smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)[C@@H](C)C(=O)O	29317499	NCRRVZWKRMMUSN-NQBHXWOUSA-N	322.361	0.966	30	1	DCEF	
O=C(NO)[C@H]1CCCN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1	38151304	ONHHOEXQJXSXKC-KKUMJFAQSA-N	317.389	0.876	30	1	DCEF	
C[C@@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)[C@@H](C)C(=O)O	29317506	NCRRVZWKRMMUSN-WZRBSPASSA-N	322.361	0.966	30	1	DCEF	
CC(=O)O[C@H]1[C@@H]2O[C@@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)O[C@@]3(C)CO	238761494	AVFUXCSVVLQAGL-BATXVRRLSA-N	322.357	0.761	30	1	DCEF	
C[C@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CCC3)C1=O	13556190	NDFNXXSIQYWLNF-LQABBHMDSA-N	315.329	0.997	30	1	DCEF	
C[C@]12C=CC(=O)[C@]3(C)[C@@H]1[C@@H](C=C1COC(=O)C[C@]13O)OC2=O	2356804605	ZHIHYYQOBIIYQJ-SPEJKDPOSA-N	304.298	0.298	30	1	DCEF	
NC(N)=NCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O	220762251	XURGXFHXZOAMFK-BCPZQOPPSA-N	304.350	0.323	30	1	DCEF	
CC(C)C[C@H](NC(=O)N1CCCN(C)CC1)C(=O)NCC#N	82065468	BBMVAAHCJMUTBF-ZDUSSCGKSA-N	309.414	0.388	30	1	DCEF	
N#Cc1cc(Br)c2[nH]c([C@H](O)[C@@H](O)CO)nc2c1	586894323	ZZCHQWBOHXHQOL-WCBMZHEXSA-N	312.123	0.584	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C([C@@H](CO)C(C)=O)=CC2=O	14615710	FRMFORADSNGXNE-QMMMGPOBSA-N	306.270	0.609	30	1	DCEF	biogenic
O=C(/C=C/c1cc(=O)[nH]c(=O)n1COCCO)c1ccccc1	28635637	AWWFGOHSLXDSNC-VOTSOKGWSA-N	316.313	0.399	30	1	DCEF	
CC(=O)O[C@@H]1[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@H]1C)O[C@]3(C)C=O	95635578	GSPFUBNBRPVALJ-RNEIGNNFSA-N	320.341	0.967	30	1	DCEF	in-vitro
O=C(NCCN=Cc1ccccn1)C(=O)NCc1ccccn1	2356824056	GRMDCECVYZBMPE-UHFFFAOYSA-N	311.345	0.328	30	1	DCEF	
O=C1N[C@@H](CS)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12	28654897	ABDMKDGWSLYMLS-STQMWFEESA-N	301.371	0.849	30	1	DCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]2N[C@@H]32)C1=O	29489018	VCDAVHJWFBAJMB-VXNVDRBHSA-N	317.301	0.409	30	1	DCEF	
CCN(CC)CCNC(=O)c1ccc(B2OCCCO2)cc1	195297663	IYQXVZARNKZJSB-UHFFFAOYSA-N	304.199	0.890	30	1	DCEF	
CC(=O)N(O)CCCS(=O)(=O)NC(=O)Cc1ccccc1	299858241	DMJRODZYRPZSDT-UHFFFAOYSA-N	314.363	0.303	30	1	DCEF	
N=C(N)N/N=C/c1ccc(-c2cccc(/C=N/NC(=N)N)c2)cc1	1772574985	ASAFZZGZCWCAQQ-VGENTYGXSA-N	322.376	0.988	30	1	DCEF	
C[C@@H]1O[C@@H](CC(=O)O)[C@@H](O)C2=C1C(=O)c1c(O)cccc1C2=O	2356703172	PZJYPLSCPDKCRN-GEAZHKBOSA-N	318.281	0.691	30	1	DCEF	
CC1=NN(c2ccc(OCc3no[n+]([O-])c3C#N)cc2)C(=O)C1	40390756	XJWMHTPUXKKCCW-UHFFFAOYSA-N	313.273	0.871	30	1	DCEF	
Cc1cc(O)c2c(c1)O[C@@]13C(=O)N(C)[C@H](CC=C1C2=O)[C@H]3O	100836111	SOHNEJINHDIELZ-BIZFCNDTSA-N	301.298	0.546	30	1	DCEF	
