O)[C@@H]1CCc1ccoc1	238779136	REEAMKRJVSFATG-CHOVIJNXSA-N	402.531	5.399	30	1	HKEF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	586982072	OKPHJWYFZGGMAR-UHFFFAOYSA-N	419.710	5.337	30	1	HKEF	
CC[C@H](NC(=O)c1c(N=[N+]=[N-])c(-c2ccccc2)nc2ccccc12)c1ccccc1	653863967	OYMQAUGVVSSYJA-FQEVSTJZSA-N	407.477	6.725	30	1	HKEF	
C[C@@]1(c2ccc(N=Cc3ccccc3Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962918537	IJJNJCUMILYHOH-URXFXBBRSA-N	422.887	5.092	30	1	HKEF	
C=CCC[C@@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962953641	KALJLCSMGMRPGD-QHCPKHFHSA-N	401.472	5.567	30	1	HKEF	
C[C@@H](C[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1)c1cn(C)c2ccccc12	963196411	WVEUDHDTHMGFOR-WSZKRTDOSA-N	419.572	6.536	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)CO	2356285225	TZDOBCZHGBGJLS-UHFFFAOYSA-N	412.655	6.481	30	1	HKEF	
C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	2356380347	BNJAEYBJKIOONR-ZWPFISNSSA-N	424.713	7.801	30	1	HKEF	
C=C(C)[C@@H]1C[C@H](O)[C@]23CC[C@]45C(=O)O[C@]12[C@]34CC[C@@H]1[C@]2(C)C=CC(C)(C)[C@@H]2CC[C@]15C	2356599506	CGJBZZJDYHXUIM-OFPOFDHUSA-N	422.609	5.434	30	1	HKEF	
CC(C)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	2356628992	OCEMQHKUYOWWJB-JHYJJBOZSA-N	410.642	6.798	30	1	HKEF	
C=CC(C)(C)c1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O	15121000	FAZILTFMKCGRKR-NRFANRHFSA-N	424.493	5.188	30	1	HKEF	biogenic
CCCC[C@]12Cc3c(ccc4ccccc34)[C@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O	36379255	RHQFOKAZXDDBGQ-BDYUSTAISA-N	410.469	5.704	30	1	HKEF	
C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	39374368	ZMXYZGGHZJZSCJ-XWXSNNQWSA-N	400.647	6.280	30	1	HKEF	
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12	40164336	KJKIIUAXZGLUND-GHUOBWAJSA-N	412.658	6.756	30	1	HKEF	in-vivo
CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1	49757430	PWJXRFMNTHWART-HPNDGRJYSA-N	424.585	7.569	30	1	HKEF	
[N-]=[N+]=Nc1cc(/C=C/C(=O)O)ccc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1	73197475	IKQPKHKEJJELGR-QHHAFSJGSA-N	415.493	6.567	30	1	HKEF	
CCCCCCCCCCCCCCCCOS(=O)(=O)CCC[N+](C)(C)C	115694252	LWZFKSNLDRIDPO-UHFFFAOYSA-N	406.697	5.910	30	1	HKEF	
CC(C)=CC[C@@H]1C[C@]2(C)C(=O)C(C(=O)C(C)C)=C(O)[C@@](CC=C(C)C)(C2=O)C1(C)C	238747325	OBDNMPSJTNWMIZ-IHMJZKOGSA-N	414.586	5.927	30	1	HKEF	
COC1=C(OC)[C@H](O)[C@H](C/C=C(/C)CC/C=C(/C)C/C=C\C(C)(C)OC)[C@@H](C)C1=O	238785953	KHLSTGAGUBFXRF-CKFZUWOBSA-N	420.590	5.121	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(Cl)c1F	587894695	WDTJXEVRCWGHQK-UHFFFAOYSA-N	405.083	5.150	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1O[C@H](C(=O)O)c1ccccc1	587916493	LELRUMPINDJEDD-QFIPXVFZSA-N	410.828	5.092	30	1	HKEF	
C[C@]1(c2c(Cl)cccc2[N+](=O)[O-])c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963188162	AEOVCMIRCJQWQL-LADGPHEKSA-N	417.896	5.635	30	1	HKEF	
Cn1nc(C(F)F)c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1Cl	963193728	LOBUUQNPTINFMZ-YLJYHZDGSA-N	412.871	5.223	30	1	HKEF	
CCCCC[C@@]1(c2ccc(O)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196826	RNEGLVLWUKIQOU-WUFINQPMSA-N	410.561	6.339	30	1	HKEF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCc3ccccc3)cc1OC2(C)C	1857650530	DDDWBLNFJLSGSY-KOONVYFQSA-N	419.565	6.377	30	1	HKEF	
C=C(CCCC(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356394439	CFOXQEZGDCZKBP-DEKGZZTFSA-N	410.686	7.987	30	1	HKEF	
C=C(CCCC(C)(C)O)[C@H]1CC=C(C(=O)OC)CCC=C(C)CCC=C(C)CC1	2356684916	XZCDHJHKPRCMJX-HSZRJFAPSA-N	402.619	6.836	30	1	HKEF	
CCOC(=O)[C@H](C)C[C@H]1[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC[C@@]1(C)C=O	2356735619	NGQWAZRDNKKWRQ-ASUPFCEESA-N	404.635	6.440	30	1	HKEF	
O=C(O)CCCC#CC=CCCCCC=C(Br)C=CBr	2356735953	VDRFUGQYPWWVGI-UHFFFAOYSA-N	404.142	5.549	30	1	HKEF	
C=C(C)[C@H]1Cc2c(O)cc(O)c(C=O)c2[C@@H]1c1c(O)c(Cl)c(C)c(Cl)c1OC	2356789238	DBCXEFKSOPPSEW-QLJPJBMISA-N	423.292	5.120	30	1	HKEF	
C=C(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356805989	ZYTBXNAKIWUFKQ-BMKGGHRASA-N	424.713	7.801	30	1	HKEF	
CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1CC	73331918	ULGYLIIHFCGDFU-DZHGSHHNSA-N	405.926	5.199	30	3	HKEF	
CCCCCS[C@@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	40421265	MBTXYJDTLGOCMH-FQEVSTJZSA-N	402.556	5.658	30	1	HKEF	
C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1O	71331544	PHBWZXJQJLPZNA-YBJDMEARSA-N	417.299	5.445	30	1	HKEF	
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21	110786372	KYYRJIBWNZAJDQ-DCQFBPILSA-N	422.641	5.363	30	1	HKEF	
O=C(O)CCCCCCCC#CC#CCCCC/C=C/C#C/C=C/Br	205978984	PGMBLPKDWMBTOE-NNKGRWTESA-N	403.360	5.837	30	1	HKEF	
CC(C)[C@@H]1CCC2=C1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O	255222871	KLTLHPPOKSEAFC-AQWYDMDASA-N	424.669	6.878	30	1	HKEF	
N#Cc1cc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2cc1C(F)(F)F	587136740	LJNSCSOOTJXKRC-UHFFFAOYSA-N	418.575	5.675	30	1	HKEF	
Cc1cc(C#Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-]	587261539	CQTNICZGRIZHDM-UHFFFAOYSA-N	413.277	5.217	30	1	HKEF	
C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OCC)c1OC(C)C	587487986	WZMYPSHQOZIIQU-QHCPKHFHSA-N	424.537	5.966	30	1	HKEF	
COc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1	587883238	BUWVIRZEAWADCB-UHFFFAOYSA-N	424.327	5.379	30	1	HKEF	
Fc1cccc2c1[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCC[C@H]1C2	963111520	OPCJTWPQPLGLKE-UGSOOPFHSA-N	403.341	5.973	30	1	HKEF	
CC(C)(O)C#Cc1ccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963190951	GGMJCNSAWQFVTN-RRPNLBNLSA-N	406.529	5.021	30	1	HKEF	
O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1cc(Cl)cc(Cl)c1	1857762551	IHWFQLPSJKRVBC-LZYBPNLTSA-N	409.268	6.035	30	1	HKEF	
CCCCC=CCCCCCCCCCCC[C@@H]1C[C@@H](O)C2=C(CCCC2=O)O1	2356638975	ZKQDSWOXVBOFMZ-ISKFKSNPSA-N	404.635	7.181	30	1	HKEF	
CCCCCCCCC=CCCCCCCCCCCCCCc1ccc(C=O)[nH]1	2356786460	ASJGAAQLJXPJSH-UHFFFAOYSA-N	415.706	9.358	30	1	HKEF	
Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2-c2ccccc2)c(C)c1	5930565	QWCPXRJTQSFQIA-UHFFFAOYSA-N	405.505	6.428	30	1	HKEF	
Cc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(C[C@@H](c3ccco3)CC1=O)N2	43060099	GNGGHMGWVRDRIC-JBEBIEQOSA-N	422.887	6.360	30	1	HKEF	
CCCCCCCCCCCCCCCCN(CC(=O)O)c1ccc(C(=O)O)cc1	43599118	SHPHIPQMEZDTPT-UHFFFAOYSA-N	419.606	6.757	30	1	HKEF	
N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CC=CC2)cc1Cl	58576098	YCKDTVBNNCDGQE-REWPJTCUSA-N	417.896	5.031	30	1	HKEF	
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100881086	POYSCMLGQBFZGD-TZKPNNMWSA-N	416.602	5.508	30	1	HKEF	
CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2cccnc2)/C1=C(/O)OC(C)C	103995513	IJDDNWKMMXKMAG-SJWSHXFESA-N	402.494	5.235	30	1	HKEF	
CCCCCCCCCCCCCCCC(=O)NCc1ccc(OC)c(OC)c1	238757808	LVPBNUHMEAUHHS-UHFFFAOYSA-N	405.623	6.801	30	1	HKEF	
C=C(CC)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	255284456	YHKITOFUTXJCMV-IXYIQBSLSA-N	412.702	7.945	30	1	HKEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#Cc3ccccc3)c2)N1	587817695	DQIVWKUPDSAOME-GYCJOSAFSA-N	420.325	5.612	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c2cccnc12	587911777	QVXMKOQRBXIULD-UHFFFAOYSA-N	408.885	5.644	30	1	HKEF	
CCOC(=O)c1cnc2c(C#Cc3cc(Cl)ccc3OC)cccc2c1Cl	587911872	VUAAWJPRYSAQRB-UHFFFAOYSA-N	400.261	5.127	30	1	HKEF	
CC(C)c1cc2c(cc1C(=NO)c1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2	1772649729	VPGJTNXUVNGKLD-XSBVVTFOSA-N	419.565	6.132	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=C(CC[C@H](O)C4)[C@H]3CC[C@@]12C)C(C)C	2356490420	HUHVQOIQUCPRHD-ZCNKCZQISA-N	400.647	6.280	30	1	HKEF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@@]21C	2356624786	OZJGJSHDHAGQJH-FVLSFGQRSA-N	400.647	6.568	30	1	HKEF	
COc1cccc(-c2c3c4c(cc(C)cc4n2-c2cccc(C)c2)C=CC3=O)c1CO	2356836338	KZTINOJOKALWSZ-UHFFFAOYSA-N	409.485	5.625	30	1	HKEF	
C=C1[C@H]2CC[C@]3(O2)[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@]4(C)[C@@H](C(C)C)CC[C@H]4[C@]2(C)CC[C@]13C	39107352	XOBFLGLRWURRDQ-RZBGFTHWSA-N	424.713	8.185	30	1	HKEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1CCc2cc(O)ccc2C1	42923403	DUNTVDFXZKOAKK-HHHXNRCGSA-N	415.706	8.101	30	1	HKEF	
