smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N(O)C(=O)Cc3ccccc3)[C@H]2SC1	40956669	QIPMQKKKTROWHY-NVXWUHKLSA-N	406.416	0.632	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12	238738160	ZFFQDPLDTMMAKO-BZYDCPGTSA-N	420.414	0.361	30	1	HCEF	
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	257398499	CPXNGRILBNEVQL-SRCYXDNASA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@H](N)Cc1ccccc1	28110458	MTDWDHPDZOTCDE-CABCVRRESA-N	405.458	0.983	30	1	HCEF	
CCN(Cc1ccccc1)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	29554674	NXFYJBBPKMHISJ-QAETUUGQSA-N	403.483	0.293	30	1	HCEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95867112	IDXMZBVXTZPHLV-MZKRTTBSSA-N	405.454	0.625	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	299844795	ZFFQDPLDTMMAKO-QPCUXLNFSA-N	420.414	0.361	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H]3O[C@H]3/C=C(\C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238785676	ZFFQDPLDTMMAKO-NATPCMJWSA-N	420.414	0.361	30	1	HCEF	
C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O	1857619405	BPBUTXFYLYIQTO-IBGZPJMESA-N	412.427	0.856	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@H]1[C@H]2O)[C@@]1(C)[C@@H](O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	2356679977	OJUPVBIXFGJPEJ-AUACVAKOSA-N	408.491	0.579	30	1	HCEF	
C=C1[C@@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(C)=C[C@@H](O)[C@@H]12	2356442674	LXKUVYQBYVNGFE-ZSXPZZPQSA-N	418.442	0.989	30	1	HCEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	6357328	PTDDUPAYTUTXAX-HUUCEWRRSA-N	421.498	0.745	30	1	HCEF	biogenic
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC)CC[C@@H]2C(=O)NO)cc1	28128096	ROWNCZWVCCMTQI-QGZVFWFLSA-N	423.491	0.596	30	1	HCEF	
CC(=O)c1c(C)cc2cc(O)cc(OCC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)c2c1O	2356393284	GDYIMQIQEQSEDG-KODHJQJWSA-N	408.403	0.173	30	1	HCEF	
COc1cccc2c1[C@H](O)[C@@]13C=CC4=C(C(=O)[C@@H](O)[C@@H](C)[C@H]4OC(C)=O)[C@@]1(O3)C2=O	38498356	NONBUEJWSJNYAK-MALPGWSSSA-N	412.394	0.811	30	1	HCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3cc(OC)c(OC)cc32)[C@H]1O	2356295329	GOAPCCYFVCEGPY-ZBRFXRBCSA-N	404.423	0.564	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2ccc(F)cc2)C1	169727380	OKNSJSODUBPPAD-HUUCEWRRSA-N	423.449	0.267	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1	3821510	SUSMVCKSLVPRCL-QGZVFWFLSA-N	419.459	0.950	30	1	HCEF	in-vivo
N=C(N)NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCC1CCCCC1	26819911	RMAGJLSQVUAQJP-SJORKVTESA-N	421.542	0.854	30	1	HCEF	
Nc1nc(CC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cs1	40766671	MTKNJQRTHATPQQ-UONOGXRCSA-N	422.532	0.885	30	1	HCEF	
C=C(C)[C@@H]1C[C@]2(O)O[C@@]3(C=C2CO)[C@H]1C=C(C(=O)OCC)[C@@H]1[C@H](O)C[C@@](C)(O)[C@@H]13	138715072	MQJFGCVKJORDBX-PSDTUPOISA-N	406.475	0.826	30	1	HCEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1)NO	13808289	ULPVLGUDYQAPPV-UHFFFAOYSA-N	409.376	0.989	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2	95919107	RDUBGKXEERDQGT-CWSOUXQPSA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)C3=NC=C4CCN2C1=C43	377813288	BOXZMVJSUASEOK-YOIUUUCLSA-N	408.439	0.066	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC/C=C(\C)CC[C@@H]12	523042131	OEDNDLHBXUIYOG-ZQVKEDNHSA-N	410.463	0.347	30	1	HCEF	biogenic
N=C(N)NCCC[C@@H](C=O)NC(=O)CN(C(=O)[C@H]1CCCCN1)c1ccccc1	26504788	OJZLDOKZJYKGAB-DOTOQJQBSA-N	402.499	0.109	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2CC(=O)OC)c1=O	1857585976	JODTUDZRLOQPNP-LJQANCHMSA-N	424.501	0.725	30	1	HCEF	
NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)Cc2ccccc2)cc1	28819198	IIOCRGOBAHXAAI-UHFFFAOYSA-N	420.491	0.000	30	1	HCEF	
CC(=O)c1c(C)cc2cc(O)cc(OCC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)c2c1O	2356393283	GDYIMQIQEQSEDG-FTUNRGFVSA-N	408.403	0.173	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C2(CCC2)CO3)C1=O	220011125	MHYLKDTZNSASFI-QFIPXVFZSA-N	406.442	0.730	30	1	HCEF	
C=CC(=C)CC[C@@H](OC(C)=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	238785344	GTTUNXIKMRJZGS-KSCVBYKOSA-N	416.467	0.606	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H]1CCCN1C(=O)C(=O)CCc1ccsc1	40827684	PHYKZCBUNVYJNH-LSDHHAIUSA-N	421.523	0.188	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1cccc(O)c1O	14777777	FCARTXFTNXJKAO-XOEISHGUSA-N	418.398	0.173	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1	27517685	YDZKAPODFAOHFP-ADHGMGHFSA-N	420.558	0.093	30	1	HCEF	
C=C1CC[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	257525411	QSICJOYMTYAQST-PKKYTKIXSA-N	410.463	0.036	30	1	HCEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	7998580	SKAHWZXYMRLLBZ-VHLRDRADSA-N	418.490	0.704	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O	14777800	YNWXJFQOCHMPCK-ZNOQRXGCSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1OCCO	36176111	YYEYAMGLPYMDRM-UHFFFAOYSA-N	421.889	0.733	30	1	HCEF	
C=C(C)[C@@H]1CC(=O)[C@](O)(C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@H]12)C(=O)O[C@H]4C[C@@]3(C)O	2356565399	BKBIMJQYLLQPSV-YYGBHOMZSA-N	404.415	0.110	30	1	HCEF	
C=C1[C@H](O)C[C@H](O)[C@]2(C)[C@H](O)[C@H](OC(C)=O)C3=C(C)[C@H](O)C[C@@H]([C@H](O)[C@H]12)C3(C)C	2356622386	DWYYWZIXRWDUMZ-YSFHPZTFSA-N	410.507	0.681	30	1	HCEF	
CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O	26723444	OEPLGUBYTRYCJX-CABCVRRESA-N	405.517	0.055	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)N(C)C)c1=O	1857603687	JXQBFHMFEITVIF-GOSISDBHSA-N	423.517	0.711	30	1	HCEF	
N#Cc1cc2c(N)nc(NCCO)nc2nc1Nc1ccc(S(N)(=O)=O)cc1	73138531	UCSTUUDXWZTBLH-UHFFFAOYSA-N	400.424	0.274	30	1	HCEF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(OCCO)cc2)cc1	225123028	DVTNDXWIAAGIAK-KRWDZBQOSA-N	401.419	0.417	30	1	HCEF	
Cc1c(C(=O)N2CCN([C@H](C#N)C(C)C)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857602396	JZIHUAGGBAHOBS-QGZVFWFLSA-N	408.466	0.823	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(CO)O[C@@H]2C=C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356520260	GJDQYAUSYYHCGW-CLHXGTDGSA-N	420.414	0.507	30	1	HCEF	
C=C1C[C@@H](O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356617824	SJMJJDCFAGFDRH-FDPYYWBSSA-N	400.512	0.715	30	1	HCEF	
CC=C1C[C@H](COC(C)=O)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356573795	AONBPVHVHYWJNZ-CBGDNZLLSA-N	423.462	0.553	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@@H]21	2356781448	BEGUJSCBLYPBDB-VQIOFUNBSA-N	418.398	0.918	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2oc1=O	15120943	USJIZVPRNYRDEY-JAYZULETSA-N	422.430	0.444	30	1	HCEF	endogenous,in-man
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95797802	ZIMAPJFGDORBSC-TUNNFDKTSA-N	405.454	0.891	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1O	253986986	SYDNPHFWTKACIZ-PNWDCVIWSA-N	402.399	0.467	30	1	HCEF	
CC(=O)[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C=CC(O)=C1C(=O)CNC1=O	2356712562	GNAYWSKUDSTFNI-FQMOQPQVSA-N	423.506	0.970	30	1	HCEF	
C[C@H](O)[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@]2(CO2)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@H]1C	2356745598	LYGBWKRVYQFDQX-VCLHVSHWSA-N	416.511	0.284	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H]1CCCN1C(=O)C(=O)CCc1ccccc1	40690395	KLXDWSBPQXNVAQ-DLBZAZTESA-N	415.494	0.126	30	1	HCEF	
Cc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1	42923752	SSCHZRVZAGDOEK-JKSUJKDBSA-N	419.486	0.437	30	1	HCEF	
C[C@@H]1C[C@@H](O)[C@@H](O)[C@@]2(O[C@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)O1	238740375	VNNLNRPAIDMNEB-RQGURIHFSA-N	404.371	0.558	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(/C)CC[C@@H]12	238786780	OEDNDLHBXUIYOG-VXDBXNAKSA-N	410.463	0.347	30	1	HCEF	
CC[C@@H]1C=CC(=O)[C@]12O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@@H]2C	2356799752	UUQBLSTUKNFCFG-KSJXOZMTSA-N	413.426	0.581	30	1	HCEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C	95708267	YCYACOZPZQWYBB-HLIPFELVSA-N	423.579	0.930	30	1	HCEF	
NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(C(F)(F)F)c1	113209584	XWCIZKDALWTABF-UHFFFAOYSA-N	409.350	0.541	30	1	HCEF	
C=C1C(=O)O[C@@H]2C/C=C(\C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C(\C)C[C@@H]12	238753830	AQMULKSDWHHKEE-CSYMJFHNSA-N	410.463	0.346	30	1	HCEF	
N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OC[C@H]2CCC(=O)N2)cc1	1772606434	GAIODNFLPQZKLW-HZPDHXFCSA-N	408.462	0.965	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)CC[C@@H](O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356532805	YMBIFCWAAQZSSV-WFUFIVQISA-N	418.527	0.386	30	1	HCEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700797	UGXKLSUPAKEXSI-CYJAXWMASA-N	410.536	0.749	30	1	HCEF	
C=C1[C@@H]2C[C@@H](O)[C@@H]3[C@@H](OC(C)=O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	238765009	TTWLHQVDFPFJTP-BXASKHFFSA-N	410.507	0.515	30	1	HCEF	
CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	64448491	RAXUFWOPLRCUPY-GRZRYXLMSA-N	407.414	0.721	30	1	HCEF	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	169300330	HRHNPSQNFZWTPS-ARNOYJHMSA-N	411.458	0.394	30	1	HCEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS	48999858	CUECCDVQHUZATN-IRXDYDNUSA-N	401.488	0.562	30	1	HCEF	
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	95875575	ANSRUPVIDFXLMK-ZDXQCDESSA-N	412.578	0.912	30	1	HCEF	
C[C@H]1C[C@H](O)[C@H](O)[C@@]2(O1)O[C@@H](CC(=O)O)CC1=C2C(=O)c2c(O)cccc2C1=O	200021405	VNNLNRPAIDMNEB-CIPJCBEKSA-N	404.371	0.558	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12	238765307	NKABGRCMUYRLLO-WZUGRFOZSA-N	422.430	0.836	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O	238774887	YNWXJFQOCHMPCK-DKRHZXGZSA-N	418.398	0.173	30	1	HCEF	
CCCCCC(=O)CCC/C=C\C(=O)N[C@H]1C[C@]2(O)C(=O)[C@@H]([C@H](O)[C@@H]3O[C@@H]32)[C@H]1O	238789386	BDPGWFYYYPWIAE-BLSODZCDSA-N	409.479	0.170	30	1	HCEF	
NC[C@H](F)CCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O	2356798263	PAZSAUONEHJCKX-CYBMUJFWSA-N	422.454	0.040	30	1	HCEF	
Cc1ccccc1NC(=O)[C@H]1C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN1	42963160	PUTRSSYDGZNQQY-GOEBONIOSA-N	419.486	0.437	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O	169298582	SYDNPHFWTKACIZ-KLRAMRQKSA-N	402.399	0.467	30	1	HCEF	
CCCCCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@H]3[C@H]([N@]3C)[C@]1(O)[C@H]2COC(=N)O	1857621994	GGCKPTSWLUKDEX-RHUXDVIVSA-N	405.451	0.699	30	1	HCEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NCc3cn(C)c4ccccc34)CN21	2356827756	IPCGLLFTYQXSRA-OPYAIIAOSA-N	407.518	0.739	30	1	HCEF	
Cc1cccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c1	58586305	VZPSEYRLEHWXJI-HZPDHXFCSA-N	419.486	0.437	30	1	HCEF	
C=C1C(=O)[C@@]23C(=CC[C@H]1[C@@H]2O)[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356418347	GSKRIVQTOXDITI-DEAQCBTISA-N	404.459	0.867	30	1	HCEF	
CC(/C=C/[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O)=C\[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O	202235907	QNKOHRFNLSYLSF-DAZUPFOLSA-N	410.507	0.190	30	1	HCEF	
C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(C#N)c2)C1=O	1857571254	DFLDBHSCXLGRAP-IBGZPJMESA-N	412.427	0.856	30	1	HCEF	
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@@H]([C@@H]2C=CC(=O)O2)CC[C@]13O	2356685842	HRXNYADKHMJFSA-VDEWJXIYSA-N	418.486	0.884	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCOCC4)C[C@@H]23)cc1	95866316	JBQIZOWLONRIIW-ONTIZHBOSA-N	412.486	0.609	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCC(=C)[C@H]21	238777582	RADNULJRFQPYPO-DEPSYMKBSA-N	410.463	0.036	30	1	HCEF	
C=C1[C@H](O)[C@@]23C[C@@]14OC(C)(C)O[C@@H]4C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	2356566783	UCBKRGYKXGZHIN-ITAXAYHUSA-N	418.442	0.767	30	1	HCEF	
C=CCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O	14948003	KDCJIHNQDVKCTE-UHFFFAOYSA-N	405.523	0.259	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccccc4)C3=O)N1C[C@H]1N[C@@H]12	100824182	DGUOEMCUTWLIGZ-YDACGWLXSA-N	410.430	0.502	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1cccc(O)c1O	14777775	FCARTXFTNXJKAO-MILBXMJOSA-N	418.398	0.173	30	1	HCEF	
N#Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(Cl)c1	98083039	GMEPWUIMDNYADA-SCFUHWHPSA-N	416.825	0.575	30	1	HCEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCC(N)=O)n2)cc1	38151260	BRTOSQAESSKFCB-UHFFFAOYSA-N	416.463	0.156	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCCl)C3=O)N1C[C@@H]1N[C@@H]12	43781078	ZCNBUMKGRPKSRE-QJIICXBUSA-N	411.842	0.036	30	1	HCEF	
CN(C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)[C@@H]3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C	255274005	VSTATNJCZCHFTM-MJFKPTAFSA-N	405.491	0.930	30	1	HCEF	
O=C1C(=Cc2ccc(O)cc2)Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21	2356752643	GVRZCIYFKOQSQL-VLQCVTHLSA-N	416.382	0.187	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	59773403	YFTPPEJHVJJJMC-QZZFVNFASA-N	404.371	0.517	30	1	HCEF	
CC(=O)OCC=C1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356348018	VSDQPXFTDJVJID-IFCGJNOESA-N	423.462	0.553	30	1	HCEF	
C/C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C1\C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	238774539	PIMHJPFWJXRTGP-GMCKPHLASA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@@]12CC[C@H]4O[C@@H]1O[C@]3(O)C(=O)[C@@H]2C4(C)C	95919436	CATVNJJJWUZOTE-UMRPGDSASA-N	418.442	0.489	30	1	HCEF	biogenic,in-vitro
CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@](C)(O)COC)cc1-2	219443018	JIIICQAIBPKRPJ-FQEVSTJZSA-N	416.409	0.289	30	1	HCEF	
O=C(O)CN[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@@H]1N4)CCN32	2356306132	FBAXVAGZANEGQG-YFEUAGBLSA-N	410.455	0.093	30	1	HCEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	95875574	ANSRUPVIDFXLMK-WMTXJRDZSA-N	412.578	0.912	30	1	HCEF	
C#CCOC(=O)N1CCCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377815886	BVEOLOARSZANJI-UHFFFAOYSA-N	409.335	0.773	30	1	HCEF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@@H](O)[C@@H]2O	2356403273	DQJCNOUNYPRLKJ-QANQIFJLSA-N	411.495	0.479	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](C)C(=O)[C@]23C[C@H](C)[C@H](O)[C@]2(C=C(C)[C@H](O)[C@H](O)[C@@H]2[C@H]1C2(C)C)O3	2356537862	JFZZVNOEGLOJCR-NPHUOHFKSA-N	408.491	0.986	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@H]2C	2356543179	LZALOOWTGZEYLC-VDHWGGPNSA-N	412.479	0.019	30	1	HCEF	
O=C(Nc1c(Cl)cccc1C(F)(F)F)ONC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	653727791	DDYYAIXYMMMODK-CZULRBLNSA-N	413.736	0.268	30	1	HCEF	
CC1=C2C[C@](O)(C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H](C)[C@H]2CC1=O	2356417969	STGKUWZEHAOKMQ-GCHAETRSSA-N	414.495	0.038	30	1	HCEF	
CNC[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95726066	YIDCJSIMEGPZQS-GJYPPUQNSA-N	409.552	0.588	30	1	HCEF	
N=C(N)NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCc1ccccc1	26820020	KLXDWSBPQXNVAQ-SJORKVTESA-N	415.494	0.126	30	1	HCEF	
CCCCCC(=O)CCC/C=C/C(=O)N[C@H]1C[C@]2(O)C(=O)[C@@H]([C@H](O)[C@@H]3O[C@@H]32)[C@H]1O	238789387	BDPGWFYYYPWIAE-JWNRGEPPSA-N	409.479	0.170	30	1	HCEF	
CN1C(=O)C(C(=O)[C@]2(C)[C@H](C=CCO)C=C[C@@H]3C[C@H](CO)CC[C@H]32)=C(O)[C@@H]1CO	2356718439	WDOJQPRSZFSILE-BNIZVIAGSA-N	405.491	0.966	30	1	HCEF	
N#Cc1ccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@@H]2O)cc1	2356286755	PDDNYMBINFBOKQ-ZSXPUABSSA-N	408.458	0.798	30	1	HCEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O	169322119	DGUOEMCUTWLIGZ-NBEPNCHPSA-N	410.430	0.502	30	1	HCEF	
O=C1NC(=NCCS(=O)(=O)O)[C@@]2(CCNC(=O)c3[nH]c(Br)cc32)O1	2356733427	VBUSASHWDSECGQ-LBPRGKRZSA-N	421.229	0.132	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21	28525066	WNVCLPFFIHZHDN-JYANNNBISA-N	400.431	0.965	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1	95877128	YEHATWKIPRQBPF-XUVXKRRUSA-N	406.548	0.993	30	1	HCEF	
C=C1[C@H]2C[C@]3([C@@H](C[C@@H]2O)[C@]24CCC[C@@](C)(COC(C)=O)[C@H]2[C@H](O)[C@]3(O)OC4)[C@@H]1O	1857748041	JBMVTROXVMXGAN-NLSTYEHQSA-N	408.491	0.740	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O	2356443777	YPLMIQNBXYBHSZ-HRKIZLRYSA-N	408.491	0.581	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3[C@H]2CO)cc1	95795005	DUFLBGPFMCCCEO-RZUBCFFCSA-N	405.454	0.891	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@H]([C@@H](OC)[C@@]12C)[C@@H]3C(C)C	2356535124	XNLVUHNJGQSSNW-NTXJSUFHSA-N	408.447	0.953	30	1	HCEF	
CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1	13765398	VLBYXUBKMAZVDQ-KSZLIROESA-N	401.511	0.909	30	1	HCEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	82235425	CLPWZYONFONEGX-GOSISDBHSA-N	400.479	0.864	30	1	HCEF	
C=C[C@@](C)(O)CC/C=C(\C)CC[C@H](O)C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238753905	WKYGQQFTDYRORI-UNDFMAOESA-N	418.527	0.386	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC(=O)[C@]2(C)CCCC(C)=C2C1	2356397047	FDVLCJHTSGGTJT-QWBWEABKSA-N	410.463	0.372	30	1	HCEF	
C[C@H](C(=O)Nc1c(C#N)cnn1-c1ccc(S(N)(=O)=O)cc1)N1CCOCC1	1857554180	RGZLKFJQBVSTME-GFCCVEGCSA-N	404.452	0.051	30	1	HCEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@@H]1O[C@H](O)[C@@H]4[C@](C)(COC(C)=O)CC[C@H](OC2=O)[C@]4(CO)[C@@H]13	2356658055	DESAYGPOWNGKKW-MDXYCKEVSA-N	420.458	0.739	30	1	HCEF	
CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95867141	RPFGCVKQQLZDTH-FUDKSRODSA-N	418.497	0.806	30	1	HCEF	
CCCCC[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)NOC(=O)[C@@H]1CCCN1)C(C)C	137791716	SDOXRQCWADGIMI-DZKIICNBSA-N	414.503	0.546	30	1	HCEF	in-vivo
O=c1nc(O)c(C#Cc2c(F)c(F)c(F)c(F)c2F)cn1[C@@H]1C[C@@H](O)[C@@H](CO)O1	254200977	SAMABCWQYTYQMG-BBBLOLIVSA-N	418.274	0.685	30	1	HCEF	
CCCCCCCCNc1nc(=O)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2c(=O)[nH]1	103269077	QCVIOQOWWYMUJY-MJBXVCDLSA-N	407.471	0.893	30	1	HCEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CO)O3)no1	219463775	QJCRHKLPALMUHC-QKKBWIMNSA-N	408.414	0.958	30	1	HCEF	
C=C(C)[C@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C(=O)O)[C@@H]2C1	2356481186	HMWINVIZRBEXAR-UWRDYOCPSA-N	412.479	0.585	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)NO)cc1	13804601	WQWMOIIWRWXUJY-AWEZNQCLSA-N	415.468	0.811	30	1	HCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	85645532	CPXNGRILBNEVQL-YRTXWRHLSA-N	402.440	0.520	30	1	HCEF	in-man
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCC[C@](C)(CO)[C@H]1[C@H](O)[C@@]3(O)OC2	2356531579	DUFZUOBYDABFEL-XZTLGMJJSA-N	406.475	0.948	30	1	HCEF	
CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@@](C)(O)CF)cc1-2	219445789	VIDMMZKQPBXRMU-LJQANCHMSA-N	404.373	0.612	30	1	HCEF	
CC(=O)O[C@H]1C[C@@]23C[C@@](C)(O)[C@@H](CC[C@@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]12O)[C@H]3O	255209302	FJISLLRXVSQIES-QYBTXHSTSA-N	410.507	0.756	30	1	HCEF	
O=C1C(=Cc2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21	2356752642	GVRZCIYFKOQSQL-KPACCLEDSA-N	416.382	0.187	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O	8830678	SYDNPHFWTKACIZ-QNWNUECCSA-N	402.399	0.467	30	1	HCEF	
NC(N)=NCCC[C@H](C=O)NC(=O)[C@H]1CCCN1C(=O)C(=O)CCC1CCCCC1	139855182	RMAGJLSQVUAQJP-IAGOWNOFSA-N	421.542	0.644	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12	169309132	DLFLKIZAEOSPKN-BDPNPCRPSA-N	415.402	0.200	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H]3O[C@H]3/C=C(\C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238785677	ZFFQDPLDTMMAKO-WHTCLODYSA-N	420.414	0.361	30	1	HCEF	
C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	1772592454	JAMVKIKCVWHBJA-ZANVPECISA-N	423.370	0.767	30	1	HCEF	
CC=C1C[C@@H](COC(C)=O)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356573796	AONBPVHVHYWJNZ-CSODHUTKSA-N	423.462	0.553	30	1	HCEF	
C=C1[C@H]2C[C@H](O)[C@H]3[C@@]45CO[C@@H](O)[C@H]4C(C)(C)[C@@H](O)C[C@H]5OC(=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356734855	ALIFBGCDGDBHLU-QITGFJSGSA-N	422.474	0.529	30	1	HCEF	
C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700786	UGXKLSUPAKEXSI-YKTARERQSA-N	410.536	0.749	30	1	HCEF	
O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc2c(c1)OCO2)NO	1772611982	GWWXMPZDCWLBSH-UHFFFAOYSA-N	408.388	0.810	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21	59774734	GVRZCIYFKOQSQL-FSEGDYILSA-N	416.382	0.187	30	1	HCEF	
C=C1[C@@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@]1(O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2[C@@H]1O	238746855	GPEGTSAHBPPFTF-IGZXGOSHSA-N	408.491	0.738	30	1	HCEF	
C[C@H]1C[C@H](O)[C@H](O)[C@@]2(O1)O[C@H]1CC(=O)O[C@H]1C1=C2C(=O)c2c(O)cccc2C1=O	200015702	GCPUYRAAAXESMB-LLWKOUNDSA-N	402.355	0.009	30	1	HCEF	
C[C@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38151252	MXJAKLUXZXAYIC-LLVKDONJSA-N	403.464	0.662	30	1	HCEF	
CC(C)CO/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12	102771459	AHXFHNAYJXBGIQ-NMFJISPPSA-N	400.435	0.532	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)C[C@@H]2C(=O)NO)cc1	13804649	INSQINPAEQOIQL-CQSZACIVSA-N	409.420	0.309	30	1	HCEF	
C=CCOc1cc2c(c(OCC=C)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	84618522	INGWJXYIPMQJMB-UMILVCPXSA-N	408.403	0.518	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CC[C@H](OC(C)=O)[C@@]2(C)CO[C@H](O)[C@H]21)COC3=O	95919104	SEHPAYZBNFCEKJ-WCFVHXTJSA-N	420.458	0.739	30	1	HCEF	biogenic,in-vitro
COC1=C[C@@H](O)C2=C(C=CC[C@H](O)[C@H](O)C(=O)C=CC[C@H](C)OC2=O)C1(F)F	1857627438	MGYLTQDOBWOTOH-IHQJAULKSA-N	400.374	0.952	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)[C@H](O)C[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356726320	UXCMMWBPZGSBIK-FUZSNSNCSA-N	422.430	0.777	30	1	HCEF	
CC[C@H](C)[C@H](O)[C@](C)(O)[C@H](O)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1	2356799111	TZYUJRSJKZJSDF-WRGXIRTNSA-N	416.898	0.779	30	1	HCEF	
C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1C	26737798	PZZPEPFSORISOI-DSGUHUTFSA-N	405.447	0.286	30	1	HCEF	
CC1(C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)[C@H](OS(C)(=O)=O)[C@@H]2O1	254135555	QRELBCVFRNDZJZ-YWZCALJYSA-N	419.847	0.456	30	1	HCEF	
C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCN1CCOCC1)C3=O	103025708	HYRIDRNNWBEEDT-QKKBWIMNSA-N	418.446	0.013	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C#N)ccc2C(=O)O)c1=O	1857577707	BXJCLYZXPDLVFN-QGZVFWFLSA-N	421.457	0.579	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(C)=O)CC(=C)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356611560	AYKIKNPTNIJPRW-XGXHKTLJSA-N	418.442	0.991	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3O[C@@H]3C=C(OC(C)=O)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12	2356623041	REFNWDWVWISQNC-SKMBFNGHSA-N	420.414	0.709	30	1	HCEF	
CNC[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95714923	YKPATWWTYGHHLZ-RKVPGOIHSA-N	410.536	0.797	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1O	17260965	KPMVLRUNOSMDBY-LACBEWGXSA-N	415.427	0.306	30	1	HCEF	
C#CCn1c(=O)n(C)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1C#N	38559562	GZNMBSZOSKYOCZ-QGZVFWFLSA-N	417.473	0.377	30	1	HCEF	
O=C(C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1O	2356606870	HKSOEGFPZGFKTM-VIYGXFRKSA-N	402.399	0.467	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1O	14809721	MZVNOJAOJRNZHT-RTYBIGEBSA-N	418.398	0.214	30	1	HCEF	
Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](O)C(=O)NO)cc1	27089290	HBFZTZFQAVERTR-OALUTQOASA-N	413.474	0.638	30	1	HCEF	
Nc1nc(C#CCCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49785780	GTVXLSBWSPRRCQ-RKURPORMSA-N	401.467	0.732	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(=C)CC[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238781296	QSICJOYMTYAQST-OGRQLBBYSA-N	410.463	0.036	30	1	HCEF	
CN(C)C(=O)OCCC1=C(N2CC2)C(=O)C(CCOC(=O)N(C)C)=C(N2CC2)C1=O	101259748	AOYZZJVSRKWJNU-UHFFFAOYSA-N	420.466	0.454	30	1	HCEF	
C=C(C(=O)O)[C@@H]1C=C2[C@H](C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]2(C)CC1	2356523673	AKZZXWNFVQXXFN-KHJSVPNUSA-N	412.479	0.585	30	1	HCEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	40974111	DMBDZHVALRXOEF-OQNJJOTNSA-N	420.458	0.300	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2oc1=O	85646395	USJIZVPRNYRDEY-ZIVNCQHPSA-N	422.430	0.444	30	1	HCEF	in-man
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccnc(SC)n3)NC(=O)NC1=O)C2	167594905	QLFVYQZANSTHDO-HXUWFJFHSA-N	423.454	0.793	30	1	HCEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(CO)on1	205784560	KNWPJQLHLPBOHX-FQEVSTJZSA-N	412.377	0.920	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1O	17260961	KPMVLRUNOSMDBY-BHOIQGAFSA-N	415.427	0.306	30	1	HCEF	
COC(=O)C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	1857755310	JFPLMYGECRJMOY-GIJMVEMTSA-N	404.371	0.895	30	1	HCEF	
N#Cc1c(N)nc2c(c1N)=C(N)SC1=NC(=O)C[C@H](c3c(F)cccc3Cl)C=21	96295816	XKDUNCZCVAYPIK-ZCFIWIBFSA-N	414.853	0.945	30	3	HCEF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO	26189659	QXJNOQBVVDSYDO-RDJZCZTQSA-N	420.466	0.550	30	1	HCEF	
CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O	26939685	IJCQDLHWIZVIEL-VNQPRFMTSA-N	402.451	0.276	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238755833	JKSNODFCXOKEGT-VQTQVTBOSA-N	422.430	0.731	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356598475	QXUMXWSVIVBWAV-WCVPFURRSA-N	422.430	0.778	30	1	HCEF	
N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@H]2O)c1	2356544695	ZKGPKAQYOVDSFO-UYWIDEMCSA-N	408.458	0.798	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NO	45287441	MKAODEMEQAWQSZ-JTQLQIEISA-N	407.214	0.473	30	1	HCEF	
CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2coc(COC)c2)cc1	219540381	KDYZKAWYQGEVPY-NRFANRHFSA-N	413.430	0.908	30	1	HCEF	
C[C@@H](C#N)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1	299854425	YTOXSWLGTVZLAU-STOYJWHTSA-N	418.402	0.164	30	1	HCEF	
CNc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F	584905342	ZGUINBOSNMEMBB-VOJFVSQTSA-N	414.470	1.227	30	1	HCEF	in-vitro
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCC[C@H](C)C4)C3=O)N1C[C@H]1N[C@H]12	44246951	HYYJPJHFIBVUSM-WLNVREGGSA-N	416.478	0.122	30	1	HCEF	
C=CC(C)(C)c1cc2ccc(OC)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2oc1=O	2356320770	JQFUABJGLXIKKC-YXTCSXCUSA-N	422.430	0.444	30	1	HCEF	
O=C1CN(CCc2ncc[nH]2)C(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	40429406	ZQIMXNZYGQXXMI-FQEVSTJZSA-N	408.439	0.730	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(C)=O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	238778410	QSPODSIBWVJEMM-FFHGQJQASA-N	406.475	0.946	30	1	HCEF	
CC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O	64454498	HSDJDKSHORWJEO-XUYIYWCOSA-N	418.313	0.465	30	1	HCEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C	95708265	YCYACOZPZQWYBB-QKLQHJQFSA-N	423.579	0.930	30	1	HCEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC1=C(O)C(=O)[C@](O)(CO)[C@@H](O)[C@@H]1O	2356728168	AOFSOKCCOSPZSP-QPYZVAKFSA-N	410.507	0.988	30	1	HCEF	
C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1NC	26739030	LOGSCTYNVPNQPU-JVKOQGCBSA-N	420.462	0.019	30	1	HCEF	
CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1C#N	95573179	TWJGZBTVUGOMLQ-NWDGLCLDSA-N	403.435	0.174	30	1	HCEF	
CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95726067	YIDCJSIMEGPZQS-FRQCXROJSA-N	409.552	0.588	30	1	HCEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(C)cc4)C3=O)N1C[C@H]1N[C@H]12	101498298	UEZATWWTURWQDC-VQXITPLLSA-N	424.457	0.811	30	1	HCEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@](O)(OC5)[C@@]3([C@@H]1O)[C@@H]2O	102175385	SCQGHCFEGSHMDK-WFAOESQHSA-N	408.491	0.738	30	1	HCEF	
Cc1c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)nc2nc(NCCO)nc(N)c12	73163333	PDHVGMJKLGBPKG-UHFFFAOYSA-N	414.451	0.582	30	1	HCEF	
CC[C@H](C(=O)NO)[C@H](CO)Cc1c[n+](C/C(=N\O)c2ccc([N+](=O)[O-])cc2)cn1C	169339345	OPRXVUHJUCFAFQ-VPKQUCFWSA-O	420.446	0.782	30	1	HCEF	
CCCCCCCCCC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	44138115	BNQBARJQAVAVPK-NOCIGQNYSA-N	411.499	0.721	30	1	HCEF	
COc1ccncc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	73223567	APXZTXPRJBHWFT-LTZCYQRMSA-N	405.842	0.030	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@H]1[C@H]2O)[C@@]1(COC(C)=O)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356569203	RWHHIVPLJARAFR-ZRVGBPCUSA-N	408.491	0.582	30	1	HCEF	
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356860389	UESHIJVPTCIOBZ-WWIPRCFNSA-N	418.538	0.819	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)[C@H](O)[C@H]1[C@H]2O)[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3O	2356660849	OERATICAMRWIDC-FDQSPOLVSA-N	408.491	0.581	30	1	HCEF	
CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@@](C)(O)CO)cc1-2	205808530	MILQDDPQKPRSBV-AVVYRJEISA-N	412.421	0.675	30	1	HCEF	
C=C[C@@](C)(CCC(=O)C(C)=CC(C)=CC(C)=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356855745	RSXJFVWQYWKGEP-BCRJPVCJSA-N	412.479	0.579	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95714455	FHGUGJSHYZRSAF-XLPNERPQSA-N	403.479	0.512	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(C)=O)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356611558	AYKIKNPTNIJPRW-MUJBESKKSA-N	418.442	0.991	30	1	HCEF	
C=C(C)[C@@H]1C[C@@]23O[C@@]4(O[C@@H]4[C@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](O)[C@H]1O	2356806799	AHVHTEQZHUAMTF-XMTDJCSMSA-N	420.414	0.112	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	40499142	QGTZYWHKSXJWLY-XXNCIIPGSA-N	412.479	0.533	30	1	HCEF	
C#Cc1ccc(Nc2c(F)c(=O)n(C)c3ncn(C[C@@H](O)CO)c(=O)c23)c(F)c1	43196551	MSTPOWNSRVLAJD-LLVKDONJSA-N	402.357	0.452	30	1	HCEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCCCC)[C@@H](O)[C@H]3O)c2n1	12405407	WWKUVWQDKNVTDS-KSVNGYGVSA-N	416.482	0.486	30	1	HCEF	
NC(N)=Nc1cccc(N2C[C@@H](C(=O)N[C@H](CC(=O)O)c3cccnc3)CC2=O)c1	144961682	HFTDHZVOJXJPCD-XJKSGUPXSA-N	410.434	0.672	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](C)(O)CO3)C1=O	219462958	SVRDTKYZAJCUIQ-UXHICEINSA-N	413.455	0.454	30	1	HCEF	
CC(=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O)/C=C/[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O	238770030	QNKOHRFNLSYLSF-NJJMIFCOSA-N	410.507	0.190	30	1	HCEF	
O=C(OC[C@]12O[C@H]1[C@@H](O)[C@H](O)[C@H](OC(=O)c1ccccc1)[C@H]2O)c1ccccc1	238776661	ALERWSUCKXPZFW-GRSMTOHASA-N	400.383	0.303	30	1	HCEF	
C=C(C(=O)OC)[C@H]1CC(=O)C[C@@H]2O[C@@H]3[C@H](C[C@](C)(O)CC2=O)OC(=O)[C@@]32O[C@@H]2C1	1857576310	MTOFOJRFVDFBJO-NSWIIPIHSA-N	408.403	0.016	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)[C@H]21	2356392639	KOPXWIMKXSMOBB-CZTDFHHDSA-N	410.463	0.036	30	1	HCEF	
C=C[C@@](C)(O)C[C@H](C=C(C)CC[C@@H](O)C(=C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630954	LODOXLBZQHCHJY-ZBAHZVPKSA-N	416.511	0.162	30	1	HCEF	
CC(C)C(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H]2N[N])[C@H](O)[C@H]2O[C@]12C	2356861371	UIFCEILKFFBUQB-OUNJQYEHSA-N	424.409	0.420	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CCC[C@](C)(COC(C)=O)[C@@H]1[C@H](O)[C@@]3(O)OC2	254045424	JMCGQPHJXFUMBU-SCBCJABRSA-N	406.475	0.948	30	3	HCEF	
NC(N)=NCCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1	26719947	MHPNZYMOAMVTDQ-MSOLQXFVSA-N	402.543	0.497	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@H]3CO3)O[C@H]12	253648863	XUIVQOVWUKSBPP-XKEXJNPSSA-N	412.479	0.343	30	1	HCEF	
COC1=CC2(C=C(OC)C1=O)[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O[C@H]2[C@H](O)CO	473104889	PKAFILSFKQEGRU-HJWMAQEXSA-N	422.430	0.432	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1	2356397049	FDVLCJHTSGGTJT-XKULDAKJSA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@H]1[C@H]2O)[C@@]1(C)[C@@H](O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	2356679978	OJUPVBIXFGJPEJ-DZVKRGMFSA-N	408.491	0.579	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@H](O)[C@]3(O)OC2	95099028	JMCGQPHJXFUMBU-HJHOJUGBSA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
CC(C=C[C@]1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1O	2356689892	DMBDZHVALRXOEF-IBHRTIHJSA-N	420.458	0.300	30	1	HCEF	
C=C1[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@@](C2)([C@@H]1O)[C@]1(O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2[C@@H]1O	95918693	GPEGTSAHBPPFTF-GEONGMJXSA-N	408.491	0.738	30	1	HCEF	biogenic,in-vitro
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1O	299814500	KPMVLRUNOSMDBY-UYANXQCSSA-N	415.427	0.306	30	1	HCEF	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H]3O[S@@](=O)O[C@@H]32)c(=O)nc1O	504108548	QKUUEHXPYMSZND-RGXMDATLSA-N	408.388	0.374	30	1	HCEF	biogenic
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356352934	DZPLNLGQWDPUJX-DTHBDRLUSA-N	416.522	0.943	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@@]23C[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]21O)[C@](C)(O)C3	2356564742	ASDPUXKPNOGLSZ-SERJRCLUSA-N	410.507	0.756	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)CO)CC(=C)[C@H]1[C@H]2C(C)=C[C@@H]1OC(C)=O	2356692956	QTJHMWUKJJQOAY-SFUSBHMVSA-N	418.442	0.991	30	1	HCEF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	26987292	SCOIMIZQNDXTMD-CLCRDYEYSA-N	414.445	0.793	30	1	HCEF	
COc1nccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586940436	RAECZOYMZVDCQJ-UHFFFAOYSA-N	400.420	0.433	30	1	HCEF	
O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NO	49046178	XOZUONAZJKYPDY-UHFFFAOYSA-N	423.426	0.937	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)O)c1=O	1857549591	VNQIDHNDEPDUTF-OAHLLOKOSA-N	414.437	0.846	30	1	HCEF	
C[C@]1(O)OC[C@@H]2CC(=O)[C@@H]3[C@@H]([C@H]21)[C@H](O)C[C@]1(C)[C@H](c2ccoc2)OC(=O)[C@@H]2O[C@@]231	2356708325	LIYXLAZBNYMFCV-QYULRGBYSA-N	404.415	0.962	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1N	17260847	LGFWJYIWHQTRDQ-PVWIJFIWSA-N	414.443	0.183	30	1	HCEF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@@](=O)(O)OCCS)O2)c(=O)[nH]c1=O	40488953	FBNAOHJMAFPIES-GUBZILKMSA-N	407.345	0.875	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]12CCC[C@](C)(COC(C)=O)[C@@H]1[C@H](O)[C@]3(O)OC2	195454767	JMCGQPHJXFUMBU-WGWUZCIJSA-N	406.475	0.948	30	1	HCEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(CO[C@](O)(CCCO)C2)C(=O)[C@]1(C)O	1772651002	NTGQTBBYTOAJAQ-MAODMQOUSA-N	422.430	0.833	30	1	HCEF	
C=C[C@](C)(CCC(=O)C(C)=CC(C)=CC(C)=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356855748	RSXJFVWQYWKGEP-ZWJPJJENSA-N	412.479	0.579	30	1	HCEF	
Nc1nc(N/N=C/CCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3932653	RIHYZGLJXJGSKE-OAJRQZPBSA-N	419.486	0.778	30	1	HCEF	
C[S@](=O)C[C@](C)(O)[C@@H]1OC(=O)C=C2[C@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)CC=C[C@]2(C)[C@@H]13	2356678047	QCDNEALLHMVEII-FKAVSSJZSA-N	408.472	0.633	30	1	HCEF	
C[C@@H]1CC(=O)[C@@H](O)[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(O)cccc2C1=O	28712044	SKZDTPBXHXHCTG-OTWGEVNPSA-N	400.339	0.217	30	1	HCEF	
C[C@@H]1O[C@@H](N2C(=O)/C(=C3\Nc4ccccc4C3=O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	40430230	AVXRSJWDLOZVBS-FSXYTEBQSA-N	408.410	0.880	30	1	HCEF	
CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c1c2=O	147208864	PNGZLJFKFMSBJO-OAHLLOKOSA-N	418.461	0.417	30	1	HCEF	
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	169355389	JOOFLNOPMODRHL-FRBXDNGDSA-N	417.455	0.357	30	1	HCEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C=O)[C@@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1	255191519	ABCAZQRYFPNKMH-HKGXEXKOSA-N	420.502	0.725	30	1	HCEF	
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@]13O	2356544711	ACXJWHRFZUSCNC-DETUPSSSSA-N	418.486	0.885	30	1	HCEF	
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C)CC[C@@H]12	2356759978	OEDNDLHBXUIYOG-MIKCSNIASA-N	410.463	0.347	30	1	HCEF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@@H](O)[C@@H]1O	29408707	DJOLZUMDTLSSJV-ULMVMLMRSA-N	412.450	0.016	30	1	HCEF	
CCCCCc1ccc(C#Cc2nc(C(N)=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1	45244928	VANQNEOIBSOLJI-QTQZEZTPSA-N	414.462	0.121	30	1	HCEF	
O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1	45324744	QHTFXHUNNOAYME-IKGGRYGDSA-N	402.451	0.613	30	1	HCEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12	101482441	IWDUZOQJYDGKOY-VQXITPLLSA-N	424.457	0.180	30	1	HCEF	
O=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)NCCO)c1	73161350	NIJQJBYPDVKFBW-UHFFFAOYSA-N	410.835	0.869	30	1	HCEF	
COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(=S)c2C#N)cc1	254077235	MSADRBPTGSPSRW-KMANFZQXSA-N	414.443	0.830	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)COC(C)=O)CC(=C)[C@@H]1C=C[C@@](C)(O)[C@H]21	2356763660	PVWFUOBUMUCKGB-ZXLNZJBRSA-N	418.442	0.991	30	1	HCEF	
O=C(CCCSC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCc1ccccc1)NO	26745864	LUAUIRKZXKLQLT-GJZGRUSLSA-N	422.507	0.085	30	1	HCEF	
CC[C@@](C)(NC(=O)[C@H](CCS)NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	28016369	UBOIRDJJSQYNCD-TWOQFEAHSA-N	423.535	0.606	30	1	HCEF	
C#Cc1ccc(C#Cc2cn([C@H]3CC[C@@H](COP(=O)(O)O)O3)c(=O)nc2N)cc1	98207854	IXTAGUCYLSQFGM-DLBZAZTESA-N	415.342	0.994	30	1	HCEF	in-vitro
CC=C1C[C@H](COC(C)=O)[C@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356573798	AONBPVHVHYWJNZ-LZJOCLMNSA-N	423.462	0.553	30	1	HCEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(C)=O	2356725915	BWZISNOXEJHUTI-HUTLKBDOSA-N	406.431	0.848	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)[C@H](O)[C@@H]1[C@H]2O)[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3O	49807771	OERATICAMRWIDC-ZWOBSMHRSA-N	408.491	0.581	30	1	HCEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCc3ccco3)=C(C)C1=O)[C@@H]2COC(N)=O	169309134	DLFLKIZAEOSPKN-IQINLRLBSA-N	415.402	0.200	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(C)=C2C1	2356337124	WGTPPFZNEIDERF-AVGNVTFJSA-N	410.463	0.227	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356377523	CKYDUFMLFGHULX-MUJBESKKSA-N	418.442	0.991	30	1	HCEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)O[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1	28455987	BXGMLWSUTLEEJH-ZDCRXTMVSA-N	413.460	0.635	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NO	45283498	DHBBMPKEHGHOCP-JTQLQIEISA-N	407.214	0.473	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@@H](O)[C@@]3(O)OC2	169354943	JMCGQPHJXFUMBU-ZQOJCWMHSA-N	406.475	0.948	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21	238772177	LXKUVYQBYVNGFE-AAJRMILJSA-N	418.442	0.989	30	1	HCEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@]1(O)[C@H](O)C[C@H]2C1=CC(=O)OC1	2356640957	ABCAZQRYFPNKMH-JYRCQDQOSA-N	420.502	0.725	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	39432630	VDTCUNMXRDOLHU-YSDPSAINSA-N	420.458	0.581	30	1	HCEF	biogenic,in-vitro