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)CO2	13555894	QVGXWXSJTIFIFC-UHFFFAOYSA-N	311.363	0.353	30	1	DCEF	
CSc1c(C(=O)Nc2ccccc2)c(N)n(N)c(=O)c1C#N	1858391	RWHOVEUNUBVGMP-UHFFFAOYSA-N	315.358	0.990	30	1	DCEF	
COc1ccc(CN[C@@H](CCCN=C(N)N)C(=O)O)cc1OC	13440156	QHQBLLAISBIVRN-NSHDSACASA-N	324.381	0.300	30	1	DCEF	
CN1O[C@H](OCC#Cc2ccccc2C#CCO)C[C@@H]1CO	169353930	ATRMWJCYIIYFJI-SJORKVTESA-N	301.342	0.353	30	1	DCEF	
N=C(N)NN=C1CC(=NNC(=N)N)c2cc3ccccc3cc21	263608815	UJQDRPLHEPIIAC-UHFFFAOYSA-N	308.349	0.618	30	1	DCEF	aggregator
C=C(C)[C@H]1CCC(=C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356649351	JPZGUGYVOUXHEX-OLHNTFIZSA-N	314.378	0.104	30	1	DCEF	
COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1	23461	SUEBJDNLBVTIQP-LLVKDONJSA-N	302.352	0.504	30	1	DCEF	
CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	112950587	STECJAGHUSJQJN-SFSMXDMGSA-N	303.358	0.918	30	1	DCEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)CN1CCOCC1	95897728	JHBWGQFQSSWMFS-INMHGKMJSA-N	315.373	0.198	30	1	DCEF	
CCCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O	95583770	LTKNPCBWFPJZHN-UHFFFAOYSA-N	319.231	0.548	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@@H](C)[C@@H]21	2356392471	COXQDQYOHKNGJS-ZOVXATLWSA-N	324.373	0.804	30	1	DCEF	
CC(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356396357	IXFZHHKHRVKVQM-HXXGYAJZSA-N	320.341	0.934	30	1	DCEF	
COC1=CC(=O)c2c(cc3c(c2O)C[C@H](O)[C@@](C)(O)C3)C1=O	13378775	QNFWEYHUDXOXHJ-LRDDRELGSA-N	304.298	0.512	30	1	DCEF	biogenic
CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1Cl	13763029	OFHZCJSZEUABAV-UHFFFAOYSA-N	310.162	0.811	30	1	DCEF	
CC1=CC(=O)N(CC(=O)c2ccc(C#N)cc2)S(=O)(=O)O1	653700789	KDBRIXOWSMBZML-UHFFFAOYSA-N	306.299	0.748	30	1	DCEF	
CCN(CC)CN1C(=O)/C(=N/NC(N)=S)c2ccccc21	33957425	UIOZUNJOVSPBME-FOWTUZBSSA-N	305.407	0.870	30	1	DCEF	
CC1=C(N(C)C)C(=O)c2nc3n(c2C1=O)CC[C@H]3OC(N)=O	5501317	RZDXIAMJZGKBKU-SSDOTTSWSA-N	304.306	0.638	30	1	DCEF	
OC[C@H]1O[C@H](OC2CCCCC2)[C@H](C[C@H]2CO2)[C@@H](O)[C@@H]1O	49068502	UMGKHHGSDLSCAF-QFEQQRJNSA-N	302.367	0.180	30	1	DCEF	
C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)NO	66079893	UECLKCDXMYXTJW-BXUZGUMPSA-N	321.377	0.830	30	1	DCEF	
CN1[C@@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	195343692	JEJREKXHLFEVHN-KDEOKCCVSA-N	319.357	0.022	30	1	DCEF	
CC1=C2OC(=C3C(=C1)C(=O)C[C@@H]3O)C=CC1=C2[C@@H](O)[C@@H](O)C=C1	2356637529	VPDFVEQQVCSZJG-BNLOLNQZSA-N	312.321	0.963	30	1	DCEF	