C=CC(C)(C)c1cc2c(OC)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@@H]1O[C@H]31	43070823	XDQCLLKHRXAJJW-NHCUHLMSSA-N	410.510	5.340	30	1	HKEF	
N#Cc1ccc(OCCCN2CCC([C@@](O)(c3ccccc3)C3CCCC3)CC2)cc1	98208255	QBITUTDDFZQXDO-HHHXNRCGSA-N	418.581	5.117	30	1	HKEF	in-vitro
CCCCS[C@H]1CCc2ccc(/N=C/N3CCc4cc(OC)c(OC)cc4C3)cc21	101118098	FRMIPKWMBQUOCY-AUXZNKLVSA-N	424.610	5.943	30	1	HKEF	
CCCCCCCCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)/C2=N\NC(N)=S	101158977	BFMPTQPLFQRISW-VCKOAYRMSA-N	419.723	7.093	30	1	HKEF	
CCCCCCCC/C=C\CCCCCCCc1cc(O)c(C)c2oc(=O)ccc12	139446921	YGQZLNFANFBVPJ-KHPPLWFESA-N	412.614	7.997	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]2(C)[C@H]1Cc1cc2ccccc2[nH]1	139503370	QZAFQNYKKMCQDD-WNUYLXMCSA-N	405.626	7.207	30	1	HKEF	
CCCCCC/C=C\CCCCCCCCCCCc1cccc(O)c1C(=O)O	140210003	HYZCSKMGTPVVBB-FPLPWBNLSA-N	402.619	8.061	30	1	HKEF	
CC(C)/C(=N/c1ccnc2cc(Cl)ccc12)NC1CCN(Cc2ccccc2)CC1	299861978	MHNODYWFLUDWMV-UHFFFAOYSA-N	420.988	5.828	30	1	HKEF	
N#Cc1cccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12	587161057	LPLDFEFBSQRADB-UHFFFAOYSA-N	409.218	5.190	30	1	HKEF	
CCCCCCCCc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587207388	SDAFSKASCUVBKW-UHFFFAOYSA-N	419.568	8.016	30	1	HKEF	
N#CC[C@]1(c2ccc3ncccc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350807	YDBZDJJSGDXBFE-AZGAKELHSA-N	424.431	5.248	30	1	HKEF	
Cc1cccc([C@]2(C[C@H](C)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587729506	CSIPXGFLBZNMSW-ZSDSOXJFSA-N	401.323	5.224	30	1	HKEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2cccc(C#N)c2)N1	587732682	MFTPTWJXFSSXDU-FATZIPQQSA-N	421.313	5.750	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1C(F)(F)F	587892974	QHSMAXWZZCGKFX-UHFFFAOYSA-N	420.645	5.376	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(NC(=O)OC(C)(C)C)ccnc2c1	587907656	QXOYBRWYKCCNTM-UHFFFAOYSA-N	408.885	5.644	30	1	HKEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C(C)C)[C@@H](c1ccccc1)N2C	653735429	DFFDKRZSZRYYMY-VWLOTQADSA-N	423.601	6.104	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3[C@@H]4C=CC(O)=C[C@H]4CC34CCCC4)s2)s1	2356374497	XRZSJKTVNHDKOE-QUZZAMIASA-N	420.599	6.855	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356434039	BTBRBCIRTOKWDH-SITMHDBTSA-N	414.718	7.881	30	1	HKEF	
C=C(CC[C@]1(C)C(C)=CC(=O)C[C@H]1C)[C@H](O)CCC(C)=CCCC1=CC(=O)OC1	2356654075	WKRZIWIETCWPTL-QFZRFWILSA-N	400.559	5.235	30	1	HKEF	
C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=CC(=O)C1)N(CCc1ccccc1)C3=O)C2(C)C	2356728617	PHUAYLJMFGOQPC-WIOPSUGQSA-N	417.593	5.818	30	1	HKEF	
CCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)NCC(C)C	2356788974	CSQZKNKNYLLIEO-UHFFFAOYSA-N	402.623	6.113	30	1	HKEF	
O=c1c2ccccc2nc(Nc2cccc(Cl)c2)n1/N=C/C=C/c1ccccc1	1660470	SIYRQDMKYIPYJX-WGXYEJQQSA-N	400.869	5.341	30	1	HKEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)cc(F)c2)cc1	72180788	YYHYFKANFFZFCD-UHFFFAOYSA-N	415.465	5.108	30	1	HKEF	
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2cccc(Cl)c2)cc1	95556213	FTUKXVZQJYUFOE-UHFFFAOYSA-N	412.876	5.220	30	1	HKEF	
Cc1cccc(Cn2c(O)c(/N=N/C(S)=N/c3ccccc3F)c3ccccc32)c1	101599608	XNFRVCICTVIBTG-CYYJNZCTSA-N	418.497	6.544	30	1	HKEF	
C=C1[C@H](OC(=O)c2ccccc2)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	238776700	IUVROZVEVDWZSZ-AJRLTVPLSA-N	422.565	5.876	30	1	HKEF	
N#Cc1ccc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc2c1	587031353	QRIIRBYIYLWGJS-UHFFFAOYSA-N	418.909	5.557	30	1	HKEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(C#N)cc2)N1	587735007	UICIJSGNQWATEM-WNSKOXEYSA-N	421.313	5.286	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(C(OC)OC)c1	587902045	GUJSOOPTJFMEDK-UHFFFAOYSA-N	422.908	5.619	30	1	HKEF	
COc1cccc([C@]2(c3ccc(C#N)cc3)NCCc3cc(-c4ccccc4)ccc32)n1	962664566	OQMSFFFRQMETPF-MUUNZHRXSA-N	417.512	5.066	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccnc1N1CCCCC1	963194030	MWPKDIHFLIKCSS-CLJLJLNGSA-N	408.549	5.284	30	1	HKEF	