C=C1CC[C@@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356622026	ZBTCJWXANPBAGE-NCTAMAIASA-N	400.512	0.571	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCc2ccccc2N1	13861288	LFIGHRNZFXNOEV-JQHSSLGASA-N	414.510	0.351	30	1	HCEF	
Cn1c(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O	587891095	NJRYCQPUMARCFV-UHFFFAOYSA-N	424.240	0.799	30	1	HCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3cc(OC)c(OC)cc32)[C@@H]1O	2356295327	GOAPCCYFVCEGPY-SFFUCWETSA-N	404.423	0.564	30	1	HCEF	
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C2	2356332374	CBPAPLZOMQXEIM-ABTBVZAGSA-N	406.431	0.848	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	38938848	QEEKWUGVLLUBQB-NGPIVHDLSA-N	406.475	0.946	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCOCC4)C[C@@H]23)cc1	95866298	JBQIZOWLONRIIW-TUNNFDKTSA-N	412.486	0.609	30	1	HCEF	
O=C(C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO	96909799	LQSBYRNSENTMFE-IBGZPJMESA-N	409.442	0.579	30	1	HCEF	
CC(=O)OC[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@]2(O)CC=C1C(=O)OC[C@@H]1O	2356562071	NUNKHMPONOEVIR-SAQAWCEISA-N	424.490	0.861	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC)=C31)O2	238739584	VIRRBXJHWACOBN-CYDVCVIESA-N	424.446	0.897	30	1	HCEF	
CSC1=C(SC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O	169314897	QBUUCSVCWSTGNA-NDVKMTJKSA-N	422.528	0.959	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O[C@H](C=O)CO)n1cnc3c(N)ncnc31)O2	587392596	ZWIMCBXSICYHOT-YEHQLJQYSA-N	412.406	0.408	30	1	HCEF	
O=C(CCCSC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCc1ccccc1)NO	26745869	LUAUIRKZXKLQLT-CABCVRRESA-N	422.507	0.085	30	1	HCEF	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(=O)CCl)[C@@]2(C)[C@]12CO2	100947902	YJWDODRMMPONGJ-LPSXLJMFSA-N	412.822	0.731	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H](O)/C(C(=O)OC)=C/C=C\[C@@]1(C)O[C@H]21	238733196	OBZPFZZIYVYHLF-JPEXJKOJSA-N	420.414	0.361	30	1	HCEF	
C=C[C@@](C)(O)C/C=C\[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1	238776912	UBWUZHMCADSLDT-SOHRVHQUSA-N	416.511	0.403	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)C=C(CO)C(=O)[C@@H]3[C@@H]1C2(C)C	2356626815	JXRNDEXIIBUALC-MYLYPMAKSA-N	404.459	0.709	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	238782379	YFTPPEJHVJJJMC-MYNBUMKASA-N	404.371	0.517	30	1	HCEF	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O	27077518	NESSALHLFUWYOZ-KSZLIROESA-N	400.380	0.449	30	1	HCEF	
C/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	72112160	LZALOOWTGZEYLC-CNIKGBBLSA-N	412.479	0.019	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95700302	GRGKGKAZGUFMOE-YIOZNXECSA-N	417.506	0.902	30	1	HCEF	
COC1=C(OC)[C@]23c4c(ccc(OC)c4O)C[C@H]([C@@H]2[C@@H](OC)C1=O)N(C)C[C@H]3O	238775910	YISPJLLKAGHIDQ-NDSQTEKISA-N	405.447	0.588	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(CO)O[C@@H]2C=C[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356520262	GJDQYAUSYYHCGW-MPESTPMTSA-N	420.414	0.507	30	1	HCEF	
C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12	255275806	WHJBIIXSULJQSV-RUFKCCSMSA-N	412.479	0.116	30	1	HCEF	
C=C(N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)/C(=N\OCC(=O)O)c1cscn1	101491511	GZSUOCGWWVECOJ-TWRDMTQSSA-N	410.433	0.304	30	1	HCEF	
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C	17252373	NMHXNOKAKZGUQM-FUEZWAHWSA-N	420.443	0.833	30	1	HCEF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CCS)NC=O	28014938	HEYUULVYWOWFQZ-GJZGRUSLSA-N	409.508	0.216	30	1	HCEF	
CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(N)c1C#N	473090794	ALCDVBXXBOCFPT-UHFFFAOYSA-N	423.505	0.955	30	1	HCEF	
COC(=O)C1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@H]2CO1	2356734920	JFPLMYGECRJMOY-JTBRQZTESA-N	404.371	0.895	30	1	HCEF	
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O	84712643	SBUUNUSNCHVMON-QKWCYAJMSA-N	418.457	0.297	30	1	HCEF	
C=CCN(Cc1cccc(N)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	95555457	QTQQUBWHRKRUKU-WVSUBDOOSA-N	411.466	0.298	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95714477	FHGUGJSHYZRSAF-CUYVQJCZSA-N	403.479	0.512	30	1	HCEF	
CCOC(=O)c1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1N	105154156	JGGUNESLVOCSEG-UHFFFAOYSA-N	424.497	0.204	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@@H]([C@@H]3C(C)(C)O)[C@H](OC)[C@@]12C	2356469015	YHTIANJQSDPRAG-DYGYCUJUSA-N	424.446	0.068	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356595840	VIRRBXJHWACOBN-JWOSDPRPSA-N	424.446	0.897	30	1	HCEF	
CC(=O)OC[C@]1(C)[C@@H]2[C@@H]3C=C(CO)C[C@@H]4C(=O)C(C)=C[C@@H]4[C@]3(O)[C@H](C)[C@@H](O)[C@@]21O	2356653289	AHXWRAONKCUNMT-SKLMKYGGSA-N	406.475	0.358	30	1	HCEF	
C=CC(=C)CC[C@H](OC(C)=O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356475504	GTTUNXIKMRJZGS-BPCAWRKVSA-N	416.467	0.606	30	1	HCEF	
C=C1[C@H]2C[C@H](O)[C@@H]3[C@@](C2)(C(=O)O[C@@H]2C[C@H](O)C(C)(C)[C@@H]4[C@H](O)OC[C@]432)[C@@H]1OC(C)=O	2356734854	ALIFBGCDGDBHLU-LRCBMEQBSA-N	422.474	0.529	30	1	HCEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCOCC1)C(C)(C)C	13802385	FTWOUUKMIDBQOJ-QLFBSQMISA-N	400.520	0.132	30	1	HCEF	
C#CCOc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1	116100715	IUQYEXNYGXRMGR-OAHLLOKOSA-N	421.475	0.593	30	1	HCEF	
N[C@@H](CN1C=CC(=O)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)C(=O)O	587581056	FWXGDGQTEHRVEW-IBNJYYFUSA-N	410.382	0.903	30	1	HCEF	
C=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@H](O[C@@H]3O[C@H](OC)[C@H](O)[C@H](O)[C@@H]3O)[C@]2(C)O)C[C@@H]1O	2356385008	FUWQFPQLLCISDU-UYTLQWINSA-N	416.511	0.297	30	1	HCEF	
C=C[C@@](C)(O)CC=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356497636	UBWUZHMCADSLDT-REMJAVDESA-N	416.511	0.403	30	1	HCEF	
Nc1nc(N/N=C/CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405487	CEULIZARKMXCMY-OAJRQZPBSA-N	413.438	0.051	30	1	HCEF	
C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(F)c1	26737404	RSZFMBZHJXMSSG-ZKVKIDQDSA-N	409.410	0.116	30	1	HCEF	
CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	103524691	DZPLNLGQWDPUJX-YCSIKPPBSA-N	416.522	0.943	30	1	HCEF	biogenic,in-vitro
CN(C)CCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38151287	FRDJNHPTNDWOFL-UHFFFAOYSA-N	416.507	0.842	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21	257429968	GVRZCIYFKOQSQL-OSVNDDMPSA-N	416.382	0.187	30	1	HCEF	endogenous,in-man
CC1=C2C[C@](O)(C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H](C)[C@@H]2CC1=O	2356417972	STGKUWZEHAOKMQ-UCOOQNEMSA-N	414.495	0.038	30	1	HCEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356582852	ZJORHKDLSPRMKY-BERLURQNSA-N	400.512	0.574	30	1	HCEF	
CN1C(=O)C(C(=O)[C@]2(C)[C@H](C=CCO)C=C[C@@H]3C[C@H](CO)CC[C@H]32)=C(O)[C@H]1CO	2356718441	WDOJQPRSZFSILE-HTTJXECZSA-N	405.491	0.966	30	1	HCEF	
C=C1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C)CC[C@H]12	2356759976	OEDNDLHBXUIYOG-BHQCHZOVSA-N	410.463	0.347	30	1	HCEF	
Cc1ncc(COP(=O)(O)O)c(C/N=C(/C=C\CP(=O)(O)O)C(=O)O)c1O	35281996	VKWJKURKEYQKKW-PFWGYPMPSA-N	424.239	0.464	30	1	HCEF	in-vivo
O=C(Cc1ccc(NC(=O)Cn2cnc3c(N4CCOCC4)ncnc32)cc1)NO	221248152	NXXMJQVGEBDVID-UHFFFAOYSA-N	411.422	0.350	30	1	HCEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(CO[C@@](O)(CCCO)C2)C(=O)[C@@]1(C)O	2356412318	NTGQTBBYTOAJAQ-CZAAIQMYSA-N	422.430	0.833	30	1	HCEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@]1(O)[C@@H](O)C[C@H]2C1=CC(=O)OC1	2356640962	ABCAZQRYFPNKMH-NPXWPCBJSA-N	420.502	0.725	30	1	HCEF	
CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC/C=N/N1CCOCC1	13442650	YRMAUEZXQRVADO-MTRWVZMLSA-N	400.476	0.563	30	1	HCEF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	253637191	SCOIMIZQNDXTMD-CRZFSTRJSA-N	414.445	0.793	30	1	HCEF	
CC(C)CCCCC(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)[C@@]1(CO)CO1)[C@@H](C)O	26990413	WZMUILWAFUNIJK-BZSOYRFXSA-N	414.543	0.930	30	1	HCEF	
CNC[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95714919	YKPATWWTYGHHLZ-IIDMSEBBSA-N	410.536	0.797	30	1	HCEF	
C=C1C[C@]23C(=O)C(=O)[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)C[C@]46[C@@H]([C@H]2C(=O)[C@H]1C[C@]36O)N(C)C5	238759715	HSOAVZHRXNTXCR-FCNXFZRWSA-N	413.470	0.683	30	1	HCEF	
C=C1[C@@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@]1(O)OC[C@]32[C@H](O)CCC(C)(C)[C@H]2[C@@H]1O	238760239	GPEGTSAHBPPFTF-OAXKTOFVSA-N	408.491	0.738	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	2356337125	WGTPPFZNEIDERF-GUXJPWMASA-N	410.463	0.227	30	1	HCEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@H](O)[C@@H]1O	12405636	DJOLZUMDTLSSJV-KSVNGYGVSA-N	412.450	0.016	30	1	HCEF	
C[C@@H]1C[C@H]2[C@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	95618807	RVBSTEHLLHXILB-XWXDNDDXSA-N	408.466	0.867	30	1	HCEF	world
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]([C@@H]1O[C@H]12)[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356476455	IYEWNYOCXKRRNL-VQHVJCEISA-N	406.475	0.755	30	1	HCEF	
CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)[C@@H](O)O1	2356718614	AWAFQUDYYMTSLY-PCCBWWKXSA-N	416.382	0.940	30	1	HCEF	
O=C(CSc1cc(Cl)nc(Cl)c1)N[C@H]1CN(OS(=O)(=O)O)C1=O	40455237	CRAPGRQBTPDBAE-LURJTMIESA-N	402.237	0.542	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@H]2C	2356454132	ZUXDAUFWFOCRLZ-VXJOJTGRSA-N	412.479	0.019	30	1	HCEF	
C#Cc1nn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857559260	NIQOIMUVCHGRSS-KQVLKZGSSA-N	401.810	0.396	30	1	HCEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@@]3([C@@H]1O)[C@@H]2O	95914764	SCQGHCFEGSHMDK-RNJVMHTRSA-N	408.491	0.738	30	1	HCEF	biogenic,in-vitro
CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@@H]1CN	217110206	RSWSYKBZJLJUQT-PRXSYNTASA-N	407.377	0.914	30	1	HCEF	
C=C[C@@](C)(CC=C[C@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356735785	QRGRNEUSNHIAOU-WUMWUFLWSA-N	416.511	0.403	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714481	FHGUGJSHYZRSAF-GJRWTSMGSA-N	403.479	0.512	30	1	HCEF	
CN1CCN(c2ccc3nc(C4=C(O)C(=O)c5c(nc(CO)n5C)C4=O)[nH]c3n2)CC1	1656732	LLQKRTUBWGEDEV-UHFFFAOYSA-N	423.433	0.284	30	1	HCEF	
C=C1CC[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]12	257525412	QSICJOYMTYAQST-QSGASTATSA-N	410.463	0.036	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](O[C@@H](C=O)CO)n1cnc3c(N)ncnc31)O2	587392594	ZWIMCBXSICYHOT-PJZBOPKMSA-N	412.406	0.408	30	1	HCEF	
CCc1c(C(=O)N=C(N)N)[nH]c(Cc2[nH]c(C(=O)N=C(N)N)c(CC)c2C)c1C	26167271	GNGANYNWRQYOAG-UHFFFAOYSA-N	400.487	0.502	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O	85542066	UDOQTYDWKGQXFY-NSFVMHNYSA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
COC(=O)[C@@H]1[C@H]2C[C@@](N)(NC[C@]23O[C@@H]3C)[C@]23Nc4ccccc4[C@]12C[C@@H](OC)O3	2356411673	WJRBYSWHYNEIRP-DGCAQWSLSA-N	401.463	0.664	30	1	HCEF	
C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@@H]12	2356421828	WHJBIIXSULJQSV-ZGPKYUKJSA-N	412.479	0.116	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@]2(C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@@H]2C1	2356465519	XGBLAAVKNYADBQ-KYWKRLDPSA-N	412.479	0.585	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]2[C@H](O)C[C@H]1[C@H]3OC(C)=O	2356781541	IUTQENBSCNDASJ-KHGYCOSASA-N	420.458	0.737	30	1	HCEF	
Cn1c(O)c(/C=N\CCN2CCN(C(=O)Nc3ccccc3)CC2)c(=O)n(C)c1=O	1779633613	IQBUOABPGWVMMZ-STZFKDTASA-N	414.466	0.058	30	1	HCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C=CC)[C@@H]12	2356726089	WNDZOMQRKSAZFN-MRDCCODGSA-N	422.430	0.631	30	1	HCEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)[C@H]([C@@H]3OCO[C@@H]3[C@@]4(C)O)[C@@]2(C)C1=O	85531528	PTNGNIZYEVURDF-ITQASVMHSA-N	422.474	0.937	30	1	HCEF	biogenic,in-vitro
C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)cc2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O	86005073	ZWKNCUQZWIAEDC-JLGLTBGDSA-N	416.382	0.920	30	1	HCEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@@H]1O[C@H](O)[C@H]4[C@@](CO)([C@H](CC[C@@]4(C)COC(C)=O)OC2=O)[C@H]13	2356658053	DESAYGPOWNGKKW-FCUYKMQESA-N	420.458	0.739	30	1	HCEF	
C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356761819	FMCCZSFBYFYVDN-QKSDOLQOSA-N	420.502	0.869	30	1	HCEF	
CNC[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95726063	YIDCJSIMEGPZQS-FCEWJHQRSA-N	409.552	0.588	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C(=C(C)CC[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356522548	KXERBRDCHITEBI-ILONAFTNSA-N	412.479	0.729	30	1	HCEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C	95700791	UGXKLSUPAKEXSI-YIOZNXECSA-N	410.536	0.749	30	1	HCEF	
O=C(C=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1O	2356606869	HKSOEGFPZGFKTM-TXVWBRJLSA-N	402.399	0.467	30	1	HCEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)[C@H](O)C[C@]34C=O)[C@@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1	1911571818	ABCAZQRYFPNKMH-SGOMQPFDSA-N	420.502	0.725	30	1	HCEF	
NS(=O)(=O)c1ccc(CCNC(=O)C2=C/C(=C3/C=C(Cl)C=CC3=O)NN2)cc1	100611889	CQYSLUPKLNHVJM-CCEZHUSRSA-N	420.878	0.500	30	3	HCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@@H]([C@@H]3O[C@@H]3C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3C[C@]12C[C@@]3(C)O	95753670	IONWCZKSTMAXMV-CRRNJOFASA-N	410.507	0.756	30	1	HCEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]21	2356836910	LEZBOCCZBUUWLQ-PQTROMPISA-N	405.476	0.233	30	1	HCEF	
C=C[C@@](C)(O)CC/C=C(\C)CC[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(C)O	238750223	PFJDJYAPRBPXLV-QWLHENBJSA-N	418.527	0.386	30	1	HCEF	
C=C1[C@H](O)[C@@]23C[C@@]14OC(C)(C)O[C@@H]4C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	2356566786	UCBKRGYKXGZHIN-WGQFECHKSA-N	418.442	0.767	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cncc([N+](=O)[O-])c3[nH]2)cc1	586940673	ZWOIMAMLMAWESU-UHFFFAOYSA-N	415.391	0.332	30	1	HCEF	
CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H](C(=O)NO)C1	1857756289	OFVVNROHJMDYFT-GFCCVEGCSA-N	420.285	0.566	30	1	HCEF	
CC(C)=CCC[C@]12O[C@@H]1[C@H](c1cc(O)ccc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)OC2=O	2356326639	YWBKQAJSITXARE-SQENJGETSA-N	422.430	0.692	30	1	HCEF	
COC1=C[C@H](O)C2=C(C=CC[C@H](O)[C@H](O)C(=O)C=CC[C@H](C)OC2=O)C1(F)F	1857627439	MGYLTQDOBWOTOH-KCGLVANISA-N	400.374	0.952	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	2356454129	ZUXDAUFWFOCRLZ-LWNMTAKFSA-N	412.479	0.019	30	1	HCEF	
CN1CCN(Cc2c(C(N)=O)nc3n2CCOc2ccc(C#CC(C)(C)O)cc2-3)CC1	215753319	DTQPZVYGVPFJFO-UHFFFAOYSA-N	423.517	0.911	30	1	HCEF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)OCCS)O2)c(=O)[nH]c1=O	27309764	FBNAOHJMAFPIES-OPRDCNLKSA-N	407.345	0.875	30	1	HCEF	
CN[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]12	584879849	IIHPMGDKNZPGON-QYAMTVPHSA-N	412.398	0.114	30	1	HCEF	in-vitro
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]([C@@H]1O[C@H]12)[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356476453	IYEWNYOCXKRRNL-CQFDEYMUSA-N	406.475	0.755	30	1	HCEF	
CC(=C/C(=O)O)/C=C/[C@@]1(O)C=CC(=O)C[C@]1(C)COC(=O)C[C@@](C)(O)CC(=O)O	238741604	LQOHVNQOXUUPAV-NETYDWIQSA-N	410.419	0.999	30	1	HCEF	
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCc1ccc(C(=O)NO)cc1	1857587672	QBMSZSBAPJVVGH-UHFFFAOYSA-N	414.418	0.464	30	1	HCEF	
C=C1[C@H]2CC[C@@H]3[C@@]45C(=O)O[C@@](O)([C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@H]2O)[C@@H]1O	2356445874	RIGOPXZOWRKRQX-VKKBMDKNSA-N	422.474	0.265	30	1	HCEF	
O=C(C=Cc1ccc(O)c(C[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)c1O)c1ccc(O)cc1	2356560250	QRXMETOOCJOASL-URZNZNTCSA-N	418.398	0.042	30	1	HCEF	
N#C[C@H]1C[C@@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2	1911575257	OCNRQCROIYCWQL-NTHKCUKCSA-N	412.429	0.403	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@H](O)C[C@H]2[C@@]1(C)[C@@H](O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	2356679976	OJUPVBIXFGJPEJ-AHFWRQGESA-N	408.491	0.579	30	1	HCEF	
CC(C=C[C@]1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1O	2356689894	DMBDZHVALRXOEF-ZEFBCVDJSA-N	420.458	0.300	30	1	HCEF	
C/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	72114247	ZUXDAUFWFOCRLZ-LBZWAWMTSA-N	412.479	0.019	30	1	HCEF	
CN[C@]12CC3(C=C(OC)C(=O)C(OC)=C3)O[C@@]1(Cc1ccc(OC)cc1)NC(=O)N2	199643874	DKEPKJBLWYCAAD-LEWJYISDSA-N	415.446	0.965	30	1	HCEF	
O=C(CCCCCn1ncc2c(N3CCOCC3)nc(N3CCOCC3)nc21)NO	1857559171	VODKFUSAIILJOX-UHFFFAOYSA-N	419.486	0.565	30	1	HCEF	
COc1cnc2c(c1)c(C(N)=O)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1	1857647098	GWAKKMHJHVKVNT-NRFANRHFSA-N	405.414	0.473	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@@]23C[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@@](C)(O)C3	2356564741	ASDPUXKPNOGLSZ-ROLKCQIVSA-N	410.507	0.756	30	1	HCEF	
CO[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N)c1ccccc1	26953764	MNRGKDPLVYDHCV-IKGGRYGDSA-N	403.483	0.102	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3O[C@@H]3C=C(OC(C)=O)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	2356623040	REFNWDWVWISQNC-RIYIAQOBSA-N	420.414	0.709	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccco4)C3=O)N1C[C@H]1N[C@@H]12	100797410	DLFLKIZAEOSPKN-SMCRDINYSA-N	415.402	0.200	30	1	HCEF	
CN(Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928517	BPBAORPYAAQRIW-UHFFFAOYSA-N	405.461	0.903	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356686254	YFTPPEJHVJJJMC-OBZTUIKSSA-N	404.371	0.517	30	1	HCEF	
C=C1[C@@H]2CC[C@H]3[C@@]45C(=O)O[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@@H]1O)[C@@H]2O	238742176	RIGOPXZOWRKRQX-LGZSUSMQSA-N	422.474	0.265	30	1	HCEF	
O=C(CCCCn1ncc2c(N3CCOCC3)nc(N3CCOCC3)nc21)NO	1857564054	RNEZGAYDEUWHCR-UHFFFAOYSA-N	405.459	0.175	30	1	HCEF	
CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2[N+](=O)[O-])nn1)C(=O)NO	1857637871	FHFDLSKSBOIPSI-AWEZNQCLSA-N	405.415	0.954	30	1	HCEF	
C=C(C)[C@H](C[C@@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)C(=C)C)OC(C)=O	2356418871	ZJRJGAUGFAKVDQ-FLIUJYPFSA-N	416.467	0.464	30	1	HCEF	
COC(=O)C[C@@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O1)O[C@H](C)C[C@@H](O)[C@@H]2O	2356413579	FCQDOFMWLSTZJE-ZBFQCADRSA-N	418.398	0.647	30	1	HCEF	
C[C@@]1(O)OC[C@H]2CC(=O)[C@@H]3[C@H]([C@H](O)C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]534)[C@@H]21	95485940	LIYXLAZBNYMFCV-VHYQMNFOSA-N	404.415	0.962	30	1	HCEF	biogenic,in-vitro
C=C(CO)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356686397	DHLDWFSZIKTYOW-PDOZGGDVSA-N	422.430	0.348	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	85645536	CPXNGRILBNEVQL-DDVUFIMFSA-N	402.440	0.520	30	1	HCEF	in-man
COC(=O)/C=c1\s/c(=C(/C#N)C(=O)NCc2ccco2)n(-c2ccc(C)cc2)c1=O	101673002	OVWWMYXCLRNJCT-VWNHKWTJSA-N	423.450	0.745	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	137286069	LXPUEZXGVYMAKT-AQJBMNTFSA-N	420.414	0.965	30	1	HCEF	
C=CCNC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N1CCC[C@H]1C(=O)OC	2356316808	RDNHHYKVBYFYFA-VYDXJSESSA-N	406.483	0.571	30	1	HCEF	
COc1cc(O)c2c(O)c3c(cc2c1)C[C@]1(O)CC(O)=C(C(C)=O)C(=O)[C@]1(O)C3=O	14293954	CHBGBJNXHMNLOQ-SFTDATJTSA-N	414.366	0.835	30	1	HCEF	biogenic,in-vitro
C=C1C(=O)[C@@]23C(=O)OC[C@@]4([C@@H](CO)C(C)(C)CC[C@H]4OC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@@H]3O	2356541306	ADAVRJAERLROQG-DOUKFEKBSA-N	422.474	0.373	30	1	HCEF	
CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO	3799273	NFRICHJLQIOONF-SJORKVTESA-N	417.462	0.925	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1	95797803	ZIMAPJFGDORBSC-URVUXULASA-N	405.454	0.891	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@]2(C)CCC=C(C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356384240	MJSUVEADTASQDQ-RYWNCTKLSA-N	412.479	0.729	30	1	HCEF	
C=C1C(=O)[C@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@@H](O)[C@@]3(O)OC2	169354946	JMCGQPHJXFUMBU-GSNXVANESA-N	406.475	0.948	30	1	HCEF	
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=O)[C@@H]3C(=O)N21	199562780	IWAKQLWJQYSFDD-HPEXNQPKSA-N	419.384	0.264	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@]2(O)C=C(C)CCC(=O)[C@@H](C)[C@H]1O	2356397837	JMEGYYRXERXHDP-CNZTYRRKSA-N	422.430	0.886	30	1	HCEF	
C=CC[C@@]1(CC=C(C)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C2OCOC2=CC1=O	2356412102	HSHUXIJUAOGNGN-MTNDGHDBSA-N	424.446	0.057	30	1	HCEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)NCC(F)F	220008960	WDZVDLZGHBHFNI-IBGZPJMESA-N	422.363	0.664	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2oc1=O	2356285874	USJIZVPRNYRDEY-GJNTUIEKSA-N	422.430	0.444	30	1	HCEF	
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccnc(SC)n3)NC(=O)NC1=O)C2	167596300	QLFVYQZANSTHDO-FQEVSTJZSA-N	423.454	0.793	30	1	HCEF	
COC(=O)C/C=C\[C@H](C)[C@H](/C=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	195466706	JOOFLNOPMODRHL-QZQDFVBGSA-N	417.455	0.357	30	1	HCEF	
CCC[C@@H]1O[C@H](C)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)=CC3=O	2356739230	KKFVOJHDMMTCDA-KACBASJZSA-N	418.442	0.982	30	1	HCEF	
NCCCC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	48998852	WDMWSJRCDLZBBZ-HOTGVXAUSA-N	405.524	0.224	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	299814498	KPMVLRUNOSMDBY-JLPXDJIOSA-N	415.427	0.306	30	1	HCEF	
C=C1[C@@H](OC(C)=O)[C@]23C[C@@]1(O)CC[C@H]2[C@]12CO[C@H](CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O	39350753	SKMNKANUBIXNBF-UEVALPNXSA-N	404.459	0.950	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](CO)CO3)C1=O	219428852	AQSANNPIPFFKAT-ODXCJYRJSA-N	413.455	0.322	30	1	HCEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@](C)(O)C(=O)NO	3821309	SRVJEHMEZKLIMK-TWOQFEAHSA-N	409.483	0.387	30	1	HCEF	
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	40499145	QGTZYWHKSXJWLY-UKDFGJLASA-N	412.479	0.533	30	1	HCEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2/C(=C/O)[C@@H]4O	238769567	LSRPMZZRSYVGLR-HSYJFPAKSA-N	406.431	0.157	30	1	HCEF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	27641298	ILEMKIHPSTWKCL-HXZSLLSJSA-N	424.446	0.667	30	1	HCEF	
C=C[C@](C)(CCC=C(C)CC[C@H](O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356532803	YMBIFCWAAQZSSV-UPMRRPSVSA-N	418.527	0.386	30	1	HCEF	
CCCCC#Cc1nc(N)c2ncn([C@H]3O[C@H](C(=O)NCCC)[C@@H](O)[C@H]3O)c2n1	49014269	GKWQUKNUAYQVQA-YGTYGHESSA-N	402.455	0.096	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC(=O)[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	95914597	REFIHMWJFFYWEB-WMWOWNBCSA-N	406.475	0.787	30	1	HCEF	biogenic,in-vitro
CC(=O)O[C@@H]1C[C@@]23C[C@]4(C)O[C@@H](C[C@@H]4[C@H]2O)[C@H]3[C@@](C)(O)[C@@H]2[C@@H]3O[C@@H]3C(C)(C)[C@]21O	1857645443	SGWKEWSNFBVRKR-DXVYRETQSA-N	408.491	0.772	30	1	HCEF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSC)NC(=O)CS	27999781	OBGMWYHOGUQCPX-GJZGRUSLSA-N	408.549	0.719	30	1	HCEF	
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC)C[C@@H]2C(=O)NO)cc1	28526805	XRGWUGBXRHDGDG-OAHLLOKOSA-N	411.436	0.035	30	1	HCEF	
C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)[C@@H](O)O1	72180016	AWAFQUDYYMTSLY-QWOQCBQGSA-N	416.382	0.940	30	1	HCEF	in-vitro
C[C@H](C#N)c1cc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1	299854422	YTOXSWLGTVZLAU-HTQNAENASA-N	418.402	0.164	30	1	HCEF	
Cc1c(C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857602395	JZIHUAGGBAHOBS-KRWDZBQOSA-N	408.466	0.823	30	1	HCEF	
CC(C)=CCC[C@]12O[C@@H]1[C@H](c1cc(O)ccc1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)OC2=O	2356326634	YWBKQAJSITXARE-AWCDCZMSSA-N	422.430	0.692	30	1	HCEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3ccc4c(c3)OCO4)S[C@@H]12	2356864360	VTWFKYMATIWKFN-PQTROMPISA-N	405.476	0.863	30	1	HCEF	
CONc1nc(C#Cc2ccc(C)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3948103	QEUCNKIJAMGFSL-AEVYOOLXSA-N	411.418	0.119	30	1	HCEF	in-vivo
Cc1ccc(NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1	58598904	SSCHZRVZAGDOEK-CVEARBPZSA-N	419.486	0.437	30	1	HCEF	
C[S@](=O)C[C@](C)(O)[C@@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@@H]1OC(=O)[C@@]3(C)CC=C[C@]2(C)[C@@H]13	2356678050	QCDNEALLHMVEII-WIIGZYJZSA-N	408.472	0.633	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](C)C(=O)[C@]23C[C@H](C)[C@H](O)[C@]2(C=C(C)[C@H](O)[C@H](O)[C@H]2[C@H]1C2(C)C)O3	2356537863	JFZZVNOEGLOJCR-YJKCTUFYSA-N	408.491	0.986	30	1	HCEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCCC)[C@H](O)[C@H]3O)c2n1	26735886	GKWQUKNUAYQVQA-BKEDOTJMSA-N	402.455	0.096	30	1	HCEF	
CS(=O)(=O)OC(=O)O[C@@H]1CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@H]12	40430328	WKQPRVATWUTUKE-REWJHTLYSA-N	401.393	0.560	30	1	HCEF	
CC(=O)OCC1=C(CCC#N)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2[S@](=O)C1	102915454	KXQOUFACXSICMS-SEXAOGGLSA-N	421.500	0.827	30	1	HCEF	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H]3O[S@](=O)O[C@H]32)c(=O)nc1O	504108549	QKUUEHXPYMSZND-SKDKLHAJSA-N	408.388	0.374	30	1	HCEF	biogenic
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1O	17260958	KPMVLRUNOSMDBY-QPINGOCPSA-N	415.427	0.306	30	1	HCEF	
C/C(=N\NC(=N)N)c1cc(I)cc(/C(C)=N/NC(=N)N)c1	27326485	ACLRIQMFSYGUTG-JRGWAENISA-N	400.228	0.705	30	1	HCEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@@]45CO[C@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3(C2)[C@@H]1O	169645240	SFCLRXHKJPXWAT-ZPZIEGDJSA-N	408.491	0.738	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238738235	DCKQBSRRWHRWQR-PEULYYRBSA-N	400.512	0.573	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12	238776991	ZFFQDPLDTMMAKO-QYEDIPBASA-N	420.414	0.361	30	1	HCEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@]3(C)CC[C@H]12	2356384274	NQBYUJUKDCQZBE-RTNVIKOESA-N	410.463	0.180	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CCC[C@]1(C)O[C@H]21	2356596602	OAVLJKJOAQWGEG-BOYRHKHPSA-N	422.430	0.585	30	1	HCEF	
C=CCNC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@H]1C(=O)N1CCC[C@H]1C(=O)OC	2356316807	RDNHHYKVBYFYFA-HLLBOEOZSA-N	406.483	0.571	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C(=O)NO)cc1	13804635	XSGJDCITTFQFMZ-KRWDZBQOSA-N	419.459	0.716	30	1	HCEF	
COC(=O)C[C@@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O1)O[C@H](C)C[C@@H](O)[C@H]2O	2356413577	FCQDOFMWLSTZJE-PVNYRKSQSA-N	418.398	0.647	30	1	HCEF	
COc1ccc([C@H]2CC(=O)N=C3SC(N)=c4c(N)c(C#N)c(N)nc4=C32)cc1OC	100616079	QLNRNSGTYAOCIP-SECBINFHSA-N	422.470	0.169	30	3	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O	14777811	XQWFHGOIUZFQPJ-ZNOQRXGCSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	238772285	ZBTCJWXANPBAGE-LUKDBAKSSA-N	400.512	0.571	30	1	HCEF	
O=C(C=Cc1ccc(O)c(C[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c1O)c1ccc(O)cc1	2356560249	QRXMETOOCJOASL-OSTWSGHESA-N	418.398	0.042	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@](C)(O)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356710182	QWBLTCODGSIAOX-DILOTOHQSA-N	410.419	0.243	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc21	13481345	GVRZCIYFKOQSQL-RLGCELCMSA-N	416.382	0.187	30	1	HCEF	in-man
CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@@H]3C[C@@H]([C@@H]12)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@]13OCO[C@H]23	255196356	AQELCJOMPNYNFK-FRYAJNIMSA-N	405.491	0.126	30	1	HCEF	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@@H](O)[C@@H]1O	29408704	DJOLZUMDTLSSJV-MFCZKXCZSA-N	412.450	0.016	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@@H]2[C@H]3CN(S(C)(=O)=O)CCCCN3[C@H]2CO)cc1	95877125	YEHATWKIPRQBPF-HSALFYBXSA-N	406.548	0.993	30	1	HCEF	
O=C(C=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1cccc(O)c1O	2356536945	FCARTXFTNXJKAO-VLQCVTHLSA-N	418.398	0.173	30	1	HCEF	
Cc1cc(C)cc(N=C2N[C@H]3[C@@H](S2)[C@H](C(=O)NCCN(C)C)C[C@@H](O)[C@H]3O)c1	2356872640	ZANLETHXXBFMTM-ZKXLYKBJSA-N	406.552	0.784	30	1	HCEF	
O=C1C=C/C(=C\NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)C(O)=C1	13118855	IFXLADZCMZVREN-BUHFOSPRSA-N	400.439	0.531	30	3	HCEF	
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(C(=O)NO)cc1	473097175	DDBFXTTZJBZLEH-UHFFFAOYSA-N	403.416	0.657	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC/C=C(\C)CC[C@@H]12	523042126	OEDNDLHBXUIYOG-LGFVOGADSA-N	410.463	0.347	30	1	HCEF	biogenic
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@H]1[C@H]2O)[C@@]1(C)CC[C@@H](O)[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O	2356443779	YPLMIQNBXYBHSZ-VHZCIMCGSA-N	408.491	0.581	30	1	HCEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCCO)n2)cc1	38145044	DAJHYBRFYWDMMM-UHFFFAOYSA-N	403.464	0.663	30	1	HCEF	
N#C[C@@H]1C[C@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2	1911581611	OCNRQCROIYCWQL-QULAYQROSA-N	412.429	0.403	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1O	2356628969	MZVNOJAOJRNZHT-TWUVWWFLSA-N	418.398	0.214	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356686252	YFTPPEJHVJJJMC-KNTRFNDTSA-N	404.371	0.517	30	1	HCEF	
COc1cc2c(cc1OC)S(=O)(=O)N[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)C2	13864462	RAVKKRCZWPMFFG-JKSUJKDBSA-N	418.471	0.833	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@](C)(O)[C@H](OC(=O)C(C)C)[C@H](O)[C@@H]12	523041794	SNDQMVKMRFXZNM-ZPHMWBOVSA-N	408.447	0.902	30	1	HCEF	biogenic
CN1C(=C2C(=N/NC(=N)N)/c3ccccc3N/2C)/C(=N/NC(=N)N)c2ccccc21	1857627610	AEHKKFREHJLKMX-UACCMUGASA-N	402.466	0.872	30	1	HCEF	
CCC/N=C1/N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12	104188749	WIAACPWGXWLMSQ-QDYOGBJSSA-N	412.490	0.768	30	3	HCEF	
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)[C@@]1(CO)CO1	26986933	IUDBVFIQSSOIDB-GQIGUUNPSA-N	400.516	0.541	30	1	HCEF	
C[C@@H]1[C@H](NC(=O)CSc2cc(Cl)nc(Cl)c2)C(=O)N1OS(=O)(=O)O	40457031	PUDUDVXSSJXRIL-FWOIEVBISA-N	416.264	0.930	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1N	299814520	LGFWJYIWHQTRDQ-QGHZAEEISA-N	414.443	0.183	30	1	HCEF	
COC(=O)c1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857618818	WVKZNJMKOABADA-AWEZNQCLSA-N	404.427	0.773	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12[C@@H](OCC)O[C@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O	2356335543	CEINIYPVMZSXKB-OISBFHAFSA-N	408.491	0.738	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356384237	MJSUVEADTASQDQ-IPRXYMAGSA-N	412.479	0.729	30	1	HCEF	
NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/O)s1	1857563827	DHFYFGKRFYRSEE-CAOOACKPSA-N	420.270	0.959	30	1	HCEF	
N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)c1ccc(O)cc1	82065724	JTMGBJPMCHJURO-KRWDZBQOSA-N	401.444	0.745	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12	169322117	DGUOEMCUTWLIGZ-ZPYPVQIUSA-N	410.430	0.502	30	1	HCEF	
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)C2CCN(C(C)=O)CC2)cc1	13586027	MDNQMINKKFNDQI-SFHVURJKSA-N	408.476	0.995	30	1	HCEF	
CC[C@@H](C)[C@@H](CN[C@H](C(=O)N[C@H]1CCOC1=O)[C@H](C)CC)NC[C@@H](N)CS	26636828	SSUQYMRCKYEGEO-IKIFYQGPSA-N	402.605	0.684	30	1	HCEF	
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC)CC[C@H]2C(=O)NO)cc1	28128091	ROWNCZWVCCMTQI-KRWDZBQOSA-N	423.491	0.596	30	1	HCEF	
CCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1	43207518	GULFOOMFOLZGEA-GJZGRUSLSA-N	411.478	0.508	30	1	HCEF	
CC1CCN(C2=CC(=O)c3c(O)c4c(c(O)c3C2=O)C[C@](C)(O)[C@H](O)[C@H]4O)CC1	201836629	QQMIBFZXTABSOU-HBMCJLEFSA-N	403.431	0.794	30	1	HCEF	
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C2	2356332377	CBPAPLZOMQXEIM-JUEKAOKDSA-N	406.431	0.848	30	1	HCEF	
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	221085484	IOZAANSUHQTFSW-VCDIMFAJSA-N	406.475	0.501	30	1	HCEF	
C=CC[C@]1(CC=C(C)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C2OCOC2=CC1=O	2356412103	HSHUXIJUAOGNGN-RIHSIYIJSA-N	424.446	0.057	30	1	HCEF	
N#C/C(c1nc(O)c2ccccc2n1)=c1/[nH]c(=C2C(=O)NC(=O)NC2=O)c2ccccc12	38632917	LXTSYFWAWPPLKN-SSZFMOIBSA-N	424.376	0.056	30	1	HCEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C	95708266	YCYACOZPZQWYBB-ABSDTBQOSA-N	423.579	0.930	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714465	FHGUGJSHYZRSAF-NXEZDXNNSA-N	403.479	0.512	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1O	253986991	SYDNPHFWTKACIZ-QEKAFGJVSA-N	402.399	0.467	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C	2356454131	ZUXDAUFWFOCRLZ-QTWZDWRYSA-N	412.479	0.019	30	1	HCEF	
CC(C)(C)[C@H](NC(=O)[C@H](C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O	26937337	XJXBTXINGWHTHD-NKKGCODLSA-N	405.495	0.680	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	95795102	DUFLBGPFMCCCEO-JAXLGGSGSA-N	405.454	0.891	30	1	HCEF	
CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@@H](C3)[C@@H]4C(=O)NO)c(F)c2)C(=O)O1	101020706	QHYKUFIRDJKUHO-UUIJZJDISA-N	410.377	0.614	30	1	HCEF	
COC(=O)C/C=C\[C@H](C)[C@H](/C=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	195466701	JOOFLNOPMODRHL-QIFWISITSA-N	417.455	0.357	30	1	HCEF	
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]4(C)[C@H]2CC(=O)[C@H]1[C@H]3O	2356393043	XNEVKRBXUHLYDL-STRMONBGSA-N	408.491	0.579	30	1	HCEF	
CC(=O)OCC1=C(CCC#N)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2[S@@](=O)C1	5841277	KXQOUFACXSICMS-BTGFUCPRSA-N	421.500	0.827	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@@H]([C@@H]3C(C)C)[C@H](OC)[C@]12C	2356535123	XNLVUHNJGQSSNW-NAFCROQMSA-N	408.447	0.953	30	1	HCEF	
CC(C=C[C@H]1C(C)(C)[C@@H](O)CC[C@@]1(C)O)=C[C@H](O)[C@]12O[C@@H]1[C@@H](O)C(CO)=C[C@H]2O	2356723673	QNKOHRFNLSYLSF-MZUUPKFYSA-N	410.507	0.190	30	1	HCEF	
C[C@H]1[C@H](NC(=O)CSc2cc(Cl)nc(Cl)c2)C(=O)N1OS(=O)(=O)O	40685095	PUDUDVXSSJXRIL-RRAGMBSWSA-N	416.264	0.930	30	1	HCEF	
CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	195442235	DRVTZGRVLXWICM-JQPUMPBESA-N	408.495	0.947	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H]3OC(=O)O[C@]3(CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]21	2356760595	XNSQXEYGZOWTDK-WIGDFRRSSA-N	406.387	0.407	30	1	HCEF	
C=CCN(CCOC)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C	14947978	NKKBOUBMVAAJAF-UHFFFAOYSA-N	407.539	0.505	30	1	HCEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O	95700788	UGXKLSUPAKEXSI-YYAJDYIMSA-N	410.536	0.749	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(Cl)ncnc3[nH]2)cc1	586940596	YFBFFJNDKLYTEC-UHFFFAOYSA-N	405.827	0.473	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)NCC)c1=O	1857603650	BSMQXOYDWJBQIH-GOSISDBHSA-N	423.517	0.759	30	1	HCEF	
C=C1C(=O)[C@@]23C(=CC[C@H]1[C@@H]2O)[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356418346	GSKRIVQTOXDITI-BJTABVJRSA-N	404.459	0.867	30	1	HCEF	
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	27555629	QGTZYWHKSXJWLY-FOARXEHNSA-N	412.479	0.533	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)OC[C@@]4([C@@H](CO)C(C)(C)CC[C@H]4OC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3O	2356541319	ADAVRJAERLROQG-VXESFQOMSA-N	422.474	0.373	30	1	HCEF	
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O	85590299	BFOMYWUPLOKASM-UHFFFAOYSA-N	418.491	0.483	30	1	HCEF	in-vitro
CC(=O)O[C@@H]1[C@H](O)[C@@]23C[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]21O)[C@@](C)(O)C3	2356564739	ASDPUXKPNOGLSZ-DHHILDMISA-N	410.507	0.756	30	1	HCEF	
C=C(C(=O)O)[C@H]1C=C2[C@@H](C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]2(C)CC1	2356523671	AKZZXWNFVQXXFN-BMDXIKSXSA-N	412.479	0.585	30	1	HCEF	
C=C1C[C@@H](O)C[C@@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356617826	SJMJJDCFAGFDRH-MOTUOAAXSA-N	400.512	0.715	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O)CC[C@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1=O	2356647778	GNTQYDMQNLYENY-GOZDCRMGSA-N	414.495	0.038	30	1	HCEF	
O=C[C@H](Cc1ccccc1)NC(=O)C1=NS(=O)(=O)c2cc3c(cc2N1)OCCO3	13864490	KDBRIQWOAUIZBT-ZDUSSCGKSA-N	415.427	0.897	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C(F)(F)CO3)C1=O	219505371	JBORNCQUAXUYNO-SFHVURJKSA-N	402.357	0.400	30	1	HCEF	
CCCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	35817395	VIUUSOMOWDCFGS-GQLDKMOOSA-N	409.439	0.727	30	1	HCEF	
O=C1CN(CCc2ncc[nH]2)C(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	40429408	ZQIMXNZYGQXXMI-HXUWFJFHSA-N	408.439	0.730	30	1	HCEF	
CCSCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O	101245608	VVQHBDLFVRMLIA-CCSGYDTFSA-N	422.507	0.573	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@@]2(COC(C)=O)O[C@@H]2CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	238783979	DHLDWFSZIKTYOW-RMHOIDOHSA-N	422.430	0.348	30	1	HCEF	
C=C1CC[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480482	FNPFTUHOMQHZEV-YOEYETDLSA-N	412.479	0.116	30	1	HCEF	
C=CC[C@]1(CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C2OCOC2=CC1=O	2356412104	HSHUXIJUAOGNGN-SSHZTBRUSA-N	424.446	0.057	30	1	HCEF	
C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C[C@@H]12	2356421825	WHJBIIXSULJQSV-ACYHGYEYSA-N	412.479	0.116	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCc1ccsc1	26820852	PHYKZCBUNVYJNH-GJZGRUSLSA-N	421.523	0.188	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)ccc21	28525068	WNVCLPFFIHZHDN-RRZNTEEBSA-N	400.431	0.965	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95797801	ZIMAPJFGDORBSC-ONTIZHBOSA-N	405.454	0.891	30	1	HCEF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@H](O)[C@H]2O	2356403272	DQJCNOUNYPRLKJ-HZDRLRHHSA-N	411.495	0.479	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)[C@@H](O)[C@H]1[C@H]2O)[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3O	2356660848	OERATICAMRWIDC-DYDGCPSLSA-N	408.491	0.581	30	1	HCEF	
C=C[C@@](C)(O)CC/C=C(/C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O	238752828	PFJDJYAPRBPXLV-NYJDIKKHSA-N	418.527	0.386	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	2356620397	QSPODSIBWVJEMM-RAMXEFGKSA-N	406.475	0.946	30	1	HCEF	
C[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)C(=O)NO)c1ccccc1	13439873	FWBWWWORJVQVID-YOEHRIQHSA-N	413.430	0.988	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1ccccc1O	238778658	HKSOEGFPZGFKTM-GCCAWSBASA-N	402.399	0.467	30	1	HCEF	