C=C1[C@@H](O)C[C@@H](O)[C@]2(C)CCC3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	210785416	QHKKFIXQHCDDJC-CLBVLKOUSA-N	322.357	0.870	30	1	DCEF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O	40439748	SMDQRGAERNMJJF-JQWIXIFHSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1/N=C\c1ccc2c(c1)OCO2	169332822	SQWBCPZOMLACLW-MSMNIBPVSA-N	312.281	0.688	30	1	DCEF	
COc1ccc(/C=C\C(=O)NCCCCN=C(N)N)cc1OC	200134083	CCZXUYRSGKPBHZ-VURMDHGXSA-N	320.393	0.887	30	1	DCEF	
N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1	28642113	RGFGJCQSMFQBDA-GJZGRUSLSA-N	316.430	0.911	30	1	DCEF	
C=CCSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	17000511	RVPKHBQARGEZAM-YIZRAAEISA-N	323.378	0.327	30	1	DCEF	
CC1=CC(=O)[C@H](c2nc3nc(O)nc(O)c3cc2C)C(=O)O1	587560348	GIXDGSYVHKMALS-SECBINFHSA-N	301.258	0.858	30	1	DCEF	
CN1[C@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	72115041	JEJREKXHLFEVHN-LPKRRTCMSA-N	319.357	0.022	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86034229	YUTAFQVKXLDYFG-IJOLSIAMSA-N	314.378	0.106	30	1	DCEF	in-man
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CC[C@@](O)(COC(C)=O)[C@H]21	138547658	ARSVQELFNGVTKE-PQTQVYOHSA-N	324.373	0.949	30	1	DCEF	
NC(N)=Nc1ncc(Cl)cc1/C=C/C(=O)N1CCOCC1	13436524	HCEQABOJFXLXNV-OWOJBTEDSA-N	309.757	0.512	30	1	DCEF	
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NS(C)(=O)=O	27623360	USIJBVMTGVJUNB-RYUDHWBXSA-N	306.428	0.680	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@@H]([C@@H](O)[C@@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356462894	IKJNAGNFSBACBO-IFFKRWOJSA-N	322.357	0.724	30	1	DCEF	
C=CCn1c(=O)c(C)cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	29340584	JTSRTJFOYKHHBB-GMTAPVOTSA-N	307.310	0.463	30	1	DCEF	
CC1(C)CC(=O)C2=C(O1)[C@@H]1O[C@]13C[C@H](C(C)(C)O)O[C@H]3[C@@H]2O	2356417818	NEPVZNQXUFOREH-IVNUDUOCSA-N	310.346	0.449	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C[C@@H]3O[C@H]3[C@@H]21	2356504801	GFAJBEJRPZDCKF-XKGVPGCHSA-N	306.314	0.494	30	1	DCEF	
O=C(O[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@@H](O)OCC[C@H]21)c1ccccc1	2356421280	DSULJBKRAXBVRH-AATNOEDMSA-N	306.314	0.327	30	1	DCEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)C3=C(COC(C)=O)C(=O)O[C@H]3[C@@H]12	2356480595	JFZHPKCGMPFGFG-JRBRJCQASA-N	322.357	0.870	30	1	DCEF	
O=C(CNS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1)NO	1772575320	SIUAITXSPNQKLJ-UHFFFAOYSA-N	315.134	0.483	30	1	DCEF	
CC(=O)N[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	13605733	HQANBBWXDQEIPR-VIFPVBQESA-N	300.318	0.433	30	1	DCEF	