N#Cc1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1	1857652968	FSRASBZAZXIVFM-JOCHJYFZSA-N	415.474	5.237	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC)C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C)C(C)C	2356405990	JYFFGOKGYAJZFI-IAKUGWOOSA-N	414.674	6.934	30	1	HKEF	
CC(=CCC1=CC(=O)C=C(C)C1=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	2356645959	KUDHDCJQLSZICW-YADHBBJMSA-N	400.647	7.786	30	1	HKEF	
C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H]1O	28568526	UHMPCVGLSKFXHR-SMUDKNICSA-N	416.646	5.705	30	1	HKEF	
CCCC(=O)O/N=C(/C)N1N=C(C)C[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	40392743	KDJMBGQUGRDAQJ-FXTYVIBOSA-N	411.477	5.204	30	1	HKEF	
Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1	43066809	WUNMBKZCFMYMGS-TVCBXBRYSA-N	413.561	6.961	30	1	HKEF	
CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCC)cc1	43411750	AWTNVAHLZDAGBA-GHVJWSGMSA-N	402.619	7.733	30	1	HKEF	
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3=CCCC3)nc2c1C#N	64528032	HGOZCRATXMHVRB-FQEVSTJZSA-N	412.537	5.383	30	1	HKEF	
N#Cc1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1	71329740	BOXGTSUIOAZELR-UHFFFAOYSA-N	415.626	7.291	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CC[C@H]1CC[C@H](CCCCCCCCC)C1	102186683	QIOAXSCBIPZQIO-NGDRWEMDSA-N	420.810	11.271	30	1	HKEF	
Fc1cc(F)c(-c2c(F)nc3nccnc3c2N[C@@H](C2CC2)C(F)(F)F)c(F)c1	103171112	PABVHZQAKJFYIL-HNNXBMFYSA-N	416.300	5.001	30	1	HKEF	
N#C[C@@H](C(=N)Sc1cccc(Cl)c1)[C@@H](C#N)C(=N)Sc1cccc(Cl)c1	169715846	GGTJXVVWVXPQEP-HZPDHXFCSA-N	419.362	6.112	30	1	HKEF	
CC[Si]1(C#C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)CCCCC1	195475338	UIISSPZGVWDDIS-IONQDRQYSA-N	422.685	6.175	30	1	HKEF	
C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(OC)c(O)c4oc13)C=CC(C)(C)O2	238740554	JPRYBVHCPBGQRZ-UHFFFAOYSA-N	408.450	5.014	30	1	HKEF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(C#Cc3ccccc3)[nH]c12	587953636	OFGSSAZPEQLVSY-UHFFFAOYSA-N	423.369	5.373	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC(=O)C(F)F)c1cccs1	963199826	ZIABMMRBQOHPGG-HYBUGGRVSA-N	422.500	5.339	30	1	HKEF	
CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3[C@H]4C=CC(O)=C[C@@H]4CC34CCCC4)s2)s1	2356374495	XRZSJKTVNHDKOE-ICPLQIHGSA-N	420.599	6.855	30	1	HKEF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356473660	MLAIIMMDMSUHSS-JEHXDYKXSA-N	412.658	6.590	30	1	HKEF	
C=C(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356523229	KUBUYQLXGHBHRJ-YTMGNKDFSA-N	424.713	8.377	30	1	HKEF	
C=C[C@@H](C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356544571	UMHJCXIQRFCNLE-PJAOAAFWSA-N	414.718	7.881	30	1	HKEF	
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@H]2CC[C@]2(C)[C@@H]3C[C@](C)(O)C(=O)C[C@]3(C)CC[C@]12C	2356552187	HUGSDBQSSIZJPG-IZISMQPMSA-N	422.565	5.147	30	1	HKEF	
CC(C)CC(=O)C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C	2356799949	PMUAVWSVFAHDMD-FQKVTASJSA-N	424.669	7.022	30	1	HKEF	
O=C(Nc1ccc(C2=CN(Cc3ccccc3)CCC2=O)cc1)OCc1ccccc1	61969194	COFIYARQVLLCFB-UHFFFAOYSA-N	412.489	5.251	30	3	HKEF	
CCCCCCCCCC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C	66259780	KWADBPXBKYTKDT-NRFANRHFSA-N	400.515	5.559	30	1	HKEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)[C@@H]2SCCS[C@H]2C1=O	102979101	AXFPIUJESBLGJQ-FBWXZWRSSA-N	404.641	5.471	30	1	HKEF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118937312	HYALICAWDSDCPS-XRZCKZFASA-N	412.658	7.022	30	1	HKEF	endogenous,in-man
CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC=O	238736063	YNRKGFWLRLJWJB-SNHMSHGASA-N	412.702	8.089	30	1	HKEF	
CCCCCCCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587400739	OANXJNMKEPYHKA-HSZRJFAPSA-N	411.542	6.032	30	1	HKEF	
CCCCCCC[C@H](C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)SC	587839386	GWRZXZXPENULKK-AKCHCHLHSA-N	416.444	6.646	30	1	HKEF	