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	238787266	RFPMNQJMSCFDTL-BECYNZDRSA-N	410.463	0.372	30	1	HCEF	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95867102	IDXMZBVXTZPHLV-SXWKCWPCSA-N	405.454	0.625	30	1	HCEF	
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12	254042314	DRVTZGRVLXWICM-JGJAKJDNSA-N	408.495	0.947	30	1	HCEF	
CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC1=O	2356464500	LVIJYDSIBAIOBY-AENWZVNRSA-N	412.479	0.163	30	1	HCEF	
CC(C)C(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H]2N[N])[C@H](O)[C@@H]2O[C@]21C	2356861372	UIFCEILKFFBUQB-RQMTUJCISA-N	424.409	0.420	30	1	HCEF	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	8585616	DRVTZGRVLXWICM-UJWAPFOJSA-N	408.495	0.947	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	27652156	WSHDHEUVOIAJPW-XOQJBKFBSA-N	408.447	0.652	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21	238752249	OAVLJKJOAQWGEG-JZXCKYDPSA-N	422.430	0.585	30	1	HCEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@H]1SC(=NCc1ccco1)N2Cc1ccccn1	2356319409	DSUGMLPXGHQAKK-JSRQGNBESA-N	402.476	0.744	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@@H](O)C(CO)=C[C@@H]3[C@H]1C2(C)C	2356562898	IOZAANSUHQTFSW-GHOYSFTFSA-N	406.475	0.501	30	1	HCEF	
C=C1[C@@H]2[C@H](O)[C@@H]3C[C@@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)[C@@H](O)C[C@H]1O)C3(C)C	2356622384	DWYYWZIXRWDUMZ-FXSLIAHZSA-N	410.507	0.681	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95709999	ZPAFILCYYPLBNU-DOXZYTNZSA-N	417.506	0.902	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@H]1CO	2356536232	RJQWYRKVZUIBQG-UALPWVKKSA-N	400.512	0.573	30	1	HCEF	
NS(=O)(=O)NCCCNc1nonc1/C(=N/O)Nc1cccc(C(F)(F)F)c1	113210150	ASBHTDHDYPGYMC-UHFFFAOYSA-N	423.377	0.931	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@H]3CO3)O[C@H]12	253648858	XUIVQOVWUKSBPP-SMYJWOOVSA-N	412.479	0.343	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)C[C@H]4[C@@]5(CCC[C@@]4(C)CO[C@@H]5O)[C@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	14685233	NQZSVTDLNDFMMM-GYOZFQRVSA-N	406.475	0.946	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCC1CCCCC1	26819916	RMAGJLSQVUAQJP-IRXDYDNUSA-N	421.542	0.854	30	1	HCEF	
CC(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C1C[C@]2(C)C(=CC1=O)CCC[C@@H]2C	2356519795	PIMHJPFWJXRTGP-PWBCHHIHSA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C)CC[C@@H]12	2356759977	OEDNDLHBXUIYOG-CESLEGSUSA-N	410.463	0.347	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)C=CC(=O)C(=C)[C@@H]2C1	2356672954	CZIWAPYMMHPKQY-HKGWSPDWSA-N	408.447	0.003	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95714458	FHGUGJSHYZRSAF-BKEDOTJMSA-N	403.479	0.512	30	1	HCEF	
C[C@H]1[C@H](O)[C@@H](C)C(=O)O[C@H]([C@@H](C)O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]2(CO2)[C@@H]1O	255230703	LYGBWKRVYQFDQX-BXDVCLRRSA-N	416.511	0.284	30	1	HCEF	
C=C1[C@H](O)[C@@]23C[C@@]14OC(C)(C)O[C@@H]4C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	2356566785	UCBKRGYKXGZHIN-PCBPEXJSSA-N	418.442	0.767	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12	101482439	IWDUZOQJYDGKOY-GTUCUNSHSA-N	424.457	0.180	30	1	HCEF	
C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=O)[C@H]3C(=O)N21	199562767	IWAKQLWJQYSFDD-VFVAKGGASA-N	419.384	0.264	30	1	HCEF	
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)C=CC(=O)C(=C)[C@@H]2C1	238765633	CZIWAPYMMHPKQY-GLUUAONHSA-N	408.447	0.003	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95714467	FHGUGJSHYZRSAF-HRLGVUPISA-N	403.479	0.512	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95797907	ZIMAPJFGDORBSC-VWPQPMDRSA-N	405.454	0.891	30	1	HCEF	
COCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95867113	IDXMZBVXTZPHLV-QTEQDKRBSA-N	405.454	0.625	30	1	HCEF	
CC(C)(C)N/N=C(\C(=O)Nc1nnc(S)[nH]1)[C@H]1C(=O)Nc2ccccc2[S@]1=O	102952486	OXMMNWQZXAMBFO-ICQBEZMTSA-N	421.508	0.905	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C/C(COC(C)=O)=C/CC[C@@]2(CO)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238767943	ZLNXTADKEAPHRT-IBMITNBESA-N	422.430	0.348	30	1	HCEF	
C=C(C)[C@@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H](OC(C)=O)C(=C)C	2356418872	ZJRJGAUGFAKVDQ-PHUPPTAPSA-N	416.467	0.464	30	1	HCEF	
CC(C=C[C@]1(O)C=CC(=O)C[C@]1(C)COC(=O)C[C@@](C)(O)CC(=O)O)=CC(=O)O	2356464483	LQOHVNQOXUUPAV-AABGKKOBSA-N	410.419	0.999	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H]3OC(=O)O[C@]3(CO)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	2356760594	XNSQXEYGZOWTDK-MBDCFUSNSA-N	406.387	0.407	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21	15046746	GVRZCIYFKOQSQL-TZEDKOPSSA-N	416.382	0.187	30	1	HCEF	endogenous,in-man
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21	15046749	GVRZCIYFKOQSQL-WIYZDTNLSA-N	416.382	0.187	30	1	HCEF	endogenous,in-man
CC(=O)OCC1=C2[C@@H](OC(=O)[C@@]3(C)CO3)C/C(C)=C/C(=O)C[C@@]3(C)O[C@H]3[C@H]2OC1=O	238782153	OAERNLBCKKTKJD-IEMFYKNXSA-N	420.414	0.939	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1	13804641	FGCFPKFVQOUMFJ-INIZCTEOSA-N	420.447	0.111	30	1	HCEF	
C[C@@H]1O[C@H](N2C(=O)/C(=C3\Nc4ccccc4C3=O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	40974421	AVXRSJWDLOZVBS-ZUYNXGORSA-N	408.410	0.880	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)C4CCOCC4)CC(=O)N3[C@H]2CO)cc1	95866294	JBQIZOWLONRIIW-URVUXULASA-N	412.486	0.609	30	1	HCEF	
CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OCC(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	102623058	SYMGGFAIOFOURH-CABBBPIMSA-N	424.494	0.721	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@@H](O)c2sc(C(N)=O)nc2-3)C1=O	219489447	OBTYAPJINMCRIK-BLVKFPJESA-N	417.418	0.419	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](C)[C@H]2O	2356537543	WCNVDQPMAWLKJN-XEULBHGNSA-N	410.463	0.981	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C2=C1N(CCP(=O)(O)O)CCCN2	587409721	SOVKXDUGUUGXRV-SFHVURJKSA-N	407.363	0.549	30	1	HCEF	
C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	2356774176	SGGXTOQYPKAPMB-AXJJVLQASA-N	400.512	0.715	30	1	HCEF	
C=C1[C@H]2C[C@]3([C@@H]([C@@H]4O[C@@H]42)[C@@]24CO[C@]3(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]4OC(C)=O)[C@@H]1O	255220512	IYEWNYOCXKRRNL-PUFVXULMSA-N	406.475	0.755	30	1	HCEF	
C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	2356774179	SGGXTOQYPKAPMB-VEKJXBLUSA-N	400.512	0.715	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95700298	GRGKGKAZGUFMOE-YYAJDYIMSA-N	417.506	0.902	30	1	HCEF	
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@]13O	2356544714	ACXJWHRFZUSCNC-ZEZYADTKSA-N	418.486	0.885	30	1	HCEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4CCCCC4)nc32)[C@H](O)[C@@H]1O	12405637	UHGXERCKCVVFRY-KSVNGYGVSA-N	414.466	0.096	30	1	HCEF	
CC(C)C[C@H](NC(=O)OCC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC#N	26751249	HTZCKWBGKSIZLQ-KBPBESRZSA-N	411.503	0.434	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356384239	MJSUVEADTASQDQ-PPNHDNLDSA-N	412.479	0.729	30	1	HCEF	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@H]3C(=CO)[C@@H](O)[C@]4(C)OC[C@]35[C@H](C[C@H]12)OC(=O)C[C@@]54O	2356621651	LSRPMZZRSYVGLR-HBFBTVOUSA-N	406.431	0.157	30	1	HCEF	
CCCCCC(=O)CCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@@H]32)[C@@H]1O	2356402206	BDPGWFYYYPWIAE-RYIDSSIKSA-N	409.479	0.170	30	1	HCEF	
C=C(C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	2356331632	LYYVFRHZNWNCHV-NGMKSOINSA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CC=C[C@@]1(C)O[C@H]21	2356415541	OBZPFZZIYVYHLF-XHHNFTPISA-N	420.414	0.361	30	1	HCEF	
C=C1C[C@H](OC(=O)C(=CCO)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C=C[C@]2(C)O	2356763658	PVWFUOBUMUCKGB-ICDDRNBOSA-N	418.442	0.991	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H]3O[C@H]3/C=C(\OC(C)=O)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12	238774968	REFNWDWVWISQNC-PXPHLQERSA-N	420.414	0.709	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@H]([C@@H](OC)[C@]12C)[C@@H]3C(C)C	2356535122	XNLVUHNJGQSSNW-MIWUDUDUSA-N	408.447	0.953	30	1	HCEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1NC(C)=O	95618591	ZLRGFKRHAFQIIT-UJLHSTPFSA-N	417.397	0.896	30	1	HCEF	world
N[C@H](C[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@H]1N4)CCN32)C(=O)O	2356306391	LYBFSRYCUILYAC-YMAKZFRBSA-N	424.482	0.468	30	1	HCEF	
CCC[C@@H]1O[C@H](C)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)=CC3=O	2356739229	KKFVOJHDMMTCDA-JPNMUWSJSA-N	418.442	0.982	30	1	HCEF	
C=C[C@@](C)(O)C[C@@H](/C=C(\C)C/C=C/C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	35796322	HARVFBHVMLFMBX-RQVGCWCNSA-N	416.511	0.162	30	1	HCEF	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	169300331	HRHNPSQNFZWTPS-ZEJGCCENSA-N	411.458	0.394	30	1	HCEF	
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(=O)NC)cc1	169311057	VBFKMJNRBZRSID-KRWDZBQOSA-N	413.503	0.926	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@H]2C	2356454130	ZUXDAUFWFOCRLZ-MBWYRGRMSA-N	412.479	0.019	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccc(O)cc1O	5119394	YNWXJFQOCHMPCK-QBVDQIOFSA-N	418.398	0.173	30	1	HCEF	in-man
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O	33833029	WTMHOKZZJFYIGE-WNCIWZISSA-N	424.490	0.571	30	1	HCEF	biogenic,in-vitro
C=C(C)[C@@H]1C[C@H]2[C@](C)(O)[C@@H](O[C@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)C[C@@H]1O	255210514	FUWQFPQLLCISDU-YWYKJUGBSA-N	416.511	0.297	30	1	HCEF	
CC1=C2C(=NC(N)=C(C(=O)n3ncc(C#N)c3N)[C@@H]2c2ccc(N(C)C)cc2)NN1	1857656643	RKANUXVFTGXNPA-OAHLLOKOSA-N	403.450	0.791	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O	14777803	YNWXJFQOCHMPCK-LGNBTCAXSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
C=C(C)C(=O)O[C@H]1C[C@@]2(CO)O[C@@H]2/C=C\[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238762600	GJDQYAUSYYHCGW-IAWVTDOBSA-N	420.414	0.507	30	1	HCEF	
CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@]3(C[C@@H]1C)O[C@@H]3C)C2=O	238765003	RNNVXCSFOWGBQP-RIIQYHIHSA-N	423.462	0.792	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)F)c2CCO3)C1=O	219422133	MIRBYHCQCSBBJZ-FQEVSTJZSA-N	416.384	0.788	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@@H](O)[C@]3(O)OC2	169692290	JMCGQPHJXFUMBU-UAMCLGGFSA-N	406.475	0.948	30	1	HCEF	
O=C(/C=C/c1ccc(O)c(C[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)c1O)c1ccc(O)cc1	238777983	QRXMETOOCJOASL-OKGZUJFWSA-N	418.398	0.042	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(C)=O)[C@]12C=CC(=O)C(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2	1772641996	MRBVDCNBTJWGFK-JYRHNWHJSA-N	402.443	0.931	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(C)=O)O2	95725812	BBBPVCDYJBVAHN-QMTMVMCOSA-N	403.479	0.778	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC(=C)[C@H]21	257525414	QSICJOYMTYAQST-YQWXDTPRSA-N	410.463	0.036	30	1	HCEF	
C=C(C(=O)O)[C@@H]1C=C2[C@@H](C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]2(C)CC1	2356523674	AKZZXWNFVQXXFN-TTXCWYBPSA-N	412.479	0.585	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710010	ZPAFILCYYPLBNU-VCBZYWHSSA-N	417.506	0.902	30	1	HCEF	
COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c(=S)c2C#N)cc1	105530972	MSADRBPTGSPSRW-OWIUFQIYSA-N	414.443	0.830	30	1	HCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	136574388	CPXNGRILBNEVQL-QTYFOHBRSA-N	402.440	0.520	30	1	HCEF	
CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NCC#N	215744371	CMPNUAYWOMEUPJ-UHFFFAOYSA-N	411.393	0.556	30	1	HCEF	
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccs4)nc31)[C@H](O)[C@@H]2O	299861038	HNKLOTLXGUSHSI-NQWXTVAOSA-N	424.486	0.358	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@@H](O)[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2	1857638602	RDUBGKXEERDQGT-CNZNZVCKSA-N	406.475	0.948	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]2(C)[C@@H]1CO	2356536226	RJQWYRKVZUIBQG-JRIRBYOQSA-N	400.512	0.573	30	1	HCEF	
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O	255253099	OHDPFRGZBUACTR-XCLPMCTKSA-N	410.507	0.756	30	1	HCEF	
C=C1C(=O)O[C@@H]2CC=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)C[C@H]12	2356688455	AQMULKSDWHHKEE-KCDLPJJWSA-N	410.463	0.346	30	1	HCEF	
C=CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@H](O[P@](C)(=O)O)[C@H]2OC)c1=O	29555875	OMRJZVDBLBYMRE-QZDOHJIMSA-N	414.355	0.538	30	1	HCEF	
CNC[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95726065	YIDCJSIMEGPZQS-MDZRGWNJSA-N	409.552	0.588	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)[C@@H](O)[C@@H]4C(C)(C)CCC[C@@]4(C=O)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	138108931	BYGVYMRAJQMABP-UVSRJEDCSA-N	404.459	0.996	30	1	HCEF	
COC[C@@H]1OC(=O)C(=CN)C2=C(O)C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@H]34)[C@]21C	2356325885	QZTDTRQGOXTSEP-SXDPNVQCSA-N	403.431	0.849	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](C)[C@H]2O	2356655105	XNKSZCMCQDNEJE-KCZBPLIOSA-N	410.463	0.981	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95700295	GRGKGKAZGUFMOE-OAFZBRQQSA-N	417.506	0.902	30	1	HCEF	
CCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	101409726	YKRCVGFYAOXFRY-VYEXIYEWSA-N	414.547	0.085	30	1	HCEF	
Cn1c(O)c(/C=N/CCN2CCN(C(=O)Nc3ccccc3)CC2)c(=O)n(C)c1=O	1779633610	IQBUOABPGWVMMZ-KGENOOAVSA-N	414.466	0.058	30	1	HCEF	
O=C(NO)[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccccc1	1857756788	YDSWCFDEDPKZHE-MRXNPFEDSA-N	407.423	0.846	30	1	HCEF	
CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@H](C(=O)NO)C1	13804621	IAENNQHKVZEBQT-INIZCTEOSA-N	413.496	0.982	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccccc4)C3=O)N1C[C@H]1N[C@H]12	100957162	DGUOEMCUTWLIGZ-SKVLZSBVSA-N	410.430	0.502	30	1	HCEF	
C=C[C@@](C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1	144303950	UBWUZHMCADSLDT-KXSSXWBHSA-N	416.511	0.403	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](OC(C)=O)[C@@H]3[C@](C)(O)[C@H](OC(=O)C(C)C)[C@H](O)[C@@H]12	238738582	SNDQMVKMRFXZNM-CNZCLQOQSA-N	408.447	0.902	30	1	HCEF	
C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12	2356421826	WHJBIIXSULJQSV-ATNPSWAHSA-N	412.479	0.116	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CCC(=C)[C@H]21	2356506882	RADNULJRFQPYPO-CZTDFHHDSA-N	410.463	0.036	30	1	HCEF	
C=C1C[C@H](O)C[C@@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356617825	SJMJJDCFAGFDRH-HOVVPRBQSA-N	400.512	0.715	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12	253633095	DLFLKIZAEOSPKN-DBHUXMBNSA-N	415.402	0.200	30	1	HCEF	
COc1ccc2cc(NC(=O)C3=NO[C@H]4C=C[C@@H]5O[C@@H]5[C@@]4(O)C3)c(=O)oc2c1OC	1772651107	TXWFFKARWBETGI-FGTCXIJOSA-N	414.370	0.962	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@H]21	2356781445	BEGUJSCBLYPBDB-RGMVYYQRSA-N	418.398	0.918	30	1	HCEF	
C=CC(=C)CC[C@@H](OC(C)=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356475505	GTTUNXIKMRJZGS-QKDSSNGWSA-N	416.467	0.606	30	1	HCEF	
C=CC(=C)CC[C@@H](OC(C)=O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356475506	GTTUNXIKMRJZGS-ZBLLQYKHSA-N	416.467	0.606	30	1	HCEF	
C=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)C[C@@H]3OC(=O)[C@@H](C)[C@H]3C[C@H]12	2356690064	KTNBVDHNGFHRCF-VNINZLNFSA-N	412.479	0.116	30	1	HCEF	
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	238749071	DJQLJZNVICMJRV-BNBGZSDMSA-N	406.475	0.946	30	1	HCEF	
C=C(C)[C@@H]1C[C@@]23O[C@@]4(O[C@@H]4[C@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H](O)[C@H]1O	2356806798	AHVHTEQZHUAMTF-QIAKCLIDSA-N	420.414	0.112	30	1	HCEF	
Nc1nc(N/N=C/c2cccc(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405491	HOPZBZQQAOAGTC-KFFALWPESA-N	419.829	0.119	30	1	HCEF	
CCCCCc1ccc(C#Cc2nc(C(N)=O)nn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	45302221	NDGVDGDVBVJSDB-QTQZEZTPSA-N	414.462	0.121	30	1	HCEF	
O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)cc2)nc1	13491973	PQNSMYHJDHIPKV-ZDUSSCGKSA-N	407.404	0.038	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	13514081	XQWFHGOIUZFQPJ-JDXDZIROSA-N	418.398	0.173	30	1	HCEF	in-vitro
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@H]12	27441471	XUIVQOVWUKSBPP-JOIRNGQPSA-N	412.479	0.343	30	1	HCEF	
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(=O)C(C)(C)S	40973406	MKSUFFIBKDMTGI-QWRGUYRKSA-N	416.521	0.421	30	1	HCEF	
C/C(=N\N=C(N)N)c1ccc(/N=C(\N)Nc2ccc(/C(C)=N/N=C(N)N)cc2)cc1	137027309	RNWNCGQQXMEMMQ-NXMZODBASA-N	407.486	0.740	30	1	HCEF	
C=C[C@@H]1COC(=O)[C@H](C=O)C[C@H](O)[C@@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C1	2356708866	GHETVSSMTGSUKR-QUSNUVHPSA-N	410.419	0.107	30	1	HCEF	
C=CC=C1[C@@H]2C(=O)C=C[C@@]2(O)CO[C@H]1OCC(C=CC)=C1C(=O)C=C[C@]1(O)CO	2356795212	IKWJVAJPXVIRHW-YUMYIRISSA-N	400.427	0.693	30	1	HCEF	
C=C1[C@@H]2[C@@H](O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)[C@@H](O)C[C@H]1O)C3(C)C	14720831	FNQIPMBDHMNBAB-NFTOTFNCSA-N	408.491	0.889	30	1	HCEF	biogenic
C#CCCCO/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12	102714517	RJIICYJLZSUDOB-FVFVCVOFSA-N	410.430	0.290	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	256123521	XQWFHGOIUZFQPJ-JIKBEBCBSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H](OC(C)=O)[C@@H]3OC(C)=O)C1=O	1650569	MRHZEXIWSNIANF-ZMZPIMSZSA-N	420.374	0.932	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3O[C@@H]3/C=C(\C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	169370051	ZFFQDPLDTMMAKO-REIMKSBVSA-N	420.414	0.361	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCC[C@]2(CO)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	2356433939	ZLNXTADKEAPHRT-PDOZGGDVSA-N	422.430	0.348	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O)CC[C@]2(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC1=O	144315774	LVIJYDSIBAIOBY-NPIOFVJISA-N	412.479	0.163	30	1	HCEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CC(C#N)C1	215738506	SIIONIQZGOMNJI-OAQYLSRUSA-N	423.404	0.265	30	1	HCEF	
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	15120434	CPXNGRILBNEVQL-IPAPBBTMSA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
C=C1C(=O)O[C@H]2CC=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)C[C@H]12	2356688456	AQMULKSDWHHKEE-MWJSLXBESA-N	410.463	0.346	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC(=O)[C@@H]1[C@H]2O)[C@]1(C)C(=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	238789650	LSTQPBTWSCXTSE-ZLYGBFQGSA-N	404.459	0.996	30	1	HCEF	
CC(=O)N[C@H](C(=O)N[C@@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	13560208	XTNBFMDOJBRXKJ-TUWRNDLFSA-N	417.510	0.381	30	1	HCEF	
O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@@H]1N4)CCN32	2356306130	FBAXVAGZANEGQG-IXEVDFAUSA-N	410.455	0.093	30	1	HCEF	
C=C1[C@H](O)[C@@]23[C@H](CC[C@H]1[C@H]2O)[C@@]12C(=O)O[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356445873	RIGOPXZOWRKRQX-IAMOPSBMSA-N	422.474	0.265	30	1	HCEF	
COC(=O)C/C=C\[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	299813898	JOOFLNOPMODRHL-CNWKZRKCSA-N	417.455	0.357	30	1	HCEF	
COC(=O)C1=NN=C2N=CNN2[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1772619936	PIVMWIFRHNVPFM-ZCFIWIBFSA-N	415.172	0.890	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12[C@@H](OCC)O[C@]3(O)[C@@H](O)[C@H]1C(C)(C)CC[C@H]2O	2356335541	CEINIYPVMZSXKB-AIAPNXHPSA-N	408.491	0.738	30	1	HCEF	
C=C[C@](C)(O)C[C@H](C=C(C)CC=CC(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356377634	HARVFBHVMLFMBX-OAZSGXBTSA-N	416.511	0.162	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@H]23)cc1	95877129	YEHATWKIPRQBPF-AQNXPRMDSA-N	406.548	0.993	30	1	HCEF	
C=C1C(=O)O[C@H]2C[C@]3(C)C[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC(=C)[C@@H]3C[C@H]12	2356529424	GTRRRRNDNBGXLO-JWUAHDKTSA-N	410.463	0.036	30	1	HCEF	
CN1C(=C2C(=N\NC(=N)N)\c3ccccc3N\2C)/C(=N/NC(=N)N)c2ccccc21	653829268	AEHKKFREHJLKMX-KQDHKIRQSA-N	402.466	0.872	30	1	HCEF	
C=C[C@@H]1COC(=O)[C@H](C=O)C[C@H](O)[C@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C1	2356708868	GHETVSSMTGSUKR-VIQHNZTISA-N	410.419	0.107	30	1	HCEF	
CC1=CC(=O)/C(=C2\C=C(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)NN2)C=C1C	103917415	BZYTXECHRLUORI-WUKNDPDISA-N	414.487	0.714	30	3	HCEF	
NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1	29556743	LFUPNENXYUZZTP-KBPBESRZSA-N	418.504	0.260	30	1	HCEF	
C=C[C@](C)(O)C[C@@H](C=C(C)CC=CC(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356377632	HARVFBHVMLFMBX-FYCLPQRQSA-N	416.511	0.162	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@@H]2O	238775888	UUKHUGIBACRBTD-LDAPDBNSSA-N	418.486	0.932	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1	95877123	YEHATWKIPRQBPF-ZCNNSNEGSA-N	406.548	0.993	30	1	HCEF	
O=C(/C=C\c1ccc(O)c(C[C@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)c1O)c1ccc(O)cc1	238788491	QRXMETOOCJOASL-QBJCJOHDSA-N	418.398	0.042	30	1	HCEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@]12CO[C@@H](O)[C@H]1C(C)(C)[C@@H](O)C[C@H]2OC3=O	2356734853	ALIFBGCDGDBHLU-JNAURRAZSA-N	422.474	0.529	30	1	HCEF	
C=C(C(=O)OC)[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]2(C)[C@H](O)CC[C@H](C=O)[C@H]2[C@H]1O	2356752799	SJDLIJHKRINTTQ-ZSXNITHZSA-N	410.463	0.539	30	1	HCEF	
C=C(C(=O)OC)[C@@H]1CC(=O)C[C@H]2O[C@H]3[C@H](C[C@](C)(O)CC2=O)OC(=O)[C@@]32O[C@@H]2C1	2356796068	MTOFOJRFVDFBJO-XTGCLBQGSA-N	408.403	0.016	30	1	HCEF	
O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO	103232973	FEANGDQVGBXDMV-DLBZAZTESA-N	418.494	0.565	30	1	HCEF	
CC(=O)NC[C@H](F)CCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O	2356790792	FZJGLTJUXMUGER-OAHLLOKOSA-N	406.455	0.373	30	1	HCEF	
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	72172107	BRLGISGSYWIJIR-YWUQKTNQSA-N	419.386	0.670	30	1	HCEF	
C=C1[C@H]2CC=C3[C@@]45C(=O)O[C@@](O)([C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@@H]1O)[C@@H]2O	2356404104	CVWJZPKLOUHZPX-QCZWDXOBSA-N	420.458	0.185	30	1	HCEF	
C=C(C(=O)O)[C@H]1C[C@H](C)[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC(=C)[C@@H]2C1	2356582257	ZBLQOEZPBPYJFU-MAJAXPCRSA-N	412.479	0.441	30	1	HCEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O	95708268	YCYACOZPZQWYBB-UWVAXJGDSA-N	423.579	0.930	30	1	HCEF	
CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@H](OC(=O)[C@@]3(C[C@@H]1C)O[C@@H]3C)C2=O	238757624	RNNVXCSFOWGBQP-ZGJHDCLYSA-N	423.462	0.792	30	1	HCEF	
CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	49016458	CKROPDRVILWCMA-GJZGRUSLSA-N	408.549	0.848	30	1	HCEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/C(=O)O)n2)cc1	38151272	AMAYXMZTQTYOQN-VOTSOKGWSA-N	400.416	0.967	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)[C@H](O)C[C@]3(COC(C)=O)[C@]1(C)[C@]21CO1	40719070	WSHDHEUVOIAJPW-XIUIVYHRSA-N	408.447	0.652	30	1	HCEF	
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4[C@](C)(COC(C)=O)CC[C@@H]5O)[C@]3(C2)[C@@H]1O	95910804	JCFNABVWPGSVJZ-DJTNRQJWSA-N	408.491	0.740	30	1	HCEF	biogenic,in-vitro
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356651130	CPXNGRILBNEVQL-WUFHYJKQSA-N	402.440	0.520	30	1	HCEF	
CC[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1	26938732	VLBYXUBKMAZVDQ-BZSNNMDCSA-N	401.511	0.909	30	1	HCEF	
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2	2356332378	CBPAPLZOMQXEIM-YYYYNJOWSA-N	406.431	0.848	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCc2ccccc2N1	12355050	LFIGHRNZFXNOEV-SZMVWBNQSA-N	414.510	0.351	30	1	HCEF	
Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1	29124824	SSCHZRVZAGDOEK-HOTGVXAUSA-N	419.486	0.437	30	1	HCEF	
C=C1[C@H](O)[C@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)C(C)(C)[C@@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	2356450327	PGEVBOKZLNHFSZ-YYQRBYDBSA-N	408.491	0.738	30	1	HCEF	
N/C(=N\CCO)c1ccc(N2CCCN(c3ccc(/C(N)=N/CCO)cc3)CC2)cc1	5933144	DADMNFYLPGROKK-UHFFFAOYSA-N	424.549	0.799	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)[C@H](O)[C@@H]4C(C)(C)CCC[C@]4(C=O)[C@@H]2[C@@H](OC(C)=O)C[C@H]1[C@@H]3O	2356445451	BYGVYMRAJQMABP-DSJCTRPKSA-N	404.459	0.996	30	1	HCEF	
CC(C=C[C@]1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	2356689893	DMBDZHVALRXOEF-QEMXTEJRSA-N	420.458	0.300	30	1	HCEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@@](C)(O)[C@@H]1OC(C)=O	82123217	BRBRVKOYZAMSBL-NDVNPUJMSA-N	422.430	0.631	30	1	HCEF	
CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1	95867138	RPFGCVKQQLZDTH-GIWBLDEGSA-N	418.497	0.806	30	1	HCEF	
N#Cc1ccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@H]2O)cc1	2356286754	PDDNYMBINFBOKQ-UYWIDEMCSA-N	408.458	0.798	30	1	HCEF	
CC1=C2C[C@](O)(C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@H](C)[C@@H]2CC1=O	2356417970	STGKUWZEHAOKMQ-NSLTZVBCSA-N	414.495	0.038	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95700293	GRGKGKAZGUFMOE-FPXQBCRKSA-N	417.506	0.902	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](C)C(=O)[C@]23C[C@H](C)[C@H](O)[C@]2(C=C(C)[C@H](O)[C@H](O)[C@H]2[C@@H]1C2(C)C)O3	2356537860	JFZZVNOEGLOJCR-FJNUSAAJSA-N	408.491	0.986	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@H](O)CC[C@@]2(C)CO[C@H](OC(C)=O)[C@@H]12	32303185	XESCNAZYJNKEGK-WSNWWDQLSA-N	420.458	0.739	30	1	HCEF	biogenic,in-vitro
CCOC(=O)/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	40900915	XBGGCXWZTPGSQL-VEIMXFJVSA-N	415.398	0.434	30	1	HCEF	
CC[C@H](C)[C@H](O)[C@](C)(O)[C@H](O)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@H]2CO1	2356799109	TZYUJRSJKZJSDF-QAUNMTMISA-N	416.898	0.779	30	1	HCEF	
C=C1C[C@]23C[C@@H]4CN5C[C@]6(C)C[C@H](OC(C)=O)C[C@@]7([C@@H]2[C@H](O)[C@@H]1[C@@H](O)[C@@]3(O)[C@H]57)[C@H]46	100499774	MKBDARIDQJIABU-KYDHTIDSSA-N	401.503	0.697	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O	215746259	FNDOSGYXQRCYCL-IBGZPJMESA-N	401.419	0.928	30	1	HCEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(C)c4)C3=O)N1C[C@H]1N[C@H]12	101355994	JHHHDRMFSDWYDE-VQXITPLLSA-N	424.457	0.811	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356686394	DHLDWFSZIKTYOW-AAWZQNATSA-N	422.430	0.348	30	1	HCEF	
CC(=O)[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=C(C)C=CC(O)=C1C(=O)CNC1=O	2356712563	GNAYWSKUDSTFNI-HHRMAQDHSA-N	423.506	0.970	30	1	HCEF	
COC(=O)C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O[C@H](C)C[C@@H](O)[C@@H]2O)O1	83923342	FCQDOFMWLSTZJE-FOHBEQSUSA-N	418.398	0.647	30	1	HCEF	in-vitro
C=C(CCC=C(C)CO)CCO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356435407	YICCDWNSZGHVRH-RMMWZPCPSA-N	416.467	0.610	30	1	HCEF	
C=C(CCC=C(C)COC(C)=O)CCO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356444193	OBMUXICRSCZPRZ-UJMXGEILSA-N	416.467	0.610	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)C[C@H]2C(=O)NO)cc1	13804651	INSQINPAEQOIQL-AWEZNQCLSA-N	409.420	0.309	30	1	HCEF	
C[S@](=O)C[C@](C)(O)[C@@H]1OC(=O)C=C2[C@]3(C)C=CC[C@]4(C)C(=O)O[C@H]([C@@H]43)[C@H]3O[C@@]213	2356678048	QCDNEALLHMVEII-IYLKHAGWSA-N	408.472	0.633	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O	2356620398	QSPODSIBWVJEMM-ZRCAHAFDSA-N	406.475	0.946	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2	101455480	JMCGQPHJXFUMBU-YEJWVSDBSA-N	406.475	0.948	30	1	HCEF	
C=C(C)[C@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C(=O)O)[C@H]2C1	2356481185	HMWINVIZRBEXAR-NCQFPGBGSA-N	412.479	0.585	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356595838	VIRRBXJHWACOBN-CGRMTHRGSA-N	424.446	0.897	30	1	HCEF	
CC(=O)C1=C(O)[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O	5855030	PVBMPOWPNVAEKO-KAFSRPFYSA-N	400.339	0.387	30	1	HCEF	in-vitro
NC(=O)c1nc2c(s1)C(F)(F)COc1ccc(C#C[C@]3(O)CCNC3=O)cc1-2	219477047	VPSHXBOQLAKCCQ-KRWDZBQOSA-N	405.382	0.996	30	1	HCEF	
COC(=O)CN[P@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccccc1	58568879	MHUBFSIAIOZYJX-YRQPMEPRSA-N	418.339	0.978	30	1	HCEF	
C/N=C(\NC#N)N1C[C@H]2[C@H](c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)[C@H]2C1	101037327	VOAYRXWHGKNODK-KMANFZQXSA-N	414.441	0.989	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356625329	JKSNODFCXOKEGT-ASKBVGEUSA-N	422.430	0.731	30	1	HCEF	
CC(=O)OCC1=C(CCC#N)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@@H]2[S@@](=O)C1	5841284	KXQOUFACXSICMS-PIHNYQAJSA-N	421.500	0.827	30	1	HCEF	
CC1=C(Nc2ccc(O)cc2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@H]3O	26146317	ZOVUTJAXDZUMMQ-KPZWWZAWSA-N	412.402	0.928	30	1	HCEF	
N#Cc1ccc2[nH]c(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1	84704998	DTWVIYMNDZJDQW-YJBOKZPZSA-N	411.535	0.820	30	1	HCEF	
C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238738090	ZJORHKDLSPRMKY-MQFJMQJISA-N	400.512	0.574	30	1	HCEF	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2cccc3ncn(C)c(=O)c23)n1	1648677	PXSMSZTYNJURNZ-UHFFFAOYSA-N	420.407	0.456	30	1	HCEF	
NS(=O)(=O)CCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO	1911580834	KCXFIXLRCRISPS-UHFFFAOYSA-N	423.224	0.729	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O	86007381	XQWFHGOIUZFQPJ-BXIBRRMUSA-N	418.398	0.173	30	1	HCEF	in-man
C[C@@H]1O[C@H](C)CN2c3c(cc4c(C#N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12	142955134	AWEUISGXLWIAOI-VGZKNDNBSA-N	413.365	0.729	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](O)[C@H]2[C@@]1(COC(C)=O)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356569202	RWHHIVPLJARAFR-YWSQTCIWSA-N	408.491	0.582	30	1	HCEF	
CNC[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95714925	YKPATWWTYGHHLZ-VKJFTORMSA-N	410.536	0.797	30	1	HCEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nn2c(=O)c(=O)[nH]c3cc([N+](=O)[O-])ccc32)cc1	26639255	LFQNQMGZCJJXNK-UHFFFAOYSA-N	419.375	0.753	30	1	HCEF	
COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2cc(N(C)C)ccc12	27893807	OISVZFGEOZAHQV-INIZCTEOSA-N	421.523	0.779	30	1	HCEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@@H](C)O)cc1	586935106	JNMXGMXVHCOHKW-OTYXRUKQSA-N	413.419	0.505	30	1	HCEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCc1nn[nH]n1	1772642914	XMWCDZXBAFFDAE-UHFFFAOYSA-N	403.410	0.951	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21	40548068	WNVCLPFFIHZHDN-QOQAHJGYSA-N	400.431	0.965	30	1	HCEF	
CNC[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95714920	YKPATWWTYGHHLZ-RLFYNMQTSA-N	410.536	0.797	30	1	HCEF	
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1C	263603433	NMHXNOKAKZGUQM-RGQASFKMSA-N	420.443	0.833	30	1	HCEF	
OC[C@@H]1O[C@H](SC(Cc2ccccc2)=NOS(O)(O)O)[C@H](O)[C@H](O)[C@H]1O	2356871975	YNFUWYIOEFNVFS-DDNMXHNFSA-N	411.454	0.231	30	1	HCEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)[C@@H]12	13892305	UBKXWMMCKUAYBN-XDTLVQLUSA-N	415.497	0.129	30	1	HCEF	
CC(C)CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1	15152224	DXOXZURUMIOSAK-XGHQBKJUSA-N	414.543	0.931	30	1	HCEF	
C[C@@H]1C[C@H](O)[C@@H](O)[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(O)cccc2C1=O	28712047	GCPUYRAAAXESMB-QRXNEEBWSA-N	402.355	0.009	30	1	HCEF	
CC(=O)c1c(C)cc2cc(O)cc(OCC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O)c2c1O	2356393286	GDYIMQIQEQSEDG-QABNGEJJSA-N	408.403	0.173	30	1	HCEF	
COC(=O)C/C=C\[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)OC	299813899	JOOFLNOPMODRHL-IRWJXAKUSA-N	417.455	0.357	30	1	HCEF	
CC[C@@H]1C=CC(=O)[C@]12O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@H]1O)C(=O)[C@@H]2C	2356799751	UUQBLSTUKNFCFG-HGFOWHEZSA-N	413.426	0.581	30	1	HCEF	
COC(=O)C/C=C/[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	299813900	JOOFLNOPMODRHL-KSZUOUJXSA-N	417.455	0.357	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O	86007384	XQWFHGOIUZFQPJ-BUMUYFMMSA-N	418.398	0.173	30	1	HCEF	in-man
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3O	2356660851	OERATICAMRWIDC-VHUFSRBBSA-N	408.491	0.581	30	1	HCEF	
O=C1C2=C3[C@@H]4c5c(c[nH]c51)CCN4[C@H]1[C@H](O)C(Br)=C[C@@]3(CCN2)[C@@H]1O	2356839584	LVYRVAKOKNVODC-KCEFYPGHSA-N	404.264	0.740	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C(=O)[C@]3(O)[C@H]2O	100076522	MOEKVDYJSLTUSU-PYEDPNNMSA-N	404.459	0.541	30	1	HCEF	biogenic,in-vitro
C#CC[C@H](N)CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1	210842379	FQTDTBPGIZKOHH-LBPRGKRZSA-N	416.457	0.758	30	1	HCEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@H](C)O)cc1	586935100	JNMXGMXVHCOHKW-LKFCYVNXSA-N	413.419	0.505	30	1	HCEF	
COc1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2n1	586939703	DDNAWUSIYASWKI-UHFFFAOYSA-N	400.420	0.433	30	1	HCEF	
N#Cc1nc2nc(-c3nn(CC(=O)O)cc3I)[nH]c2nc1C#N	587184576	CSROBNVZOWZWNB-UHFFFAOYSA-N	420.130	0.649	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@H](O)[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3O	2356660850	OERATICAMRWIDC-FONCZMBFSA-N	408.491	0.581	30	1	HCEF	
CC(C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO	26189663	QXJNOQBVVDSYDO-NVXWUHKLSA-N	420.466	0.550	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccco4)C3=O)N1C[C@@H]1N[C@@H]12	44118536	DLFLKIZAEOSPKN-PTTPRXRQSA-N	415.402	0.200	30	1	HCEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCN)cc3)NC(=O)NC1=O)C2	146518628	DFGZUKURUZBFCF-HSZRJFAPSA-N	418.453	0.782	30	1	HCEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=NCc1ccco1)N2Cc1ccccn1	2356319410	DSUGMLPXGHQAKK-XAJHFOFHSA-N	402.476	0.744	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]2(C)[C@H]1CO	2356536231	RJQWYRKVZUIBQG-TVIIOABMSA-N	400.512	0.573	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3nc(Cl)c[nH]c-3n2)cc1	586939769	FHLOTDDIVALPQC-UHFFFAOYSA-N	405.827	0.424	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@H]1[C@H]2O)[C@@]1(COC(C)=O)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356569201	RWHHIVPLJARAFR-UWABDKMYSA-N	408.491	0.582	30	1	HCEF	
CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@H]3CO3)O[C@H]12	58504801	XUIVQOVWUKSBPP-YIBUNDKHSA-N	412.479	0.343	30	1	HCEF	
O=C(C=Cc1ccc(O)c(C[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)c1O)c1ccc(O)cc1	2356560251	QRXMETOOCJOASL-YNWKUBOOSA-N	418.398	0.042	30	1	HCEF	
C=C1[C@H]2C[C@]3([C@@H]([C@H]4O[C@@H]24)[C@]24CC[C@@H](O)C(C)(C)[C@H]2[C@H](OC(C)=O)[C@@]3(O)OC4)[C@@H]1O	95914354	JETQKBDSKICGRX-LDTGXMNASA-N	406.475	0.755	30	1	HCEF	biogenic,in-vitro
CCSCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@@]1(OC)[C@H]2COC(N)=O	101245612	VVQHBDLFVRMLIA-YOJLWXGRSA-N	422.507	0.573	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)cc2)C1	29125271	OKNSJSODUBPPAD-GJZGRUSLSA-N	423.449	0.267	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CC=C[C@]1(C)O[C@@H]21	2356415540	OBZPFZZIYVYHLF-PQFOANSLSA-N	420.414	0.361	30	1	HCEF	
COC1=CC2(C=C(OC)C1=O)[C@@H]([C@H](O)CO)O[C@@H](c1ccc(O)c(OC)c1)[C@H]2CO	2356644670	PKAFILSFKQEGRU-SWEAUNLXSA-N	422.430	0.432	30	1	HCEF	
CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@](C)(O)CO)cc1-2	205808511	MILQDDPQKPRSBV-YTPIHEJHSA-N	412.421	0.675	30	1	HCEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@](O)(CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O	2356637243	MHJJRVNIAAVNGK-ZBINVZNVSA-N	420.458	0.270	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)[C@H](O)C[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356726322	UXCMMWBPZGSBIK-VZIMECINSA-N	422.430	0.777	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	8830677	SYDNPHFWTKACIZ-JKEGJPITSA-N	402.399	0.467	30	1	HCEF	
N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1	103242381	MRPOFLZJROJSLV-BRWVUGGUSA-N	405.476	0.354	30	1	HCEF	
C=CC(=O)N1CC(N2C=C(C#Cc3cc(OC)cc(OC)c3)[C@H]3C(N)=NC=N[C@@H]32)C1	261087816	CXJITJGGCTWHEG-RBBKRZOGSA-N	405.458	0.993	30	1	HCEF	
C=CCOc1cc2ccc(C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2cc1O	29471091	XFYVXAFMZSVCGH-RKGSWTEASA-N	417.414	0.046	30	1	HCEF	
C=CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@H](O[P@](C)(=O)O)[C@@H]2OC)c1=O	29555867	OMRJZVDBLBYMRE-QOFRNUMZSA-N	414.355	0.538	30	1	HCEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC=C(C(=O)O)[C@@H]2C1	238742258	HMWINVIZRBEXAR-YWCZGSFNSA-N	412.479	0.585	30	1	HCEF	
C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255219881	INJZVJKIFPZAKG-MXJXNUFNSA-N	412.479	0.116	30	1	HCEF	
C=C1[C@H]2C(=O)C[C@@H]3[C@@]4(C)[C@@H](C[C@H](O)[C@@]3([C@@H]1O)[C@@H]2O)C(C)(C)[C@@H](OC(C)=O)C[C@H]4O	2356393041	XNEVKRBXUHLYDL-DLVHNCOMSA-N	408.491	0.579	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	2356604313	XQWFHGOIUZFQPJ-VIYGXFRKSA-N	418.398	0.173	30	1	HCEF	
C=C1C[C@H](O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356617823	SJMJJDCFAGFDRH-DSTRLEEESA-N	400.512	0.715	30	1	HCEF	
CO[C@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21	219431040	MLZBYNXBMGYQCP-XOBRGWDASA-N	413.455	0.934	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@@H]2C1	2356465520	XGBLAAVKNYADBQ-MXMISLLQSA-N	412.479	0.585	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3O[C@@H]3C=C(OC(C)=O)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	2356623039	REFNWDWVWISQNC-OWDLSEMTSA-N	420.414	0.709	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(\C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	169370050	ZFFQDPLDTMMAKO-HDDASBGQSA-N	420.414	0.361	30	1	HCEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@@H]1O[C@@]1(C)CC(=O)C=C(C)C[C@H]2OC(=O)[C@]1(C)CO1	2356482476	OAERNLBCKKTKJD-XMWJODTMSA-N	420.414	0.939	30	1	HCEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1	29553977	IQTIGUJOCAYBRM-HOTGVXAUSA-N	412.475	0.199	30	1	HCEF	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(=O)CCl)[C@@]2(C)[C@]12CO2	100947905	YJWDODRMMPONGJ-BILXYDKESA-N	412.822	0.731	30	1	HCEF	
N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccccn2)c(=O)n1-c1ccccc1	102731633	YCDAJYOHBKWSTQ-ALLHWFAESA-N	418.478	0.656	30	1	HCEF	
C=C1CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	238763068	XOAJALCOPPOCQU-NZCZKXKFSA-N	400.512	0.715	30	1	HCEF	
Nc1nc(N/N=C/c2cccc(Cl)c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49792771	HOPZBZQQAOAGTC-KTWPFGDYSA-N	419.829	0.119	30	1	HCEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700795	UGXKLSUPAKEXSI-DRMAHVMPSA-N	410.536	0.749	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356598476	QXUMXWSVIVBWAV-ZYTCWJRMSA-N	422.430	0.778	30	1	HCEF	