COc1cccc(S(=O)(=O)Cc2cc(C(=O)NO)no2)c1	28384890	RHYWSAANFRJVTO-UHFFFAOYSA-N	312.303	0.776	30	1	DCEF	
C=CCOC(=O)[C@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	135662489	KNVXOURJVLCSHD-UHOFOFEASA-N	301.298	0.579	30	1	DCEF	
CSCCC/C(=N/O)SC[C@H](N)C(=O)NCC(=O)O	95635836	CRFBBNBNLWWNBP-LJVSZVHQSA-N	309.413	0.179	30	1	DCEF	in-vitro
O=C1C=C(CCc2ccccc2)O[C@@H]2[C@H]1[C@@H]1O[C@@H]1[C@H](O)[C@H]2O	1857561511	FBAKSLNERBOSEY-MHKQFDIHSA-N	302.326	0.590	30	1	DCEF	
CC(C)C[C@H](NC(=O)C(=O)NO)C(=O)N[C@H](C)c1ccccc1	28007701	IHNYAHCZDRILEC-YPMHNXCESA-N	321.377	0.900	30	1	DCEF	
O=C(CNS(=O)(=O)c1ccc(Oc2ccncc2)cc1)NO	28526833	CBDJJSLRBITOQA-UHFFFAOYSA-N	323.330	0.658	30	1	DCEF	
CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	100823115	NFFRTZSZVQIMDJ-CCKNNGANSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=C1[C@H](O)CC[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)O)[C@@H]1O	2356728349	GZVVHHXNPRBBSD-XFJVYGCCSA-N	322.313	0.813	30	1	DCEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc([N+](=O)[O-])cc2)C1	1857608854	RZZRSZLVCLNPRF-JULFVYSVSA-N	306.322	0.829	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)C[C@@H]2OC(=O)C[C@@H]2[C@H]2C=C1C(=O)O2	2356539784	ACSAPBOZTQYZSV-OTAMXTEZSA-N	322.313	0.653	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588988	MONAHUOUARCHLM-LUGSMLBGSA-N	316.394	0.185	30	1	DCEF	endogenous,in-man
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1F	3818458	OTOLRSAMHBIUHP-LLVKDONJSA-N	304.343	0.942	30	1	DCEF	
C[n+]1ccn(CO[C@H]2CCCC[C@H]2S(C)(=O)=O)c1/C=N/O	28770093	BVLLTCMJXRNRAB-NWDGAFQWSA-O	316.403	0.451	30	1	DCEF	
O=C(O)[C@@H]1[C@@H]2C=CC(=O)[C@@H]([C@@H]1C(=O)O)N2Cc1ccccc1	195503934	RIJSDQUHLSYCDR-ASEORRQLSA-N	301.298	0.780	30	1	DCEF	
CCc1ncnc(N2CCNC(=O)C2)c1C#Cc1ccc(N)nc1	149466461	XYWIUQVUFUQXHP-UHFFFAOYSA-N	322.372	0.352	30	1	DCEF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H]4O[C@H]4[C@H]4CCN1[C@H]42)OCO3	6499879	YYZCFSHBOPGFQJ-CFMKLIDKSA-N	301.298	0.485	30	1	DCEF	
CS(=O)(=O)OCCCCCCNCCOS(C)(=O)=O	2000877	NAPFRZLPNJRIML-UHFFFAOYSA-N	317.429	0.089	30	1	DCEF	
CSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O	3918622	GVLUXMDSOLPHPV-UHFFFAOYSA-N	301.393	0.534	30	1	DCEF	
CC(=O)N(O)CCCS(=O)(=O)NC(=O)c1ccccc1	299864747	MSNVBKCJIDMWBH-UHFFFAOYSA-N	300.336	0.374	30	1	DCEF	
O=C(O)C(=O)/C=C(\O)c1ccc(/C(O)=C/C(=O)C(=O)O)cc1	100868736	WQKBCEZAAHZIRJ-OZDSWYPASA-N	306.226	0.792	30	1	DCEF	
C=CCN(C)C(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN)nn1	2356843929	NQTUAZDBHPGROL-NWANDNLSSA-N	318.425	0.092	30	1	DCEF	