CCOC(=O)c1cnc2c(C)cc(C#Cc3cc(Cl)ccc3OC)cc2c1Cl	587909067	PAXVTXYGWMWNOO-UHFFFAOYSA-N	414.288	5.435	30	1	HKEF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CC#N)C1(C)CCCCC1	961776232	LDVZUKGWNXUDRG-SANMLTNESA-N	423.601	5.917	30	1	HKEF	
CC(=O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1	1857641597	LLCHDQNYCPOPCK-NSCUHMNNSA-N	400.449	5.875	30	1	HKEF	
CCCCCCCC=CCCCCCCC[C@H]1CC1=CCCC=CCCCC(=O)O	2356471705	WOKKKNCLWMNQRB-SANMLTNESA-N	416.690	9.171	30	1	HKEF	
CCC(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)=C(C)C	2356638644	MQOKIHKMLGKPIT-XUUIAZDISA-N	410.686	8.297	30	1	HKEF	
CC[C@H](C)C=C(C)C=CC=CC=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O	2356643255	MBPKWWNMUUTTPP-KRWDZBQOSA-N	421.493	5.008	30	1	HKEF	
C=C(C)[C@@H]1C=C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12	2356680231	AEIPVOSDIYYPJI-ZWPFISNSSA-N	424.713	7.801	30	1	HKEF	
Cc1cccc(C)c1N=CN1c2ccccc2-n2cccc2[C@@H]1c1ccc([N+](=O)[O-])cc1	263590253	DJUFWCMWNTYJGJ-SANMLTNESA-N	422.488	6.272	30	3	HKEF	
CC(C)Cc1cc(N/C(=N\c2nccs2)NC2CCCCC2)c2ccccc2n1	26149765	XTKMPEATVOCSKS-UHFFFAOYSA-N	407.587	5.912	30	1	HKEF	
COc1ccc(CCN(C)[C@@H](C)Cc2ccccc2C#Cc2ccccc2)cc1OC	27713685	MEIPFPAOJCLCEZ-QFIPXVFZSA-N	413.561	5.209	30	1	HKEF	
CCCCCCCCCCCCCCCC[C@@H]1C[N+](C)(C)CCO[P@@](C)(=O)O1	36338615	CKDKKQUAOZZVAI-QDPGVEIFSA-N	418.623	7.173	30	1	HKEF	
CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@H]1OCCCCCC(=O)O	49872287	MFDSWSATIADLPG-OZXSUGGESA-N	418.618	6.476	30	1	HKEF	
N#C[C@H](c1ccc(Cl)cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73353268	WKQJCKSTJFVMIR-HXUWFJFHSA-N	420.299	5.407	30	1	HKEF	
CCCCCCCCCCCCCC(=O)N(C)CCC[N+](C)(C)Cc1ccccc1	96906274	KUJAVEMXPBBEOA-UHFFFAOYSA-N	417.702	6.813	30	1	HKEF	
N#Cc1ccc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cc1	103232470	JEQFEWYKPONMMU-UHFFFAOYSA-N	422.454	5.779	30	1	HKEF	
Cc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc(C)c1Oc1ccccc1C#N	146033810	WWYUNIPTYCZXCK-UHFFFAOYSA-N	405.542	5.006	30	1	HKEF	
CC(C)CCOCC[C@@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253638283	OJIDHJLYRQQCMJ-XQRPTLQOSA-N	416.602	5.364	30	1	HKEF	
C=C1C[C@@H]2[C@H](CC[C@]3(C)c4nc5cccc6c5c(c4C[C@@H]23)CC6)[C@@]2(C)C=CC(=O)C=C12	587215523	PUDKPJBMWZWKOE-KDLAHYTFSA-N	407.557	5.821	30	1	HKEF	
Cn1cc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cn1	587625550	DXPMOFHNLYCGAG-UHFFFAOYSA-N	411.252	5.108	30	1	HKEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](C)CC[C@@H]2C(C)(C)S)N1	587844701	OSQXMNLTQVKZLE-GTHVPZFQSA-N	400.401	5.462	30	1	HKEF	
N#CCCCCCC[C@@H]1CCC[C@@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1	962701828	HBUXOYMDOXEVCM-DNRQZRRGSA-N	414.634	6.439	30	1	HKEF	
CCOC(=O)C[C@@]1(CC2CCC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963207448	QPFYJNGYFVRNKC-RSXGOPAZSA-N	402.538	5.148	30	1	HKEF	
C#CCON=C(CC)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O	1772589715	MIRFPSSEAYRLSU-LGPLSSKUSA-N	409.570	5.669	30	1	HKEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356455655	CGPZMGRJXFVBDD-PKMXZMPBSA-N	412.658	6.734	30	1	HKEF	
C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@](C)(O)C[C@@H](O)CC(C)C	2356589693	PFGAVEWICNHWDW-WTYWGGPZSA-N	416.646	5.705	30	1	HKEF	
COc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(=O)C=Cc1ccccc1	2356646784	PKNGEQDEJRDPJZ-UHFFFAOYSA-N	406.522	6.238	30	1	HKEF	
C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@@](C)(COC(=O)CC(=O)OCC)CCC[C@@]23C)C1	2356699888	MTTVVGISHSIUDB-RKCSPIRTSA-N	402.575	5.618	30	1	HKEF	
Cc1cc(Br)cn2c(Cc3ccccc3)c(-c3ccc(C#N)cc3)nc12	72122068	HSGYAXXIQXJVIG-UHFFFAOYSA-N	402.295	5.535	30	3	HKEF	
N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)c2csc3ccc(C(=N)N)cc23)cc1	14950975	XFQIFKVQLRRJBF-OAQYLSRUSA-N	424.529	5.022	30	1	HKEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C(=O)OC)ccc1OCC=C(C)C	38346981	LLZRFIAZMYTVEN-JLGHAOBZSA-N	424.625	7.160	30	1	HKEF	biogenic
C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@@]23CC[C@@]2(CC[C@@H]4CCC[C@@]45CCC[C@]25O)C3)C1	85550094	PICKXHSOOYKZFV-CWKSBNIQSA-N	420.681	7.907	30	1	HKEF	biogenic,in-vitro