C=C(C(=O)OC)[C@H]1[C@@H](O)[C@@H]2[C@@H](C=O)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(=CC)CO	2356752796	SJDLIJHKRINTTQ-CXSRUQQZSA-N	410.463	0.539	30	1	HCEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCC(=O)C3)n1CCO2	215755343	YIAVKTITNFEHGW-UHFFFAOYSA-N	408.458	0.939	30	1	HCEF	
C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1O)[C@]1(O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2[C@@H]1O	238749680	GPEGTSAHBPPFTF-ZPZIEGDJSA-N	408.491	0.738	30	1	HCEF	
C=C(C)[C@H](CC(=O)OC)C1=C[C@@H]2C(=O)O[C@@H]3C[C@](C)(O)[C@@H]([C@H]23)[C@]12OC(=O)C[C@@H]2O	169660770	LGDPFSGSVUCBTJ-IEBQMVGNSA-N	406.431	0.657	30	1	HCEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@@H](CO)O3)no1	219452353	QJCRHKLPALMUHC-LHSJRXKWSA-N	408.414	0.958	30	1	HCEF	
O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1cccc(C(=O)O)c1)NO	1772607737	GIPQLXQKJNGLLA-UHFFFAOYSA-N	408.388	0.779	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@H](O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	2356655107	XNKSZCMCQDNEJE-SJSLUNNGSA-N	410.463	0.981	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	2356672792	XOAJALCOPPOCQU-MOTUOAAXSA-N	400.512	0.715	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95714471	FHGUGJSHYZRSAF-XTDOFWJNSA-N	403.479	0.512	30	1	HCEF	
CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@@](C)(O)COC)cc1-2	219443082	JIIICQAIBPKRPJ-HXUWFJFHSA-N	416.409	0.289	30	1	HCEF	
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	254042319	DRVTZGRVLXWICM-KJJLHBHASA-N	408.495	0.947	30	1	HCEF	
C=CC(=O)N1CC(N2C=C(C#Cc3cc(OC)cc(OC)c3)[C@@H]3C(N)=NC=N[C@@H]32)C1	261087814	CXJITJGGCTWHEG-IFMALSPDSA-N	405.458	0.993	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)CO)CC(=C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H]21	2356692958	QTJHMWUKJJQOAY-YRYYUTHUSA-N	418.442	0.991	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](C)C(=O)[C@@]23C[C@H](C)[C@H](O)[C@]2(/C=C(\C)[C@@H](O)[C@H](O)[C@H]2[C@@H]1C2(C)C)O3	137281362	JFZZVNOEGLOJCR-QBHJQEFYSA-N	408.491	0.986	30	1	HCEF	
O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3[C@H]1N2CC4	2356863495	VGNMYRAKAXBEBI-ZQSSSKIOSA-N	410.455	0.309	30	1	HCEF	
CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	27555633	QGTZYWHKSXJWLY-QFGZFDCBSA-N	412.479	0.533	30	1	HCEF	
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1	238776446	FDVLCJHTSGGTJT-NMSMPRLUSA-N	410.463	0.372	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1[C@H](OC(C)=O)C=C(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C	38289650	RUPPLVQWGFWPIY-SLODYPHVSA-N	406.431	0.823	30	1	HCEF	biogenic
CNC(=O)c1c(N)n(Cc2ccccn2)c2nc(C#C[C@@](C)(O)COC)ccc2c1=O	96168462	GCONJMLDRLRSHD-JOCHJYFZSA-N	421.457	0.531	30	1	HCEF	
COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	169355392	JOOFLNOPMODRHL-LRXROVHUSA-N	417.455	0.357	30	1	HCEF	
C=C(CC/C=C(\C)CO)CCO[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	238760636	YICCDWNSZGHVRH-VLQQEMJXSA-N	416.467	0.610	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)C(=C)[C@H]1[C@H]2C(C)=C[C@@H]1O	2356570181	ZQAINRQXYZUDMF-MZIGQENKSA-N	418.442	0.989	30	1	HCEF	
C=C1[C@H](O)[C@@]23C(=CC[C@H]1[C@H]2O)[C@@]12C(=O)O[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356404103	CVWJZPKLOUHZPX-KSEMFHEKSA-N	420.458	0.185	30	1	HCEF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@@H](O)[C@H]1O	36272732	DJOLZUMDTLSSJV-UIVXKWKOSA-N	412.450	0.016	30	1	HCEF	
COc1ccc(C#Cc2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1	73166478	QCMRYEXKEUKHNQ-MPESAESLSA-N	404.854	0.635	30	1	HCEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cn2)nc1	169316603	RIDJBCZTQYPUFY-AGGYBRLQSA-N	410.446	0.535	30	1	HCEF	
COC(=O)C/C=C/[C@H](C)[C@H](/C=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	195466714	JOOFLNOPMODRHL-OHKQMSQLSA-N	417.455	0.357	30	1	HCEF	
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@H]1C2(C)C	238783011	JXRNDEXIIBUALC-UGCIVZIJSA-N	404.459	0.709	30	1	HCEF	
CC(C)C(=O)N(C)[C@@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1	45261619	OKGOBXODUWTHAJ-VJANTYMQSA-N	416.522	0.969	30	1	HCEF	
CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C[C@H]1CN	217110227	RSWSYKBZJLJUQT-TWNSKSDJSA-N	407.377	0.914	30	1	HCEF	
CC(=O)[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C=CC(O)=C1C(=O)CNC1=O	2356712564	GNAYWSKUDSTFNI-JIAMOJFDSA-N	423.506	0.970	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCOCC4)C[C@H]23)cc1	95866315	JBQIZOWLONRIIW-SJBKTWHCSA-N	412.486	0.609	30	1	HCEF	
N#Cc1cnc(N2CCC(C3=C4C(=NC(=O)[C@H](O)[C@@H]4C(F)(F)F)NN3)CC2)cn1	1857547729	VZEZQYJRNLIIEN-TZMCWYRMSA-N	407.356	0.405	30	1	HCEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCCC)[C@H](O)[C@@H]3O)c2n1	26735882	GKWQUKNUAYQVQA-MMMWYMCRSA-N	402.455	0.096	30	1	HCEF	
C=C[C@@](C)(O)C[C@H](C=C(C)CC=CC(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356377633	HARVFBHVMLFMBX-HPMYMNMOSA-N	416.511	0.162	30	1	HCEF	
C=C1[C@H](O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12C(=O)O[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356445872	RIGOPXZOWRKRQX-CCCQKZCISA-N	422.474	0.265	30	1	HCEF	
C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	238741211	SGGXTOQYPKAPMB-GMPYACGESA-N	400.512	0.715	30	1	HCEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@@H]32)c1	2356844039	NRTYJEGVIWFELY-ZSXDVEMLSA-N	423.498	0.443	30	1	HCEF	
N#CCC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1	101404807	XMQLYLZTFKHIBI-HVOFVXBASA-N	407.423	0.939	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21	238759982	GVRZCIYFKOQSQL-CNQDLXJPSA-N	416.382	0.187	30	1	HCEF	endogenous,in-man
CN(C)/C=N/c1ncnc2c1ncn2CC(=O)NCc1ccc(S(N)(=O)=O)cc1	1857628961	SAUXNZWVZKTLFX-AUEPDCJTSA-N	416.467	0.012	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	15120433	CPXNGRILBNEVQL-NMBIULDBSA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)CN(C)C)CCCCN3[C@H]2CO)cc1	95875406	ANSRUPVIDFXLMK-AOHZBQACSA-N	412.578	0.912	30	1	HCEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@H]1C(C)(C)[C@@H](O)C[C@H]2OC3=O	2356734852	ALIFBGCDGDBHLU-FIHGGBFASA-N	422.474	0.529	30	1	HCEF	
C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700794	UGXKLSUPAKEXSI-NNFUDEMPSA-N	410.536	0.749	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@H]1[C@H]2O)[C@@]1(C)CC[C@@H](O)[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O	2356443776	YPLMIQNBXYBHSZ-HPICQLQKSA-N	408.491	0.581	30	1	HCEF	
C[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N	40918254	OHOIJLBZGUWNQR-SUNKGSAMSA-N	413.404	0.507	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@@H](O)C(CO)=C[C@@H]3[C@@H]1C2(C)C	2356562901	IOZAANSUHQTFSW-XYPAVCKFSA-N	406.475	0.501	30	1	HCEF	
C(=NNC1=NCCN1)c1ccc(-c2cn3cc(C=NNC4=NCCN4)ccc3n2)cc1	8651746	TTWWNPBOJPNPSQ-UHFFFAOYSA-N	414.477	0.767	30	1	HCEF	
NC(N)=Nc1nc(CSCC/C(N)=N/S(=O)(=O)c2ccc(N)cc2)cs1	29476741	JCBJZTUZCHCILT-UHFFFAOYSA-N	413.554	1.000	30	1	HCEF	
O=C1NC(=O)[C@H](CN/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)S1	73219199	BNBFEKGWVNPIIT-QMMMGPOBSA-N	408.255	0.993	30	1	HCEF	
COCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1	113566958	XMDGRYBKZMSTFZ-INIZCTEOSA-N	424.461	0.941	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356595841	VIRRBXJHWACOBN-PSOYPTMXSA-N	424.446	0.897	30	1	HCEF	
CC(=O)N[C@H](C(=O)N[C@H](C)CCc1ccccc1)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	33818935	XTNBFMDOJBRXKJ-QNHTTWNFSA-N	417.510	0.381	30	1	HCEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@]3(C)CC[C@@H]12	2356384273	NQBYUJUKDCQZBE-OUXWXQHHSA-N	410.463	0.180	30	1	HCEF	
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@H]([C@H]2C=CC(=O)O2)CC[C@]13O	2356685843	HRXNYADKHMJFSA-XUKOTHIUSA-N	418.486	0.884	30	1	HCEF	
Nc1nc(C#CCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405361	GTVXLSBWSPRRCQ-AEVYOOLXSA-N	401.467	0.732	30	1	HCEF	
CCOc1ccncc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	73220895	CYSBZTXHWMCAPF-CUBALJKWSA-N	419.869	0.420	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95700299	GRGKGKAZGUFMOE-RCJHGTSTSA-N	417.506	0.902	30	1	HCEF	
COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O	33821511	JLEGVELHGVWFGG-BBWFWOEESA-N	415.531	0.687	30	1	HCEF	in-vivo
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(/C)CC[C@@H]12	238786782	OEDNDLHBXUIYOG-FOIRPKKLSA-N	410.463	0.347	30	1	HCEF	
C=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	2356539723	YDIRUWPHCUMVPJ-GZJOFVLNSA-N	400.512	0.715	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)C=C(CO)C(=O)[C@@H]3[C@H]1C2(C)C	2356626816	JXRNDEXIIBUALC-UAPCBODLSA-N	404.459	0.709	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC4CCC4)C3=O)N1C[C@H]1N[C@H]12	253634486	OLKBKRFTPKEWSU-YTFZCUSUSA-N	403.435	0.207	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21	253640171	WNVCLPFFIHZHDN-MRRMOEIRSA-N	400.431	0.965	30	1	HCEF	
CC(=O)O[C@@H]1C[C@@]23C[C@]4(C)O[C@@H](C[C@@H]4[C@H]2O)[C@H]3[C@@](C)(O)[C@H]2[C@@H]3O[C@@H]3C(C)(C)[C@@]12O	1857645442	SGWKEWSNFBVRKR-CQGQXHQDSA-N	408.491	0.772	30	1	HCEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NCc3cn(C)c4ccccc34)CN12	2356827755	IPCGLLFTYQXSRA-DBXWQHBBSA-N	407.518	0.739	30	1	HCEF	
CC(C)[C@@H](NS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)C(=O)NO	13561014	BMQVWLIVQKJCOL-CQSZACIVSA-N	406.892	0.943	30	1	HCEF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)OCCS)O2)c(=O)[nH]c1=O	27309760	FBNAOHJMAFPIES-BBBLOLIVSA-N	407.345	0.875	30	1	HCEF	
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)[C@@H]([C@@H]3OCO[C@H]3[C@@]4(C)O)[C@@]2(C)C1=O	238758620	PTNGNIZYEVURDF-HXLIOIJCSA-N	422.474	0.937	30	1	HCEF	
O=C(CCCSC[C@H](NC(=O)c1cnccn1)C(=O)NCc1ccccc1)NO	26817884	BBUQBNOKNCCQRE-INIZCTEOSA-N	417.491	0.910	30	1	HCEF	
C=CC(=C)CC[C@H](OC(C)=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356475503	GTTUNXIKMRJZGS-ATNRFADISA-N	416.467	0.606	30	1	HCEF	
C=C1[C@@H](O)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C	103546418	FNQIPMBDHMNBAB-DKQNLBHISA-N	408.491	0.889	30	1	HCEF	biogenic,in-vitro
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@@H]([C@H]2C=CC(=O)O2)CC[C@]13O	2356685841	HRXNYADKHMJFSA-SWGKJQPPSA-N	418.486	0.884	30	1	HCEF	
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3cncs3)cc2)CC1)C(=O)NO	66073993	LUBBSDRAWJIGCU-MLGOLLRUSA-N	405.480	0.897	30	1	HCEF	
CO[C@@]12[C@@H](COC(=N)O)C3=C(C(O)=C(C)/C(=N\CCS)C3=O)N1C[C@@H]1[C@H]2[N@@]1C	1857565853	ZWCAOSUZNHJYLF-YTZRIFSPSA-N	408.480	0.506	30	1	HCEF	
CC1=C2C[C@](O)(C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@H](C)[C@H]2CC1=O	2356417971	STGKUWZEHAOKMQ-QOZWRDAASA-N	414.495	0.038	30	1	HCEF	
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C	17252369	NMHXNOKAKZGUQM-IDXRPEPOSA-N	420.443	0.833	30	1	HCEF	
C=C1[C@@H]2CC=C3[C@@]45C(=O)O[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@@H]1O)[C@@H]2O	72108221	CVWJZPKLOUHZPX-DFJOVZLGSA-N	420.458	0.185	30	1	HCEF	
CC(C)[C@H](NS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)C(=O)NO	13561015	BMQVWLIVQKJCOL-AWEZNQCLSA-N	406.892	0.943	30	1	HCEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)COC(C)=O	2356725914	BWZISNOXEJHUTI-ARWBCWGVSA-N	406.431	0.848	30	1	HCEF	
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NC(N)=NC(=O)c1nc(Cl)c(NCCS(=O)(=O)Cc2ccccc2)nc1N	73138252	NKKMMSDVRIKREA-UHFFFAOYSA-N	411.875	0.153	30	1	HCEF	
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CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)C[C@]3(O)[C@@]4(C)OC[C@@]13[C@H]2C(=CO)[C@H]4O	2356621652	LSRPMZZRSYVGLR-MWUHVQRWSA-N	406.431	0.157	30	1	HCEF	
CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95867140	RPFGCVKQQLZDTH-QNWVGRARSA-N	418.497	0.806	30	1	HCEF	
COC(=O)CC=C[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)OC	1857623055	JOOFLNOPMODRHL-BKXYKFRJSA-N	417.455	0.357	30	1	HCEF	
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C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12	299844792	ZFFQDPLDTMMAKO-GYLJFMRLSA-N	420.414	0.361	30	1	HCEF	
C=C(CCC=C(C)COC(C)=O)CCO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356444192	OBMUXICRSCZPRZ-RMMWZPCPSA-N	416.467	0.610	30	1	HCEF	
CC(=O)OC[C@]1(C)[C@@H]2[C@@H]3C=C(CO)C[C@@H]4C(=O)C(C)=C[C@@H]4[C@]3(O)[C@H](C)[C@@H](O)[C@]21O	2356653285	AHXWRAONKCUNMT-HOLXFAHZSA-N	406.475	0.358	30	1	HCEF	
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C=C1[C@H]2C[C@@]3(C(=C[C@@H]2O)[C@@]24CO[C@@]3(O)[C@H](O)[C@@H]2C(C)(C)CC[C@H]4OC(C)=O)[C@@H]1O	2356580955	FVWUMQGTOQVUIL-OQBLQMJQSA-N	406.475	0.658	30	1	HCEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC1=C(O)C(=O)[C@](O)(CO)[C@@H](O)[C@H]1O	2356728166	AOFSOKCCOSPZSP-KPJAHBIESA-N	410.507	0.988	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1O	17260968	KPMVLRUNOSMDBY-DXFIHEEPSA-N	415.427	0.306	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](C)C(=O)[C@@]23C[C@@H](C)[C@H](O)[C@]2(/C=C(\C)[C@@H](O)[C@H](O)[C@H]2[C@@H]1C2(C)C)O3	255220975	JFZZVNOEGLOJCR-DSCNBYIVSA-N	408.491	0.986	30	1	HCEF	
C=C(C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	2356331631	LYYVFRHZNWNCHV-HCZWZZEESA-N	410.463	0.372	30	1	HCEF	
Cc1ccccc1NC(=O)[C@@H]1C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN1	169727374	PUTRSSYDGZNQQY-ZBFHGGJFSA-N	419.486	0.437	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@H]1[C@H]2O)[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3O	254077831	NQZSVTDLNDFMMM-ZNNIUJDPSA-N	406.475	0.946	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	85645528	CPXNGRILBNEVQL-PLZQHRNFSA-N	402.440	0.520	30	1	HCEF	in-man
C=C(CO)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238780339	QXUMXWSVIVBWAV-IGGJVLKUSA-N	422.430	0.778	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2CC(=O)O)c1=O	1857568012	YNWRONOBZQDNSK-GOSISDBHSA-N	410.474	0.636	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)OC[C@@]4([C@@H](CO)C(C)(C)CC[C@H]4OC(C)=O)[C@@H]2[C@H](O)C[C@H]1[C@@H]3O	2356541309	ADAVRJAERLROQG-MLBPIWQZSA-N	422.474	0.373	30	1	HCEF	
N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@H](O)[C@H]2O)c1	2356544694	ZKGPKAQYOVDSFO-FMWKFLBASA-N	408.458	0.798	30	1	HCEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	2356619422	GMTUGPYJRUMVTC-KJNZLNQQSA-N	416.382	0.187	30	1	HCEF	
C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)cc2)C3=O)[C@H](O)[C@H](O)[C@H]1O	2356648434	ZWKNCUQZWIAEDC-WDQKNNMFSA-N	416.382	0.920	30	1	HCEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]32)c1	2356844040	NRTYJEGVIWFELY-ZWJWXYIHSA-N	423.498	0.443	30	1	HCEF	
C[C@@H](CO)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	40954648	SPFGUPPZXBDWIS-NSHDSACASA-N	404.448	0.629	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H]3O[C@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238785672	ZFFQDPLDTMMAKO-KMRCGFTASA-N	420.414	0.361	30	1	HCEF	
O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO	1772604195	KTESBGHIPPMNEE-UHFFFAOYSA-N	408.388	0.779	30	1	HCEF	
C=C1C(=O)[C@@]23C(=CC[C@H]1[C@@H]2O)[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC(C)=O	2356418349	GSKRIVQTOXDITI-WIQSRJJXSA-N	404.459	0.867	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C)CC[C@H]12	2356759979	OEDNDLHBXUIYOG-RJJZMVLGSA-N	410.463	0.347	30	1	HCEF	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(C(CO)CO)C=C2C1=O	13817264	YUFCKUPUCWNKES-NRFANRHFSA-N	419.430	0.166	30	3	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2oc1=O	85646399	USJIZVPRNYRDEY-VAVNGKDRSA-N	422.430	0.444	30	1	HCEF	in-man
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@H](C#N)CO3)C1=O	219415908	FWDDNQBVVRUNNW-ODXCJYRJSA-N	408.439	0.853	30	1	HCEF	
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C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@@H]12	2356553930	IGLQJWTUCUZHTP-XQJVTNSQSA-N	410.463	0.180	30	1	HCEF	
C=C1C(=O)C=C[C@]2(C)CC[C@@H](C(=C)C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356672953	CZIWAPYMMHPKQY-ACLNZTJBSA-N	408.447	0.003	30	1	HCEF	
CC[C@@H](C(=O)NO)[C@@H](CO)Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339292	ORQDRKDGSSPNQA-RHSMWYFYSA-O	405.431	0.786	30	1	HCEF	
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COC1=CC2(C=C(OC)C1=O)[C@H]([C@@H](O)CO)O[C@@H](c1ccc(O)c(OC)c1)[C@H]2CO	2356644668	PKAFILSFKQEGRU-FINPGKJESA-N	422.430	0.432	30	1	HCEF	
NS(=O)(=O)c1ccc(NC(=O)CSC2=NNC(=C3C=CC(=O)C=C3)O2)cc1	104391555	JAJPGBMZFWZWEQ-UHFFFAOYSA-N	406.445	0.803	30	3	HCEF	
C#C[C@H](CC(=O)O)NC(=O)CN1CCc2cc(Cl)c(N3CCNCC3)cc2C1=O	13760117	RBOHSOJVWXTELK-CQSZACIVSA-N	418.881	0.341	30	1	HCEF	
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C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2[C@@H]2O[C@]2(C)CCC(=O)[C@@H](C)[C@H]1O	238735354	SQSAYEWFCXOKNE-HAOHGGCESA-N	422.430	0.777	30	1	HCEF	
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C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@@H]12	2356836911	LEZBOCCZBUUWLQ-XIVGLXKZSA-N	405.476	0.233	30	1	HCEF	
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CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)[C@@H](CC(=O)NO)CC(C)C	26388379	DJHMSJLOZQFJKZ-CVEARBPZSA-N	415.512	0.582	30	1	HCEF	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	169300329	HRHNPSQNFZWTPS-NSBVLCQTSA-N	411.458	0.394	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@]3(COC(C)=O)[C@]1(C)[C@]21CO1	40719068	WSHDHEUVOIAJPW-IGOUTVOTSA-N	408.447	0.652	30	1	HCEF	
CNC[C@@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95714916	YKPATWWTYGHHLZ-MPGHIAIKSA-N	410.536	0.797	30	1	HCEF	
CCC#CCOc1ccc(CCNC(=O)[C@@H](NS(C)(=O)=O)[C@@H](C)O)cc1OC	103176688	WLRHPVZVBDFUMA-KDOFPFPSSA-N	412.508	0.445	30	1	HCEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)C[C@@H](O)[C@H]2C1=CC(=O)OC1	2356568420	LKRKDJSHACERQF-LZRURRIXSA-N	420.502	0.869	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1	13804598	WQWMOIIWRWXUJY-CQSZACIVSA-N	415.468	0.811	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2C(=O)NO)cc1	13804633	XSGJDCITTFQFMZ-QGZVFWFLSA-N	419.459	0.716	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	238757372	YJYNZCZZOPKSEI-KUCGYRSISA-N	406.475	0.946	30	1	HCEF	
C=C(C)[C@@H]1CC(=O)[C@](O)(C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@H]12)C(=O)O[C@H]4C[C@]3(C)O	2356565397	BKBIMJQYLLQPSV-JUQQLSFESA-N	404.415	0.110	30	1	HCEF	
C=C[C@@H]1COC(=O)[C@H](C=O)C[C@H](O)[C@@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C1	2356708867	GHETVSSMTGSUKR-SMLCLMEVSA-N	410.419	0.107	30	1	HCEF	
CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO	27904014	OHYRHJPFKZKXOS-XGHQBKJUSA-N	422.526	0.242	30	1	HCEF	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	7998574	DRVTZGRVLXWICM-JIGLYMOKSA-N	408.495	0.947	30	1	HCEF	
Cn1c2ccccc2c(=O)c2cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c21	5932652	BJODGLCFZGOYQP-HNNXBMFYSA-N	409.446	0.928	30	1	HCEF	
Cc1cnc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)nc1	1772583310	FMNGEODAZSZFFE-CQSZACIVSA-N	421.479	0.384	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356651129	CPXNGRILBNEVQL-KPBQCTKLSA-N	402.440	0.520	30	1	HCEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@@H]1O[C@H](O)[C@H]4[C@@](CO)([C@H](CC[C@@]4(C)COC(C)=O)OC2=O)[C@@H]13	2356658056	DESAYGPOWNGKKW-XNZHLAQLSA-N	420.458	0.739	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCC[C@]2(CO)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	2356433940	ZLNXTADKEAPHRT-ZIKOTGLESA-N	422.430	0.348	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3O[C@@H]3C=C(C(=O)OC)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	299815795	ZFFQDPLDTMMAKO-ADAGBSOTSA-N	420.414	0.361	30	1	HCEF	
COC(=O)C1=NN=C2N=CNN2[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1772619935	PIVMWIFRHNVPFM-LURJTMIESA-N	415.172	0.890	30	1	HCEF	
C=C(C)[C@@H]1CC(=O)[C@](O)(C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@H]12)C(=O)O[C@@H]4C[C@@]3(C)O	2356565396	BKBIMJQYLLQPSV-DZRXJATCSA-N	404.415	0.110	30	1	HCEF	
Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O	26275597	DRLBXVMUDMSNRF-INIZCTEOSA-N	413.430	0.886	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95714485	FHGUGJSHYZRSAF-NRTGNBEESA-N	403.479	0.512	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(C(=O)O)c3[nH]2)cc1	586940540	XGBDUCLWAXDRON-UHFFFAOYSA-N	413.415	0.727	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12[C@@H]([C@H](O)[C@@]3(O)O[C@H]1OCC)C(C)(C)CC[C@H]2O	2356335544	CEINIYPVMZSXKB-UHQQPHFSSA-N	408.491	0.738	30	1	HCEF	
C=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H]12	2356690063	KTNBVDHNGFHRCF-KMWDOKHFSA-N	412.479	0.116	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)COC(C)=O)CC(=C)[C@@H]1C=C[C@](C)(O)[C@H]21	2356763659	PVWFUOBUMUCKGB-LXYCOOOUSA-N	418.442	0.991	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)O[C@H]2OCC	103138894	CEINIYPVMZSXKB-UCMBFLOESA-N	408.491	0.738	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356710185	QWBLTCODGSIAOX-ZVEHZALQSA-N	410.419	0.243	30	1	HCEF	
CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)CN(C)C)CCCCN3[C@H]2CO)cc1	95875407	ANSRUPVIDFXLMK-GPXNEJASSA-N	412.578	0.912	30	1	HCEF	
Cc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1	169727364	SSCHZRVZAGDOEK-HZPDHXFCSA-N	419.486	0.437	30	1	HCEF	
COC(=O)[C@H]1[C@@H]2C[C@@](N)(NC[C@]23O[C@H]3C)[C@@]23Nc4ccccc4[C@@]12C[C@H](OC)O3	238789889	WJRBYSWHYNEIRP-INLFBKTISA-N	401.463	0.664	30	1	HCEF	
COC(=O)C[C@@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O1)O[C@H](C)C[C@H](O)[C@H]2O	2356413578	FCQDOFMWLSTZJE-WMSBYDSPSA-N	418.398	0.647	30	1	HCEF	
O=C1C2=C3[C@@H]4c5c(c[nH]c51)CCN4[C@@H]1[C@@H](O)[C@@]3(C=C(Br)[C@@H]1O)CCN2	2356839585	LVYRVAKOKNVODC-OLEVXBPZSA-N	404.264	0.740	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)CC(=C)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356377525	CKYDUFMLFGHULX-XGXHKTLJSA-N	418.442	0.991	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@@H](O)[C@@]3(O)OC2	169354944	JMCGQPHJXFUMBU-KGAWYLHASA-N	406.475	0.948	30	1	HCEF	
CC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C	238757382	SDSVJYOOAPRSDA-VLEBQTBCSA-N	406.475	0.501	30	1	HCEF	
C=C(C)[C@@H]1C[C@H]2[C@](C)(O)[C@@H](O[C@@H]3O[C@H](OC)[C@H](O)[C@H](O)[C@@H]3O)CC[C@]2(C)C[C@@H]1O	2356385007	FUWQFPQLLCISDU-LOPQRJBPSA-N	416.511	0.297	30	1	HCEF	
CN1C(=O)C(C(=O)[C@]2(C)[C@H](/C=C/CO)C=C[C@@H]3C[C@H](CO)CC[C@H]32)=C(O)[C@H]1CO	103234100	WDOJQPRSZFSILE-NKADCLPQSA-N	405.491	0.966	30	1	HCEF	
C=CC(C)(C)c1cc2ccc(OC)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2oc1=O	2356320769	JQFUABJGLXIKKC-HWEQFAERSA-N	422.430	0.444	30	1	HCEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)COC(C)=O	2356725919	BWZISNOXEJHUTI-ZZAJSIFASA-N	406.431	0.848	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC)=C31)O2	238772363	QWBLTCODGSIAOX-TUKLKSIPSA-N	410.419	0.243	30	1	HCEF	
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@@]13O	2356544713	ACXJWHRFZUSCNC-KJQXQWAWSA-N	418.486	0.885	30	1	HCEF	
C=C1C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@@H]12	238735929	CKYDUFMLFGHULX-UDTPUXAFSA-N	418.442	0.991	30	1	HCEF	
CC(C)Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13475054	BIXNOTYWAITWJJ-HAXDFEGKSA-N	409.446	0.658	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccccc4)C3=O)N1C[C@@H]1N[C@@H]12	100824183	DGUOEMCUTWLIGZ-YDBSYXHISA-N	410.430	0.502	30	1	HCEF	
COC(=O)C[C@@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O1)O[C@H](C)C[C@H](O)[C@@H]2O	2356413576	FCQDOFMWLSTZJE-GUKZECQGSA-N	418.398	0.647	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CCC[C@](C)(COC(C)=O)[C@H]1[C@@H](O)[C@@]3(O)OC2	254045412	JMCGQPHJXFUMBU-JWWRHOAMSA-N	406.475	0.948	30	3	HCEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(C)=O)CC2)cc1	3924190	NPWNPFHGYNOBOO-UHFFFAOYSA-N	408.476	0.997	30	1	HCEF	
CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2coc(COC)c2)cc1	225127568	KDYZKAWYQGEVPY-OAQYLSRUSA-N	413.430	0.908	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H]3OC(=O)O[C@]3(CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	2356760593	XNSQXEYGZOWTDK-KQLNDQQASA-N	406.387	0.407	30	1	HCEF	
C=C1[C@@H]2C[C@@H](O)[C@@H]3[C@H](OC(C)=O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	238750323	TTWLHQVDFPFJTP-IADVFGPGSA-N	410.507	0.515	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C(\C)CC[C@@H]12	238775107	DMRCRRQHOSAUMP-FSSXDESHSA-N	410.463	0.346	30	1	HCEF	
COc1cc(C=C2CC[C@H](C)CC2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356488512	PDEJDFLOPYFFSW-VSICXXSFSA-N	408.447	0.646	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@]2(C)C(=C(C)CC[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356522550	KXERBRDCHITEBI-TZMGUHRCSA-N	412.479	0.729	30	1	HCEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1	95867142	RPFGCVKQQLZDTH-MQSCRBSSSA-N	418.497	0.806	30	1	HCEF	
COc1cccc2c1C(=O)C(NCCOC(=O)[C@H](CS)NC(C)=O)=C(C)C2=O	103173281	JNTNOIWOWNOVJX-ZDUSSCGKSA-N	406.460	0.916	30	1	HCEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CC[C@H](O)C(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@]3([C@H]2O)[C@@H]1O	2356450325	PGEVBOKZLNHFSZ-RJZZFYKZSA-N	408.491	0.738	30	1	HCEF	
C=C(C(=O)O)[C@@H]1C[C@H](C)[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC(=C)[C@@H]2C1	2356582259	ZBLQOEZPBPYJFU-ZHBBRGDASA-N	412.479	0.441	30	1	HCEF	
COc1cc(C=CC(=O)c2ccccn2)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356726381	YZJZNRCBNBKMAS-TXVWBRJLSA-N	417.414	0.165	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	3978972	SYDNPHFWTKACIZ-QXUFBKIYSA-N	402.399	0.467	30	3	HCEF	in-vitro
O=C(C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1cccc(O)c1O	2356536944	FCARTXFTNXJKAO-KPACCLEDSA-N	418.398	0.173	30	1	HCEF	
COCCn1cc(-c2nn([C@@H]3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1	1857651541	MHEOEIBMITWKMP-CQSZACIVSA-N	409.454	0.996	30	1	HCEF	
Nc1c(/C=C2/C=CC(=O)C(O)=C2)c(=O)nc2sc(CC(=O)N3CCOCC3)nn12	15924848	HORLTJTYVSXSMQ-YFHOEESVSA-N	415.431	0.099	30	3	HCEF	
CC(=O)[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@H](C)C=C(C)C=CC(O)=C1C(=O)CNC1=O	2356712565	GNAYWSKUDSTFNI-XBEJJQBDSA-N	423.506	0.970	30	1	HCEF	
C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C=C(C)C3=CC(=O)[C@](C)(O3)[C@H]1OC(C)=O)OC(=O)[C@@]21CO1	2356781441	BEGUJSCBLYPBDB-AMHORPMHSA-N	418.398	0.918	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	95909405	AXCIWKFMHXCHTN-IUUONHNASA-N	412.479	0.729	30	1	HCEF	biogenic,in-vitro
O=S1(=O)CC(N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1911582991	GFPBTGSXFLXGHD-UHFFFAOYSA-N	420.220	0.850	30	1	HCEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)C[C@]3(O)[C@@]4(C)OC[C@@]13[C@H]2C(=CO)[C@@H]4O	2356621653	LSRPMZZRSYVGLR-NDTIVVDNSA-N	406.431	0.157	30	1	HCEF	
N[C@H](C[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@H]1N4)CCN32)C(=O)O	2356306386	LYBFSRYCUILYAC-GVDCCSDHSA-N	424.482	0.468	30	1	HCEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(CO[C@](O)(CCCO)C2)C(=O)[C@@]1(C)O	2356412319	NTGQTBBYTOAJAQ-TYCQWZJGSA-N	422.430	0.833	30	1	HCEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)NC1CCN(CCF)CC1	84603865	NWOUZADJOIRGNA-SFHVURJKSA-N	407.490	0.621	30	1	HCEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	230033063	PUUYULQKNFTVDK-CQCYXHDOSA-N	410.463	0.275	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](OC(C)=O)[C@@H]3[C@@](C)(O)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@@H]12	238773262	SNDQMVKMRFXZNM-PDYMLDEMSA-N	408.447	0.902	30	1	HCEF	
NCCCCCN(O)C(=O)CCC(=O)NC[C@H](F)CCN(O)C(=O)CCC(=O)O	2356786808	BBZYXAHGWHABMD-CYBMUJFWSA-N	422.454	0.040	30	1	HCEF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	6357323	PTDDUPAYTUTXAX-CABCVRRESA-N	421.498	0.745	30	1	HCEF	biogenic
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(F)c3)NC(=O)NC1=O)C2	96173607	OVFYIUKIFLOISO-HXUWFJFHSA-N	412.352	0.954	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356530355	AXCIWKFMHXCHTN-JILSSIQCSA-N	412.479	0.729	30	1	HCEF	
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	13804383	UWIGEYBKDHPGMV-LVZFUZTISA-N	418.524	0.828	30	1	HCEF	
CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N[C@H](C(=O)N[C@H]1CCOC1=O)[C@@H](C)CC	34527595	MPEYCKGSHQUBKS-IATJYDTKSA-N	416.588	0.210	30	1	HCEF	
C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)cc2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O	86005075	ZWKNCUQZWIAEDC-CYXSHAIYSA-N	416.382	0.920	30	1	HCEF	
C[C@@H](C(=O)Nc1c(C#N)cnn1-c1ccc(S(N)(=O)=O)cc1)N1CCOCC1	1857554181	RGZLKFJQBVSTME-LBPRGKRZSA-N	404.452	0.051	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@H](O)[C@]3(O)OC2	195454773	JMCGQPHJXFUMBU-LKTXEMEMSA-N	406.475	0.948	30	1	HCEF	
O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@H]1N4)CCN32	2356306131	FBAXVAGZANEGQG-WVQSHOSHSA-N	410.455	0.093	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccco4)C3=O)N1C[C@H]1N[C@H]12	169309126	DLFLKIZAEOSPKN-DXFKNONWSA-N	415.402	0.200	30	1	HCEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCCC(=O)O)n2)cc1	40429370	BYFMJHVTTBQSMJ-UHFFFAOYSA-N	418.431	0.722	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2ccc(F)cc2)C1	58583304	OKNSJSODUBPPAD-CABCVRRESA-N	423.449	0.267	30	1	HCEF	
C=CCNC(=O)CO[C@H]1O[C@H](COC(C)=O)C=C(OC(C)=O)/C1=C\C(=O)OCC	66251070	AZYOLGYALRBWRI-NWPWJEHNSA-N	411.407	0.530	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(C)cc4)C3=O)N1C[C@H]1N[C@H]12	101498297	UEZATWWTURWQDC-GTUCUNSHSA-N	424.457	0.811	30	1	HCEF	
N#Cc1nc(C(=O)NCCOCC(=O)O)c(O)c2ccn(Cc3ccccc3)c(=O)c12	169710949	CXEJCIOAQCVJRJ-UHFFFAOYSA-N	422.397	0.853	30	1	HCEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460765	INJZVJKIFPZAKG-MURVOXDESA-N	412.479	0.116	30	1	HCEF	
O=C(Nc1ccc(N2CCCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168635	DJMBZBVVBOWBGT-OLZOCXBDSA-N	411.440	0.623	30	1	HCEF	
CO/N=C1\CN(c2nc3c(cc2F)C(=O)[C@@H](C(=O)O)CN3C2CC2)CC12CNC2	101640615	OWYFRDWZRZPAGB-VGYZFNDPSA-N	403.414	0.499	30	1	HCEF	
COC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2cc(N(C)C)ccc12	27893801	OISVZFGEOZAHQV-MRXNPFEDSA-N	421.523	0.779	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCC[C@@H](C)C4)C3=O)N1C[C@H]1N[C@H]12	44246949	HYYJPJHFIBVUSM-KPXPYAKZSA-N	416.478	0.122	30	1	HCEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	238771028	PUUYULQKNFTVDK-XMJNTTDOSA-N	410.463	0.275	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)C(=C(C)CC[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356522551	KXERBRDCHITEBI-WLMDVDAESA-N	412.479	0.729	30	1	HCEF	
C=C[C@](C)(O)CCC=C(C)CC[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356600022	WKYGQQFTDYRORI-VEDUKKBTSA-N	418.527	0.386	30	1	HCEF	
C[C@]1(O)OC[C@@H]2CC(=O)[C@@H]3[C@@H]([C@H]21)[C@H](O)C[C@]1(C)[C@H](c2ccoc2)OC(=O)[C@@H]2O[C@]231	2356708326	LIYXLAZBNYMFCV-XFIFTCEFSA-N	404.415	0.962	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	2356626813	JXRNDEXIIBUALC-GENHFKDISA-N	404.459	0.709	30	1	HCEF	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	238759605	GMTUGPYJRUMVTC-XWDORNJCSA-N	416.382	0.187	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](C)[C@@H]2CC(=O)C(C)=C2C1	2356337126	WGTPPFZNEIDERF-JLJVALJISA-N	410.463	0.227	30	1	HCEF	
N[C@@H](CN1C=CC(=O)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)C(=O)O	587581050	FWXGDGQTEHRVEW-GTXQTCRKSA-N	410.382	0.903	30	1	HCEF	
CN1C(=O)C(=C(O)[C@]2(C)[C@H](C=CCO)C=C[C@@H]3C[C@H](CO)CC[C@@H]32)C(=O)[C@@H]1CO	2356342449	APROBHCDEURQFU-GTTYDDTLSA-N	405.491	0.966	30	1	HCEF	
C=C1CC[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@@H](C)[C@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480479	FNPFTUHOMQHZEV-PBVMAZBJSA-N	412.479	0.116	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2	34167711	XQPBZGQNCZAVQT-NSFVMHNYSA-N	406.475	0.948	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(C)=O)O2	95725811	BBBPVCDYJBVAHN-VCBZYWHSSA-N	403.479	0.778	30	1	HCEF	
C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C/c2ccc(O)cc2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O	59775030	ZWKNCUQZWIAEDC-QEEBCVCNSA-N	416.382	0.920	30	1	HCEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@@]1(O)CO[C@@](CO)(OC)C[C@H]21	156700034	YNIAATPACSDVQQ-WILUIMLGSA-N	408.447	0.572	30	1	HCEF	
CCCCCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	38150115	VLZKHQIYWAUWKI-PTTPRXRQSA-N	405.451	0.597	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC(=O)[C@]2(C)CCCC(C)=C2C1	2356397046	FDVLCJHTSGGTJT-DCGFKNQYSA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)C(=C)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356570182	ZQAINRQXYZUDMF-ZPNXQJJCSA-N	418.442	0.989	30	1	HCEF	
CC(=O)OC[C@]1(C)[C@@H]2[C@@H]3C=C(CO)C[C@@H]4C(=O)C(C)=C[C@@H]4[C@]3(O)[C@H](C)[C@H](O)[C@@]21O	2356653287	AHXWRAONKCUNMT-NYZRMJSQSA-N	406.475	0.358	30	1	HCEF	
C=C(C(=O)O)[C@H]1C=C2[C@H](C)CCC[C@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356688372	XYLGTYVCSSAKTM-RTLLWEKTSA-N	412.479	0.585	30	1	HCEF	
C[C@@H]1O[C@H](N2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	40973340	WBEFXYWZZIGBES-JWNQISLCSA-N	423.425	0.876	30	1	HCEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C	95700783	UGXKLSUPAKEXSI-GGXPGOJBSA-N	410.536	0.749	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	95919438	PIEODUHIXJYOBG-NGPIVHDLSA-N	406.475	0.946	30	1	HCEF	biogenic,in-vitro
C[C@@H](C#N)c1cc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1	299854423	YTOXSWLGTVZLAU-INDHMJIESA-N	418.402	0.164	30	1	HCEF	
C=C[C@@H]1COC(=O)[C@H](C=O)C[C@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C1	2356708869	GHETVSSMTGSUKR-WOYTXXSLSA-N	410.419	0.107	30	1	HCEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(OCCO)cc2)cc1	225123066	DVTNDXWIAAGIAK-QGZVFWFLSA-N	401.419	0.417	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4CO)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O	238739143	ADAVRJAERLROQG-VJMYHWTDSA-N	422.474	0.373	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	103582902	DJQLJZNVICMJRV-XMJLGDTCSA-N	406.475	0.946	30	1	HCEF	biogenic,in-vitro
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](F)C4=CC(=O)CC[C@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	253637199	SCOIMIZQNDXTMD-WHOOEBQBSA-N	414.445	0.793	30	1	HCEF	
CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)C(=O)NO	1857750635	NYIWAWRPMIKRRP-HNNXBMFYSA-N	405.415	0.954	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@H]1C2(C)C	2356626814	JXRNDEXIIBUALC-LATVSBGDSA-N	404.459	0.709	30	1	HCEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C(=O)O)[C@@H]2C1	2356481184	HMWINVIZRBEXAR-MYFBOQBESA-N	412.479	0.585	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@H]23)cc1	95795106	DUFLBGPFMCCCEO-SJBKTWHCSA-N	405.454	0.891	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@H]([C@@H](OC)[C@@]12C)[C@@H]3C(C)(C)O	2356469018	YHTIANJQSDPRAG-WRGSEJNYSA-N	424.446	0.068	30	1	HCEF	
CC(=O)NC[C@@H](F)CCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O	2356790791	FZJGLTJUXMUGER-HNNXBMFYSA-N	406.455	0.373	30	1	HCEF	
CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(C#N)cc1	95573162	UYGFLHJQPHZNCX-NWDGLCLDSA-N	403.435	0.174	30	1	HCEF	
C#CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@H]12	2356828946	IMVMZDCYEBJCGT-SEBNEYGDSA-N	413.421	0.628	30	1	HCEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@@H]32)c1	2356844038	NRTYJEGVIWFELY-XCDZQEORSA-N	423.498	0.443	30	1	HCEF	
C=C1[C@@H]2CC[C@@H]3[C@@H](OC(C)=O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1[C@H](O)[C@H](O)C2(C)C)C[C@@]3(C)O	40866440	ZVWWJWGGVAZKLX-ZDFGDWHJSA-N	410.507	0.515	30	1	HCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H](NC(C)=O)[C@H]3OC(C)=O)C1=O	169318404	OWYLGCZFDWSSAA-ADLMAVQZSA-N	419.390	0.505	30	1	HCEF	
COC[C@@H]1OC(=O)C(=CN)C2=C(O)C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C	2356325878	QZTDTRQGOXTSEP-DEVHSJPYSA-N	403.431	0.849	30	1	HCEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	2356619420	GMTUGPYJRUMVTC-IDPBPBMLSA-N	416.382	0.187	30	1	HCEF	
CC[C@H](C(=O)NO)[C@@H](CO)Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339294	ORQDRKDGSSPNQA-PBHICJAKSA-O	405.431	0.786	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2O	2356620395	QSPODSIBWVJEMM-JKVVHZDXSA-N	406.475	0.946	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	238772789	YJYNZCZZOPKSEI-MDXYCKEVSA-N	406.475	0.946	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H]3O[C@H]3/C=C(/OC(C)=O)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12	238787700	REFNWDWVWISQNC-HLALVDMXSA-N	420.414	0.709	30	1	HCEF	
O=C1C=C/C(=C/NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)C=C1O	13130557	DCNJVUIVWUUDLW-YPKPFQOOSA-N	400.439	0.531	30	3	HCEF	
Cc1ncc(COP(=O)(O)O)c(C/N=C(/C=C/CP(=O)(O)O)C(=O)O)c1O	12501918	VKWJKURKEYQKKW-QDWZKYKZSA-N	424.239	0.464	30	1	HCEF	in-vivo
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@@H]1O)[C@@H]2O	101799786	BSANMXUGYAXKKD-WFAOESQHSA-N	408.491	0.738	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)cc2C(=O)O)c1=O	1857539914	BBCDASHVLSBESX-MRXNPFEDSA-N	414.437	0.846	30	1	HCEF	
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@H]([C@@H]2C=CC(=O)O2)CC[C@]13O	2356685840	HRXNYADKHMJFSA-FVRZCFFISA-N	418.486	0.884	30	1	HCEF	
C=CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21	6293435	NLZBFRUEYVUIBP-UHFFFAOYSA-N	411.505	0.448	30	3	HCEF	
COCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95867114	IDXMZBVXTZPHLV-JTAQYXEDSA-N	405.454	0.625	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1N	5540464	LGFWJYIWHQTRDQ-CWLUVXEGSA-N	414.443	0.183	30	1	HCEF	
CC(C)CO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	169354453	DRVTZGRVLXWICM-SAQYFRDESA-N	408.495	0.947	30	1	HCEF	
COC(=O)[C@H]1[C@@H]2C[C@@](N)(NC[C@]23O[C@H]3C)[C@@]23Nc4ccccc4[C@@]12C[C@@H](OC)O3	238773774	WJRBYSWHYNEIRP-XUTBRQJYSA-N	401.463	0.664	30	1	HCEF	
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356860386	UESHIJVPTCIOBZ-DTHBDRLUSA-N	418.538	0.819	30	1	HCEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1/C(N)=N\O	64549956	RFLWGSORRGCXPC-VLICBGDRSA-N	418.385	0.754	30	1	HCEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC(C)=O	95618590	ZLRGFKRHAFQIIT-MGONWTETSA-N	417.397	0.896	30	1	HCEF	world
CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	95875408	ANSRUPVIDFXLMK-WPFOTENUSA-N	412.578	0.912	30	1	HCEF	
CC(=O)O[C@H]1C[C@@]2(CO)[C@@H](C=C1C)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	27644990	NZOUHUPUTXCYCU-HXZSLLSJSA-N	424.446	0.667	30	1	HCEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@@H](O)[C@H]1O	36272730	DJOLZUMDTLSSJV-NARAOEGZSA-N	412.450	0.016	30	1	HCEF	
CN1C(=O)[C@@H](C(=O)/C=C/c2ccccc2)[C@@H](NCCN2CCOCC2)N(C)C1=O	100930467	BTKFDERAWLWISS-VANUVFSVSA-N	400.479	0.657	30	1	HCEF	
CCO[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccc(O)cc3)[C@@H]3O[C@]3(CO)[C@@H]2[C@H](OCC)O1	2356391950	JFTBABVMZDWMMW-AWKFRVKISA-N	410.419	0.554	30	1	HCEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@H](C)O)cc1	586935108	JNMXGMXVHCOHKW-XPTSAGLGSA-N	413.419	0.505	30	1	HCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)OC)c1=O	1857536088	TZWPJJOXMXYRTL-QGZVFWFLSA-N	410.474	0.796	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)C(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356570179	ZQAINRQXYZUDMF-BHNCTZQBSA-N	418.442	0.989	30	1	HCEF	
C=C[C@@](C)(O)CCC=C(C)CC[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356600021	WKYGQQFTDYRORI-UPMRRPSVSA-N	418.527	0.386	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O	5119408	YNWXJFQOCHMPCK-BUMUYFMMSA-N	418.398	0.173	30	1	HCEF	in-man
C=C1[C@@H]2CC[C@H]3[C@H](O)[C@]2(C[C@@H](OC(C)=O)[C@]2(O)[C@H]1[C@H](O)[C@@H](O)C2(C)C)C[C@@]3(C)O	238777793	GNHZNTQMUDZLBA-OGPPYZQSSA-N	410.507	0.515	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1	2356397048	FDVLCJHTSGGTJT-TZJUFLGSSA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3C(=C)[C@@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12	2356442672	LXKUVYQBYVNGFE-JXUVHZKSSA-N	418.442	0.989	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356628968	MZVNOJAOJRNZHT-PQLHGUBISA-N	418.398	0.214	30	1	HCEF	
C/C=C1/C[C@@H](COC(C)=O)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	238757269	AONBPVHVHYWJNZ-KXODXDQOSA-N	423.462	0.553	30	1	HCEF	
C=C[C@@](C)(O)C[C@H](C=C(C)CC[C@H](O)C(=C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630952	LODOXLBZQHCHJY-GEIPHRJASA-N	416.511	0.162	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710013	ZPAFILCYYPLBNU-QMTMVMCOSA-N	417.506	0.902	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2ccccc2)C1	169727382	KPWRTBSNLKLATE-HUUCEWRRSA-N	405.459	0.128	30	1	HCEF	
OC[C@@H]1O[C@H](SC(Cc2ccccc2)=NOS(O)(O)O)[C@H](O)[C@@H](O)[C@H]1O	2356871976	YNFUWYIOEFNVFS-DDNRWTCHSA-N	411.454	0.231	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356559231	BEQMBEBSJOXAOZ-ZRULQLMBSA-N	412.479	0.116	30	1	HCEF	
CNC(=O)c1c(N)n(Cc2ccccn2)c2nc(C#C[C@](C)(O)COC)ccc2c1=O	96168461	GCONJMLDRLRSHD-QFIPXVFZSA-N	421.457	0.531	30	1	HCEF	
CC[C@H](C(=O)NO)[C@@H](CO)Cc1c[n+](C/C(=N\O)c2ccc([N+](=O)[O-])cc2)cn1C	169339341	OPRXVUHJUCFAFQ-AGLAPXLDSA-O	420.446	0.782	30	1	HCEF	
CC(C)(C)[C@H](NC(=O)[C@H](C[C@@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O	26937326	XJXBTXINGWHTHD-VDNDLQMASA-N	405.495	0.680	30	1	HCEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC(=C)[C@@H]3C[C@@H]12	2356529421	GTRRRRNDNBGXLO-FHDOKLNZSA-N	410.463	0.036	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12	2356559230	BEQMBEBSJOXAOZ-XQQLCGLWSA-N	412.479	0.116	30	1	HCEF	
COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1	28396674	YUQJDKXEZYUTNJ-OALUTQOASA-N	411.506	0.935	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710000	ZPAFILCYYPLBNU-SPYBWZPUSA-N	417.506	0.902	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(C)=O)O2	95725808	BBBPVCDYJBVAHN-KHYOSLBOSA-N	403.479	0.778	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@H]([C@@H](OC)[C@]12C)[C@@H]3C(C)(C)O	2356469016	YHTIANJQSDPRAG-PIDLSAFDSA-N	424.446	0.068	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](C)[C@H]2O	2356655106	XNKSZCMCQDNEJE-MMLVANKESA-N	410.463	0.981	30	1	HCEF	
O=C(/C=C\c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O	263639022	YNWXJFQOCHMPCK-RIDYJZJMSA-N	418.398	0.173	30	1	HCEF	
NC(N)=NCCCCCC(=O)NCC1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1	26995972	MAVVYCOQRLSUNR-LJQANCHMSA-N	416.570	0.745	30	1	HCEF	
C[C@@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38145042	MXJAKLUXZXAYIC-NSHDSACASA-N	403.464	0.662	30	1	HCEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccccc2C1=O	82235424	CLPWZYONFONEGX-SFHVURJKSA-N	400.479	0.864	30	1	HCEF	
C=C[C@@](C)(O)CCC=C(C)CC[C@@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356600020	WKYGQQFTDYRORI-QOUVPXDLSA-N	418.527	0.386	30	1	HCEF	
CC(=O)OC[C@H]1O[C@@H](ON=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8035538	MPLFVRVLIXNRPH-HMDCTGQHSA-N	403.384	0.482	30	1	HCEF	
C=C[C@@H](C)Oc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O	29327678	NPJOESZGNITILE-IJCZIUHQSA-N	421.446	0.071	30	1	HCEF	
C=C(C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	2356331633	LYYVFRHZNWNCHV-QIDURGSJSA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)CC[C@@H]12	238758213	NQBYUJUKDCQZBE-DSFBSKPOSA-N	410.463	0.180	30	1	HCEF	
CCCCCCCC(=O)Nc1nnc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)s1	1772640704	UIXKMSCNBJDCPR-YTLQFRNZSA-N	421.541	0.729	30	1	HCEF	
CO[C@@]12[C@@H](COC(=N)O)C3=C(C(O)=C(C)/C(=N\CCS)C3=O)N1C[C@@H]1[C@H]2[N@]1C	1857565852	ZWCAOSUZNHJYLF-RWZBHKEFSA-N	408.480	0.506	30	1	HCEF	
CC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO	26189667	QXJNOQBVVDSYDO-WBVHZDCISA-N	420.466	0.550	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O	103105462	UDOQTYDWKGQXFY-LQSNDDGTSA-N	406.475	0.948	30	1	HCEF	
CC(C)CO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	195442242	DRVTZGRVLXWICM-ORUCEHCISA-N	408.495	0.947	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(=CC)COC(C)=O)C(=C)[C@@H]1[C@H](O)C=C(C)[C@@H]21	2356570180	ZQAINRQXYZUDMF-DUBPVYKHSA-N	418.442	0.989	30	1	HCEF	
CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1	13835746	VBPVZEMPZISXMF-WMLDXEAASA-N	413.496	0.445	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95700294	GRGKGKAZGUFMOE-GGXPGOJBSA-N	417.506	0.902	30	1	HCEF	
C=CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	169325572	BKFAEQHQUUBKMR-WOUKDFQISA-N	401.341	0.461	30	1	HCEF	
CCC[C@@H]1NCCC#CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O	1772583163	PQWSYPYDDPZVFJ-VQTJNVASSA-N	412.534	0.844	30	1	HCEF	
CC(C=C[C@]1(O)C=CC(=O)C[C@@]1(C)COC(=O)C[C@@](C)(O)CC(=O)O)=CC(=O)O	2356464485	LQOHVNQOXUUPAV-UFYCRDLUSA-N	410.419	0.999	30	1	HCEF	
C=C[C@](C)(O)CCC=C(C)CC[C@@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356600023	WKYGQQFTDYRORI-WFUFIVQISA-N	418.527	0.386	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)[C@H]1CC[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2O	2356620396	QSPODSIBWVJEMM-NYXFAWKWSA-N	406.475	0.946	30	1	HCEF	
N#Cc1cccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]32)c1	2356844037	NRTYJEGVIWFELY-UJWQCDCRSA-N	423.498	0.443	30	1	HCEF	
C=C(C(=O)O)[C@H]1C[C@H](C)[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC(=C)[C@H]2C1	2356582256	ZBLQOEZPBPYJFU-AIJOYDIUSA-N	412.479	0.441	30	1	HCEF	
NS(=O)(=O)c1ccc(NC(=S)NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1	1772570315	BOGXPRGLPHYWOZ-UHFFFAOYSA-N	420.432	0.885	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1O	59773260	HKSOEGFPZGFKTM-WXHGGZEVSA-N	402.399	0.467	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(C)=O)O2	95725809	BBBPVCDYJBVAHN-YZVOILCLSA-N	403.479	0.778	30	1	HCEF	
C=C1C[C@H](OC(=O)C(=CCO)COC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C=C[C@@]2(C)O	2356763657	PVWFUOBUMUCKGB-BFGKGAQZSA-N	418.442	0.991	30	1	HCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3cc(OC)c(OC)cc32)[C@@H]1O	2356295330	GOAPCCYFVCEGPY-ZKXLYKBJSA-N	404.423	0.564	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C[C@@H](C)[C@H]2CC1=O	2356520290	HOARPRMBZILKNQ-QBBITPPPSA-N	412.479	0.102	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356686395	DHLDWFSZIKTYOW-DKLJTFSYSA-N	422.430	0.348	30	1	HCEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@]1(O)CO[C@@](CO)(OC)C[C@H]21	2356662609	YNIAATPACSDVQQ-QZLBYNDBSA-N	408.447	0.572	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]12	2356375833	INQCOEAMYYNELI-WYGOTORHSA-N	400.512	0.571	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1	13801749	CQRAUIRVDKNRIO-ZDUSSCGKSA-N	406.482	0.157	30	1	HCEF	
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(OCCO)c1	35796731	BAFQWCQATFZGSA-UHFFFAOYSA-N	421.889	0.733	30	1	HCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C=CC)[C@@H]12	2356726090	WNDZOMQRKSAZFN-NXRRJIMXSA-N	422.430	0.631	30	1	HCEF	
N[C@@H](CN1C=CC(=O)[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)C(=O)O	587581057	FWXGDGQTEHRVEW-IFCGJNOESA-N	410.382	0.903	30	1	HCEF	
C=C[C@@](C)(O)CCC=C(C)CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356633098	PFJDJYAPRBPXLV-QOUVPXDLSA-N	418.527	0.386	30	1	HCEF	
COc1ccc([C@@H]2CC(=O)N=C3SC(N)=c4c(N)c(C#N)c(N)nc4=C32)cc1OC	100616077	QLNRNSGTYAOCIP-VIFPVBQESA-N	422.470	0.169	30	3	HCEF	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O	40698424	NESSALHLFUWYOZ-KURKYZTESA-N	400.380	0.449	30	1	HCEF	
CCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1	149476692	CWFJQOHOLZZJBS-UHFFFAOYSA-N	421.505	0.990	30	1	HCEF	
CC[C@@H]1C=CC(=O)[C@]12O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@H]1O)C(=O)[C@H]2C	2356799753	UUQBLSTUKNFCFG-QKSGQYIOSA-N	413.426	0.581	30	1	HCEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12	13892306	UBKXWMMCKUAYBN-ZWKOPEQDSA-N	415.497	0.129	30	1	HCEF	
CC(=O)/C=C1\CC(=O)N(C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)c2ccccc2N1	45194241	MIZZGTSWIFTTBB-RYHGMOJLSA-N	418.446	0.906	30	1	HCEF	
CC(=O)c1c(C)cc2cc(O)cc(OCC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c2c1O	59586643	GDYIMQIQEQSEDG-GTYSZEQSSA-N	408.403	0.173	30	1	HCEF	biogenic,in-vitro
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	2356619421	GMTUGPYJRUMVTC-JWWGGVBKSA-N	416.382	0.187	30	1	HCEF	
CC(C)CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1)[C@@H](C)O	26990393	WZMUILWAFUNIJK-JIYIMXKPSA-N	414.543	0.930	30	1	HCEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C	95708263	YCYACOZPZQWYBB-MBOZVWFJSA-N	423.579	0.930	30	1	HCEF	
C=C1[C@H](O)[C@@]23C(=CC[C@H]1[C@@H]2O)[C@@]12C(=O)O[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356404105	CVWJZPKLOUHZPX-WTFFHVSHSA-N	420.458	0.185	30	1	HCEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356632616	DYVHOWCHNAWQBM-ISBGPYCOSA-N	410.419	0.082	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O	14777814	XQWFHGOIUZFQPJ-LGNBTCAXSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
C=CC[C@@]1(C/C=C(/C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OCOC2=CC1=O	205834862	HSHUXIJUAOGNGN-JWXQTTNKSA-N	424.446	0.057	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	2356411515	RFPMNQJMSCFDTL-YMPGJTRPSA-N	410.463	0.372	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)OC[C@@]4([C@@H](CO)C(C)(C)CC[C@H]4OC(C)=O)[C@@H]2[C@H](O)C[C@H]1[C@H]3O	2356541317	ADAVRJAERLROQG-UOBZOBGVSA-N	422.474	0.373	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)CN	1857550871	BNAHREJCNIWFBU-ZDJHYPDTSA-N	417.458	0.913	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@]2(O)C=C(C)CCC(=O)[C@H](C)[C@H]1O	2356397843	JMEGYYRXERXHDP-XHZJTPPXSA-N	422.430	0.886	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@@]12CCC[C@](C)(COC(C)=O)[C@@H]1[C@H](O)[C@]3(O)OC2	15196345	JMCGQPHJXFUMBU-DDWQNVSTSA-N	406.475	0.948	30	1	HCEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95867099	IDXMZBVXTZPHLV-VIZSFHNOSA-N	405.454	0.625	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12	2356553929	IGLQJWTUCUZHTP-QKIDAEAGSA-N	410.463	0.180	30	1	HCEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c[nH]c(=N)[nH]c-3n2)cc1	586958745	LIWKXQJPVGPDGL-UHFFFAOYSA-N	407.452	0.964	30	1	HCEF	
CCOC(=O)/C=C\C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	40951858	XBGGCXWZTPGSQL-VOYSELEVSA-N	415.398	0.434	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	101666875	UGIAYRYHEATYSR-XNZHLAQLSA-N	406.475	0.946	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@@H]([C@@H]3C(C)(C)O)[C@H](OC)[C@]12C	2356469017	YHTIANJQSDPRAG-VWNMYJFESA-N	424.446	0.068	30	1	HCEF	
O=C1C2=C3[C@@H]4c5c(c[nH]c51)CCN4[C@H]1[C@H](O)C(Br)=C[C@@]3(CCN2)[C@H]1O	2356839586	LVYRVAKOKNVODC-ONMISFSYSA-N	404.264	0.740	30	1	HCEF	
O=C(Nc1nc2ccc(F)cc2s1)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1O[C@@H]1C(=O)O	1772622847	BPOPGGCHEJPXQV-UHTWSYAYSA-N	419.394	0.677	30	1	HCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C=CC)[C@H]12	2356726091	WNDZOMQRKSAZFN-TYYYIDDDSA-N	422.430	0.631	30	1	HCEF	
C=C[C@@](C)(CC=C[C@]1(C)CC[C@H](C(C)(C)O)O1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356735784	QRGRNEUSNHIAOU-TWKZGFFASA-N	416.511	0.403	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccccc2F)C1	29125270	NMNNVDQQORQZLK-WFASDCNBSA-N	423.449	0.267	30	1	HCEF	
CN1CC(=O)N(Cc2cc3cnc(C(=O)N[C@H](C#N)CCCCN)nc3n2C)C1=O	169306934	JTUDGJWOIZWPOE-ZDUSSCGKSA-N	412.454	0.113	30	1	HCEF	
CCC/N=C1\N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12	61942212	WIAACPWGXWLMSQ-JDMGHPFVSA-N	412.490	0.768	30	3	HCEF	
C=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356445670	JQVQMIABESRMFA-SVTFVJJMSA-N	410.463	0.203	30	1	HCEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCC3CCC3)=C(C)C1=O)[C@@H]2COC(N)=O	169310835	OLKBKRFTPKEWSU-AROABOAQSA-N	403.435	0.207	30	1	HCEF	
C[C@]12CCC3=C(COC3=O)[C@@H]1C[C@@H]1O[C@@]13C(=O)[C@@]1(CCCC(=O)O)O[C@H]1[C@@H]1O[C@]123	1857542958	ZFNOFIXWXCLVLB-KTLIOIJUSA-N	402.399	0.910	30	1	HCEF	
C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)cc2)C3=O)[C@H](O)[C@@H](O)[C@H]1O	2356648432	ZWKNCUQZWIAEDC-INDXXVRMSA-N	416.382	0.920	30	1	HCEF	
CC(C)[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O	13779371	CQXKBNCQQAXWQI-GJZGRUSLSA-N	400.343	0.886	30	1	HCEF	
C/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2C	72114248	LZALOOWTGZEYLC-SCVIUQFGSA-N	412.479	0.019	30	1	HCEF	
N#Cc1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)c(F)c1	1857612387	YJVGISWUWWGULL-UHFFFAOYSA-N	401.350	0.500	30	1	HCEF	
COC(=O)C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@H]2CO1	2356734921	JFPLMYGECRJMOY-TUIFFPIZSA-N	404.371	0.895	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	257398497	CPXNGRILBNEVQL-MOWWLHOUSA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
C[C@H](C#N)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1	299854424	YTOXSWLGTVZLAU-NIPQMPFTSA-N	418.402	0.164	30	1	HCEF	
C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@]1(O)[C@@H]1CC[C@@]3(O)C[C@@H](O)CC[C@]3(C=O)[C@H]1C[C@H]2O	2356761818	FMCCZSFBYFYVDN-JWEXYGQRSA-N	420.502	0.869	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)C=CC(=O)C(=C)[C@@H]2C1	2356672956	CZIWAPYMMHPKQY-XKYKPONVSA-N	408.447	0.003	30	1	HCEF	
CC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O	49000044	GTMRZOYMOLBHRL-HOTGVXAUSA-N	404.492	0.464	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	95795104	DUFLBGPFMCCCEO-VWPQPMDRSA-N	405.454	0.891	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356512036	LXPUEZXGVYMAKT-JHVJFLLYSA-N	420.414	0.965	30	1	HCEF	
CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	13863584	CIXKGTRSLSCVMK-ZNMIVQPWSA-N	414.503	0.691	30	1	HCEF	
C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(C#N)c2)C1=O	1857571255	DFLDBHSCXLGRAP-LJQANCHMSA-N	412.427	0.856	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@@H](O)[C@]3(O)OC2	169692294	JMCGQPHJXFUMBU-CXUINMSPSA-N	406.475	0.948	30	1	HCEF	
CO[C@@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21	219443833	MLZBYNXBMGYQCP-VLIAUNLRSA-N	413.455	0.934	30	1	HCEF	
CC(C)=CCC[C@]12O[C@@H]1[C@H](c1cc(O)ccc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)OC2=O	2356326635	YWBKQAJSITXARE-CLABWRRGSA-N	422.430	0.692	30	1	HCEF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356352936	DZPLNLGQWDPUJX-KAMOUCKXSA-N	416.522	0.943	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95700306	GRGKGKAZGUFMOE-OLMMMNRUSA-N	417.506	0.902	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(C)=O)O2	95725807	BBBPVCDYJBVAHN-ZRGWGRIASA-N	403.479	0.778	30	1	HCEF	
O=C(NO)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1ccccc1	1857641563	ZYYGTZRKOSQEQU-INIZCTEOSA-N	407.423	0.846	30	1	HCEF	
C=C(C)[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H](OC(C)=O)C(=C)C	2356418873	ZJRJGAUGFAKVDQ-QEXSQPQCSA-N	416.467	0.464	30	1	HCEF	
C=C(C(=O)OC)[C@@H]1CC(=O)C[C@H]2O[C@H]3[C@H](C[C@](C)(O)CC2=O)OC(=O)[C@]32O[C@@H]2C1	2356796066	MTOFOJRFVDFBJO-IGKLLZPOSA-N	408.403	0.016	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]12	2356553928	IGLQJWTUCUZHTP-MXYOSHSYSA-N	410.463	0.180	30	1	HCEF	
C[S@](=O)C[C@](C)(O)[C@@H]1OC(=O)C=C2[C@@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)CC=C[C@]2(C)[C@@H]13	2356678049	QCDNEALLHMVEII-UBYOWCAHSA-N	408.472	0.633	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1O	85589560	XQWFHGOIUZFQPJ-QBVDQIOFSA-N	418.398	0.173	30	1	HCEF	in-man
CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](C/C(=N\O)c2ccc([N+](=O)[O-])cc2)cn1C	169339344	OPRXVUHJUCFAFQ-HHRDJLPXSA-O	420.446	0.782	30	1	HCEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	963209016	VJUACNMKHOZHPM-GXQSQTKBSA-N	412.442	0.164	30	1	HCEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@@H](C)O)cc1	586935110	JNMXGMXVHCOHKW-YMTOWFKASA-N	413.419	0.505	30	1	HCEF	
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95867158	RPFGCVKQQLZDTH-XJUOHMSHSA-N	418.497	0.806	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](O)[C@H]2C	2356543173	LZALOOWTGZEYLC-JQHZZPOFSA-N	412.479	0.019	30	1	HCEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@]1(O)C[C@@H](O)[C@H]2C1=CC(=O)OC1	2356560846	HMPKLQSTGKMRSG-TYKGWCNJSA-N	420.502	0.725	30	1	HCEF	
C=CCNC(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	103181612	ZIRXGFLTWPSFGV-UHFFFAOYSA-N	422.423	0.315	30	1	HCEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1cc(CO)on1	205784540	KNWPJQLHLPBOHX-HXUWFJFHSA-N	412.377	0.920	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC(=C)[C@H]21	2356727657	QSICJOYMTYAQST-SMAITYPLSA-N	410.463	0.036	30	1	HCEF	
C=C1[C@@H]2CC[C@@H]3[C@@H](O)[C@@]2(C[C@@H](OC(C)=O)[C@@]2(O)[C@H]1[C@@H](O)[C@H](O)C2(C)C)C[C@@]3(C)O	95914849	GNHZNTQMUDZLBA-WJISHZKOSA-N	410.507	0.515	30	1	HCEF	biogenic,in-vitro
C=C1[C@@H](O)[C@]23C[C@]14OC(C)(C)O[C@H]4C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238764346	UCBKRGYKXGZHIN-MAYOFEEKSA-N	418.442	0.767	30	1	HCEF	
C=CC=C1[C@@H]2C(=O)C=C[C@]2(O)CO[C@H]1OCC(C=CC)=C1C(=O)C=C[C@]1(O)CO	2356795206	IKWJVAJPXVIRHW-CZYKHXBRSA-N	400.427	0.693	30	1	HCEF	
Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)c1O	58650202	VHNMKXLQZMEZSG-NTQSYZAISA-N	419.327	0.159	30	1	HCEF	in-vitro
C=C(C(=O)O)[C@@H]1C=C2[C@H](C)CCC[C@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356688370	XYLGTYVCSSAKTM-FJEOYPLTSA-N	412.479	0.585	30	1	HCEF	
C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)cc2)C3=O)[C@@H](O)[C@@H](O)[C@@H]1O	14775507	ZWKNCUQZWIAEDC-AXOKKZEJSA-N	416.382	0.920	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C(=C(C)CC[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	238776188	KXERBRDCHITEBI-JRRDCUIFSA-N	412.479	0.729	30	1	HCEF	
CC(=O)OC[C@]1(C)[C@@H]2[C@@H]3C=C(CO)C[C@@H]4C(=O)C(C)=C[C@@H]4[C@]3(O)[C@H](C)[C@H](O)[C@]21O	2356653283	AHXWRAONKCUNMT-DSLOGUDASA-N	406.475	0.358	30	1	HCEF	
CC(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1	13526039	XDUGKZCTUDIHBK-KBPBESRZSA-N	416.507	0.638	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)[C@@H](O)C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	238733938	UXCMMWBPZGSBIK-XZIWGFAYSA-N	422.430	0.777	30	1	HCEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H]3O[C@H]3/C=C(/C(=O)OC)[C@@H](O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	15158265	ZFFQDPLDTMMAKO-HEHUMGOFSA-N	420.414	0.361	30	1	HCEF	
CC(=O)N[C@@H](C(=O)N[C@@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	29564547	XTNBFMDOJBRXKJ-YONFGDDVSA-N	417.510	0.381	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1	95877126	YEHATWKIPRQBPF-SLFFLAALSA-N	406.548	0.993	30	1	HCEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](C(=O)O)[C@]2(O)C(=O)CO	64624541	KDXQRWCHLWOYTA-YENSXTRCSA-N	404.459	0.868	30	1	HCEF	in-vitro
CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O	26936263	XHPRSCKHNNCQRZ-IXDOHACOSA-N	401.463	0.881	30	1	HCEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CC(C#N)C1	215738559	SIIONIQZGOMNJI-NRFANRHFSA-N	423.404	0.265	30	1	HCEF	
C=C(CCC=C(C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356435408	YICCDWNSZGHVRH-UJMXGEILSA-N	416.467	0.610	30	1	HCEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356632618	DYVHOWCHNAWQBM-RCHCBXBMSA-N	410.419	0.082	30	1	HCEF	
Cc1ccccc1NC(=O)[C@H]1C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN1	58655443	PUTRSSYDGZNQQY-GDBMZVCRSA-N	419.486	0.437	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C	136017711	RWVRLKSNLNVIKQ-NZWPUXTISA-N	422.430	0.034	30	1	HCEF	biogenic
CC(C)CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)[C@@]1(CO)CO1)[C@@H](C)O	26990406	WZMUILWAFUNIJK-KALAIVBUSA-N	414.543	0.930	30	1	HCEF	
C=C1C[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460763	INJZVJKIFPZAKG-HOZKISNGSA-N	412.479	0.116	30	1	HCEF	
C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC[C@@H](O)C(=C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38209963	LODOXLBZQHCHJY-IGMBQRSMSA-N	416.511	0.162	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@@H](O)[C@]3(O)OC2	169692292	JMCGQPHJXFUMBU-SBRJOMRLSA-N	406.475	0.948	30	1	HCEF	
C=C1C(=O)O[C@H]2CC=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)C[C@@H]12	2356688453	AQMULKSDWHHKEE-DBYLICGGSA-N	410.463	0.346	30	1	HCEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)COC(C)=O	2356725917	BWZISNOXEJHUTI-JDNULILRSA-N	406.431	0.848	30	1	HCEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(O)nc(N)nc3[nH]2)cc1	586960158	VVFGRLMLLZUTBQ-UHFFFAOYSA-N	423.451	0.888	30	1	HCEF	
CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356352937	DZPLNLGQWDPUJX-WWIPRCFNSA-N	416.522	0.943	30	1	HCEF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)OCCS)O2)c(=O)[nH]c1=O	27309773	FBNAOHJMAFPIES-IVZWLZJFSA-N	407.345	0.875	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O	40943379	UDOQTYDWKGQXFY-OLYBKYQSSA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
C[C@H](/C(O)=N/CCCN1CCOCC1)N1Cc2ccc(N3CCOCC3)nc2C1=O	82083681	VSOQVQDASIGNMW-MRXNPFEDSA-N	417.510	0.941	30	1	HCEF	
NC(N)=NCCc1cc(O)ccc1-c1oc2cc(O)cc(OCCO)c2c(=O)c1O	85569488	UJZAXQHRUQSQBV-UHFFFAOYSA-N	415.402	0.764	30	1	HCEF	biogenic,in-vitro
CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95726064	YIDCJSIMEGPZQS-TXPKVOOTSA-N	409.552	0.588	30	1	HCEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCC[C@@H](C)C4)C3=O)N1C[C@H]1N[C@H]12	195296291	HYYJPJHFIBVUSM-KIDLIZOPSA-N	416.478	0.122	30	1	HCEF	
CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N	29310134	NNDNCQMSFNKZNC-IRXDYDNUSA-N	405.499	0.717	30	1	HCEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc2c(c1)OCO2	29554121	XRNOJVRNMAQMIM-GJZGRUSLSA-N	415.471	0.656	30	1	HCEF	
CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC1=O	2356464502	LVIJYDSIBAIOBY-RRZGRXTHSA-N	412.479	0.163	30	1	HCEF	
C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	2356774177	SGGXTOQYPKAPMB-KVAIFJQBSA-N	400.512	0.715	30	1	HCEF	
CC(C)CO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	169354452	DRVTZGRVLXWICM-KYMCSFGRSA-N	408.495	0.947	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(C)[C@H]21	238740688	KOPXWIMKXSMOBB-NKLUZWMZSA-N	410.463	0.036	30	1	HCEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C4=C1NCCCN4CCP(=O)(O)O)[C@@H](C2)C3=O	587449627	QDEBRRJVYLNTSZ-BUXKBTBVSA-N	420.358	0.449	30	1	HCEF	
CCCCCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@H]3[C@H]([N@@]3C)[C@]1(O)[C@H]2COC(=N)O	1857621993	GGCKPTSWLUKDEX-NBISYFETSA-N	405.451	0.699	30	1	HCEF	
O=C(O)CN[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3[C@@H]1N2CC4	2356863493	VGNMYRAKAXBEBI-MJNUNYSRSA-N	410.455	0.309	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1	95797804	ZIMAPJFGDORBSC-SJBKTWHCSA-N	405.454	0.891	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(CO)O[C@@H]2C=C[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356520261	GJDQYAUSYYHCGW-JQDLNLQZSA-N	420.414	0.507	30	1	HCEF	
C/C(=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	238789495	LZALOOWTGZEYLC-BJCQUDGMSA-N	412.479	0.019	30	1	HCEF	
O=S1(=O)NCCN1CCNc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO	1857579918	QFGOSPSPEACKJE-UHFFFAOYSA-N	419.826	0.481	30	1	HCEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C=O)[C@]1(O)C[C@H](O)[C@H]2C1=CC(=O)OC1	2356560845	HMPKLQSTGKMRSG-AHIMBPKMSA-N	420.502	0.725	30	1	HCEF	
CCOc1ccc(Oc2cc(CNC(=O)[C@@H]3NN[C@@H](S)NC3=O)ccn2)cc1	618014152	MVKFWARUAHGZII-YJBOKZPZSA-N	403.464	0.695	30	1	HCEF	
CO[C@]12[C@@H](COC(=N)O)C3=C(C(O)=C(C)/C(=N\CCS)C3=O)N1C[C@@H]1[C@H]2[N@]1C	1857565850	ZWCAOSUZNHJYLF-JGXKREGFSA-N	408.480	0.506	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	257398498	CPXNGRILBNEVQL-SBBMOESASA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1N	17260843	LGFWJYIWHQTRDQ-BVOVVCLWSA-N	414.443	0.183	30	1	HCEF	
CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1	29408400	LDDQGFAZPOJMQP-SQNIBIBYSA-N	422.574	0.403	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCC[C@]2(CO)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]21	2356433937	ZLNXTADKEAPHRT-BWZHCXAASA-N	422.430	0.348	30	1	HCEF	
C=C1C(=O)[C@@]23C(=CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	72139621	GSKRIVQTOXDITI-WNRVNUESSA-N	404.459	0.867	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@@H](O)[C@]3(O)OC2	169692288	JMCGQPHJXFUMBU-MSRPMCJPSA-N	406.475	0.948	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	2356512035	LXPUEZXGVYMAKT-GQWLDOHISA-N	420.414	0.965	30	1	HCEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCC[C@](C)(CO)[C@@H]1[C@@H](O)[C@@]3(O)OC2	2356531578	DUFZUOBYDABFEL-PBWPRMAHSA-N	406.475	0.948	30	1	HCEF	
CCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1	96917281	NFGISSQTRAYCOD-RCCFBDPRSA-N	421.498	0.720	30	1	HCEF	
CC1(C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](OS(C)(=O)=O)[C@H]2O1	32067398	QRELBCVFRNDZJZ-GTBBIVDNSA-N	419.847	0.456	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1O	85589572	XQWFHGOIUZFQPJ-KJTFXGIOSA-N	418.398	0.173	30	1	HCEF	in-man
C=C1[C@H](O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CC[C@H](O)C(C)(C)[C@@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	2356450326	PGEVBOKZLNHFSZ-YTOVQZOLSA-N	408.491	0.738	30	1	HCEF	
CC(C)CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	34148717	DRVTZGRVLXWICM-XVYFZAIYSA-N	408.495	0.947	30	1	HCEF	
CCOC(=O)[C@@H]1C(=N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12	169689380	SLUIQMCHELJAQB-UWJYYQICSA-N	411.414	0.950	30	1	HCEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C=O)CCCC(C)(C)[C@H]4[C@H](O)C(=O)[C@@]3([C@H]1OC(C)=O)[C@@H]2O	238768584	WNKCAVWDTCFKHW-IESHIADQSA-N	406.475	0.787	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	2356411513	RFPMNQJMSCFDTL-GETNOGHRSA-N	410.463	0.372	30	1	HCEF	
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O)OC	7998424	JOOFLNOPMODRHL-PCZNLFPRSA-N	417.455	0.357	30	1	HCEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1	653793158	GHCDZSDNFWSAPI-AAEUAGOBSA-N	418.397	0.742	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC4CCC4)C3=O)N1C[C@H]1N[C@H]12	169310832	OLKBKRFTPKEWSU-DXFKNONWSA-N	403.435	0.207	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2oc1=O	15120944	USJIZVPRNYRDEY-YFYQMDMQSA-N	422.430	0.444	30	1	HCEF	endogenous,in-man
COC(=O)C/C=C/[C@H](C)[C@H](/C=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	195466712	JOOFLNOPMODRHL-LICMRQMGSA-N	417.455	0.357	30	1	HCEF	
CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O	255209303	FJISLLRXVSQIES-XCLPMCTKSA-N	410.507	0.756	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@]2(C)CCCC(=C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356530357	AXCIWKFMHXCHTN-RYWNCTKLSA-N	412.479	0.729	30	1	HCEF	
C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356761817	FMCCZSFBYFYVDN-IKPVPRBPSA-N	420.502	0.869	30	1	HCEF	
CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@H]12	169321573	XUIVQOVWUKSBPP-QXLUHHSRSA-N	412.479	0.343	30	1	HCEF	
COc1cc(C=C2CC[C@H](C)CC2=O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356488510	PDEJDFLOPYFFSW-MHUNHKMMSA-N	408.447	0.646	30	1	HCEF	
C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356582853	ZJORHKDLSPRMKY-HUTKLZKUSA-N	400.512	0.574	30	1	HCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	15120432	CPXNGRILBNEVQL-LNVFOQJBSA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
Cn1c(=O)c2c(nc(N/N=C3/SCC(=O)N3Cc3ccccc3)n2C)n(C)c1=O	31909214	HJLKRSCOGVIVDY-HEHNFIMWSA-N	413.463	0.429	30	1	HCEF	
N[C@H](C[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@@H]1N4)CCN32)C(=O)O	2356306389	LYBFSRYCUILYAC-PCRXHNKDSA-N	424.482	0.468	30	1	HCEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@]1(CC(=O)NO)Cc2ccccc21	29416298	GUSOLUHJMMBUHD-AVRDEDQJSA-N	411.458	0.858	30	1	HCEF	
C#CCn1c(=O)n(C)c(=O)c2c1nc(N1CCC[C@H](N)C1)n2Cc1ccccc1C#N	38559561	GZNMBSZOSKYOCZ-KRWDZBQOSA-N	417.473	0.377	30	1	HCEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@@]1(C)CC(=O)C=C(C)C[C@H]2OC(=O)[C@]1(C)CO1	2356482475	OAERNLBCKKTKJD-WVEMUNHJSA-N	420.414	0.939	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	2356754256	QEEKWUGVLLUBQB-HLSVZSFCSA-N	406.475	0.946	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	2356754259	QEEKWUGVLLUBQB-XOUFBSCRSA-N	406.475	0.946	30	1	HCEF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O	13605838	YYQWNJQKDSNAES-QRTARXTBSA-N	421.450	0.601	30	1	HCEF	in-vivo
CCN(Cc1ccccc1)C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	29554678	NXFYJBBPKMHISJ-LUKYLMHMSA-N	403.483	0.293	30	1	HCEF	
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1/C(N)=N\O	64549955	RFLWGSORRGCXPC-DPKBRMNASA-N	418.385	0.754	30	1	HCEF	
C=C1[C@@H](OC(C)=O)[C@]23C[C@@]1(O)CC[C@H]2[C@]12CO[C@](O)(CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O	95912759	MHJJRVNIAAVNGK-QDBLYVEJSA-N	420.458	0.270	30	1	HCEF	biogenic,in-vitro
C=C[C@](C)(CC/C=C(\C)CC[C@H](O)C(C)(C)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238731163	YMBIFCWAAQZSSV-UNDFMAOESA-N	418.527	0.386	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	299844794	ZFFQDPLDTMMAKO-OECPVZKMSA-N	420.414	0.361	30	1	HCEF	
C=C1[C@H](O)[C@@]23C[C@@]14OC(C)(C)O[C@@H]4C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2356566784	UCBKRGYKXGZHIN-KIGXABIUSA-N	418.442	0.767	30	1	HCEF	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H]3O[S@@](=O)O[C@H]32)c(=O)nc1O	504108547	QKUUEHXPYMSZND-KHYINJDQSA-N	408.388	0.374	30	1	HCEF	biogenic
CC(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C1C[C@@]2(C)C(=CC1=O)CCC[C@H]2C	2356519793	PIMHJPFWJXRTGP-DKZLRNIWSA-N	410.463	0.372	30	1	HCEF	
C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccccc3)nn2)CCS1(=O)=O	96019590	UVYAQTWXVVIFRE-SFHVURJKSA-N	419.507	0.501	30	3	HCEF	
C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)cc2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	2356648431	ZWKNCUQZWIAEDC-BXMXNSIOSA-N	416.382	0.920	30	1	HCEF	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O	27077524	NESSALHLFUWYOZ-BZSNNMDCSA-N	400.380	0.449	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	169370052	ZFFQDPLDTMMAKO-UQRPWSHVSA-N	420.414	0.361	30	1	HCEF	
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1C	263603434	NMHXNOKAKZGUQM-STLJJKNPSA-N	420.443	0.833	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](C)C(=O)[C@]23C[C@H](C)[C@H](O)[C@]2(C=C(C)[C@H](O)[C@H](O)[C@@H]2[C@@H]1C2(C)C)O3	2356537861	JFZZVNOEGLOJCR-IHBXMKCHSA-N	408.491	0.986	30	1	HCEF	
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(C(CO)CO)C=C2C1=O	13817267	YUFCKUPUCWNKES-OAQYLSRUSA-N	419.430	0.166	30	3	HCEF	
NC1=Nn2c(nc(-c3ccccc3)cc2=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1	100527742	AZGRCVXJEPIPLO-XQNSMLJCSA-N	409.431	0.508	30	3	HCEF	
CCOC(=O)c1cccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1	1668113	GZGGTJMXHDPVQI-UHFFFAOYSA-N	409.482	0.622	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@@H](O)C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O	2356443778	YPLMIQNBXYBHSZ-MWDVIRJJSA-N	408.491	0.581	30	1	HCEF	
N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@@H]2O)c1	2356544696	ZKGPKAQYOVDSFO-ZSXPUABSSA-N	408.458	0.798	30	1	HCEF	
CCOc1ccc(Oc2cc(CNC(=O)[C@H]3NN[C@@H](S)NC3=O)ccn2)cc1	618014151	MVKFWARUAHGZII-QAPCUYQASA-N	403.464	0.695	30	1	HCEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95664338	IDXMZBVXTZPHLV-TXTKFYIRSA-N	405.454	0.625	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1C(=O)[C@@]3(O)[C@H]2O	2356522037	UUKHUGIBACRBTD-VLJDANCWSA-N	418.486	0.932	30	1	HCEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCC[C@](C)(CO)[C@H]1[C@@H](O)[C@@]3(O)OC2	2356531576	DUFZUOBYDABFEL-MGIXUKTJSA-N	406.475	0.948	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cccc(O)c1O	59773269	FCARTXFTNXJKAO-HPDMVBMPSA-N	418.398	0.173	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@H]23)cc1	95795004	DUFLBGPFMCCCEO-KCZVDYSFSA-N	405.454	0.891	30	1	HCEF	
CC1=C2C[C@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C[C@H](C)[C@H]2CC1=O	142632488	HOARPRMBZILKNQ-CXIQGHRPSA-N	412.479	0.102	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](C)(O)CO3)C1=O	219490581	SVRDTKYZAJCUIQ-PMACEKPBSA-N	413.455	0.454	30	1	HCEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H]3O[C@H]3/C=C(/C(=O)OC)[C@H](O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238778123	ZFFQDPLDTMMAKO-OKMWOJJESA-N	420.414	0.361	30	1	HCEF	
C/C(=N/O)c1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1	1857554694	JCRYBFVKSMFJNO-NKVSQWTQSA-N	402.436	0.889	30	1	HCEF	
CO[C@]12C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]1[C@@H](O)C(=O)C(C(N)=O)=C2O	2356341457	PQMUWTYDIKEEMT-SBMQXCLUSA-N	413.382	0.541	30	1	HCEF	
C=C1[C@H]2C[C@]3(C(=C[C@@H]2O)[C@@]24CO[C@]3(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]4OC(C)=O)[C@@H]1O	72108124	FVWUMQGTOQVUIL-PYFPKMBKSA-N	406.475	0.658	30	1	HCEF	
CC(C)C[C@@H](C(=O)NCC#N)n1cnc2c(NCCN3CCOCC3)ncnc21	82062016	PKVJLXURWQROHY-HNNXBMFYSA-N	400.487	0.797	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2ccc(F)cc2)C1	42964747	OKNSJSODUBPPAD-LSDHHAIUSA-N	423.449	0.267	30	1	HCEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CO)O3)no1	219463696	QJCRHKLPALMUHC-SZNDQCEHSA-N	408.414	0.958	30	1	HCEF	
CCO[C@@H]1C[C@@]2(O)[C@H]([C@H](OCC)O1)[C@@]1(CO)O[C@H]1[C@H]2OC(=O)c1ccc(O)cc1	2356391952	JFTBABVMZDWMMW-IZOULEEASA-N	410.419	0.554	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)[C@H](O)C[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356726317	UXCMMWBPZGSBIK-FJGFFQHUSA-N	422.430	0.777	30	1	HCEF	
CC(=O)C=C1CC(=O)N(C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)c2ccccc2N1	1857589426	MIZZGTSWIFTTBB-HKUYMTLNSA-N	418.446	0.906	30	1	HCEF	
COc1cc(C=CC(=O)c2ccccn2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356726382	YZJZNRCBNBKMAS-VIYGXFRKSA-N	417.414	0.165	30	1	HCEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@](C)(O)C(=O)NO	13910035	SRVJEHMEZKLIMK-FTRWYGJKSA-N	409.483	0.387	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(=C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34171146	QSICJOYMTYAQST-FODMJVDISA-N	410.463	0.036	30	1	HCEF	
CCCCNCC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	42890072	OZBSMADPDOBZJZ-HMXCVIKNSA-N	402.447	0.705	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(\C)CC[C@@H]12	116460758	OEDNDLHBXUIYOG-VXBUZGHMSA-N	410.463	0.347	30	1	HCEF	biogenic
C=C[C@](C)(CCC(=O)C(C)=CC(C)=CC(C)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356855746	RSXJFVWQYWKGEP-JRBOJVLQSA-N	412.479	0.579	30	1	HCEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700789	UGXKLSUPAKEXSI-RCJHGTSTSA-N	410.536	0.749	30	1	HCEF	
CC(C)C[C@H](C(=O)NCC#N)n1cnc2c(NCCN3CCOCC3)ncnc21	82062017	PKVJLXURWQROHY-OAHLLOKOSA-N	400.487	0.797	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](CO)O[C@@H](C=O)n1cnc3c(N)ncnc31)O2	587389381	HYCKTOSFHCAHON-KFWWJZLASA-N	412.406	0.408	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(C)[C@H]21	146818033	KOPXWIMKXSMOBB-DEPSYMKBSA-N	410.463	0.036	30	1	HCEF	
C=C1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460766	INJZVJKIFPZAKG-OGIOEGQQSA-N	412.479	0.116	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@](C)(O)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356710183	QWBLTCODGSIAOX-QRKUABHPSA-N	410.419	0.243	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356726321	UXCMMWBPZGSBIK-KUXSGZGJSA-N	422.430	0.777	30	1	HCEF	
C=C(CC/C=C(/C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	238754978	YICCDWNSZGHVRH-CTLKIFILSA-N	416.467	0.610	30	1	HCEF	
NS(=O)(=O)NCCSc1nonc1C(=NO)N[C@H]1Cc2ccc(F)cc21	1857581061	CPQMBQRMRWSZRB-JTQLQIEISA-N	402.433	0.117	30	1	HCEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN=C(N)N	26741239	FXYPWMNXPTVWOE-QFIPXVFZSA-N	419.441	0.853	30	1	HCEF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@@H](O)[C@@H]1O	29408699	DJOLZUMDTLSSJV-ZFCANOHDSA-N	412.450	0.016	30	1	HCEF	
CCCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	43705942	CKHDGVXSRMQISO-QWHCGFSZSA-N	405.517	0.568	30	1	HCEF	
CC(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	2356519794	PIMHJPFWJXRTGP-MHJYACQXSA-N	410.463	0.372	30	1	HCEF	
C=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	2356539726	YDIRUWPHCUMVPJ-QGHKGIMMSA-N	400.512	0.715	30	1	HCEF	
CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ncccc2c1)[C@H](O)C(=O)NO)C(N)=O	26846716	CSRFTKVNOYYJEY-VNQPRFMTSA-N	402.451	0.276	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1	95797805	ZIMAPJFGDORBSC-RZUBCFFCSA-N	405.454	0.891	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@H]23)cc1	95877124	YEHATWKIPRQBPF-VAMGGRTRSA-N	406.548	0.993	30	1	HCEF	
C=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	2356539724	YDIRUWPHCUMVPJ-HLOVIWRVSA-N	400.512	0.715	30	1	HCEF	
CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)C[C@H]2C(=O)NO)cc1	28339937	VMMAOHBHWSKMLW-KRWDZBQOSA-N	409.464	0.206	30	1	HCEF	
CC(C=C[C@H]1C(C)(C)[C@@H](O)CC[C@@]1(C)O)=C[C@H](O)[C@]12O[C@@H]1[C@@H](O)C(CO)=C[C@@H]2O	2356723674	QNKOHRFNLSYLSF-OVPZBUQLSA-N	410.507	0.190	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](CO)O[C@@H](C=O)n1cnc3c(N)ncnc31)O2	587389375	HYCKTOSFHCAHON-ILXRZTDVSA-N	412.406	0.408	30	1	HCEF	
Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	29128551	AWHVAGITKZICGX-MRXNPFEDSA-N	411.491	0.935	30	1	HCEF	
CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C=O)CCCN=C(N)N	29307916	NNDNCQMSFNKZNC-SJORKVTESA-N	405.499	0.717	30	1	HCEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1SC(=NCc1ccco1)N2Cc1ccccn1	2356319408	DSUGMLPXGHQAKK-BPKGMFCQSA-N	402.476	0.744	30	1	HCEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356622025	ZBTCJWXANPBAGE-JIIIARJNSA-N	400.512	0.571	30	1	HCEF	
O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21	139371518	GVRZCIYFKOQSQL-QRCRHULNSA-N	416.382	0.187	30	1	HCEF	
CO[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1	26953753	MNRGKDPLVYDHCV-ULQDDVLXSA-N	403.483	0.102	30	1	HCEF	
CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95726062	YIDCJSIMEGPZQS-JTDSTZFVSA-N	409.552	0.588	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CC=C[C@]1(C)O[C@H]21	2356415538	OBZPFZZIYVYHLF-BOYRHKHPSA-N	420.414	0.361	30	1	HCEF	
CN1C(=O)C(C(=O)[C@]2(C)[C@H](/C=C/CO)C=C[C@@H]3C[C@H](CO)CC[C@H]32)=C(O)[C@@H]1CO	103234098	WDOJQPRSZFSILE-CKFMCRPNSA-N	405.491	0.966	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586940141	KSUSMLSKRSGNAR-UHFFFAOYSA-N	419.426	0.773	30	1	HCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3cc(OC)c(OC)cc32)[C@H]1O	2356295324	GOAPCCYFVCEGPY-DZVNLGKHSA-N	404.423	0.564	30	1	HCEF	
O=C(C=Cc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	2356458810	SYDNPHFWTKACIZ-VIYGXFRKSA-N	402.399	0.467	30	1	HCEF	
CC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	27642629	BIQPSTSCCIEMEI-HXZSLLSJSA-N	424.446	0.667	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)C4CCOCC4)CC(=O)N3[C@H]2CO)cc1	95866295	JBQIZOWLONRIIW-RZUBCFFCSA-N	412.486	0.609	30	1	HCEF	
O=CC[C@H]1S[C@@H](COC(=O)[C@@H]2CCCN2)[C@@H](COC(=O)[C@@H]2CCCN2)S1	96903828	KINPOBCEFVHLNT-LXFSFDBISA-N	402.538	0.709	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)[C@H]1CO	238755445	RJQWYRKVZUIBQG-FLLVERAHSA-N	400.512	0.573	30	1	HCEF	
N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccccc3C#N)C[C@@]2(O)CO)cc1F	1857555526	NMMLXSMBLJSNCM-RBUKOAKNSA-N	417.418	0.744	30	1	HCEF	
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]([C@@H]1O[C@H]12)[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC(C)=O	2356476456	IYEWNYOCXKRRNL-ZIEXAEBMSA-N	406.475	0.755	30	1	HCEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@](O)(CC1=O)C(C)(C)[C@@H]2[C@H](O)C3=O	2356637242	MHJJRVNIAAVNGK-XVHPJBRGSA-N	420.458	0.270	30	1	HCEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	963209020	VJUACNMKHOZHPM-MMXRJIGESA-N	412.442	0.164	30	1	HCEF	
CCCCCC#Cc1nc(N)c2ncn([C@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1	49020652	CXZRALAESZDRAF-YGTYGHESSA-N	402.455	0.096	30	1	HCEF	
C=C1C[C@]23C[C@@H]4CN5C[C@]6(C)C[C@H](OC(C)=O)C[C@]7([C@@H]46)[C@@H]2[C@H](O)[C@@H]1[C@@H](O)[C@@]3(O)[C@H]57	100499771	MKBDARIDQJIABU-FOXZOLEHSA-N	401.503	0.697	30	1	HCEF	
C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O	1857619406	BPBUTXFYLYIQTO-LJQANCHMSA-N	412.427	0.856	30	1	HCEF	
COC(=O)CC=C[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]1O)OC	1857623056	JOOFLNOPMODRHL-SVLZLRHUSA-N	417.455	0.357	30	1	HCEF	
N[C@@H](CN1C=CC(=O)[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)C(=O)O	587581058	FWXGDGQTEHRVEW-KPFBPEDLSA-N	410.382	0.903	30	1	HCEF	
CCOC1=C/C(=C/c2c(N)n3nc(S(=O)(=O)CC)sc3nc2=O)C=CC1=O	15953286	KKAUXICVRUIAFH-VQHVLOKHSA-N	408.461	0.970	30	3	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc21	13481344	GVRZCIYFKOQSQL-HVMXAYMBSA-N	416.382	0.187	30	1	HCEF	in-man
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	257398496	CPXNGRILBNEVQL-IMFBFSOBSA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@H]1CC[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)[C@H]21	2356392641	KOPXWIMKXSMOBB-UZZQVRAISA-N	410.463	0.036	30	1	HCEF	
C=C(CC/C=C(\C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	34370166	YICCDWNSZGHVRH-BULRUFHISA-N	416.467	0.610	30	1	HCEF	
CC(=O)OCC=C1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356348020	VSDQPXFTDJVJID-PJUBBZNESA-N	423.462	0.553	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@H](O)C(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356442671	LXKUVYQBYVNGFE-IRIQXGSBSA-N	418.442	0.989	30	1	HCEF	
O=C1C2=C3[C@@H]4c5c(c[nH]c51)CCN4[C@H]1[C@@H](O)C(Br)=C[C@@]3(CCN2)[C@H]1O	2356839583	LVYRVAKOKNVODC-FTAMUGHTSA-N	404.264	0.740	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(O)[C@H]21	95912399	SHMIACWPFUUDBG-OICLODOSSA-N	408.447	0.902	30	1	HCEF	biogenic,in-vitro
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356860387	UESHIJVPTCIOBZ-JPSHYPLSSA-N	418.538	0.819	30	1	HCEF	
CC1=C(Nc2ccc(O)cc2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H](N)[C@@H]3O	26146322	ZOVUTJAXDZUMMQ-XIKOKIGWSA-N	412.402	0.928	30	1	HCEF	
COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	169355390	JOOFLNOPMODRHL-COHHHIIYSA-N	417.455	0.357	30	1	HCEF	
CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)C[C@@H]2C(=O)NO)cc1	28339931	VMMAOHBHWSKMLW-QGZVFWFLSA-N	409.464	0.206	30	1	HCEF	
CC1=C/C(=C2/C=C(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)NN2)C(=O)C(C)=C1	100611908	JHLDIMDVBDIMLI-WUKNDPDISA-N	414.487	0.714	30	3	HCEF	
COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95797813	ZIMAPJFGDORBSC-JAXLGGSGSA-N	405.454	0.891	30	1	HCEF	
COc1ccc(-c2cn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(=O)o2)c(F)c1	1857545363	ARJXRYFNKZIMJA-INIZCTEOSA-N	402.400	0.955	30	1	HCEF	
Nc1ncnc2c1nc(NN=Cc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2356734101	QXZWHITXPDXLPY-QOFRNUMZSA-N	419.829	0.119	30	1	HCEF	
C=C1C(=O)O[C@H]2C=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)CC[C@H]12	2356778788	DMRCRRQHOSAUMP-MWJSLXBESA-N	410.463	0.346	30	1	HCEF	
CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21	43587313	APHMYBFHRYMEFE-MJRMRKOOSA-N	409.443	0.225	30	1	HCEF	
CN(Cc1nc2cccc(S(N)(=O)=O)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929738	ZVJYORCCJZXEHT-UHFFFAOYSA-N	405.461	0.903	30	1	HCEF	
Nc1nc(N/N=C/CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405473	PURLHHVKEXTHKJ-GYTCPYCISA-N	405.459	0.388	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95700305	GRGKGKAZGUFMOE-DRMAHVMPSA-N	417.506	0.902	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21	28525067	WNVCLPFFIHZHDN-SJXMTSEBSA-N	400.431	0.965	30	1	HCEF	
C=C[C@](C)(O)CC/C=C(C)/C=C/[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	653715473	RJDNUDBXUAJAGE-WRJWLRLJSA-N	416.511	0.162	30	1	HCEF	
CC(=N)NOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12	1857591294	PBLCUZVRSCUSCO-RHSMWYFYSA-N	404.448	0.784	30	1	HCEF	
CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1	12405405	QPSWCSVLRYCTOZ-KSVNGYGVSA-N	416.482	0.486	30	1	HCEF	
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O	13652260	QSAQNSJARHVGPL-VOJRGRSSSA-N	404.467	0.251	30	1	HCEF	
COCCn1cc(-c2nn([C@H]3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1	1857651540	MHEOEIBMITWKMP-AWEZNQCLSA-N	409.454	0.996	30	1	HCEF	
COC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O	33331175	ZNGMSKAAMPYHMD-FLIBITNWSA-N	413.459	0.951	30	1	HCEF	
CC(=O)OCC=C1C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356348019	VSDQPXFTDJVJID-KPFBPEDLSA-N	423.462	0.553	30	1	HCEF	
C=C[C@](C)(O)CC=C[C@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356497638	UBWUZHMCADSLDT-WUMWUFLWSA-N	416.511	0.403	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@@]23C[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@](C)(O)C3	2356564740	ASDPUXKPNOGLSZ-RCLSCUELSA-N	410.507	0.756	30	1	HCEF	
CC(C=C[C@H]1C(C)(C)[C@@H](O)CC[C@@]1(C)O)=C[C@H](O)[C@]12O[C@@H]1[C@H](O)C(CO)=C[C@@H]2O	2356723672	QNKOHRFNLSYLSF-AUNCCHPCSA-N	410.507	0.190	30	1	HCEF	
C=C1C[C@]23[C@H](O)C(=O)[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)C[C@]46[C@@H]([C@H]2C(=O)[C@H]1C[C@]36O)N(C)C5	255265095	SMIWNSYCEVKSCV-MJBPLDDDSA-N	415.486	0.475	30	1	HCEF	
C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccccc3)nn2)CCS1(=O)=O	96019591	UVYAQTWXVVIFRE-GOSISDBHSA-N	419.507	0.501	30	3	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95714468	FHGUGJSHYZRSAF-YGTYGHESSA-N	403.479	0.512	30	1	HCEF	
COC(=O)CN[P@@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccccc1	102127699	MHUBFSIAIOZYJX-DUNVMPOJSA-N	418.339	0.978	30	1	HCEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@]1(O)CO[C@@](CO)(OC)C[C@@H]21	2356662611	YNIAATPACSDVQQ-XXSQGEIISA-N	408.447	0.572	30	1	HCEF	
CC(C=C[C@H]1C(C)(C)[C@@H](O)CC[C@@]1(C)O)=C[C@H](O)[C@]12O[C@@H]1[C@H](O)C(CO)=C[C@H]2O	2356723675	QNKOHRFNLSYLSF-PIJSTMEDSA-N	410.507	0.190	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)[C@H](O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	27652152	WSHDHEUVOIAJPW-ZMBWZUHGSA-N	408.447	0.652	30	1	HCEF	
COc1ccc(-c2c(C#N)c(N)n([C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	17260915	MSADRBPTGSPSRW-DNMXQMFDSA-N	414.443	0.830	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)[C@@H](O)[C@@H]4C(C)(C)[C@@H]5OC[C@]4(C(=O)/C5=C/OC)[C@@H]2CC[C@@H]1[C@H]3O	103292728	HFYXYEXGOXDWFF-BXKPZUFUSA-N	402.443	0.583	30	1	HCEF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1=O	169337331	SPJCKDUCZYZFKR-BXUZGUMPSA-N	410.429	0.119	30	1	HCEF	
C=CCn1c(Cc2csc(NC(=O)[C@H]3CN(C)C(=O)NC3=O)n2)n[nH]c1=S	206311187	UYYJAHGLBOOHEU-SECBINFHSA-N	407.481	0.910	30	1	HCEF	
C/C(=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2C	238767128	LZALOOWTGZEYLC-BOHSANLESA-N	412.479	0.019	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)[C@H](O)[C@@H]4C(C)(C)CCC[C@]4(C=O)[C@@H]2[C@H](OC(C)=O)C[C@H]1[C@H]3O	2356445452	BYGVYMRAJQMABP-NHGRCLBPSA-N	404.459	0.996	30	1	HCEF	
CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCN)cc2)[C@H]1C(=O)NO	16051763	AANXPIMDONQTQF-HNNXBMFYSA-N	413.521	0.418	30	1	HCEF	in-vivo
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714479	FHGUGJSHYZRSAF-QZNHQWIBSA-N	403.479	0.512	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(C)=O)O2	95725806	BBBPVCDYJBVAHN-SPYBWZPUSA-N	403.479	0.778	30	1	HCEF	
COc1ccc(OC)c(-n2c(O)c(/C=N/CCN3CCNCC3)c(=O)[nH]c2=S)c1	169691882	NUHABOGDGQTWPD-CIAFOILYSA-N	419.507	0.942	30	1	HCEF	
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]([C@@H]1O[C@H]12)[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC(C)=O	2356476454	IYEWNYOCXKRRNL-FWRVWDGBSA-N	406.475	0.755	30	1	HCEF	
CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1	12405404	CXZRALAESZDRAF-QCUYGVNKSA-N	402.455	0.096	30	1	HCEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	963209025	VJUACNMKHOZHPM-YHZBMZHBSA-N	412.442	0.164	30	1	HCEF	
N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CCN1CCOCC1	1857545233	WDCSJGAJZYETNP-UHFFFAOYSA-N	404.452	0.052	30	1	HCEF	
CC(C)C(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H]2N[N])[C@H](O)[C@H]2O[C@@]12C	2356861373	UIFCEILKFFBUQB-SYWSCZAWSA-N	424.409	0.420	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95700297	GRGKGKAZGUFMOE-PASDCYSWSA-N	417.506	0.902	30	1	HCEF	
CC(C)(C)[C@H](NC(=O)[C@@H](C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O	26937331	XJXBTXINGWHTHD-OSMBCOQSSA-N	405.495	0.680	30	1	HCEF	
CC(C)C(=O)N(C)[C@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1	45261616	OKGOBXODUWTHAJ-RDGPPVDQSA-N	416.522	0.969	30	1	HCEF	
COc1ccnc(C)c1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	73240741	VNYMSCKESVEZKS-NMFKLSHFSA-N	419.869	0.339	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C[C@H](C)[C@@H]2CC1=O	2356520289	HOARPRMBZILKNQ-MVMBTVIKSA-N	412.479	0.102	30	1	HCEF	
COc1cc2c(c(O)c1CSC[C@@H](NC(C)=O)C(=O)O)C(=O)C(CO)=CC2=O	15215945	XMGJRXDFMZYRQG-GFCCVEGCSA-N	409.416	0.521	30	1	HCEF	biogenic
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1	95867137	RPFGCVKQQLZDTH-QZNHQXDQSA-N	418.497	0.806	30	1	HCEF	
C=C(C)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H](OC(C)=O)C(=C)C	238743258	ZJRJGAUGFAKVDQ-BDBHOTGSSA-N	416.467	0.464	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC4CCC4)C3=O)N1C[C@H]1N[C@@H]12	100800241	OLKBKRFTPKEWSU-SMCRDINYSA-N	403.435	0.207	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356530354	AXCIWKFMHXCHTN-IPRXYMAGSA-N	412.479	0.729	30	1	HCEF	
C=C(C)[C@@H]1CC(=O)[C@](O)(C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@H]12)C(=O)O[C@@H]4C[C@]3(C)O	2356565398	BKBIMJQYLLQPSV-MVNRQGPNSA-N	404.415	0.110	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3O[C@@H]3C=C(OC(C)=O)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	2356623042	REFNWDWVWISQNC-XMRXAFKDSA-N	420.414	0.709	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@H]1[C@H]2O)[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3O	254077829	NQZSVTDLNDFMMM-WHNLMDLNSA-N	406.475	0.946	30	1	HCEF	
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	26987278	SCOIMIZQNDXTMD-QLBFMMANSA-N	414.445	0.793	30	1	HCEF	
CNC[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95726060	YIDCJSIMEGPZQS-BXWFABGCSA-N	409.552	0.588	30	1	HCEF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO	253637197	SCOIMIZQNDXTMD-WDPWDVQJSA-N	414.445	0.793	30	1	HCEF	
Cc1cc(C)cc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN(C)C)[C@H]3S2)c1	2356872637	ZANLETHXXBFMTM-DUQPFJRNSA-N	406.552	0.784	30	1	HCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	27555627	QGTZYWHKSXJWLY-HKSGQNHWSA-N	412.479	0.533	30	1	HCEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C=C[C@]2(C)O	238769318	PVWFUOBUMUCKGB-FDFRDDJLSA-N	418.442	0.991	30	1	HCEF	
CCOc1ccc(Oc2cc(CNC(=O)[C@H]3NN[C@H](S)NC3=O)ccn2)cc1	618014144	MVKFWARUAHGZII-CRAIPNDOSA-N	403.464	0.695	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356613215	DCKQBSRRWHRWQR-ZWBYIJARSA-N	400.512	0.573	30	1	HCEF	
COC1=CC2(C=C(OC)C1=O)[C@@H]([C@@H](O)CO)O[C@@H](c1ccc(O)c(OC)c1)[C@H]2CO	2356644669	PKAFILSFKQEGRU-QTRFMYMGSA-N	422.430	0.432	30	1	HCEF	
NC(N)=NCCCCCC(=O)NCC1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1	13580423	MAVVYCOQRLSUNR-IBGZPJMESA-N	416.570	0.745	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3[C@H]2CO)cc1	95795099	DUFLBGPFMCCCEO-URVUXULASA-N	405.454	0.891	30	1	HCEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(C)nc3O)NC(=O)NC1=O)C2	96173698	NTDXUGWDNZPVGF-HXUWFJFHSA-N	407.386	0.085	30	1	HCEF	
CS(=O)(=O)OC[C@H]1CN(S(C)(=O)=O)c2cc(O)c(Br)cc21	27419032	YXRVYKBTSXCUCA-SSDOTTSWSA-N	400.272	0.994	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@@H](OC(C)=O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@H]2O	32296439	WASCTSNYBVCLTC-FTBLTNGBSA-N	422.474	0.265	30	1	HCEF	biogenic,in-vitro
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@@H]1O)[C@@H]2O	95912747	BSANMXUGYAXKKD-RNJVMHTRSA-N	408.491	0.738	30	1	HCEF	biogenic,in-vitro
Cn1nc(C(=O)O)c(I)c1-c1nc2nc(C#N)c(C#N)[nH]c-2n1	587180314	GNEIZAWHOUOCJF-UHFFFAOYSA-N	420.130	0.751	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C(=O)C[C@H]2[C@@]1(C)C(=O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	2356400850	LSTQPBTWSCXTSE-ZMSKEUMBSA-N	404.459	0.996	30	1	HCEF	
Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3932649	CFRIPBAEDXQEHL-KFFALWPESA-N	419.829	0.119	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2ccccc2)C1	42964905	KPWRTBSNLKLATE-LSDHHAIUSA-N	405.459	0.128	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	59772569	MZVNOJAOJRNZHT-YVEHXMPOSA-N	418.398	0.214	30	1	HCEF	
CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C	142481003	GYXICOZOUBFEBB-UHFFFAOYSA-N	417.473	0.250	30	1	HCEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C4=C1NCCCN4CCP(=O)(O)O)[C@@H](C2)C3=O	587449629	QDEBRRJVYLNTSZ-HXPMCKFVSA-N	420.358	0.449	30	1	HCEF	
C=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12	34661266	IGLQJWTUCUZHTP-BVFXZANDSA-N	410.463	0.180	30	1	HCEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O	95708264	YCYACOZPZQWYBB-FUHIMQAGSA-N	423.579	0.930	30	1	HCEF	
C=C[C@@](C)(O)C[C@@H](C=C(C)CC=CC(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356377631	HARVFBHVMLFMBX-DXMKKMRSSA-N	416.511	0.162	30	1	HCEF	
C=C(C(=O)O)[C@H]1C=C2[C@@H](C)CCC[C@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356688371	XYLGTYVCSSAKTM-KQVHCISISA-N	412.479	0.585	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21	13557716	WCLPXKIYRNURPD-KFGODFMUSA-N	420.558	0.093	30	1	HCEF	
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cnccn3)cc2)[C@H]1C(=O)NO	28393092	GVLVYQFIEXXQOS-FUHWJXTLSA-N	422.463	0.465	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710009	ZPAFILCYYPLBNU-CLCXKQKWSA-N	417.506	0.902	30	1	HCEF	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O	27077531	NESSALHLFUWYOZ-RCCFBDPRSA-N	400.380	0.449	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1O	85928372	MZVNOJAOJRNZHT-RNCGAMSQSA-N	418.398	0.214	30	1	HCEF	
C[C@]12C[C@@H](O)[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	255261267	QOACIQGUSJYCHL-VWWBINMKSA-N	420.502	0.869	30	1	HCEF	
C[C@@H]1C[C@@H]2[C@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	95618806	RVBSTEHLLHXILB-JOAAJAMXSA-N	408.466	0.867	30	1	HCEF	world
CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95726061	YIDCJSIMEGPZQS-GPMSIDNRSA-N	409.552	0.588	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O	101460925	UDOQTYDWKGQXFY-XHXFTIAQSA-N	406.475	0.948	30	1	HCEF	
COC[C@@H]1OC(=O)C(=CN)C2=C(O)C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@H]34)[C@@]21C	2356325875	QZTDTRQGOXTSEP-BCNUDGMGSA-N	403.431	0.849	30	1	HCEF	
CC(C)(C)OC(=O)NCCNC(=NCC(=O)O)NCCNC(=O)OC(C)(C)C	28246198	XGZRZOXHKUUIAV-UHFFFAOYSA-N	403.480	0.656	30	1	HCEF	
Nc1nc(N/N=C/CCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49017217	RIHYZGLJXJGSKE-BFMDPWJUSA-N	419.486	0.778	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1	95877130	YEHATWKIPRQBPF-UFYCRDLUSA-N	406.548	0.993	30	1	HCEF	
CC(=O)N[C@H](C(=O)N[C@@H](C)CCc1ccccc1)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N	33818934	XTNBFMDOJBRXKJ-FLXRQSBHSA-N	417.510	0.381	30	1	HCEF	
CN(C)CC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95663841	KFJWWFDUKTYHIL-ZFGGDYGUSA-N	418.497	0.541	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@H](O)c2sc(C(N)=O)nc2-3)C1=O	219492098	OBTYAPJINMCRIK-BUXKBTBVSA-N	417.418	0.419	30	1	HCEF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@H](O)[C@@H]2O	2356403274	DQJCNOUNYPRLKJ-ZALSBGIRSA-N	411.495	0.479	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@]3(O)OC2	2356754258	QEEKWUGVLLUBQB-MZJXEJMVSA-N	406.475	0.946	30	1	HCEF	
N=C(N)NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCc1ccsc1	26820847	PHYKZCBUNVYJNH-CABCVRRESA-N	421.523	0.188	30	1	HCEF	
COc1cc(C=C2CC[C@@H](C)CC2=O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356488509	PDEJDFLOPYFFSW-COUHLKTHSA-N	408.447	0.646	30	1	HCEF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F	16958141	SAMABCWQYTYQMG-AEJSXWLSSA-N	418.274	0.273	30	1	HCEF	
Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49019625	CFRIPBAEDXQEHL-KTWPFGDYSA-N	419.829	0.119	30	1	HCEF	
CN1C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@@H](NCCN2CCOCC2)N(C)C1=O	100930469	BTKFDERAWLWISS-HKVOBHHDSA-N	400.479	0.657	30	1	HCEF	
CC(C)CO/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	8585614	DRVTZGRVLXWICM-YDMWJDOKSA-N	408.495	0.947	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H]1CCCN1C(=O)C(=O)CCC1CCCCC1	40690545	RMAGJLSQVUAQJP-DLBZAZTESA-N	421.542	0.854	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](C#N)CO3)C1=O	219415989	FWDDNQBVVRUNNW-YUNKPMOVSA-N	408.439	0.853	30	1	HCEF	
Nc1nc(N/N=C/c2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405490	BTHGHNBTEPTUHZ-KFFALWPESA-N	419.829	0.119	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C2=C1NCCCN2CCP(=O)(O)O	587406423	CEYHPGJTOLBBTK-GOSISDBHSA-N	407.363	0.549	30	1	HCEF	
Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](O)C(=O)NO)cc1	27089285	HBFZTZFQAVERTR-RBUKOAKNSA-N	413.474	0.638	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2	101130493	XQPBZGQNCZAVQT-DOBWZTAESA-N	406.475	0.948	30	1	HCEF	
C[S@+](CCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28259768	HPNIIPUDVRUPLN-NDLOHHFDSA-N	418.499	0.450	30	1	HCEF	
NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=NCc1ccco1)N2Cc1ccccn1	2356319407	DSUGMLPXGHQAKK-ALYAQQCSSA-N	402.476	0.744	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	169298584	SYDNPHFWTKACIZ-NRCGNIPMSA-N	402.399	0.467	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](CO)O[C@H](C=O)n1cnc3c(N)ncnc31)O2	587389384	HYCKTOSFHCAHON-RBSFLKMASA-N	412.406	0.408	30	1	HCEF	
N#Cc1ccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@H](O)[C@H]2O)cc1	2356286753	PDDNYMBINFBOKQ-FMWKFLBASA-N	408.458	0.798	30	1	HCEF	
C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)/C(=C/C)CO)C[C@]2(C)[C@H]([C@H](C=O)CC[C@H]2O)[C@H]1O	38967979	SJDLIJHKRINTTQ-YGFNRWEOSA-N	410.463	0.539	30	1	HCEF	
CCCCCCCCCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49771947	VAZUKUKQSVLTGE-YGTYGHESSA-N	406.487	0.895	30	1	HCEF	
N[C@H](C[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@@H]1N4)CCN32)C(=O)O	2356306393	LYBFSRYCUILYAC-ZWUKMCNNSA-N	424.482	0.468	30	1	HCEF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO	13776858	JHRIMEDFWCLALJ-PVAVHDDUSA-N	404.467	0.470	30	1	HCEF	
COC(=O)[C@@H]1[C@H]2C[C@@](N)(NC[C@]23O[C@@H]3C)[C@]23Nc4ccccc4[C@@]12C[C@H](OC)O3	2356411676	WJRBYSWHYNEIRP-QVOWVCMASA-N	401.463	0.664	30	1	HCEF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	95618805	RVBSTEHLLHXILB-AABXSYAOSA-N	408.466	0.867	30	1	HCEF	world
CC(=O)OCC1=C(CCC#N)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@@H]2[S@](=O)C1	102915456	KXQOUFACXSICMS-KHKBPRLJSA-N	421.500	0.827	30	1	HCEF	
O=C(/C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1O	238753886	HKSOEGFPZGFKTM-YIOGKOMMSA-N	402.399	0.467	30	1	HCEF	
C[C@@H]1[C@@H]2OC3=C(C(=O)O[C@H]3CSCCO)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O	39106831	FPDCZDHJCUWQEG-VQYBEXARSA-N	412.504	0.798	30	1	HCEF	
O=C(C=Cc1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	2356458808	SYDNPHFWTKACIZ-TXVWBRJLSA-N	402.399	0.467	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@H]2O	2356522034	UUKHUGIBACRBTD-PRDUBZBHSA-N	418.486	0.932	30	1	HCEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(CCC(=O)O)n2)cc1	38151268	MFNDCZNQVBAUOS-UHFFFAOYSA-N	402.432	0.886	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2	40412360	JMCGQPHJXFUMBU-AUWZKFDASA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
COC(=O)C[C@H]1[C@@H](C)C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3C(=O)OC[C@@]123	238769895	ZJNSIEYWGJEPNH-LUFZCZFWSA-N	406.431	0.803	30	1	HCEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C	95700790	UGXKLSUPAKEXSI-MKSNKDDYSA-N	410.536	0.749	30	1	HCEF	
C=C(C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	2356331630	LYYVFRHZNWNCHV-DRMQKLFISA-N	410.463	0.372	30	1	HCEF	
CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O	64446875	HYWLQZFRYRANHO-XUYIYWCOSA-N	418.313	0.465	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2O[C@H]2C[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12	238785366	KERPMFPZLLMCDU-DKCJOIQWSA-N	420.414	0.507	30	1	HCEF	
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC#N)n2)[C@@H]1O	27207993	PEOGBWMDMFPCFS-MOPGFXCFSA-N	411.418	0.577	30	1	HCEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C(N)=O)NC(=O)NC1=O)C2	64573641	NWWNIDJIHDZVFT-JOCHJYFZSA-N	418.409	0.380	30	1	HCEF	
CC1(C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)[C@H](OS(C)(=O)=O)[C@H]2O1	3954198	QRELBCVFRNDZJZ-CCQAIOMUSA-N	419.847	0.456	30	1	HCEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(N)=O)c3)NC(=O)NC1=O)C2	64560773	WVNBFDNHAXDOOB-JOCHJYFZSA-N	418.409	0.380	30	1	HCEF	
NCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	72106421	ZDABRJXZPYNMFX-LBPRGKRZSA-N	404.558	0.294	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)c1cccc(O)c1O	238742193	FCARTXFTNXJKAO-ZJNYAJGSSA-N	418.398	0.173	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C[C@H](C)[C@H]2CC1=O	2356520288	HOARPRMBZILKNQ-GWJKDXTRSA-N	412.479	0.102	30	1	HCEF	
CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@@H]23)cc1	95875573	ANSRUPVIDFXLMK-FIXSFTCYSA-N	412.578	0.912	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2	95919402	NSIVIFJDMCLDNJ-OLYBKYQSSA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccncc3)cc2)CC1)C(=O)NO	66079898	RECZGUILBPOLER-OXQOHEQNSA-N	423.473	0.568	30	1	HCEF	
CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1cccc(S(N)(=O)=O)c1	1857635163	OQPQFDKSUXFQMD-ZVBGSRNCSA-N	402.440	0.334	30	1	HCEF	
C=C1C[C@@]23C[C@@H](OC(C)=O)[C@@]4(O)[C@@H]([C@@H](O)[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CC[C@@H]1[C@H]3O	1857647512	XZOIWTNRTFLJMG-ZVFMIPKOSA-N	410.507	0.515	30	1	HCEF	
CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2c(c1)CCCC2)[C@H](O)C(=O)NO)C(C)(C)C	26936761	GDLYGJDILGTRFL-FGTMMUONSA-N	419.522	0.867	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]3OC(=O)O[C@]3(CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	34892352	XNSQXEYGZOWTDK-SGRBUWKTSA-N	406.387	0.407	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	95795100	DUFLBGPFMCCCEO-TUNNFDKTSA-N	405.454	0.891	30	1	HCEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	963209024	VJUACNMKHOZHPM-MOFJNDHNSA-N	412.442	0.164	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)CC[C@H]12	2356778787	DMRCRRQHOSAUMP-KCDLPJJWSA-N	410.463	0.346	30	1	HCEF	
CCCNC(=O)CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC	3813617	JNFMXXAZBVSNRC-SJORKVTESA-N	420.510	0.668	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](C)[C@H]2O	2356537540	WCNVDQPMAWLKJN-KCZBPLIOSA-N	410.463	0.981	30	1	HCEF	
C=C[C@](C)(O)CCC=C(C)CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356633101	PFJDJYAPRBPXLV-WFUFIVQISA-N	418.527	0.386	30	1	HCEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700785	UGXKLSUPAKEXSI-OAFZBRQQSA-N	410.536	0.749	30	1	HCEF	
O=C(C=Cc1ccc(O)c(C[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)c1O)c1ccc(O)cc1	2356560248	QRXMETOOCJOASL-BWUHRYBWSA-N	418.398	0.042	30	1	HCEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)[C@H](CC(=O)NO)CC(C)C	26388375	DJHMSJLOZQFJKZ-HOTGVXAUSA-N	415.512	0.582	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccccc2)C1	29125291	KPWRTBSNLKLATE-GJZGRUSLSA-N	405.459	0.128	30	1	HCEF	
Cc1cccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c1	42965688	VZPSEYRLEHWXJI-JKSUJKDBSA-N	419.486	0.437	30	1	HCEF	
NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O	49089544	YUIJDCHSZUDEQZ-HOTGVXAUSA-N	405.524	0.224	30	1	HCEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H]3O[C@H]3/C=C(\C(=O)OC)[C@@H](O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	195524706	ZFFQDPLDTMMAKO-NLYGTTLSSA-N	420.414	0.361	30	1	HCEF	
COC(=O)[C@H](C)[C@@H]1CC(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3C(=O)OC[C@@]123	27767560	HUYSJYHAQVRRHA-LUFZCZFWSA-N	406.431	0.803	30	1	HCEF	
C=CC(=O)N1CC(N2C=C(C#Cc3cc(OC)cc(OC)c3)[C@H]3C(N)=NC=N[C@H]32)C1	261087817	CXJITJGGCTWHEG-UNMCSNQZSA-N	405.458	0.993	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	2356604312	XQWFHGOIUZFQPJ-TXVWBRJLSA-N	418.398	0.173	30	1	HCEF	
C=C[C@@](C)(O)CCC=C(C)CC[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356633099	PFJDJYAPRBPXLV-UPMRRPSVSA-N	418.527	0.386	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3O[C@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12	238776979	ZFFQDPLDTMMAKO-BIHVGFISSA-N	420.414	0.361	30	1	HCEF	
O=C(Nc1ccc(Oc2ccccc2)cc1)ONC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	653735545	KFMZXDZCZHDDFR-WCXIOVBPSA-N	403.391	0.388	30	1	HCEF	
CC(=O)c1c(C)cc2cc(O)cc(OCC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O)c2c1O	2356393285	GDYIMQIQEQSEDG-LSOMNZGLSA-N	408.403	0.173	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(COC(C)=O)=CCC[C@]2(CO)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	2356433938	ZLNXTADKEAPHRT-NAIAOIPJSA-N	422.430	0.348	30	1	HCEF	
CC(C=C[C@]1(O)C=CC(=O)C[C@@]1(C)COC(=O)C[C@](C)(O)CC(=O)O)=CC(=O)O	2356464486	LQOHVNQOXUUPAV-ZCNNSNEGSA-N	410.419	0.999	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CCC[C@](C)(COC(C)=O)[C@@H]1[C@@H](O)[C@@]3(O)OC2	254045417	JMCGQPHJXFUMBU-KANPWSBISA-N	406.475	0.948	30	3	HCEF	
C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F	29320279	OPORFKICZPKYPO-ZKVKIDQDSA-N	409.410	0.116	30	1	HCEF	
CN(C)c1ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1	29558810	PGBCLSYOJJBRSJ-ROUUACIJSA-N	414.531	0.994	30	1	HCEF	
CNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#C[C@](C)(O)CF)cc1-2	219445711	VIDMMZKQPBXRMU-IBGZPJMESA-N	404.373	0.612	30	1	HCEF	
C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)cc2)C3=O)[C@H](O)[C@H](O)[C@@H]1O	2356648433	ZWKNCUQZWIAEDC-RBNMFUHOSA-N	416.382	0.920	30	1	HCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H](OC(C)=O)[C@H]3OC(C)=O)C1=O	1650570	MRHZEXIWSNIANF-BBATYDOGSA-N	420.374	0.932	30	1	HCEF	
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3CC[C@@H]12	7998590	SKAHWZXYMRLLBZ-OZVMNPNDSA-N	418.490	0.704	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1N	299814521	LGFWJYIWHQTRDQ-YXROGFHTSA-N	414.443	0.183	30	1	HCEF	
CN1C(=O)C(=C(O)[C@]2(C)[C@H](C=CCO)C=C[C@@H]3C[C@H](CO)CC[C@@H]32)C(=O)[C@H]1CO	2356342451	APROBHCDEURQFU-NMBUQJHFSA-N	405.491	0.966	30	1	HCEF	
COCc1cn([C@@H]2CO[C@@H]3[C@H](NC(=S)Nc4cccc(C#N)c4)CO[C@@H]32)nn1	2356874647	YXPIRPBOPNQKOY-QBPKDAKJSA-N	400.464	0.990	30	1	HCEF	
O=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO	95920831	CNHUGIBXGNVURP-FQEVSTJZSA-N	423.469	0.969	30	1	HCEF	in-vitro
C=CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](O[P@](C)(=O)O)[C@H]2OC)c1=O	96904214	OMRJZVDBLBYMRE-XNIJJKJLSA-N	414.355	0.538	30	1	HCEF	
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccsc4)nc31)[C@H](O)[C@@H]2O	299866600	PCXDNPXKOMBRQU-NQWXTVAOSA-N	424.486	0.358	30	1	HCEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C(=O)O)[C@H]2C1	2356481187	HMWINVIZRBEXAR-ZHHCCTSISA-N	412.479	0.585	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356686255	YFTPPEJHVJJJMC-QLIIJSOBSA-N	404.371	0.517	30	1	HCEF	
CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C	40394263	NEBIMVSOVYDHCB-BQFCYCMXSA-N	412.531	0.230	30	1	HCEF	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O	169371550	NESSALHLFUWYOZ-FGTMMUONSA-N	400.380	0.449	30	1	HCEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCC[C@H](C)C4)C3=O)N1C[C@H]1N[C@H]12	299809184	HYYJPJHFIBVUSM-FHTDHVKCSA-N	416.478	0.122	30	1	HCEF	
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	299835519	WGTPPFZNEIDERF-DLYIZJFUSA-N	410.463	0.227	30	1	HCEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)CN12	2356825950	HGVMFZYROLRJOE-JJRVBVJISA-N	420.872	0.680	30	1	HCEF	
C=CC[C@]1(C(=O)NCCN2CCOCC2)COC(c2ccc(OCCCO)cc2)=N1	36375961	XPDCRKSSPQKQNI-JOCHJYFZSA-N	417.506	0.988	30	1	HCEF	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)C[C@@H]2O)cc1	169339033	WWMWEYVAOVABJZ-BFHYXJOUSA-N	416.839	0.552	30	1	HCEF	
CN(C)[C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]34CC[C@@](O)(OC3)[C@]3(C)C(=O)O[C@H]([C@@H]5O[C@]521)[C@H]43	255274006	VSTATNJCZCHFTM-WDXHOGBHSA-N	405.491	0.930	30	1	HCEF	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O	40698427	NESSALHLFUWYOZ-KZNAEPCWSA-N	400.380	0.449	30	1	HCEF	
C=C[C@@]1(C)C[C@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356445671	JQVQMIABESRMFA-VDCQTKDASA-N	410.463	0.203	30	1	HCEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO	13808291	RCGPSTRFXVIUQB-UHFFFAOYSA-N	409.376	0.989	30	1	HCEF	
CCCCCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@H]3[C@H](N3C)[C@]1(O)[C@H]2COC(N)=O	38150118	GGCKPTSWLUKDEX-XQGZGCQBSA-N	405.451	0.285	30	1	HCEF	
Nc1nc(CC(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cs1	40766668	MTKNJQRTHATPQQ-ZIAGYGMSSA-N	422.532	0.885	30	1	HCEF	
Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(N)=O)nc21	299822772	BQOJIRWQPFSUPJ-OAHLLOKOSA-N	405.462	0.681	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]2[C@@H](O)C[C@H]1[C@@H]3OC(C)=O	2356781548	IUTQENBSCNDASJ-YYOGCTMGSA-N	420.458	0.737	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356598474	QXUMXWSVIVBWAV-UYQOPQAZSA-N	422.430	0.778	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(C(=O)O)cc3[nH]2)cc1	586939596	BCAMIXNVOJDEKJ-UHFFFAOYSA-N	413.415	0.727	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CCC[C@@]1(C)O[C@@H]21	2356596604	OAVLJKJOAQWGEG-IJBYVMPASA-N	422.430	0.585	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@]2(COC(C)=O)O[C@@H]2CCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356686396	DHLDWFSZIKTYOW-NPGRCNIMSA-N	422.430	0.348	30	1	HCEF	
CCN(Cc1ccccc1)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	13560232	NXFYJBBPKMHISJ-QZWWFDLISA-N	403.483	0.293	30	1	HCEF	
COc1cc2c(cc1OC)S(=O)(=O)N[C@H](C(=O)N[C@H](C=O)Cc1ccccc1)C2	13864461	RAVKKRCZWPMFFG-HOTGVXAUSA-N	418.471	0.833	30	1	HCEF	
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCO)cc1	35952450	GYGSGRHKULRIQP-UHFFFAOYSA-N	421.889	0.733	30	1	HCEF	
O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1	45324741	QHTFXHUNNOAYME-ULQDDVLXSA-N	402.451	0.613	30	1	HCEF	
C=C[C@](C)(CCC=C(C)CC[C@@H](O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356532802	YMBIFCWAAQZSSV-QOUVPXDLSA-N	418.527	0.386	30	1	HCEF	
C=C(C(=O)O)[C@@H]1C=C2[C@@H](C)CCC[C@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356688373	XYLGTYVCSSAKTM-ZCVSAPNPSA-N	412.479	0.585	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H]3O[C@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238753747	ZFFQDPLDTMMAKO-NTJXKUASSA-N	420.414	0.361	30	1	HCEF	
C[C@]1(O)OC[C@@H]2CC(=O)[C@@H]3[C@H]([C@H](O)C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]534)[C@@H]21	2356708324	LIYXLAZBNYMFCV-NOLRIHQYSA-N	404.415	0.962	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	169298583	SYDNPHFWTKACIZ-QNGIDLAHSA-N	402.399	0.467	30	1	HCEF	
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1C	263603432	NMHXNOKAKZGUQM-CAXGVCPASA-N	420.443	0.833	30	1	HCEF	
C[C@H](NC(=O)C1=C[C@H](Oc2ccc(C#N)cc2Br)[C@@H](O)[C@H](O)C1)C(N)=O	2356317115	QICNLBIEWMCGLZ-RKYDRUJZSA-N	424.251	0.110	30	1	HCEF	
C=C1[C@H](O)[C@@]23C[C@H]1[C@@H](O)C=C2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC(C)=O	2356580954	FVWUMQGTOQVUIL-OEXXOBEXSA-N	406.475	0.658	30	1	HCEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356632619	DYVHOWCHNAWQBM-SRTICPGQSA-N	410.419	0.082	30	1	HCEF	
C[C@]1(O)OC[C@@H]2CC(=O)[C@@H]3[C@H]([C@H](O)C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]534)[C@@H]21	2356708323	LIYXLAZBNYMFCV-LCMSPGRRSA-N	404.415	0.962	30	1	HCEF	
C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)C=C(NCCN1CCCC1)C3=O	103025066	DUWPVDWVJOTCIT-QKKBWIMNSA-N	402.447	0.777	30	1	HCEF	
O=C(/C=C\c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	225808914	MZVNOJAOJRNZHT-IPBUQOKXSA-N	418.398	0.214	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C2=C1NCCCN2CCP(=O)(O)O	587406440	CEYHPGJTOLBBTK-SFHVURJKSA-N	407.363	0.549	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O	14777821	XQWFHGOIUZFQPJ-HLXAVTIKSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
C=CC(=O)N1CC(N2C=C(C#Cc3cc(OC)cc(OC)c3)[C@@H]3C(N)=NC=N[C@H]32)C1	261087815	CXJITJGGCTWHEG-IRLDBZIGSA-N	405.458	0.993	30	1	HCEF	
C=C[C@]1(C)C[C@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356445669	JQVQMIABESRMFA-NLOBKWJPSA-N	410.463	0.203	30	1	HCEF	
CN1C(=O)[C@@H](C(=O)/C=C/c2ccccc2)[C@H](NCCN2CCOCC2)N(C)C1=O	100930468	BTKFDERAWLWISS-WARJXXDVSA-N	400.479	0.657	30	1	HCEF	
Nc1nc(C#CCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	26376784	GTVXLSBWSPRRCQ-IULIOSHDSA-N	401.467	0.732	30	1	HCEF	
C=C(C(=O)O)[C@H]1C[C@H](C)[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC(=C)[C@@H]2C1	238776919	ZBLQOEZPBPYJFU-TVCQDKPQSA-N	412.479	0.441	30	1	HCEF	
C=CCOc1c(C)cc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1C	26740641	OLSYHQJKSKBUOB-BAGGEMFISA-N	419.474	0.594	30	1	HCEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)=O)cc3)NC(=O)NC1=O)C2	64573147	KSSYTEDVQNYYGE-JOCHJYFZSA-N	418.409	0.380	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)[C@@H](O)CC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O	95911465	QNBPQARBGWXVMH-AWQMTSQZSA-N	408.491	0.582	30	1	HCEF	biogenic,in-vitro
CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	169335101	WQJZAWKYXQRTMP-LZLYRXPVSA-N	407.467	0.006	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(Cl)c2CCO3)C1=O	215777276	ALCQKWZQWOZTNF-IBGZPJMESA-N	400.822	0.504	30	1	HCEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356622024	ZBTCJWXANPBAGE-HIUDYXIVSA-N	400.512	0.571	30	1	HCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@@]23C[C@@H](CC[C@H]2[C@@](C)(O)[C@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@](C)(O)C3	85511801	ASDPUXKPNOGLSZ-KLOWJAGDSA-N	410.507	0.756	30	1	HCEF	biogenic,in-vitro
C=C1CC[C@@H]2[C@@H]1[C@H]1OC(=O)[C@H](C)[C@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480480	FNPFTUHOMQHZEV-XOHAXCQLSA-N	412.479	0.116	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](C)[C@H]2O	2356655108	XNKSZCMCQDNEJE-XEULBHGNSA-N	410.463	0.981	30	1	HCEF	