COC1=CC(=O)c2c(O)c(CO)c(C[C@@H](C)O)c(O)c2C1=O	13327982	PVUMOWLOJMWXJT-ZCFIWIBFSA-N	308.286	0.423	30	1	DCEF	biogenic
C=C1C[C@@](Cn2nc(C)c(=O)[nH]c2=O)(c2ccccc2)OC1=O	103284290	PRUOLPCDPJDLKB-MRXNPFEDSA-N	313.313	0.639	30	1	DCEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@@H](C)CN2	82212374	BZOTXPJLQQYYBD-VIFPVBQESA-N	308.338	0.158	30	1	DCEF	
CC(=O)N(O)CC[C@H](NC(=O)c1ccccc1)P(=O)(O)O	95596794	KMTUZKQMDYCGAZ-LLVKDONJSA-N	316.250	0.548	30	1	DCEF	
O=C(NO)c1ccc(Cn2nnc(Cc3ccccn3)n2)cc1	1857599674	HQWAKIPRLBXXRT-UHFFFAOYSA-N	310.317	0.826	30	1	DCEF	
COC1=C[C@H]2[C@H]([C@@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	27843857	YDSWKUKAKUOCTE-IQOIQENOSA-N	304.298	0.024	30	1	DCEF	
C=CCc1c(Sc2ccccc2)n(OCCO)c(=O)[nH]c1=O	98083476	DUFAJGBBMMIYQI-UHFFFAOYSA-N	320.370	0.837	30	1	DCEF	
Cn1c(N=Cc2ccc([N+](=O)[O-])cc2)c(N)c(=O)n(C)c1=O	263591301	VABHCDPDEQLTGD-UHFFFAOYSA-N	303.278	0.325	30	3	DCEF	
C[C@@H]1C[C@@H]2O[C@@H]2CC[C@@H]2CC(=O)C=C3NC(=O)[C@](C)(C1=O)[C@@]32O	2356325236	NSJVBGMLBQMMIK-OPSOGEFZSA-N	319.357	0.483	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86034240	YUTAFQVKXLDYFG-JXEZDRHFSA-N	314.378	0.106	30	1	DCEF	in-man
N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	40439575	SYELGNBERZZXAG-JQWIXIFHSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
CN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	101402449	RUCDYYAWTLCHKR-NTCAYCPXSA-N	319.302	0.812	30	1	DCEF	
CC#Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587953375	JJYGPONFCUQYDL-UHFFFAOYSA-N	312.373	0.684	30	1	DCEF	
C#CCSC[C@H]1CN(Cc2c[nH]c3c(=N)[nH]cnc23)C[C@@H]1O	1857546430	MQJBNGGMAUMWEV-NEPJUHHUSA-N	317.418	0.530	30	1	DCEF	
CC[C@@]1(C)C(=O)C2=C(C(=O)[C@]13C[C@@H](O)C(=O)O3)[C@@H](C)[C@@H](C)OC2	39027292	YXBCBQJJLPBBMD-IWFFIOHPSA-N	322.357	0.953	30	1	DCEF	
CNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@H](C)CO[C@H]1[C@@H]23	53006588	KAIYBVOEUVKEAO-QVCNTJRGSA-N	308.309	0.379	30	1	DCEF	
CC1=C(NCCCNCCCN)C(=O)c2c(O)cccc2C1=O	27639132	VZBCRILOAGXJNE-UHFFFAOYSA-N	317.389	0.963	30	1	DCEF	
O=C(C1=CC=C(O)[C@]2(O)OC[C@@H](CO)N=C12)c1ccccc1	27559491	NPIQXEZUPPJKDD-BZNIZROVSA-N	301.298	0.772	30	1	DCEF	
C/N=C(/NNS(=O)(=O)c1ccc(OC)cc1)c1ccncc1	40860062	VUYVMODEYGNFPA-UHFFFAOYSA-N	320.374	0.950	30	1	DCEF	
C#CCNCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857746187	LVRTVCFAWJLSPS-UHFFFAOYSA-N	315.406	0.691	30	1	DCEF	
O=C1C=C(OCC(=O)[C@@H]2COC[C@H](O)C2)C(=O)c2ccccc21	2356341331	LRCACFVPQQFWKE-WDEREUQCSA-N	316.309	0.933	30	1	DCEF	