COC1=CC(=O)C(O)=C(CCCCCCC/C=C\CCCCC/C=C/C(=O)O)C1=O	85773140	JHIASQUVYZBQHP-ZOVPFGTQSA-N	418.530	5.359	30	1	HKEF	
Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)n1	96271607	MKFLYMXZCQWWHO-UHFFFAOYSA-N	421.522	5.287	30	1	HKEF	
C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	103173840	JVQNVPQGUYDNCV-OMGAKLSOSA-N	412.562	6.176	30	1	HKEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(COC(=O)/C(C)=C\C)C(=O)O)[C@@H]2CC[C@@H]1C3	238733282	RUTIDNHIYRZGQA-BILBVDMOSA-N	400.559	5.530	30	1	HKEF	
CC(=O)C(=C1SCCCS1)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587101188	FAWSNJGCGGVQJB-UHFFFAOYSA-N	417.555	5.882	30	1	HKEF	
C#CCOc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1	587363628	RRIBCJFMXSVULH-UHFFFAOYSA-N	405.453	6.336	30	1	HKEF	
C=CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587801509	LBZLKDGRZZVFLF-LRTDBIEQSA-N	420.322	5.175	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1Oc1ccccc1	587875301	RCERLQXMFXAOTP-UHFFFAOYSA-N	424.327	5.691	30	1	HKEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cncc(C)c2[nH]1	587964590	DMFXPOVGEXQYLQ-LSIJGYGBSA-N	407.602	6.203	30	1	HKEF	
C#CCOc1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1	653773213	WLSQHBJZKPAIOH-OAHLLOKOSA-N	400.507	5.247	30	1	HKEF	
CC1=CC(=O)C2=C(C[C@H]3[C@@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C1=O	2356462021	CCDPFNRYKYEVHN-XDZXKCBDSA-N	410.598	5.421	30	1	HKEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)[C@H](C)CC)CC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3	2356498340	RZUKUOKYXWCZTL-UNNIFRIMSA-N	402.575	5.608	30	1	HKEF	
CCCCCC=CCCCCCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O	2356558785	LZEAIEMZXDHOKL-DEOSSOPVSA-N	420.634	6.909	30	1	HKEF	
CC(C)[C@@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1	2356795155	IJWJUZNRYAPRKH-ALQMLUSFSA-N	414.674	6.768	30	1	HKEF	
CCCCCCC1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCC#N	4213936	KGUJRMZGKMMZBA-ZEQRLZLVSA-N	403.526	5.397	30	1	HKEF	
Clc1ccc(CC/N=C2\N=C(NCCc3ccc(Cl)cc3)c3ccccc32)cc1	26672330	GRQFDMBWWXAYPS-UHFFFAOYSA-N	422.359	5.575	30	1	HKEF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CC(C)(C)CC2=O)C(C)(C)CCC1	27882359	BKPKYGVFSWXWLQ-NXPQBZOXSA-N	406.610	7.403	30	1	HKEF	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O	38215710	OFHCOWSQAMBJIW-RQNDNFTFSA-N	400.647	6.590	30	1	HKEF	
N#Cc1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1	40956241	ZCBPOKGVMMAGFY-UHFFFAOYSA-N	404.517	5.476	30	1	HKEF	
COc1ccc(C(=O)C[n+]2ccn(-c3ccc(-c4cc5ccccc5o4)cc3)c2)cc1	84596798	XTGXZNKEXFTJRW-UHFFFAOYSA-N	409.465	5.070	30	1	HKEF	
CC(C)=CCC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1	138250840	YCNIACRSUOOPLQ-ULHKSIKBSA-N	410.598	7.163	30	1	HKEF	
CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)[C@H](C#N)[C@H]1c1ccccc1Cl	169724048	KRKBDXPLIZQKNC-PKOBYXMFSA-N	413.304	5.666	30	1	HKEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	261519370	JMTGPYQQNHOZAL-VFHVBYDTSA-N	414.630	5.459	30	1	HKEF	
C[C@H](Oc1ccccc1)C(=O)ON=C1CCCCCCCCCCC(=O)OCCC1	472802959	XBINFRKTGGEYAM-FQEVSTJZSA-N	417.546	5.591	30	1	HKEF	
CCCCCCCCOc1cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2cc1Br	586898806	KRZPSWKQBANQQJ-IYBDPMFKSA-N	423.395	6.083	30	1	HKEF	
CCCCCCCCCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446014	RIJTZPDIHNURQX-YWEHKCAJSA-N	420.593	7.259	30	1	HKEF	
CCCCCCCCOc1cc2nc(CC(=O)OCC)[nH]c2cc1Br	587777567	RMIGEAUFNPEMCE-UHFFFAOYSA-N	411.340	5.170	30	1	HKEF	
CC(C)(C)C(=O)/C=C(/CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(C)(C)C	587875237	PNASUBZUXFFYHH-VKAVYKQESA-N	422.396	5.633	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1	587906883	XQFPYEWMIANBNP-UHFFFAOYSA-N	413.860	5.662	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@H]2c1ccc(Cl)cc1	963195084	OLLGBGVVTQVTNK-OYUWMTPXSA-N	412.964	6.626	30	1	HKEF	
CC(=CCCC(=CC(=O)O)C(=O)O)CCC=C(C)CCC1=C(C)C(=O)CCC1(C)C	2356306946	LMALXPWBVHRNPU-UHFFFAOYSA-N	416.558	6.021	30	1	HKEF	