CCC[C@@H](C(=O)N[C@@H](CCO)C(=O)O)N(C)C[C@@H](NC[C@@H](N)CS)[C@H](C)CC	22939009	HVZJXDZOBBNWBN-UUAJXVIYSA-N	420.620	0.300	30	1	HCEF	
CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1	95662454	RPFGCVKQQLZDTH-FUPPJEDESA-N	418.497	0.806	30	1	HCEF	
CO[C@]12[C@@H](COC(=N)O)C3=C(C(O)=C(C)/C(=N\CCS)C3=O)N1C[C@@H]1[C@H]2[N@@]1C	1857565851	ZWCAOSUZNHJYLF-MEQAVHOOSA-N	408.480	0.506	30	1	HCEF	
Nc1nc(N/N=C/c2ccccc2Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49017617	BTHGHNBTEPTUHZ-KTWPFGDYSA-N	419.829	0.119	30	1	HCEF	
CO[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1	13765401	MNRGKDPLVYDHCV-YESZJQIVSA-N	403.483	0.102	30	1	HCEF	
CC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	27642623	BIQPSTSCCIEMEI-KTYIDKBESA-N	424.446	0.667	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O)CC[C@]2(C)C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC1=O	2356464501	LVIJYDSIBAIOBY-NDMSNLOWSA-N	412.479	0.163	30	1	HCEF	
O=C(OC[C@@]12O[C@@H]1[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H]2O)c1ccccc1	137390402	MJGAWEWLKZQGDP-WPJCTDPYSA-N	400.383	0.303	30	1	HCEF	
C=C1[C@@H]2CC[C@H]3[C@]45CC[C@@H](O)C(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@@]3([C@@H]1O)[C@@H]2O	199895559	PGEVBOKZLNHFSZ-DZTSMGBMSA-N	408.491	0.738	30	1	HCEF	
CC(=O)/C=C1/CC(=O)N(C[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)c2ccccc2N1	299857211	MIZZGTSWIFTTBB-VALUDELSSA-N	418.446	0.906	30	1	HCEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700792	UGXKLSUPAKEXSI-IUVQAAGXSA-N	410.536	0.749	30	1	HCEF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)CCCC(=C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356530356	AXCIWKFMHXCHTN-PPNHDNLDSA-N	412.479	0.729	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@@H](O)C[C@H]2[C@@]1(C)[C@@H](O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	2356679979	OJUPVBIXFGJPEJ-JEPKLKGFSA-N	408.491	0.579	30	1	HCEF	
NCCCCCN(O)C(=O)CCC(=O)NC[C@@H](F)CCN(O)C(=O)CCC(=O)O	2356786809	BBZYXAHGWHABMD-ZDUSSCGKSA-N	422.454	0.040	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@H](O)C(=C)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356442673	LXKUVYQBYVNGFE-UQEPQNNOSA-N	418.442	0.989	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	2356672790	XOAJALCOPPOCQU-HOVVPRBQSA-N	400.512	0.715	30	1	HCEF	
CN1CC[C@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2C(F)(F)CO3)C1=O	219457272	JBORNCQUAXUYNO-GOSISDBHSA-N	402.357	0.400	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356384238	MJSUVEADTASQDQ-JILSSIQCSA-N	412.479	0.729	30	1	HCEF	
CCO[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccc(O)cc3)[C@@H]3O[C@]3(CO)[C@@H]2[C@@H](OCC)O1	2356391953	JFTBABVMZDWMMW-QWZOMWNOSA-N	410.419	0.554	30	1	HCEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCCCC)[C@H](O)[C@H]3O)c2n1	26728556	WWKUVWQDKNVTDS-IHSNIMORSA-N	416.482	0.486	30	1	HCEF	
C[C@H](CO)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	71776170	SPFGUPPZXBDWIS-LLVKDONJSA-N	404.448	0.629	30	1	HCEF	
N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(-n3cnnn3)c2)CC1	1857756423	ATOPCVJAVTXMCR-KRWDZBQOSA-N	402.418	0.571	30	1	HCEF	
CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@H]4O[C@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O	255253094	OHDPFRGZBUACTR-BNIKWREQSA-N	410.507	0.756	30	1	HCEF	
Cn1c(=O)c(F)c(Nc2ccc(C#N)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21	169684710	SIQPPFUZXXNPJR-JTQLQIEISA-N	403.345	0.342	30	1	HCEF	
C=C1[C@@H](OC(C)=O)[C@@]23C[C@]1(O)CC[C@H]2[C@]12CO[C@H](CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O	238772651	SKMNKANUBIXNBF-QZCPQEGISA-N	404.459	0.950	30	1	HCEF	
CCOc1ccc(Oc2cc(CNC(=O)[C@@H]3NN[C@H](S)NC3=O)ccn2)cc1	618014150	MVKFWARUAHGZII-MAUKXSAKSA-N	403.464	0.695	30	1	HCEF	
N=C(N)NCCCNC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1	13440193	NBHMYLMOACSAPG-SFHVURJKSA-N	412.542	0.341	30	1	HCEF	
C#Cc1cc2c(cc1Cc1ccc(CC)cc1)[C@]1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95555288	LXQJVHGIPULTAO-SJSRKZJXSA-N	410.466	0.978	30	1	HCEF	
CC(=O)OC[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@]2(O)CC=C1C(=O)OC[C@H]1O	2356562072	NUNKHMPONOEVIR-VIHHZYQKSA-N	424.490	0.861	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)C[C@H]4[C@@]5(CCC[C@@]4(C)CO[C@@H]5O)[C@H]2[C@H](OC(C)=O)C[C@@H]1[C@H]3O	14685232	NQZSVTDLNDFMMM-YFRFBSGSSA-N	406.475	0.946	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2	34167712	XQPBZGQNCZAVQT-AJEWKEGKSA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C(=C(C)CC[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356522549	KXERBRDCHITEBI-KFKUZTHRSA-N	412.479	0.729	30	1	HCEF	
C=C1C(=O)O[C@H]2C[C@]3(C)C[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC(=C)[C@@H]3C[C@@H]12	2356529422	GTRRRRNDNBGXLO-HWBKKEMUSA-N	410.463	0.036	30	1	HCEF	
COCCN1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)CC1	118356285	KLUCUBPRBAQVGH-UHFFFAOYSA-N	408.503	0.431	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)[C@H]21	2356392640	KOPXWIMKXSMOBB-NOXSXFRASA-N	410.463	0.036	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95700300	GRGKGKAZGUFMOE-MKSNKDDYSA-N	417.506	0.902	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95714475	FHGUGJSHYZRSAF-GPINWOSQSA-N	403.479	0.512	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)C[C@H]4[C@@]5(CCC[C@@]4(C)CO[C@@H]5O)[C@H]2[C@@H](OC(C)=O)C[C@H]1[C@H]3O	195517864	NQZSVTDLNDFMMM-YBHYOPGISA-N	406.475	0.946	30	1	HCEF	
C#CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]12	2356828944	IMVMZDCYEBJCGT-KHMAMNHCSA-N	413.421	0.628	30	1	HCEF	
CNCCNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356849355	PVKYDKJBFSLTGW-MCBCHBBLSA-N	418.538	0.963	30	1	HCEF	
Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	29128550	AWHVAGITKZICGX-INIZCTEOSA-N	411.491	0.935	30	1	HCEF	
CC(C)C[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O	40898057	OVFCDZQJPCPHSH-PMPSAXMXSA-N	410.540	0.770	30	1	HCEF	
C[C@H](/C(O)=N/CCN1CCOCC1)N1Cc2ccc(N3CCOCC3)nc2C1=O	82083599	OMIFDFCHDIPFEJ-OAHLLOKOSA-N	403.483	0.551	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@H]12	253648860	XUIVQOVWUKSBPP-VJRHZNCZSA-N	412.479	0.343	30	1	HCEF	
COC[C@@H]1OC(=O)C(=CN)C2=C(O)C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]21C	2356325881	QZTDTRQGOXTSEP-QSNSVNFASA-N	403.431	0.849	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)CC[C@H](O)C(C)(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356532804	YMBIFCWAAQZSSV-VEDUKKBTSA-N	418.527	0.386	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)CO)CC(=C)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	2356692955	QTJHMWUKJJQOAY-MUJBESKKSA-N	418.442	0.991	30	1	HCEF	
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Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C2=C1N(CCP(=O)(O)O)CCCN2	587409718	SOVKXDUGUUGXRV-GOSISDBHSA-N	407.363	0.549	30	1	HCEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccccc4)C3=O)N1C[C@H]1N[C@H]12	100957166	DGUOEMCUTWLIGZ-PGDDNOQISA-N	410.430	0.502	30	1	HCEF	
Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)nc2)cc1	1772646064	JXTCUMBCUKWAHD-MRXNPFEDSA-N	420.491	0.989	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C(=O)C[C@@H]2[C@@]1(C)C(=O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	2356400849	LSTQPBTWSCXTSE-RQROUKFRSA-N	404.459	0.996	30	1	HCEF	
CC[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N)c1ccccc1	26938738	VLBYXUBKMAZVDQ-SQNIBIBYSA-N	401.511	0.909	30	1	HCEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)NCC(F)F	220008915	WDZVDLZGHBHFNI-LJQANCHMSA-N	422.363	0.664	30	1	HCEF	
Nc1nc(O)c2nc(CNc3ccc(C(=O)NCCCC(=O)NO)cc3)cnc2n1	299856267	CQHIVIIIAAJVRB-UHFFFAOYSA-N	412.410	0.335	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@@H]21	2356377526	CKYDUFMLFGHULX-YRYYUTHUSA-N	418.442	0.991	30	1	HCEF	
C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	2356774178	SGGXTOQYPKAPMB-LHNYWZOVSA-N	400.512	0.715	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21	13481342	GVRZCIYFKOQSQL-FGXWUKNFSA-N	416.382	0.187	30	1	HCEF	in-man
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O	95700796	UGXKLSUPAKEXSI-OLMMMNRUSA-N	410.536	0.749	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](O)C[C@]3(COC(C)=O)[C@]1(C)[C@@]21CO1	169373047	WSHDHEUVOIAJPW-PJRSREKCSA-N	408.447	0.652	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2ccccc2F)C1	58583400	NMNNVDQQORQZLK-IUODEOHRSA-N	423.449	0.267	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1O	253986995	SYDNPHFWTKACIZ-YUBHZLSASA-N	402.399	0.467	30	1	HCEF	
CNCCNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356849354	PVKYDKJBFSLTGW-IRISRYPISA-N	418.538	0.963	30	1	HCEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700787	UGXKLSUPAKEXSI-PASDCYSWSA-N	410.536	0.749	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O	95911185	UDOQTYDWKGQXFY-HGUSGTBHSA-N	406.475	0.948	30	1	HCEF	biogenic,in-vitro
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCc1ccccc1	26820023	KLXDWSBPQXNVAQ-IRXDYDNUSA-N	415.494	0.126	30	1	HCEF	
COCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95867100	IDXMZBVXTZPHLV-MIZPHKNDSA-N	405.454	0.625	30	1	HCEF	
O=C1C(O)=CC=C/C1=C\NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	103999909	NEYUNHRDOURBCA-VAWYXSNFSA-N	422.419	0.997	30	3	HCEF	
CC(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(CO)C[C@@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@@H](O)[C@]21O	138317989	AHXWRAONKCUNMT-PMAQUKTRSA-N	406.475	0.358	30	1	HCEF	
C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356582854	ZJORHKDLSPRMKY-NIPCBVRSSA-N	400.512	0.574	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCCl)C3=O)N1C[C@H]1N[C@@H]12	101231845	ZCNBUMKGRPKSRE-KWPVARAFSA-N	411.842	0.036	30	1	HCEF	
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C2CCN(C(C)=O)CC2)cc1	13586029	MDNQMINKKFNDQI-GOSISDBHSA-N	408.476	0.995	30	1	HCEF	
CC(=O)N[C@@H](C(=O)N[C@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	29564551	XTNBFMDOJBRXKJ-UWLPGLTFSA-N	417.510	0.381	30	1	HCEF	
COC(=O)[C@@H]1[C@H]2C[C@@](N)(NC[C@]23O[C@@H]3C)[C@]23Nc4ccccc4[C@@]12C[C@@H](OC)O3	2356411675	WJRBYSWHYNEIRP-PDXDFGTGSA-N	401.463	0.664	30	1	HCEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H]3O[C@H]3/C=C(\C(=O)OC)[C@@H](O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	195524708	ZFFQDPLDTMMAKO-QDHBYLRHSA-N	420.414	0.361	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccco4)C3=O)N1C[C@H]1N[C@H]12	58533436	DLFLKIZAEOSPKN-YTFZCUSUSA-N	415.402	0.200	30	1	HCEF	
C=CCN1C(=O)[C@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	104416092	HRHNPSQNFZWTPS-LNWMGJJQSA-N	411.458	0.394	30	1	HCEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC(=C)[C@@H]3C[C@H]12	2356529423	GTRRRRNDNBGXLO-IPJSUFMPSA-N	410.463	0.036	30	1	HCEF	
Cc1cc(C)cc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCCN(C)C)[C@H]3S2)c1	2356872639	ZANLETHXXBFMTM-YYWYGQEZSA-N	406.552	0.784	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95700308	GRGKGKAZGUFMOE-CYJAXWMASA-N	417.506	0.902	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710005	ZPAFILCYYPLBNU-KHYOSLBOSA-N	417.506	0.902	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)C(C)C)[C@H]1[C@@H](C)[C@H]2O	2356537541	WCNVDQPMAWLKJN-MMLVANKESA-N	410.463	0.981	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1	95795098	DUFLBGPFMCCCEO-ONTIZHBOSA-N	405.454	0.891	30	1	HCEF	
C=C(C)[C@@H]1CC(=O)[C@@](O)(C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@H]12)C(=O)O[C@@H]4C[C@]3(C)O	207616777	BKBIMJQYLLQPSV-RCONJFABSA-N	404.415	0.110	30	1	HCEF	
C=C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	238765327	YDIRUWPHCUMVPJ-JVHZDZLBSA-N	400.512	0.715	30	1	HCEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3ccc4c(c3)OCO4)S[C@H]12	2356864359	VTWFKYMATIWKFN-JAXWNDFKSA-N	405.476	0.863	30	1	HCEF	
C[C@@H]1[C@@H]2OC3=C(C(=O)O[C@@H]3CSCCO)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O	39106832	FPDCZDHJCUWQEG-DFJKIDCWSA-N	412.504	0.798	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710006	ZPAFILCYYPLBNU-YZVOILCLSA-N	417.506	0.902	30	1	HCEF	
C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)cc2)C3=O)[C@@H](O)[C@H](O)[C@H]1O	238758942	ZWKNCUQZWIAEDC-PNWSGVAQSA-N	416.382	0.920	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2oc1=O	257557843	USJIZVPRNYRDEY-HBWRTXEVSA-N	422.430	0.444	30	1	HCEF	endogenous,in-man
C=C1[C@H](O)C[C@H](O)[C@]2(C)[C@H](O)[C@H](OC(C)=O)C3=C(C)[C@H](O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C	2356622383	DWYYWZIXRWDUMZ-DFMDKIBISA-N	410.507	0.681	30	1	HCEF	
C=CC=C1[C@H](OCC(C=CC)=C2C(=O)C=C[C@]2(O)CO)OC[C@]2(O)C=CC(=O)[C@H]12	2356795208	IKWJVAJPXVIRHW-LNRXMEIDSA-N	400.427	0.693	30	1	HCEF	
C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O	3826948	NVENYTWRUWFLAR-QGZVFWFLSA-N	412.490	0.166	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]12CCC[C@](C)(CO)[C@H]1[C@H](O)[C@@]3(O)OC2	238742717	DUFZUOBYDABFEL-QCMGEGILSA-N	406.475	0.948	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(C)=O)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@@H]21	2356611561	AYKIKNPTNIJPRW-YRYYUTHUSA-N	418.442	0.991	30	1	HCEF	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	1662832	AUKCPZFWPKXHLQ-UHFFFAOYSA-N	408.352	0.717	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O	8830676	SYDNPHFWTKACIZ-OVDRGZRQSA-N	402.399	0.467	30	1	HCEF	
O=C(Cc1ccc(O)c(O)c1)N[C@@H](CS)C(=O)NCCc1ccc(O)c(O)c1	82152508	DYBIRIYXSSEAOT-ZDUSSCGKSA-N	406.460	0.825	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc([N+](=O)[O-])c3[nH]2)cc1	586940584	XYBUQPPRQXJERL-UHFFFAOYSA-N	414.403	0.937	30	1	HCEF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(CO[C@@](O)(CCCO)C2)C(=O)[C@]1(C)O	1772652745	NTGQTBBYTOAJAQ-HBGVWJBISA-N	422.430	0.833	30	1	HCEF	
CC[C@](C)(NC(=O)[C@H](CCS)NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	28022955	UBOIRDJJSQYNCD-FTRWYGJKSA-N	423.535	0.606	30	1	HCEF	
C[C@H](NC(=O)C1=C[C@H](Oc2ccc(C#N)cc2Br)[C@H](O)[C@@H](O)C1)C(N)=O	2356317114	QICNLBIEWMCGLZ-GLOMQCLRSA-N	424.251	0.110	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(CO)O[C@@H]2C=C[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356520263	GJDQYAUSYYHCGW-URPMYBBLSA-N	420.414	0.507	30	1	HCEF	
CNc1nc(C#CCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29051255	KNIXMTVSNYAYGR-CIVUBGFFSA-N	423.473	0.854	30	1	HCEF	
C=C(C(=O)OC)[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H]1O	2356752798	SJDLIJHKRINTTQ-ZOHBSTTGSA-N	410.463	0.539	30	1	HCEF	
C=CC[C@]1(C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OCOC2=CC1=O	205834905	HSHUXIJUAOGNGN-WUVNZJLLSA-N	424.446	0.057	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(C)=O)CC(=C)[C@H]1[C@H]2C(C)=C[C@@H]1O	2356611559	AYKIKNPTNIJPRW-SFUSBHMVSA-N	418.442	0.991	30	1	HCEF	
CC1CCN(S(=O)(=O)N2CCC(/C(O)=N/CCN3CCOCC3)CC2)CC1	20684462	AIFSOZBKJJHBQM-UHFFFAOYSA-N	402.561	0.964	30	3	HCEF	
COC1=C[C@H](O)C2=C(/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O)C1(F)F	473154888	MGYLTQDOBWOTOH-HTWCBTLKSA-N	400.374	0.952	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CCC[C@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2	254045420	JMCGQPHJXFUMBU-ONFUIYKVSA-N	406.475	0.948	30	3	HCEF	
CCC[C@@H]1O[C@H](C)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=CC3=O	2356739231	KKFVOJHDMMTCDA-MYYXEVAJSA-N	418.442	0.982	30	1	HCEF	
COC(=O)[C@@H](C)[C@@H]1CC(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3C(=O)OC[C@@]123	27767554	HUYSJYHAQVRRHA-IMDUHEMGSA-N	406.431	0.803	30	1	HCEF	
NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C(O)c3[nH]cc(CCN)c3C(=O)C1=O)C2=O	43273758	MIGDVMUGEONPGD-UHFFFAOYSA-N	410.386	0.271	30	1	HCEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@@H]12	238750466	AYKIKNPTNIJPRW-UDTPUXAFSA-N	418.442	0.991	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC/C=C(\C)CC[C@@H]12	523042130	OEDNDLHBXUIYOG-NTVMJODRSA-N	410.463	0.347	30	1	HCEF	biogenic
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2	2356332376	CBPAPLZOMQXEIM-BVKCEDBHSA-N	406.431	0.848	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1N	105530814	LGFWJYIWHQTRDQ-UYANXQCSSA-N	414.443	0.183	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@@H]2[C@H]2O[C@]2(C)CCC(=O)[C@@H](C)[C@H]1O	238769766	SQSAYEWFCXOKNE-FINNUEIOSA-N	422.430	0.777	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2oc1=O	2356285875	USJIZVPRNYRDEY-IHEQNBGGSA-N	422.430	0.444	30	1	HCEF	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@H]3C(=CO)[C@H](O)[C@]4(C)OC[C@]35[C@H](C[C@H]12)OC(=O)C[C@]45O	2356621654	LSRPMZZRSYVGLR-WNMOIBQTSA-N	406.431	0.157	30	1	HCEF	
COC(=O)C1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	2356734923	JFPLMYGECRJMOY-ZINOCKGTSA-N	404.371	0.895	30	1	HCEF	
CC(=O)OC[C@H]1O[C@@H](n2cc(C#C[Si](C)(C)C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	196015401	QPBVAPCEENIYRQ-ARFHVFGLSA-N	408.483	0.548	30	1	HCEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CC[C@H](O)C(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@@]3([C@@H]1O)[C@@H]2O	2356450324	PGEVBOKZLNHFSZ-IGZXGOSHSA-N	408.491	0.738	30	1	HCEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)CN21	15708412	HGVMFZYROLRJOE-VBQJREDUSA-N	420.872	0.680	30	1	HCEF	biogenic
CC(C)C[C@H](NC(=O)[C@H](CCS)NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	28086989	NTAMXAWDYBFVKY-ULQDDVLXSA-N	423.535	0.764	30	1	HCEF	
N#Cc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1	103261936	BBHKZIPPNNSNSM-UHFFFAOYSA-N	400.416	0.978	30	1	HCEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3O[C@@H]3C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/C)[C@@H]12	238731776	WNDZOMQRKSAZFN-HBXBSYCTSA-N	422.430	0.631	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	586940415	PVOBDIHPDRBMQQ-UHFFFAOYSA-N	414.403	0.937	30	1	HCEF	
COCCn1cc(-c2nn(C3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1	1857651105	QBTQKQQPMSJGFQ-UHFFFAOYSA-N	409.454	0.996	30	1	HCEF	
CN1C(=O)C(C(=O)[C@]2(C)[C@H](C=CCO)C=C[C@@H]3C[C@H](CO)CC[C@@H]32)=C(O)[C@H]1CO	2356718442	WDOJQPRSZFSILE-NMBUQJHFSA-N	405.491	0.966	30	1	HCEF	
CO[C@]12C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C2O	2356341455	PQMUWTYDIKEEMT-JHBIKAPFSA-N	413.382	0.541	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@]2(O)C=C(C)CCC(=O)[C@H](C)[C@@H]1O	2356397841	JMEGYYRXERXHDP-RQNKKOPCSA-N	422.430	0.886	30	1	HCEF	
CCCCCC(=O)CCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@H](O)[C@H]1O[C@@H]12	2356402205	BDPGWFYYYPWIAE-QIXDPTGESA-N	409.479	0.170	30	1	HCEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@](O)(CC1=O)C(C)(C)[C@H]2[C@@H](O)C3=O	2356637241	MHJJRVNIAAVNGK-WAIWIMBQSA-N	420.458	0.270	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@@H]2O	2356522035	UUKHUGIBACRBTD-REDQBEHMSA-N	418.486	0.932	30	1	HCEF	
C[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(O)cccc2C1=O	238768656	GCPUYRAAAXESMB-NYFYBXHASA-N	402.355	0.009	30	1	HCEF	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	2356619423	GMTUGPYJRUMVTC-USNOLKROSA-N	416.382	0.187	30	1	HCEF	
Cc1ccnc(C)c1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	73222042	GHJHJJYZXZKSQX-MPESAESLSA-N	403.870	0.638	30	1	HCEF	
C=CC=C1[C@H](OCC(C=CC)=C2C(=O)C=C[C@]2(O)CO)OC[C@@]2(O)C=CC(=O)[C@H]12	2356795210	IKWJVAJPXVIRHW-LRSLUSHPSA-N	400.427	0.693	30	1	HCEF	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1	53683001	GHTLMVRROQXELT-HTYYFBMYSA-N	421.531	0.011	30	1	HCEF	in-vivo
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	299844793	ZFFQDPLDTMMAKO-MNWLSJBJSA-N	420.414	0.361	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356686253	YFTPPEJHVJJJMC-LDTOTXGLSA-N	404.371	0.517	30	1	HCEF	
N#Cc1c(N)nc2c(c1N)=C(N)SC1=NC(=O)C[C@@H](c3c(F)cccc3Cl)C=21	96295815	XKDUNCZCVAYPIK-LURJTMIESA-N	414.853	0.945	30	3	HCEF	
Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1	35246454	IWNGNUDBGMCFNB-RDJZCZTQSA-N	417.466	0.816	30	1	HCEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCN(C(=O)c2ccco2)CC1	3950196	JNHYDEHWSZINBR-UHFFFAOYSA-N	419.463	0.059	30	1	HCEF	
COC(=O)C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O[C@@H](C)C[C@@H](O)[C@@H]2O)O1	83923343	FCQDOFMWLSTZJE-HFGXQLDNSA-N	418.398	0.647	30	1	HCEF	in-vitro
COCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95867101	IDXMZBVXTZPHLV-ZRCGQRJVSA-N	405.454	0.625	30	1	HCEF	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)ncc1F	653849096	RZMVHYBWXVZDHC-BTDLBPIBSA-N	401.427	0.886	30	1	HCEF	
CC1=C2C(=NC(N)=C(C(=O)n3ncc(C#N)c3N)[C@H]2c2ccc(N(C)C)cc2)NN1	1857656642	RKANUXVFTGXNPA-HNNXBMFYSA-N	403.450	0.791	30	1	HCEF	
C=C[C@](C)(O)CC=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356497637	UBWUZHMCADSLDT-SJAVCUOBSA-N	416.511	0.403	30	1	HCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356651131	CPXNGRILBNEVQL-XNENCHQJSA-N	402.440	0.520	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1N	5540469	LGFWJYIWHQTRDQ-FXFNVNKWSA-N	414.443	0.183	30	1	HCEF	
CC[C@H](C)[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O	40914284	BMVYIGADXJJKEG-UKMLZYKCSA-N	410.540	0.770	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccccc4)C3=O)N1C[C@H]1N[C@H]12	253633075	DGUOEMCUTWLIGZ-RQPRICHHSA-N	410.430	0.502	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)ccc21	28525069	WNVCLPFFIHZHDN-FPGRJXKGSA-N	400.431	0.965	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2ccccc2F)C1	42964744	NMNNVDQQORQZLK-SWLSCSKDSA-N	423.449	0.267	30	1	HCEF	
COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O	5701510	ZNGMSKAAMPYHMD-DHZHZOJOSA-N	413.459	0.951	30	3	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95714473	FHGUGJSHYZRSAF-XMDUPGNXSA-N	403.479	0.512	30	1	HCEF	
N#Cc1ccccc1N1CCO[C@H]([C@H](O)C(=O)Nc2ccc3c(c2)CNC3=N)C1=O	117615257	GXXMWTWWTOOQLD-ZWKOTPCHSA-N	405.414	0.718	30	1	HCEF	
CCOC(=O)[C@H]1C(=N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12	169689381	SLUIQMCHELJAQB-UTKZUKDTSA-N	411.414	0.950	30	1	HCEF	
C=C[C@](C)(O)C[C@H](C=C(C)CC[C@@H](O)C(=C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630953	LODOXLBZQHCHJY-TWHJCCPZSA-N	416.511	0.162	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@H](OC(C)=O)CC(=O)[C@]4(C)[C@H]2CC(=O)[C@H]1[C@H]3O	2356400847	LSTQPBTWSCXTSE-ABUDSVBXSA-N	404.459	0.996	30	1	HCEF	
CC[C@H](C(=O)NO)[C@H](CO)Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339297	ORQDRKDGSSPNQA-YOEHRIQHSA-O	405.431	0.786	30	1	HCEF	
CC(C)=CCC[C@]12O[C@@H]1[C@H](c1cc(O)ccc1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)OC2=O	2356326637	YWBKQAJSITXARE-GPGLRPLWSA-N	422.430	0.692	30	1	HCEF	
O=C(NO)[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccccc1	1857756787	YDSWCFDEDPKZHE-INIZCTEOSA-N	407.423	0.846	30	1	HCEF	
C=C(C)[C@@H]1C[C@@H]2[C@](C)(CC[C@H](O[C@@H]3O[C@H](OC)[C@H](O)[C@H](O)[C@@H]3O)[C@]2(C)O)C[C@H]1O	2356385006	FUWQFPQLLCISDU-IOVZPCTHSA-N	416.511	0.297	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC(=O)[C@H]1[C@H]2O)[C@@]1(C)C(=O)C[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	2356400848	LSTQPBTWSCXTSE-ICJBDBEOSA-N	404.459	0.996	30	1	HCEF	
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@]1(CC(=O)NO)Cc2ccccc21	29416295	GUSOLUHJMMBUHD-PGRDOPGGSA-N	411.458	0.858	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2OC3=O	238755859	WORCTCAHGPHFQO-WSNWWDQLSA-N	420.458	0.739	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356569200	RWHHIVPLJARAFR-TZYLOXILSA-N	408.491	0.582	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356651128	CPXNGRILBNEVQL-IYRJBQDFSA-N	402.440	0.520	30	1	HCEF	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	137289388	DRVTZGRVLXWICM-UCSXJSNSSA-N	408.495	0.947	30	1	HCEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO	95913617	PUUYULQKNFTVDK-BIFWYXARSA-N	410.463	0.275	30	1	HCEF	biogenic,in-vitro
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@H]23)cc1	95875405	ANSRUPVIDFXLMK-AKFKNWHVSA-N	412.578	0.912	30	1	HCEF	
Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cn2)cc1	1772599717	BWCIQTHYOXDHJT-MRXNPFEDSA-N	420.491	0.989	30	1	HCEF	
Nc1nc(N/N=C/CC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49017179	PURLHHVKEXTHKJ-YSMVWIJTSA-N	405.459	0.388	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	59773407	YFTPPEJHVJJJMC-OWIPVGDQSA-N	404.371	0.517	30	1	HCEF	
CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OCC(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	102712547	SYMGGFAIOFOURH-FPQFDGMZSA-N	424.494	0.721	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12	238738170	ZFFQDPLDTMMAKO-MBYBNDSBSA-N	420.414	0.361	30	1	HCEF	
Cc1ncc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)cn1	1772643466	WXPRVRGRMQALOO-OAHLLOKOSA-N	421.479	0.384	30	1	HCEF	
CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1=O	2356647782	GNTQYDMQNLYENY-WILZRHQGSA-N	414.495	0.038	30	1	HCEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C	95708262	YCYACOZPZQWYBB-ZWOKBUDYSA-N	423.579	0.930	30	1	HCEF	
CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](CO)CO3)C1=O	219507430	AQSANNPIPFFKAT-YUNKPMOVSA-N	413.455	0.322	30	1	HCEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](C(=O)O)[C@]2(O)C(=O)CO	64624539	KDXQRWCHLWOYTA-GLMHFDSUSA-N	404.459	0.868	30	1	HCEF	in-vitro
C=C(C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O[C@]2(O)/C=C(\C)CCC(=O)[C@@H](C)[C@H]1O	85967098	JMEGYYRXERXHDP-UZIMWRAYSA-N	422.430	0.886	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@@H](O)[C@@]3(O)OC2	169354942	JMCGQPHJXFUMBU-FUOCYNHASA-N	406.475	0.948	30	1	HCEF	
O=C(/C=C/CCCCCCCCCO)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H](O)[C@@H]2O	238788221	DQJCNOUNYPRLKJ-UBDBBVCYSA-N	411.495	0.479	30	1	HCEF	
C=C[C@](C)(O)CCC=C(C)CC[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O	2356633100	PFJDJYAPRBPXLV-VEDUKKBTSA-N	418.527	0.386	30	1	HCEF	
COc1ccc(C#Cc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1	29128305	RRHRZNYTQKIVLU-SFHVURJKSA-N	404.444	0.727	30	1	HCEF	
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cccnc3)cc2)CC1)C(=O)NO	66102986	OXRGNJOEHADZPH-OXQOHEQNSA-N	423.473	0.568	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1	238776887	XGBLAAVKNYADBQ-YUYNFXCASA-N	412.479	0.585	30	1	HCEF	
O=S1(=O)CCc2nc(N/N=C/c3ccc(O)cc3O)nc(N3CCOCC3)c2C1	299822244	NNEJQDQMFWXCLX-VXLYETTFSA-N	419.463	0.641	30	1	HCEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356632617	DYVHOWCHNAWQBM-QKAPMARISA-N	410.419	0.082	30	1	HCEF	
Cc1ccccc1S(=O)(=O)/N=C(\O)Nn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])ccc21	26637858	OVJYFPHFEHQABX-UHFFFAOYSA-N	419.375	0.753	30	1	HCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@H]12	27441465	XUIVQOVWUKSBPP-WRKQTGEBSA-N	412.479	0.343	30	1	HCEF	
CCC[C@@H]1O[C@H](C)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)=CC3=O	2356739228	KKFVOJHDMMTCDA-GATUPWHPSA-N	418.442	0.982	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2oc1=O	15120945	USJIZVPRNYRDEY-KLBVCGFUSA-N	422.430	0.444	30	1	HCEF	endogenous,in-man
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12	253633078	DGUOEMCUTWLIGZ-ZMGZOTOVSA-N	410.430	0.502	30	1	HCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H](OC(C)=O)[C@@H]3OC(C)=O)C1=O	1650571	MRHZEXIWSNIANF-VOJFVSQTSA-N	420.374	0.932	30	1	HCEF	
C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356460764	INJZVJKIFPZAKG-KEUAPNPGSA-N	412.479	0.116	30	1	HCEF	
CC(C=C[C@]1(O)C=CC(=O)C[C@]1(C)COC(=O)C[C@](C)(O)CC(=O)O)=CC(=O)O	2356464484	LQOHVNQOXUUPAV-AQNXPRMDSA-N	410.419	0.999	30	1	HCEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CO[C@@](O)(CC1=O)C(C)(C)[C@@H]2[C@@H](O)C3=O	2356637240	MHJJRVNIAAVNGK-DHGPSHFASA-N	420.458	0.270	30	1	HCEF	
COCCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	96909800	BLMLFZODNVBPBB-IBGZPJMESA-N	409.442	0.843	30	1	HCEF	
CC[C@@H](C(=O)NO)[C@@H](CO)Cc1c[n+](C/C(=N\O)c2ccc([N+](=O)[O-])cc2)cn1C	169339339	OPRXVUHJUCFAFQ-PXWUZIAUSA-O	420.446	0.782	30	1	HCEF	
CC(=O)OC[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@@]2(O)CC=C1C(=O)OC[C@@H]1O	2356562035	NUNKHMPONOEVIR-AGWJZRFGSA-N	424.490	0.861	30	1	HCEF	
CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)[C@@]1(CO)COC(C)=O	238770179	ZKMPQJZKRPJOCH-GHDISZFOSA-N	424.446	0.936	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	2356672791	XOAJALCOPPOCQU-IWWXJXAISA-N	400.512	0.715	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O[C@@H](C=O)CO)n1cnc3c(N)ncnc31)O2	587392595	ZWIMCBXSICYHOT-UYJYQFFCSA-N	412.406	0.408	30	1	HCEF	
C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)[C@@H](O)[C@H](O)[C@@H]1O	1857599864	ZNOHADWZAIKYEE-FMAJMWNWSA-N	423.512	0.296	30	1	HCEF	
CN1C(=O)C(=C(O)[C@]2(C)[C@H](C=CCO)C=C[C@@H]3C[C@H](CO)CC[C@H]32)C(=O)[C@@H]1CO	2356342448	APROBHCDEURQFU-BNIZVIAGSA-N	405.491	0.966	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C[C@@H](C)[C@@H]2CC1=O	2356520287	HOARPRMBZILKNQ-DGOFIPMMSA-N	412.479	0.102	30	1	HCEF	
CNCCNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356849353	PVKYDKJBFSLTGW-IMJYCFMASA-N	418.538	0.963	30	1	HCEF	
C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	72105118	AMULIKQNTCVOEF-RYUDHWBXSA-N	404.558	0.293	30	1	HCEF	
COc1cc(C(=O)/C=C/c2ccccc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	72113780	QPOYGHQOJZYXCD-KHCZIZEMSA-N	416.426	0.770	30	1	HCEF	
C=C(C(=O)O)[C@H]1C=C2[C@@H](C)CCC[C@]2(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	139867378	XYLGTYVCSSAKTM-AYVOGOSDSA-N	412.479	0.585	30	1	HCEF	
O=C(Nc1ccc(N2CCCC2)cn1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	207083928	DJMBZBVVBOWBGT-STQMWFEESA-N	411.440	0.623	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@@H]12	2356537542	WCNVDQPMAWLKJN-SJSLUNNGSA-N	410.463	0.981	30	1	HCEF	
COC(=O)C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O[C@H](C)C[C@H](O)[C@@H]2O)O1	83923339	FCQDOFMWLSTZJE-WLTPDRJKSA-N	418.398	0.647	30	1	HCEF	in-vitro
CC(=O)/C=C1/CC(=O)N(C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)c2ccccc2N1	95616626	MIZZGTSWIFTTBB-UAOKEKQUSA-N	418.446	0.906	30	1	HCEF	
C/C(=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	238781537	ZUXDAUFWFOCRLZ-JGWKUOIDSA-N	412.479	0.019	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H]1O[C@H](O)[C@H]4[C@](CO)([C@H]12)[C@@H](CC[C@@]4(C)COC(C)=O)OC3=O	66251456	DESAYGPOWNGKKW-BYVPKLCVSA-N	420.458	0.739	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	101716345	YJYNZCZZOPKSEI-XNZHLAQLSA-N	406.475	0.946	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3O	254077825	NQZSVTDLNDFMMM-BTXANVNOSA-N	406.475	0.946	30	1	HCEF	
C=CC[C@@]1(CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C2OCOC2=CC1=O	2356412105	HSHUXIJUAOGNGN-UERYMFTHSA-N	424.446	0.057	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@](C)(O)[C@@]2(OC)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356595839	VIRRBXJHWACOBN-FCRQHZQGSA-N	424.446	0.897	30	1	HCEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@]1(O)CO[C@](CO)(OC)C[C@@H]21	2356662608	YNIAATPACSDVQQ-KLJMDCSPSA-N	408.447	0.572	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	59772575	MZVNOJAOJRNZHT-MROAHOSUSA-N	418.398	0.214	30	1	HCEF	
Cc1ncc(COP(=O)(O)O)c(C/N=C(\C=C\CP(=O)(O)O)C(=O)O)c1O	103544596	VKWJKURKEYQKKW-ZCOJICPHSA-N	424.239	0.464	30	1	HCEF	in-vitro
CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@H]3O	103567653	FJISLLRXVSQIES-DMWSOMPGSA-N	410.507	0.756	30	1	HCEF	biogenic,in-vitro
CN1CC[C@](O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O	215746208	FNDOSGYXQRCYCL-LJQANCHMSA-N	401.419	0.928	30	1	HCEF	
C=C1[C@H]2C(=O)C[C@@H]3[C@@]4(C)[C@@H](C[C@H](O)[C@]3([C@H]2O)[C@@H]1O)C(C)(C)[C@@H](OC(C)=O)C[C@H]4O	2356393044	XNEVKRBXUHLYDL-ZISLHAEYSA-N	408.491	0.579	30	1	HCEF	
C=C1CC[C@@H]2[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@H]1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480481	FNPFTUHOMQHZEV-YEFSDLEMSA-N	412.479	0.116	30	1	HCEF	
CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)[C@H](O)O1	2356718615	AWAFQUDYYMTSLY-QHAWAJNXSA-N	416.382	0.940	30	1	HCEF	
CS(=O)(=O)/N=C(\O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12	28760399	LCFDJNKUPFJKOF-UHFFFAOYSA-N	402.388	0.751	30	1	HCEF	
CNC[C@H]1Oc2cc(C#CC(C)(C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95714927	YKPATWWTYGHHLZ-HDMKZQKVSA-N	410.536	0.797	30	1	HCEF	
CNC(=O)c1c(N)n(C2CCOCC2)c2nc(C#C[C@](C)(O)COC)ccc2c1=O	96168457	USNWADHMHCNMLD-NRFANRHFSA-N	414.462	0.439	30	1	HCEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@]1(O)CO[C@@](CO)(OC)C[C@@H]12	196048726	YNIAATPACSDVQQ-DUCKNNKGSA-N	408.447	0.572	30	1	HCEF	
C[C@@H]1OC(=O)c2c(O)cc(NCC(N)=O)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C	1857627835	NGESPUFYTDTVGT-AKSXLEGCSA-N	418.446	0.735	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)[C@H](OC(=O)/C(=C/C)COC(C)=O)C(=C)[C@@H]1[C@H](O)C=C(C)[C@@H]12	238768768	ZQAINRQXYZUDMF-WWKCLHGCSA-N	418.442	0.989	30	1	HCEF	
C[C@@H](O)[C@H](NC(=O)[C@@H]1CN(c2ccc(C#Cc3ccccc3)cc2)C(=O)O1)C(=O)NO	1857763243	ZZWCRTJXGWPCAO-CCKFTAQKSA-N	423.425	0.783	30	1	HCEF	
OC[C@@H]1O[C@H](SC(Cc2ccccc2)=NOS(O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356871977	YNFUWYIOEFNVFS-JWZAGAIZSA-N	411.454	0.231	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1O	14809723	MZVNOJAOJRNZHT-FMDQWLPCSA-N	418.398	0.214	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC(=C)[C@H]21	257525413	QSICJOYMTYAQST-YCDDVLAYSA-N	410.463	0.036	30	1	HCEF	
C=C1[C@H](O)[C@@]23C[C@H]1[C@@H](O)C=C2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	2356580957	FVWUMQGTOQVUIL-WPZFUQJYSA-N	406.475	0.658	30	1	HCEF	
C=C1C(=O)C=C[C@@]2(C)CC[C@@H](C(=C)C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12	2356672955	CZIWAPYMMHPKQY-RKFRCQKOSA-N	408.447	0.003	30	1	HCEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCOCC4)C[C@@H]23)cc1	95866317	JBQIZOWLONRIIW-VWPQPMDRSA-N	412.486	0.609	30	1	HCEF	
CS(=O)(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc(O)c(Br)cc21	27419028	YXRVYKBTSXCUCA-ZETCQYMHSA-N	400.272	0.994	30	1	HCEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@H]5OC(C)=O)[C@@]3([C@H]2O)[C@@H]1O	238740608	BSANMXUGYAXKKD-ZFYXZNOOSA-N	408.491	0.738	30	1	HCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@H]12	238773094	NKABGRCMUYRLLO-XCYHUKSISA-N	422.430	0.836	30	1	HCEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)CC(=C)[C@H]1[C@H]2C(C)=C[C@@H]1O	2356377524	CKYDUFMLFGHULX-SFUSBHMVSA-N	418.442	0.991	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1	2356411514	RFPMNQJMSCFDTL-WTJSWCOTSA-N	410.463	0.372	30	1	HCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	15120431	CPXNGRILBNEVQL-JMIVNMFKSA-N	402.440	0.520	30	1	HCEF	endogenous,in-man
CCCCCCCCCCCCNC(=O)ONC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	653725569	MVLYQBOMBXUKDT-WCXIOVBPSA-N	403.520	0.994	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	2356543176	LZALOOWTGZEYLC-JRKVPJSRSA-N	412.479	0.019	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95714461	FHGUGJSHYZRSAF-DEXNDLTESA-N	403.479	0.512	30	1	HCEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCS)C3=O)N1C[C@@H]1[C@H]2N1C	101245122	ZWCAOSUZNHJYLF-SLJZPGCYSA-N	408.480	0.092	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc21	253640167	WNVCLPFFIHZHDN-ITRFUHRPSA-N	400.431	0.965	30	1	HCEF	
CC(=O)/C=C1\CC(=O)N(C[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)c2ccccc2N1	299857208	MIZZGTSWIFTTBB-JEINVYPUSA-N	418.446	0.906	30	1	HCEF	
CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1ccc(S(N)(=O)=O)cc1	1857633176	AAPCROHYRKAMCB-ZVBGSRNCSA-N	402.440	0.334	30	1	HCEF	
CCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	43705940	CKHDGVXSRMQISO-STQMWFEESA-N	405.517	0.568	30	1	HCEF	
CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)C(=O)NO	1857638356	XOPIICWCRSIVQC-HNNXBMFYSA-N	405.415	0.954	30	1	HCEF	
N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2ccccc2)C1	58583389	KPWRTBSNLKLATE-CABCVRRESA-N	405.459	0.128	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(\C)CC[C@@H]12	238786779	OEDNDLHBXUIYOG-PUVDGWIQSA-N	410.463	0.347	30	1	HCEF	
C[C@@H](O)[C@H](NC(=O)[C@H]1CN(c2ccc(C#Cc3ccccc3)cc2)C(=O)O1)C(=O)NO	1857647940	ZZWCRTJXGWPCAO-ZMYBRWDISA-N	423.425	0.783	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@H]1CO	2356536229	RJQWYRKVZUIBQG-NBFSZRMNSA-N	400.512	0.573	30	1	HCEF	
C=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34773258	JQVQMIABESRMFA-YYDGTUDOSA-N	410.463	0.203	30	1	HCEF	
CCCCCC(=O)CCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@H](O)[C@H]1O[C@H]12	2356402204	BDPGWFYYYPWIAE-JYGIZHDISA-N	409.479	0.170	30	1	HCEF	
C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccn3)cc2)CC1)C(=O)NO	66079895	XBAAVWKNUVDABL-OXQOHEQNSA-N	423.473	0.568	30	1	HCEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C	95708269	YCYACOZPZQWYBB-SQGPQFPESA-N	423.579	0.930	30	1	HCEF	
COC(C)=C1C[C@]2(OC1=O)[C@@H]1O[C@@H]1[C@]1(O)[C@H]3C(=O)O[C@@H]([C@@H]3C(C)C)[C@H](OC)[C@@]12C	2356535121	XNLVUHNJGQSSNW-FOBKMHBCSA-N	408.447	0.953	30	1	HCEF	
C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C/c2ccc(O)cc2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O	59775025	ZWKNCUQZWIAEDC-ZRQSBQFWSA-N	416.382	0.920	30	1	HCEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C4=C1N(CCP(=O)(O)O)CCCN4)[C@@H](C2)C3=O	587447674	CNJDPNFGIVZAES-BUXKBTBVSA-N	420.358	0.449	30	1	HCEF	
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC)C[C@H]2C(=O)NO)cc1	28526807	XRGWUGBXRHDGDG-HNNXBMFYSA-N	411.436	0.035	30	1	HCEF	
O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21	139371649	GVRZCIYFKOQSQL-RJTKUJIKSA-N	416.382	0.187	30	1	HCEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CC[C@@H](O)C3)n1CCO2	215752744	BWRLKXQGLAAZNX-OAHLLOKOSA-N	410.474	0.730	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@H]12	2356672793	XOAJALCOPPOCQU-NCJJJEJVSA-N	400.512	0.715	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccc(O)cc1O	5119400	YNWXJFQOCHMPCK-KJTFXGIOSA-N	418.398	0.173	30	1	HCEF	in-man