CC(C)CCC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC[C@@H]4[C@H](CO)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356803633	XHGCPIJZKCGPSZ-RCPMBPGNSA-N	400.647	6.425	30	1	HKEF	
CC(=Nc1ccc2ccccc2c1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356848636	PGZMKHGXDVSSQQ-UHFFFAOYSA-N	404.469	5.990	30	1	HKEF	
Cc1ccccc1CO[C@@H](c1ccc(C#N)c(-c2ccccc2C)c1)c1cncn1C	28354376	OSUJGMDXLAQUFC-MHZLTWQESA-N	407.517	5.882	30	1	HKEF	
CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC	43242463	ZKARBSXYKNMUMW-JOCHJYFZSA-N	414.651	5.649	30	1	HKEF	
C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2	53122853	OLTHFAIHFDAJGG-UHFFFAOYSA-N	422.572	5.144	30	1	HKEF	
CC1(C)Cc2c(ccc(C(=O)/C=C/c3ccc(Cl)cc3)c2OCc2ccccc2)O1	84709300	IIKSBWRNCOHVRO-GXDHUFHOSA-N	418.920	6.529	30	1	HKEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COC2CCCCC2)[C@@]13C(=O)O	101342897	HTRPCIRAWLKKNR-KHRIJMBFSA-N	414.586	5.260	30	1	HKEF	
CCCCCCCCCCCCCCCCNc1c(NCCN(C)C)c(=O)c1=O	103244122	YPTTVHATSJIIKC-UHFFFAOYSA-N	407.643	5.149	30	1	HKEF	
C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccccc1OC(C)C	104071123	OKGSLMHHAUKVGH-JOCHJYFZSA-N	409.526	5.647	30	1	HKEF	
CCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCCCC	169622746	FMNAUXVUDBCPGY-FRXPANAUSA-N	422.826	11.517	30	1	HKEF	
N#Cc1cccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc12	586984558	SOOFJYQKPRCABP-UHFFFAOYSA-N	417.266	5.116	30	1	HKEF	
Fc1c(F)c(F)c(/C=C\c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c(F)c1F	587134575	MZPLWHQNQSFIOT-UPHRSURJSA-N	412.667	6.101	30	1	HKEF	
Fc1cc2c(c(Cc3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)c1)OCOC2	587171514	NSPINHKOUAEXJI-UHFFFAOYSA-N	420.284	5.197	30	1	HKEF	
C[C@@H]1CC[C@H](C(C)(C)S)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587371360	CCKUPUFWOMYRQE-QGVJFDGQSA-N	414.542	5.774	30	1	HKEF	
CC(C)O[C@H]1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587884028	BOBGNWSMIDBSHA-QFIPXVFZSA-N	416.348	5.116	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CC(F)(F)C2(Cl)Cl)cc1	587914959	JJLRPCDGDJNYHO-MRXNPFEDSA-N	401.667	6.045	30	1	HKEF	
C=CCc1ccc(Oc2cc(CC=C)c3c(c2O)O[C@@]2(C)CC[C@@H](C(C)C)[C@@H]3C2)cc1	653794459	WRCBPJQERBBJNP-LXWOLXCRSA-N	418.577	7.332	30	1	HKEF	
C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](OC(=O)C(C)C)CC[C@]2(C)[C@H]1CCc1ccoc1	2356643822	HKQIXOUMCBRAQG-XQSLWGCJSA-N	416.558	5.342	30	1	HKEF	
Cc1ccc(C(NNc2nc3ccccc3s2)=C2C(=O)c3ccccc3C2=O)cc1	104052486	ZULVXJVTGPUJML-UHFFFAOYSA-N	411.486	5.012	30	3	HKEF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@H](C)CCCCC#N)CC[C@@]21C	13862223	HBOGBIAZEPOTOR-VRDMURQYSA-N	417.678	7.702	30	1	HKEF	
Cc1cc(/N=C(/Nc2nc3ccccc3s2)NC2CCCCC2)c2ccccc2n1	26161534	HAAXLHAKHHOHKB-UHFFFAOYSA-N	415.566	6.175	30	1	HKEF	
COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1	28952907	VUQMYHHPJSYQNN-XUZZJYLKSA-N	421.500	5.662	30	1	HKEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H]2OC2(C)C)C[C@@H](O)C[C@@H]1O	38791684	KKTRVVGATGKEFQ-UKBUZQLGSA-N	414.630	5.721	30	1	HKEF	
Cc1nnc([C@@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C	43014191	VKSMLNHYTWNWSP-CYBMUJFWSA-N	400.313	5.070	30	1	HKEF	
CCCCCN(CCCCC)C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573560	GTGPLQHNKGTKFI-UHFFFAOYSA-N	418.344	5.804	30	1	HKEF	biogenic
CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(Cl)cc1)N(C)[C@@H]2c1ccc(Cl)cc1	71296968	MERRGCJZOICWHL-ZIEJVCCYSA-N	403.353	6.140	30	1	HKEF	
C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	119251974	RCXORQWZHHYMBR-ORNPOPFISA-N	424.713	8.233	30	1	HKEF	in-man
C[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	169300371	FEXMHMRSMKNKLG-ASABFQTLSA-N	414.505	6.012	30	1	HKEF	
C=CCc1cccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c12	587232598	VENLRUFSRXWHQN-UHFFFAOYSA-N	404.514	5.256	30	1	HKEF	
C[C@H](C#N)C[C@@]1(c2cccc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587728573	FJNHHOMCUFAPIY-RDXCRGQUSA-N	405.286	5.055	30	1	HKEF	
COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)cc(C(F)(F)F)c1	587913972	QYQRVYLHOMFYQV-UHFFFAOYSA-N	416.826	6.346	30	1	HKEF	
Cc1c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cnn1-c1ccc(F)cc1	963198957	XDXVTDVGAZRYDA-SXOMAYOGSA-N	422.507	5.532	30	1	HKEF	
C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](OC(=O)C=Cc3ccc(OC(C)=O)cc3)[C@@H]12	2356467353	NODAOWXEWQRHNU-URBBEOKESA-N	410.554	5.966	30	1	HKEF	
C=C[C@H](CO)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O	2356476284	GVLOROQHCGSUDI-ZHUKKINNSA-N	406.607	5.043	30	1	HKEF	
CCCCCCCC[C@@H](C)CCCCCCCCCCCCC=CCCCC(=O)O	2356524141	RVIGBPRDORCFKP-HHHXNRCGSA-N	422.738	9.865	30	1	HKEF	
CC(C)CC=C[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356675180	JUZXKNNBWSNFMV-IWSZWWFDSA-N	414.630	5.316	30	1	HKEF	
CC1=C(O)C(=O)c2cc(O)c3c(c2C1=O)O[C@H](C)[C@]3(C)CC=C[C@@]1(C)CCC[C@@H]1C	2356795259	LTKNEPBXTHRBMC-GLHZIAELSA-N	410.510	5.414	30	1	HKEF	
C/C=C(\C)C(=O)c1c(OC)c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@H]1[C@@H]2C1(C)C	13382638	XUJFXYZEIQQTRC-UWOPXKOGSA-N	416.473	5.502	30	1	HKEF	
CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc2c(c1)CCCC2	28822635	UOYSBPKIYFTDBC-QOCHGBHMSA-N	404.670	6.200	30	1	HKEF	
CCCCCCCC(=O)OC[C@H]1OC(=O)N(CCCC)[C@@H]1CCCc1ccccc1	44031903	BNXMLEBNWSHOSR-DHIUTWEWSA-N	417.590	5.903	30	1	HKEF	
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1O	66112188	MMUXRUNCERQRLA-SNAWJCMRSA-N	416.054	5.056	30	1	HKEF	
CCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(OCCCCC)cc1	84727946	RPRZJMRKTSAVAK-OBGWFSINSA-N	410.554	6.816	30	1	HKEF	
Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccccc3Cl)c2cc1C	103280265	YMVTUIASHPRYAT-FOKLQQMPSA-N	408.845	5.607	30	1	HKEF	
CCC/C=C\C(Br)=C/CCCCCCC/C=C/C#CC#CCCC(=O)O	169622010	PCGVSAVRGNUUGL-BSFLTSGKSA-N	419.403	6.780	30	1	HKEF	
CCCCCCCCCCCCCCC[C@@]1(O)CC(=O)c2c(O)cc(O)cc2O1	207153099	BXVKGAYNRHTEHG-DEOSSOPVSA-N	406.563	6.233	30	1	HKEF	
COC(=O)CCCC#C/C=C/C=C/CC/C=C(Br)\C=C/Br	238751460	SBAAQTQXNJMZQF-KSNMWWJPSA-N	416.153	5.413	30	1	HKEF	
C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3cc4c(c(O)c3oc12)OC(C)(C)C=C4	238785147	OAGLHWVSIHZMMS-UHFFFAOYSA-N	408.450	5.014	30	1	HKEF	
CC(C)Oc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Br	586900663	CUVVXXFKUCIYGZ-UHFFFAOYSA-N	421.294	5.772	30	1	HKEF	
CCCCCCCCCCCCCc1nc2cccc3c2c(c1CCC(=O)OC)CC3	587215012	YNHXNIXEPPESPQ-UHFFFAOYSA-N	423.641	7.293	30	1	HKEF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1C#N)(c1cccnc1Cl)CC2=O	587459002	BYHDWPVFVQHEHO-XMMPIXPASA-N	418.880	5.174	30	1	HKEF	
C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1OCCCC	587484647	TVWKXDZOJHLWLQ-HSZRJFAPSA-N	424.537	5.967	30	1	HKEF	
CCCCCCCCC[C@H](C)C[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604771	YDAUCJBRAXMBHW-WDJPJFJCSA-N	410.554	6.889	30	1	HKEF	
O=C(c1c(-c2ccccc2C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F	587630364	ZHUNYWIJASPHLG-UHFFFAOYSA-N	409.688	6.391	30	1	HKEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(Cl)cccc1Cl	587874594	CNCDLSOHIVFBIA-UHFFFAOYSA-N	401.120	5.205	30	1	HKEF	
C[C@]1(c2cc3ccccc3oc2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963183858	CBJOPLAVUOBZMJ-RPLLCQBOSA-N	406.485	5.179	30	1	HKEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1nc2ccccc2n1C1CC1	963189887	MOAPWFHSOZHIIA-FTJBHMTQSA-N	404.517	5.584	30	1	HKEF	
COc1cccc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2c[nH]c3ccccc23)c1	1772613728	NNXPCSUYLLFIMP-QFIPXVFZSA-N	409.441	5.200	30	1	HKEF	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\c3cc(C)ccc3C)c3ccccc32)c(C)c1	1911580314	CTWJACIDEFZYNI-FVDSYPCUSA-N	411.505	5.026	30	1	HKEF	
C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356417510	CXUORUGFOXGJNY-UFGDUZBISA-N	400.647	6.569	30	1	HKEF	
C=C[C@H](CO)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)O	2356476281	GVLOROQHCGSUDI-BFOXXBLFSA-N	406.607	5.043	30	1	HKEF	
COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1OC	36388303	ZYENXZMFHMMOAO-OAHLLOKOSA-N	410.819	5.906	30	3	HKEF