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21	15046755	GVRZCIYFKOQSQL-ZLZKSPNLSA-N	416.382	0.187	30	1	HCEF	endogenous,in-man
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)OCCS)O2)c(=O)[nH]c1=O	27309769	FBNAOHJMAFPIES-AEJSXWLSSA-N	407.345	0.875	30	1	HCEF	
CC1=C(Nc2ccc(O)cc2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H](N)[C@H]3O	26146328	ZOVUTJAXDZUMMQ-KZULUSFZSA-N	412.402	0.928	30	1	HCEF	
C=C1CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]12	2356727658	QSICJOYMTYAQST-VOWJXWITSA-N	410.463	0.036	30	1	HCEF	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]2C(=O)NO)cc1	13804638	FGCFPKFVQOUMFJ-MRXNPFEDSA-N	420.447	0.111	30	1	HCEF	
C=CCNC(=S)N/N=C1\C(=O)N(CN2CCCOC2)c2ccc([N+](=O)[O-])cc21	28651535	KBHLLQZVZMPITL-CYVLTUHYSA-N	404.452	0.933	30	1	HCEF	
N#Cc1nc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2nc1C#N	587186465	XLXNHFMZFXOOGB-UHFFFAOYSA-N	420.130	0.644	30	1	HCEF	
C=C1C(=O)[C@@]23C(=CC[C@H]1[C@@H]2O)[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC(C)=O	2356418348	GSKRIVQTOXDITI-PMGKINNNSA-N	404.459	0.867	30	1	HCEF	
C=C(C)[C@@H]1C[C@@]23O[C@@]4(O[C@@H]4[C@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](O)[C@@H]1O	2356806797	AHVHTEQZHUAMTF-CHAMZDLFSA-N	420.414	0.112	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1N	299814519	LGFWJYIWHQTRDQ-JLPXDJIOSA-N	414.443	0.183	30	1	HCEF	
C=C(C)C(=O)O[C@H]1C[C@@]23CO[C@@H](C[C@](C)(C=C4OC(=O)C(COC(C)=O)=C41)O2)[C@@H]3O	1857556407	RXLJUCKPPFMGMO-XTNBKJMLSA-N	420.414	0.856	30	1	HCEF	
C=C1CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12	95911723	INQCOEAMYYNELI-WJQLCHQESA-N	400.512	0.571	30	1	HCEF	biogenic,in-vitro
C=C1C(=O)[C@@]23C(=O)[C@H](O)[C@@H]4C(C)(C)CCC[C@]4(C=O)[C@@H]2[C@H](OC(C)=O)C[C@H]1[C@@H]3O	2356445453	BYGVYMRAJQMABP-OTLMULOXSA-N	404.459	0.996	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1	13744131	YDZKAPODFAOHFP-RZFLPCETSA-N	420.558	0.093	30	1	HCEF	
O=C(O)CN[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)C3=NC=C4CCN2C1=C43	377813287	BOXZMVJSUASEOK-LCGBAKTPSA-N	408.439	0.066	30	1	HCEF	
C=C1[C@@H]2CC[C@@H]3[C@@H](OC(=O)CC)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1[C@@H](O)[C@H](O)C2(C)C)C[C@@]3(C)O	1857569609	AQMIUKSGTDVQLX-PQZZUTOUSA-N	424.534	0.905	30	1	HCEF	
CC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95714457	FHGUGJSHYZRSAF-ZTENYAIWSA-N	403.479	0.512	30	1	HCEF	
CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1	149391095	FDQIWFKPMBDPQP-UHFFFAOYSA-N	421.549	0.870	30	1	HCEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCC3CCC3)=C(C)C1=O)[C@@H]2COC(N)=O	169310838	OLKBKRFTPKEWSU-IQINLRLBSA-N	403.435	0.207	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CC=C[C@@]1(C)O[C@@H]21	2356415539	OBZPFZZIYVYHLF-IJBYVMPASA-N	420.414	0.361	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(COC(C)=O)CCC[C@](C)(CO)[C@H]1C[C@H]3O	140956926	RWHHIVPLJARAFR-CXNPNJGXSA-N	408.491	0.582	30	1	HCEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2C[C@H](CO)O3)no1	219431744	QJCRHKLPALMUHC-SPLOXXLWSA-N	408.414	0.958	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)C(C)C)C[C@H]1O)[C@H](C)[C@H]2O	238758534	XNKSZCMCQDNEJE-GDFCBHTLSA-N	410.463	0.981	30	1	HCEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]3(C)CC[C@@H]12	2356384272	NQBYUJUKDCQZBE-KMHIHNTDSA-N	410.463	0.180	30	1	HCEF	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(COC(C)=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	85960123	XWWFTENYYLOSHV-HSHKWXQGSA-N	406.431	0.823	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O)CC[C@@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1=O	2356647780	GNTQYDMQNLYENY-HNMFYPSRSA-N	414.495	0.038	30	1	HCEF	
C#CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]21	2356828945	IMVMZDCYEBJCGT-QTVXIADOSA-N	413.421	0.628	30	1	HCEF	
COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	17260911	MSADRBPTGSPSRW-JXSMBQFASA-N	414.443	0.830	30	1	HCEF	
O=C(C=CCCCCCCCCCO)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@@H](O)[C@H]2O	2356403271	DQJCNOUNYPRLKJ-GQFKRECVSA-N	411.495	0.479	30	1	HCEF	
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O	653853393	XKGTXFGCMPVVQJ-JWQSXIGZSA-N	403.442	0.563	30	1	HCEF	
C=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@@]3(CO3)[C@H]21	2356781443	BEGUJSCBLYPBDB-FKWDMSNESA-N	418.398	0.918	30	1	HCEF	
NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1	29339581	VAMKRRDOEWLXEY-OALUTQOASA-N	411.506	0.838	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](O[C@H](C=O)CO)n1cnc3c(N)ncnc31)O2	587392593	ZWIMCBXSICYHOT-GFGOEQTCSA-N	412.406	0.408	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4cn[nH]c4cc3[nH]2)cc1	586940417	PXHLYIPVKBKCQZ-UHFFFAOYSA-N	409.431	0.906	30	1	HCEF	
N#C[C@H](Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219323656	JYCKJIYGTBLGHE-NYUBLWNDSA-N	415.513	0.631	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CCC[C@@]1(C)O[C@H]21	2356596608	OAVLJKJOAQWGEG-XHHNFTPISA-N	422.430	0.585	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356625331	JKSNODFCXOKEGT-HMEIVFMRSA-N	422.430	0.731	30	1	HCEF	
C=C[C@@](C)(CC=C[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356735783	QRGRNEUSNHIAOU-SJAVCUOBSA-N	416.511	0.403	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@@H]2O	95919437	MOEKVDYJSLTUSU-MTHVCPHUSA-N	404.459	0.541	30	1	HCEF	biogenic,in-vitro
C=C1[C@H]2C[C@@]3(C(=C[C@@H]2O)[C@@]24CO[C@@]3(O)[C@H](O)[C@@H]2C(C)(C)CC[C@@H]4OC(C)=O)[C@@H]1O	2356580956	FVWUMQGTOQVUIL-SPJILHSASA-N	406.475	0.658	30	1	HCEF	
C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356582855	ZJORHKDLSPRMKY-WFIZBNAKSA-N	400.512	0.574	30	1	HCEF	
CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1	34800752	LECBEOPAWWJJKS-KSVNGYGVSA-N	416.482	0.555	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1	95797906	ZIMAPJFGDORBSC-KCZVDYSFSA-N	405.454	0.891	30	1	HCEF	
C=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)C[C@@H]3OC(=O)[C@@H](C)[C@@H]3C[C@H]12	2356690065	KTNBVDHNGFHRCF-ZFBJVMLESA-N	412.479	0.116	30	1	HCEF	
N#C[C@@H]1CCCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1	48998891	JJXQTOFJXGYISU-INIZCTEOSA-N	419.917	0.828	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC4CCC4)C3=O)N1C[C@@H]1N[C@H]12	253634485	OLKBKRFTPKEWSU-DBHUXMBNSA-N	403.435	0.207	30	1	HCEF	
Cc1c(C(=O)N2CCC(O)(C3(C#N)CC3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857605087	WZHFPKKMCCCJPI-UHFFFAOYSA-N	407.434	0.788	30	1	HCEF	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=C(C(C)=O)C(C)=O)OC(C)=O	27077537	NESSALHLFUWYOZ-OKZBNKHCSA-N	400.380	0.449	30	1	HCEF	
C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(O[C@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)O1	28712048	VNNLNRPAIDMNEB-WPPLHGJESA-N	404.371	0.558	30	1	HCEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C	95700798	UGXKLSUPAKEXSI-WFXMFSGNSA-N	410.536	0.749	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](O)C(C(=O)OC)=CCC[C@]1(C)O[C@@H]21	2356596606	OAVLJKJOAQWGEG-PQFOANSLSA-N	422.430	0.585	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H]3OC(=O)O[C@]3(CO)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	2356760592	XNSQXEYGZOWTDK-JMLHJOOUSA-N	406.387	0.407	30	1	HCEF	
C=C[C@@](C)(CCC(=O)C(C)=CC(C)=CC(C)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356855747	RSXJFVWQYWKGEP-WMDQAZIPSA-N	412.479	0.579	30	1	HCEF	
CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)C1	13804618	IAENNQHKVZEBQT-MRXNPFEDSA-N	413.496	0.982	30	1	HCEF	
C=C[C@H](C)Oc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O	29327683	NPJOESZGNITILE-VINJSMMGSA-N	421.446	0.071	30	1	HCEF	
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	254042326	DRVTZGRVLXWICM-OQWZZLIHSA-N	408.495	0.947	30	1	HCEF	
CCO[C@@H]1C[C@@]2(O)[C@H]([C@@H](OCC)O1)[C@@]1(CO)O[C@H]1[C@H]2OC(=O)c1ccc(O)cc1	2356391951	JFTBABVMZDWMMW-BGMRAPHESA-N	410.419	0.554	30	1	HCEF	
C=C1[C@H]2CC[C@@H]3[C@@]45C(=O)O[C@@](O)([C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@@H]1O)[C@@H]2O	2356445871	RIGOPXZOWRKRQX-BPUOTBROSA-N	422.474	0.265	30	1	HCEF	
Bc1cc(C(=O)Nc2c(C)cc(C#N)cc2C(=O)NC)n(-c2ncccc2Cl)n1	2356768311	NULLBHHXBTTYFC-UHFFFAOYSA-N	406.642	0.971	30	1	HCEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@@H]1O[C@H](O)[C@@H]4[C@](C)(COC(C)=O)CC[C@H](OC2=O)[C@]4(CO)[C@H]13	2356658054	DESAYGPOWNGKKW-LKIPOXNOSA-N	420.458	0.739	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cccc(O)c1O	59773263	FCARTXFTNXJKAO-GUHCDVNMSA-N	418.398	0.173	30	1	HCEF	
C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)[C@](O)(CO)[C@H](O)[C@H]1O	299824138	AOFSOKCCOSPZSP-PJJTYRBESA-N	410.507	0.988	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)[C@H](O)[C@@H]4C(C)(C)CCC[C@]4(C=O)[C@@H]2[C@@H](OC(C)=O)C[C@H]1[C@H]3O	2356445454	BYGVYMRAJQMABP-SUDSUQDJSA-N	404.459	0.996	30	1	HCEF	
C=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2[C@@H](C=O)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(=CC)CO	2356752797	SJDLIJHKRINTTQ-VAMIYIBTSA-N	410.463	0.539	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(Br)C(=N)C3=O)N1C[C@H]1[C@@H]2N1C	101264619	YNLDKVFFHNLESG-NEDRXHRUSA-N	413.228	0.073	30	1	HCEF	
Cn1c(=C2C=CC(Cl)=CC2=NC(=N)N)ccc1=C1C=CC(Cl)=CC1=NN(N)N	377811240	OGMZYOFYPPJZPU-UHFFFAOYSA-N	417.304	0.451	30	1	HCEF	
O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O	13783508	SYDNPHFWTKACIZ-LEGAYEGOSA-N	402.399	0.467	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95700303	GRGKGKAZGUFMOE-NNFUDEMPSA-N	417.506	0.902	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710002	ZPAFILCYYPLBNU-ZRGWGRIASA-N	417.506	0.902	30	1	HCEF	
CN1C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@H](NCCN2CCOCC2)N(C)C1=O	100930470	BTKFDERAWLWISS-TYFAACHXSA-N	400.479	0.657	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]2[C@H](O)C[C@H]1[C@@H]3OC(C)=O	2356781545	IUTQENBSCNDASJ-RJNNIKKISA-N	420.458	0.737	30	1	HCEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCCCC)[C@H](O)[C@@H]3O)c2n1	26728551	WWKUVWQDKNVTDS-NARAOEGZSA-N	416.482	0.486	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4c(cc3[nH]2)OCO4)cc1	586940579	XWZQNBIZQXGNTM-UHFFFAOYSA-N	413.415	0.758	30	1	HCEF	
CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@H]3CO3)O[C@H]12	169321576	XUIVQOVWUKSBPP-WIOLGKPVSA-N	412.479	0.343	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC4CCC4)C3=O)N1C[C@@H]1N[C@H]12	169310837	OLKBKRFTPKEWSU-BDPNPCRPSA-N	403.435	0.207	30	1	HCEF	
CC1(C)OB(c2ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)OC1(C)C	170066164	QCMRLXGPAVYMQC-UHFFFAOYSA-N	410.286	0.737	30	1	HCEF	
COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)o2)c(F)c1	1857580240	ARJXRYFNKZIMJA-MRXNPFEDSA-N	402.400	0.955	30	1	HCEF	
COC(=O)CC=C[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	1857623057	JOOFLNOPMODRHL-UALBMVJTSA-N	417.455	0.357	30	1	HCEF	
C=CCN(C)C(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]12	2356836909	LEZBOCCZBUUWLQ-FVTGEYKSSA-N	405.476	0.233	30	1	HCEF	
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C=C1C(=O)O[C@H]2C=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)CC[C@@H]12	2356778785	DMRCRRQHOSAUMP-DBYLICGGSA-N	410.463	0.346	30	1	HCEF	
C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F	26742874	OPORFKICZPKYPO-SYZFGPMRSA-N	409.410	0.116	30	1	HCEF	
CC(C)(C)[C@H](NC(=O)[C@@H](C[C@@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O	26937320	XJXBTXINGWHTHD-ISWURRPUSA-N	405.495	0.680	30	1	HCEF	
CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1	95867139	RPFGCVKQQLZDTH-XPNTWCBSSA-N	418.497	0.806	30	1	HCEF	
COc1cncc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586940374	OEEZAMPHYKLOAF-UHFFFAOYSA-N	400.420	0.433	30	1	HCEF	
C=C[C@](C)(O)C[C@H](C=C(C)CC[C@H](O)C(=C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630951	LODOXLBZQHCHJY-BNGGPYSISA-N	416.511	0.162	30	1	HCEF	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@H](O)[C@]3(O)OC2	15196347	JMCGQPHJXFUMBU-PDGHQKIXSA-N	406.475	0.948	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95700296	GRGKGKAZGUFMOE-YKTARERQSA-N	417.506	0.902	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)CN)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O	101675922	PCOSEMBZPNEVNP-MXCIGNGLSA-N	419.474	0.093	30	1	HCEF	
CC1=C2C[C@@H](C(C)(C)O)CC[C@@]2(C)C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC1=O	2356464503	LVIJYDSIBAIOBY-YCIJSAPHSA-N	412.479	0.163	30	1	HCEF	
CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@]2(O)[C@H](O)O1	2356718613	AWAFQUDYYMTSLY-HKBOAZHASA-N	416.382	0.940	30	1	HCEF	
CCCN1C(=O)CC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O	26171402	MZGWCUBVECVEFC-GJZGRUSLSA-N	407.492	0.873	30	1	HCEF	
COC1=CC2(C=C(OC)C1=O)[C@H](CO)[C@H](c1ccc(O)c(OC)c1)O[C@H]2[C@H](O)CO	2356644671	PKAFILSFKQEGRU-ZALBTGBISA-N	422.430	0.432	30	1	HCEF	
COCCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38145043	BLKGCBHORBGPFK-UHFFFAOYSA-N	403.464	0.927	30	1	HCEF	
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	146808404	FNPFTUHOMQHZEV-AAXPOBNFSA-N	412.479	0.116	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1	238771945	XGBLAAVKNYADBQ-XBYPWPIDSA-N	412.479	0.585	30	1	HCEF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](F)C4=CC(=O)CC[C@]43C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO	253637196	SCOIMIZQNDXTMD-HQGQNLHJSA-N	414.445	0.793	30	1	HCEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	2356599915	QOACIQGUSJYCHL-HXFNLFDNSA-N	420.502	0.869	30	1	HCEF	
C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC)=C31)O2	2356710184	QWBLTCODGSIAOX-VVHHDAOASA-N	410.419	0.243	30	1	HCEF	
N#Cc1c(-c2ccccc2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1O	299814499	KPMVLRUNOSMDBY-QGHZAEEISA-N	415.427	0.306	30	1	HCEF	
CC(=O)OCCN(C1=NCCN1)/[N+](C=c1ccc(=C=N)cc1)=C/c1ccc(C#N)cc1	136820397	KVWHGYYIMDBGKO-OGLMXYFKSA-N	415.477	0.087	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)CC[C@@H]12	2356778786	DMRCRRQHOSAUMP-FPEAHSRDSA-N	410.463	0.346	30	1	HCEF	
COCc1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=S)Nc2cccc(C#N)c2)nn1	2356874648	YXPIRPBOPNQKOY-VQHPVUNQSA-N	400.464	0.990	30	1	HCEF	
O=C(O)CN[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3[C@@H]1N2CC4	2356863491	VGNMYRAKAXBEBI-AZLBVHPRSA-N	410.455	0.309	30	1	HCEF	
O=c1[nH]c2cc([N+](=O)[O-])ccc2n(N/C(O)=N/S(=O)(=O)c2ccccc2)c1=O	26579648	UGKRMXYGQVGQNM-UHFFFAOYSA-N	405.348	0.444	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(C)=O)O2	95725810	BBBPVCDYJBVAHN-CLCXKQKWSA-N	403.479	0.778	30	1	HCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C=CC)[C@H]12	2356726088	WNDZOMQRKSAZFN-DWHCHUBUSA-N	422.430	0.631	30	1	HCEF	
COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(N)=O	6497785	RGOAXPRUDQKHFG-STAOVSRYSA-N	409.414	0.536	30	3	HCEF	
CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339295	ORQDRKDGSSPNQA-WMLDXEAASA-O	405.431	0.786	30	1	HCEF	
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NC2CCCCC2)CC1	49033411	RXDBKPZJLRSBKN-QGZVFWFLSA-N	408.572	0.500	30	1	HCEF	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	53683113	FBVFDKBCZLMLQT-PPCMOIRNSA-N	422.515	0.044	30	1	HCEF	in-vivo
COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCOCC4)C[C@H]23)cc1	95866293	JBQIZOWLONRIIW-KCZVDYSFSA-N	412.486	0.609	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2	101455919	PIEODUHIXJYOBG-VPKUEDJQSA-N	406.475	0.946	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1C(=O)[C@@]3(O)[C@@H]2O	2356522036	UUKHUGIBACRBTD-UTQJPJHWSA-N	418.486	0.932	30	1	HCEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2356599917	QOACIQGUSJYCHL-SNZKZZEUSA-N	420.502	0.869	30	1	HCEF	
CN1C(=O)C(C(=O)[C@]2(C)[C@H](C=CCO)C=C[C@@H]3C[C@H](CO)CC[C@@H]32)=C(O)[C@@H]1CO	2356718440	WDOJQPRSZFSILE-GTTYDDTLSA-N	405.491	0.966	30	1	HCEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	59065391	DYVHOWCHNAWQBM-YBBILEQGSA-N	410.419	0.082	30	1	HCEF	in-vitro
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	95909406	MJSUVEADTASQDQ-ZEKJDWQUSA-N	412.479	0.729	30	1	HCEF	biogenic,in-vitro
COC(=O)CC=C[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1O)OC	1857623058	JOOFLNOPMODRHL-XYYQMEIKSA-N	417.455	0.357	30	1	HCEF	
CC(=O)OCC1=C2[C@H](OC(=O)[C@]3(C)CO3)CC(C)=CC(=O)C[C@]3(C)O[C@@H]3[C@@H]2OC1=O	2356482474	OAERNLBCKKTKJD-WOUGYZGKSA-N	420.414	0.939	30	1	HCEF	
NCCCCCNC(=O)CCC(=O)N(O)CCCCCN(O)C(=O)CCC(=O)O	2356715440	WYJBRAYCUYLRLL-UHFFFAOYSA-N	418.491	0.483	30	1	HCEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3cn(C)c4ccccc34)CN12	2356827757	IPCGLLFTYQXSRA-WAOWUJCRSA-N	407.518	0.739	30	1	HCEF	
CNCCNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356849352	PVKYDKJBFSLTGW-GMPGMJKSSA-N	418.538	0.963	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@@H]2C1	2356465518	XGBLAAVKNYADBQ-CUEWRMMESA-N	412.479	0.585	30	1	HCEF	
COC(=O)C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@]2(O[C@@H](C)C[C@H](O)[C@@H]2O)O1	200015667	FCQDOFMWLSTZJE-SZXKUEQVSA-N	418.398	0.647	30	1	HCEF	
C[C@]12CC[C@H](O)C[C@@H]1C[C@H]1O[C@]13[C@@H]2[C@@H](O)C(=O)[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@]13O	2356544712	ACXJWHRFZUSCNC-GGIRMFFCSA-N	418.486	0.885	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C=C(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@H]1C2(C)C	2356562899	IOZAANSUHQTFSW-SQFAZQHSSA-N	406.475	0.501	30	1	HCEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@@H](O)[C@@H]1O	29408702	DJOLZUMDTLSSJV-ZKNHNOBHSA-N	412.450	0.016	30	1	HCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@@]23C[C@@H](CC[C@@H]2[C@@](C)(O)[C@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@](C)(O)C3	255196785	ASDPUXKPNOGLSZ-ZORQPCIUSA-N	410.507	0.756	30	1	HCEF	
O=C(NO)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1ccccc1	1857641564	ZYYGTZRKOSQEQU-MRXNPFEDSA-N	407.423	0.846	30	1	HCEF	
CO[C@]12C(=O)c3c(c(C)c4cccc(O)c4c3O)C[C@H]1[C@H](O)C(=O)C(C(N)=O)=C2O	2356341456	PQMUWTYDIKEEMT-QYAMTVPHSA-N	413.382	0.541	30	1	HCEF	
CC(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2C	2356543178	LZALOOWTGZEYLC-RXZUBHHCSA-N	412.479	0.019	30	1	HCEF	
CC(C=C[C@]1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1O	2356689891	DMBDZHVALRXOEF-DQMRONCHSA-N	420.458	0.300	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95700301	GRGKGKAZGUFMOE-IUVQAAGXSA-N	417.506	0.902	30	1	HCEF	
COC(=O)C/C=C/[C@H](C)[C@H](C=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)OC	299813901	JOOFLNOPMODRHL-YUXBBZLPSA-N	417.455	0.357	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356598473	QXUMXWSVIVBWAV-SBMRPIKASA-N	422.430	0.778	30	1	HCEF	
CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356860388	UESHIJVPTCIOBZ-KAMOUCKXSA-N	418.538	0.819	30	1	HCEF	
C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCC(C)C)C(=O)[C@@]1(CO)CO1	15152212	XMRSQXUAYNXWEE-XGHQBKJUSA-N	412.527	0.851	30	1	HCEF	biogenic
COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(C)(=O)=O	169697519	CIFIUOLPDLVUBV-UHFFFAOYSA-N	403.464	0.797	30	1	HCEF	
Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1	263621088	UGVOWFLXYXPRQV-OAHLLOKOSA-N	411.509	0.114	30	1	HCEF	in-vitro
C=C1C(=O)[C@@]23[C@@H](O)C[C@H]4[C@@]5(CCC[C@@]4(C)CO[C@@H]5O)[C@H]2[C@H](OC(C)=O)C[C@H]1[C@H]3O	195517862	NQZSVTDLNDFMMM-KPSFPWFYSA-N	406.475	0.946	30	1	HCEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)CN(C)C)C[C@H]23)cc1	95875572	ANSRUPVIDFXLMK-CQOQZXRMSA-N	412.578	0.912	30	1	HCEF	
C#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)c(Cl)c2C1=O	13760118	ZTWJLAPDUDLKHZ-CQSZACIVSA-N	418.881	0.341	30	1	HCEF	
Cc1ccc(S(=O)(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1	48998687	FGYLXROUQQFHPG-MRXNPFEDSA-N	423.564	0.749	30	1	HCEF	
C=C(CO)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356625330	JKSNODFCXOKEGT-HHPJUYRJSA-N	422.430	0.731	30	1	HCEF	
COC(=O)C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	2356734922	JFPLMYGECRJMOY-XSXHMXBXSA-N	404.371	0.895	30	1	HCEF	
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@]3(O)OC2	2356754257	QEEKWUGVLLUBQB-LGNYKZPZSA-N	406.475	0.946	30	1	HCEF	
C=C1[C@@H]2C(=O)C[C@H]3[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O	96903650	XNEVKRBXUHLYDL-YLRRAFMMSA-N	408.491	0.579	30	1	HCEF	
C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12	255224052	KTNBVDHNGFHRCF-AAUGAYGCSA-N	412.479	0.116	30	1	HCEF	
C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N	299836328	YPFUNVVIUAWVOX-PSLIRLAXSA-N	401.250	0.157	30	1	HCEF	
C=C[C@@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356445668	JQVQMIABESRMFA-CPZQJQDXSA-N	410.463	0.203	30	1	HCEF	
C=C[C@](C)(CC/C=C(\C)CC[C@H](O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	36374535	YMBIFCWAAQZSSV-SCNAZFEJSA-N	418.527	0.386	30	1	HCEF	biogenic,in-vitro
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	96903259	OJUPVBIXFGJPEJ-HUIAWTKHSA-N	408.491	0.579	30	1	HCEF	
C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356613213	DCKQBSRRWHRWQR-INYPMSGASA-N	400.512	0.573	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	238780381	UGIAYRYHEATYSR-MDXYCKEVSA-N	406.475	0.946	30	1	HCEF	
C#CCOc1ccc(C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	45338653	ONSLZBDHTXNFTN-MIUGBVLSSA-N	414.410	0.108	30	1	HCEF	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O	169371549	NESSALHLFUWYOZ-SQNIBIBYSA-N	400.380	0.449	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C(\C)CC[C@@H]12	238759006	DMRCRRQHOSAUMP-XSKJHMKKSA-N	410.463	0.346	30	1	HCEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCC[C@](C)(CO)[C@@H]1[C@H](O)[C@@]3(O)OC2	2356531577	DUFZUOBYDABFEL-MRWZMEKRSA-N	406.475	0.948	30	1	HCEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(C)=O	2356781542	IUTQENBSCNDASJ-MJPZJTNISA-N	420.458	0.737	30	1	HCEF	
CC(C)C(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H]2N[N])[C@H](O)[C@@H]2O[C@@]21C	2356861370	UIFCEILKFFBUQB-CPSAJTAXSA-N	424.409	0.420	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95714483	FHGUGJSHYZRSAF-QCUYGVNKSA-N	403.479	0.512	30	1	HCEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)CN(Cc1ccccc1)C(=O)[C@H]1CCCCN1	26571937	DXADJRJFWHLBQO-ZWKOTPCHSA-N	416.526	0.104	30	1	HCEF	
C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)([C@H]1O)[C@]1(O)OC[C@]32[C@@H](O)CCC(C)(C)[C@H]2[C@@H]1O	238742570	GPEGTSAHBPPFTF-JMTGKQADSA-N	408.491	0.738	30	1	HCEF	
C=CC(C)(C)c1cc2cc(OC)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2oc1=O	15120942	USJIZVPRNYRDEY-ILRSOXBSSA-N	422.430	0.444	30	1	HCEF	endogenous,in-man
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@H]12	27441476	XUIVQOVWUKSBPP-WZARTEJKSA-N	412.479	0.343	30	1	HCEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@@H](N)Cc1ccccc1	28110462	MTDWDHPDZOTCDE-GJZGRUSLSA-N	405.458	0.983	30	1	HCEF	
NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CS	48999211	XLQFEMHQUPMADO-HOTGVXAUSA-N	414.491	0.061	30	1	HCEF	
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356613214	DCKQBSRRWHRWQR-WHTNJCAISA-N	400.512	0.573	30	1	HCEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95700304	GRGKGKAZGUFMOE-JEWRLFTDSA-N	417.506	0.902	30	1	HCEF	
C=C1C(=O)O[C@@H]2CC=C(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC=C(C)C[C@@H]12	2356688454	AQMULKSDWHHKEE-FPEAHSRDSA-N	410.463	0.346	30	1	HCEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)[C@H]12	3926287	UBKXWMMCKUAYBN-BIMULSAOSA-N	415.497	0.129	30	1	HCEF	
CC(C)c1nn(C)c2c1[C@H](c1cc(B3OC(=O)CN(C)CC(=O)O3)cs1)NCC2	962925296	YTKYXSGVTLXNOH-IBGZPJMESA-N	416.312	0.567	30	1	HCEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700784	UGXKLSUPAKEXSI-FPXQBCRKSA-N	410.536	0.749	30	1	HCEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCS)C3=O)N1C[C@@H]1[C@H]2N1C	101245119	ZWCAOSUZNHJYLF-XLHUABLHSA-N	408.480	0.092	30	1	HCEF	
CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#CCO	38145079	QLFFOGIKSLXCOV-UHFFFAOYSA-N	403.460	0.740	30	1	HCEF	
CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	40499143	QGTZYWHKSXJWLY-GCJKFXRWSA-N	412.479	0.533	30	1	HCEF	
C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@@]1(O)[C@@H]1CC[C@@]3(O)C[C@@H](O)CC[C@]3(C=O)[C@H]1C[C@H]2O	2356761820	FMCCZSFBYFYVDN-VATARIBJSA-N	420.502	0.869	30	1	HCEF	
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1C	1642595	NMHXNOKAKZGUQM-COWMOVNHSA-N	420.443	0.833	30	1	HCEF	
CCn1c2ccccc2c2cc(/C=N/O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc21	40548071	WNVCLPFFIHZHDN-CVDPYORASA-N	400.431	0.965	30	1	HCEF	
O=C1c2nc(N3CCOCC3)ccc2CN1C/C(O)=N/CCCN1CCOCC1	82083837	FUCRTEGSKALHAH-UHFFFAOYSA-N	403.483	0.553	30	1	HCEF	
CNC(=O)c1c(N)n(C2CCOCC2)c2nc(C#C[C@@](C)(O)COC)ccc2c1=O	96168458	USNWADHMHCNMLD-OAQYLSRUSA-N	414.462	0.439	30	1	HCEF	
CC(C)CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	254042329	DRVTZGRVLXWICM-WWEFPCDHSA-N	408.495	0.947	30	1	HCEF	
C=C1C(=O)O[C@@H]2C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC=C(C)CC[C@@H]12	255251721	OEDNDLHBXUIYOG-FUWVYMFLSA-N	410.463	0.347	30	1	HCEF	
CC1(C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1	1581181	QRELBCVFRNDZJZ-CIPNSKCISA-N	419.847	0.456	30	1	HCEF	
COC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12	5493918	NSIRNQSLFSCWOL-OAHLLOKOSA-N	421.523	0.779	30	1	HCEF	
Cc1cccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c1	29124830	VZPSEYRLEHWXJI-HOTGVXAUSA-N	419.486	0.437	30	1	HCEF	
CC(C)(O)C#Cc1ccc([C@H]2[C@H]3CN(S(C)(=O)=O)CCCCN3[C@H]2CO)cc1	95877127	YEHATWKIPRQBPF-AABGKKOBSA-N	406.548	0.993	30	1	HCEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O	169322115	DGUOEMCUTWLIGZ-YMPJLZLPSA-N	410.430	0.502	30	1	HCEF	
CNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1	169691884	MSAMOLSWKCIQNX-RGVLZGJSSA-N	400.416	0.890	30	1	HCEF	
Cc1ccc(OC[C@H]2O[C@@H](n3c(N)c(C#N)c4c(N)ncnc43)[C@](C)(O)[C@@H]2O)cc1	96910286	UJZQBYLLNPKTJY-PRLQIQRYSA-N	410.434	0.864	30	1	HCEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O	102783483	UDOQTYDWKGQXFY-FTOXJWSDSA-N	406.475	0.948	30	1	HCEF	
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]4(C)[C@H]2CC(=O)[C@H]1[C@@H]3O	2356393042	XNEVKRBXUHLYDL-KFWXFYSISA-N	408.491	0.579	30	1	HCEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(CSCC4CC4)C(=N)C3=O)N1C[C@@H]1N[C@@H]12	100801470	QQQOFHSQOQOCKT-HSVDZBDXSA-N	420.491	0.522	30	1	HCEF	
COC1=CC2(C=C(OC)C1=O)[C@@H]([C@@H](O)CO)O[C@H](c1ccc(O)c(OC)c1)[C@H]2CO	473104888	PKAFILSFKQEGRU-GREUMRBKSA-N	422.430	0.432	30	1	HCEF	
C=C(C)COc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O	29333898	MRGNEGGNPPQEDJ-CBXIPVCZSA-N	421.446	0.073	30	1	HCEF	
COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1Br	72172204	VAMFIZYAMNUWGD-KWVOZSMZSA-N	417.252	0.273	30	1	HCEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95700307	GRGKGKAZGUFMOE-WFXMFSGNSA-N	417.506	0.902	30	1	HCEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)COc1ccccc1	29549343	XMQKQZXFPKYGLL-IRXDYDNUSA-N	401.488	0.693	30	1	HCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](CO)O[C@H](C=O)n1cnc3c(N)ncnc31)O2	587389383	HYCKTOSFHCAHON-QLFBSQMISA-N	412.406	0.408	30	1	HCEF	
C=C(C)[C@@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H](OC(C)=O)C(=C)C	2356418874	ZJRJGAUGFAKVDQ-VMJIZDNZSA-N	416.467	0.464	30	1	HCEF	
O=C(/C=C/c1ccc(O)c(C[C@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)c1O)c1ccc(O)cc1	238740643	QRXMETOOCJOASL-JNGCUGFHSA-N	418.398	0.042	30	1	HCEF	
C/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	238788620	ZUXDAUFWFOCRLZ-WOLSKRRNSA-N	412.479	0.019	30	1	HCEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356613212	DCKQBSRRWHRWQR-GOFDXPFWSA-N	400.512	0.573	30	1	HCEF	
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC1=C(O)C(=O)[C@](O)(CO)[C@H](O)[C@H]1O	2356728169	AOFSOKCCOSPZSP-UWGHSCAWSA-N	410.507	0.988	30	1	HCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	30726913	ZFFQDPLDTMMAKO-PORRQQDQSA-N	420.414	0.361	30	1	HCEF	in-vitro
C=C1[C@H](O)[C@]23C[C@]14OC(C)(C)O[C@H]4C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238768770	UCBKRGYKXGZHIN-OQIWFVMMSA-N	418.442	0.767	30	1	HCEF	
CC(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C=C(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	2356562900	IOZAANSUHQTFSW-XENNJRKJSA-N	406.475	0.501	30	1	HCEF	
CC(C)CCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1)[C@@H](C)O	26990400	WZMUILWAFUNIJK-VWFIUDSGSA-N	414.543	0.930	30	1	HCEF	
COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1	40913458	MOFHEJYRFDDJMD-RNUUNTDPSA-N	413.448	0.836	30	1	HCEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1	64553860	KZHXFLLBTVQFGL-SZMVWBNQSA-N	410.478	0.140	30	1	HCEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=C)[C@@H]2C1	2356465521	XGBLAAVKNYADBQ-PGGSQSNRSA-N	412.479	0.585	30	1	HCEF	
CC=C1C[C@@H](COC(C)=O)[C@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356573797	AONBPVHVHYWJNZ-FVJLSDCUSA-N	423.462	0.553	30	1	HCEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]12	238739707	QTJHMWUKJJQOAY-UDTPUXAFSA-N	418.442	0.991	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CCC(=C)[C@H]21	2356506885	RADNULJRFQPYPO-UZZQVRAISA-N	410.463	0.036	30	1	HCEF	
CC(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C1C[C@]2(C)C(=CC1=O)CCC[C@H]2C	2356519796	PIMHJPFWJXRTGP-UYCGCLRLSA-N	410.463	0.372	30	1	HCEF	
C=CCNC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc([N+](=O)[O-])cc21	6040960	FCADPKUVKYHBJO-CYVLTUHYSA-N	404.452	0.585	30	1	HCEF	
O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O	14777806	YNWXJFQOCHMPCK-FSPVWKDJSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
C=C[C@H]1COC(=O)[C@H](C=O)C[C@@H](O)[C@@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C1	95486290	GHETVSSMTGSUKR-ZHCJQAHYSA-N	410.419	0.107	30	1	HCEF	biogenic,in-vitro
O=C(/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O	14777808	YNWXJFQOCHMPCK-HLXAVTIKSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
CC(=O)O[C@@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	40499144	QGTZYWHKSXJWLY-UWGJFZSGSA-N	412.479	0.533	30	1	HCEF	
CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O	141035527	GNTQYDMQNLYENY-OXVWKNLJSA-N	414.495	0.038	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)[C@H]21	2356392642	KOPXWIMKXSMOBB-WMCCTCLGSA-N	410.463	0.036	30	1	HCEF	
CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1=O	2356647777	GNTQYDMQNLYENY-GATOSUTMSA-N	414.495	0.038	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)CO)CC(=C)[C@@H]1[C@@H](OC(C)=O)C=C(C)[C@H]21	2356692957	QTJHMWUKJJQOAY-XGXHKTLJSA-N	418.442	0.991	30	1	HCEF	
COC(=O)C[C@H]1CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@]2(O[C@@H](C)C[C@H](O)[C@@H]2O)O1	83923340	FCQDOFMWLSTZJE-BUCGVPBISA-N	418.398	0.647	30	1	HCEF	in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F	17215934	SAMABCWQYTYQMG-IVZWLZJFSA-N	418.274	0.273	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12[C@@H](O)O[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	136974439	WASCTSNYBVCLTC-SOQLEOGNSA-N	422.474	0.265	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12	2356375831	INQCOEAMYYNELI-JJTCZQRDSA-N	400.512	0.571	30	1	HCEF	
C=CCn1cc(CSC[C@H]2CN(Cc3c[nH]c4c(=N)[nH]cnc34)C[C@@H]2O)nn1	1857602259	ROJBUFVFGMELNB-HIFRSBDPSA-N	400.512	0.874	30	1	HCEF	
CCN(Cc1ccccc1)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N	13560233	NXFYJBBPKMHISJ-LTIDMASMSA-N	403.483	0.293	30	1	HCEF	
CC(=O)NCCNC(=O)c1nc(C#N)c2ccc(=O)n(Cc3ccccc3)c2c1O	169710979	XPLNESWJECRTKS-UHFFFAOYSA-N	405.414	0.888	30	1	HCEF	
CC(C)c1nn(C)c2c1[C@@H](c1cc(B3OC(=O)CN(C)CC(=O)O3)cs1)NCC2	962925314	YTKYXSGVTLXNOH-LJQANCHMSA-N	416.312	0.567	30	1	HCEF	
COc1cc(C=C2CC[C@@H](C)CC2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356488511	PDEJDFLOPYFFSW-NOBVGFOOSA-N	408.447	0.646	30	1	HCEF	
C=C[C@@](C)(O)CC=C[C@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356497635	UBWUZHMCADSLDT-CAIBBVBQSA-N	416.511	0.403	30	1	HCEF	
NCCCNCCCCNC(=O)SCC(=O)NCCCCCCN=C(N)N	26733157	VPOBCEOCQCNLBJ-UHFFFAOYSA-N	403.597	0.098	30	1	HCEF	
CC(=O)OCC1=C(CCC#N)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2[S@](=O)C1	102915450	KXQOUFACXSICMS-QADWPORPSA-N	421.500	0.827	30	1	HCEF	
N#Cc1ccccc1N1CCO[C@H]([C@@H](O)C(=O)Nc2ccc3c(c2)CNC3=N)C1=O	117615260	GXXMWTWWTOOQLD-QZTJIDSGSA-N	405.414	0.718	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2C1	2356337127	WGTPPFZNEIDERF-YTPUILKISA-N	410.463	0.227	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21	13481343	GVRZCIYFKOQSQL-WPPYSRIZSA-N	416.382	0.187	30	1	HCEF	in-man
C=CC[C@@]1(C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OCOC2=CC1=O	205834923	HSHUXIJUAOGNGN-OMVIRPQXSA-N	424.446	0.057	30	1	HCEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(C(=N)N)cc3[nH]2)cc1	586940639	YVLLXMKYFGWWQX-UHFFFAOYSA-N	411.447	0.313	30	1	HCEF	
O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O	14777817	XQWFHGOIUZFQPJ-FSPVWKDJSA-N	418.398	0.173	30	1	HCEF	endogenous,in-man
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#CC4CCCCC4)nc31)[C@H](O)[C@@H]2O	299857143	CQKWAMOXAPOFOU-QKWCYAJMSA-N	424.505	0.829	30	1	HCEF	
C=C1CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	255198092	BEQMBEBSJOXAOZ-UWRNWCSGSA-N	412.479	0.116	30	1	HCEF	
Cn1nc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c(I)c1C(=O)O	587180030	CGTGPBNWGRIRNZ-UHFFFAOYSA-N	420.130	0.800	30	1	HCEF	
CC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714463	FHGUGJSHYZRSAF-MMMWYMCRSA-N	403.479	0.512	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O	238775966	YPLMIQNBXYBHSZ-WJYBCDSHSA-N	408.491	0.581	30	1	HCEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C4=C1N(CCP(=O)(O)O)CCCN4)[C@@H](C2)C3=O	587447675	CNJDPNFGIVZAES-HXPMCKFVSA-N	420.358	0.449	30	1	HCEF	
CC(=O)OCC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356348021	VSDQPXFTDJVJID-QKAVXHIFSA-N	423.462	0.553	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@H]12	2356375834	INQCOEAMYYNELI-XMJNGFRKSA-N	400.512	0.571	30	1	HCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CCC(=C)[C@H]21	2356506887	RADNULJRFQPYPO-WMCCTCLGSA-N	410.463	0.036	30	1	HCEF	
COCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)C4CCOCC4)C[C@@H]23)cc1	95866299	JBQIZOWLONRIIW-JAXLGGSGSA-N	412.486	0.609	30	1	HCEF	
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]12CCC[C@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2	5664315	JMCGQPHJXFUMBU-LOKBEEECSA-N	406.475	0.948	30	1	HCEF	
CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@H]12	27441482	XUIVQOVWUKSBPP-IROZBHJWSA-N	412.479	0.343	30	1	HCEF	
N#C[C@H](Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219319796	DYZTZKMZXIOJOY-NYUBLWNDSA-N	415.513	0.801	30	1	HCEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)CCC(=O)C(C)=C2C1	2356411516	RFPMNQJMSCFDTL-ZBULCNRBSA-N	410.463	0.372	30	1	HCEF	
C=C1CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)C[C@@H](C(=C)C(=O)O)C[C@H]12	2356582258	ZBLQOEZPBPYJFU-MQVKOMFHSA-N	412.479	0.441	30	1	HCEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21	15046752	GVRZCIYFKOQSQL-LXOVEFNVSA-N	416.382	0.187	30	1	HCEF	endogenous,in-man
C=C(CO)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356625332	JKSNODFCXOKEGT-XMQOSLDXSA-N	422.430	0.731	30	1	HCEF	
Cc1ccccc1NC(=O)[C@@H]1C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN1	29124867	PUTRSSYDGZNQQY-HOCLYGCPSA-N	419.486	0.437	30	1	HCEF	
C=CCn1c(Cc2csc(NC(=O)[C@@H]3CN(C)C(=O)NC3=O)n2)n[nH]c1=S	206311222	UYYJAHGLBOOHEU-VIFPVBQESA-N	407.481	0.910	30	1	HCEF	
CCCCCC(=O)CCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@@H](O)[C@@H]1O[C@@H]12	238774231	BDPGWFYYYPWIAE-IJNODYLNSA-N	409.479	0.170	30	1	HCEF	
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255209566	FNPFTUHOMQHZEV-MHMJNRRMSA-N	412.479	0.116	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12	2356553927	IGLQJWTUCUZHTP-KLHCYAGVSA-N	410.463	0.180	30	1	HCEF	
C=C1CC[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	2356727654	QSICJOYMTYAQST-KZBXMJHVSA-N	410.463	0.036	30	1	HCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=O)O[C@]12C	27555631	QGTZYWHKSXJWLY-XXGMXKHDSA-N	412.479	0.533	30	1	HCEF	
N#Cc1nc2nc(-c3nc(O)nc(O)c3I)[nH]c2nc1C#N	587182444	OTZXMJXTIRQNQT-UHFFFAOYSA-N	406.103	0.569	30	1	HCEF	
C=C1CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356559229	BEQMBEBSJOXAOZ-TYUWRKPSSA-N	412.479	0.116	30	1	HCEF	
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)OC	169355391	JOOFLNOPMODRHL-YKEQLUPESA-N	417.455	0.357	30	1	HCEF	
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(CO)[C@H]1C[C@H]3O	1857761742	CFJHCLVCQGXPBA-BCOSZGAKSA-N	408.491	0.725	30	1	HCEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(C)=O)O2	95725805	BBBPVCDYJBVAHN-DOXZYTNZSA-N	403.479	0.778	30	1	HCEF	
C=C1[C@@H]2[C@@H](O)[C@@H]3C[C@@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)[C@@H](O)C[C@H]1O)C3(C)C	2356622385	DWYYWZIXRWDUMZ-MVMWLMPHSA-N	410.507	0.681	30	1	HCEF	
O=C(C=Cc1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1O	2356628970	MZVNOJAOJRNZHT-XTSANDPQSA-N	418.398	0.214	30	1	HCEF	
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3CC[C@@H]12	7998585	DRVTZGRVLXWICM-UGGUKXIASA-N	408.495	0.947	30	1	HCEF	
O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)s1	28963513	SINFIJWJVFHMHP-UHFFFAOYSA-N	413.437	0.681	30	1	HCEF	
O=C1CN(CCN2CCCC2)C(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	40430588	NNRRRUSUKQHKGO-NRFANRHFSA-N	411.483	0.860	30	1	HCEF	
COC1=C[C@@H](O)C2=C(/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O)C1(F)F	473154889	MGYLTQDOBWOTOH-XBTPPMKOSA-N	400.374	0.952	30	1	HCEF	
CCCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	36176806	VAZUKUKQSVLTGE-QCUYGVNKSA-N	406.487	0.895	30	1	HCEF	
O=C1NC(=O)[C@@H](CN/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)S1	73219195	BNBFEKGWVNPIIT-MRVPVSSYSA-N	408.255	0.993	30	1	HCEF	
C=C(C(=O)O)[C@H]1C=C2[C@H](C)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]2(C)CC1	2356523672	AKZZXWNFVQXXFN-DEHPOCERSA-N	412.479	0.585	30	1	HCEF	
CC1(C)OC[C@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1	17376337	QRELBCVFRNDZJZ-WJOUQXRDSA-N	419.847	0.456	30	1	HCEF