C=CCn1c(=O)c(C)cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	40651314	JTSRTJFOYKHHBB-VWYCJHECSA-N	307.310	0.463	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1	13473902	VEHQFHWMDLMEIN-NSHDSACASA-N	318.337	0.506	30	1	DCEF	
NC(=O)OCc1c2c(n3c1[C@H]1C[C@H]1C3)C(=O)C=C(N1CC1)C2=O	13905253	XDFATVWIYLVDKH-YUMQZZPRSA-N	313.313	0.779	30	1	DCEF	
O=C(O)CCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O	27638761	FSCYILFDWKPMGX-UHFFFAOYSA-N	310.214	0.565	30	1	DCEF	
CC(C)NS(=O)(=O)N1N=C(OS(C)(=O)=O)CC1(C)C	27888473	ZQARNPRQJDTKCF-UHFFFAOYSA-N	313.401	0.003	30	1	DCEF	
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]1C(=C)CO	2356654140	OSZSQEMQQWSUGG-QCMJXSQVSA-N	324.373	0.829	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@]12CO2	255979521	IRXDUBNENLKYTC-OPDUPDQMSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=C[C@H](C=C(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=C)C	2356349449	FOWZPEXPOVXJSN-RDGWLKQMSA-N	314.378	0.128	30	1	DCEF	
O=C1C(OCCCCCCCCCO)=C(O)O[C@@H]1[C@@H](O)CO	101329461	ZXIBAMIEUVXEMB-WCQYABFASA-N	318.366	0.774	30	1	DCEF	
O=C(CS)N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3	26734903	ZEJFWKUOJQFGPI-MNOVXSKESA-N	320.370	0.390	30	1	DCEF	
COC(=O)c1cc(=O)nc(NN/C=C2\C=CC=CC2=O)s1	136536115	FCCJLKUWDKMAEY-BQYQJAHWSA-N	305.315	0.785	30	3	DCEF	
C[C@@H]1C[C@@H]2O[C@@H]2CC[C@@H]2CC(=O)C=C3NC(=O)[C@@](C)(C1=O)[C@]32O	2356325228	NSJVBGMLBQMMIK-ANRLQXAMSA-N	319.357	0.483	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCOCC2=O)[C@@H]1O	26271584	ZECFXTOUZJLZIR-CABCVRRESA-N	302.330	0.990	30	1	DCEF	
NC(=O)c1nc(C#Cc2cccs2)n(COCCCO)n1	64528400	YWDXTDHRBWJMKM-UHFFFAOYSA-N	306.347	0.195	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238774902	FLXYFXDZJHWWGW-SDSMMKDESA-N	316.394	0.494	30	1	DCEF	
N=CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	261107440	HQPRPQJLFQTVKF-QXKUPLGCSA-N	316.357	0.895	30	1	DCEF	
COc1ccc(/C=C/C(=O)NCCCN=C(N)N)cc1OC	26744061	HERMNPYBMNVHJX-FNORWQNLSA-N	306.366	0.497	30	1	DCEF	
CCOC(=O)[C@]1(N)CSC2=C1C(=O)c1ncccc1C2=O	27987729	FGBQTZJYNSERFX-AWEZNQCLSA-N	304.327	0.722	30	1	DCEF	
CCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	95554317	XIVKTZYSNYPLEF-LBELIVKGSA-N	319.423	0.884	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](OC(C)=O)CC[C@@](C)(O)[C@H]3[C@@H](O)[C@H]12	40846566	NPTBZGXGBKTMNY-AHZUSZHVSA-N	324.373	0.948	30	1	DCEF	
O=[N+]([O-])c1ccc(C[S@+]2C[C@@H](O)[C@@H]([C@H](O)CO)C2)cc1	473085931	ZAXYXYHIFGRXMV-IAUXLLLPSA-N	300.356	0.057	30	1	DCEF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@H]1O	85909127	QSGQMXJNFWYWMM-WEFBFVBLSA-N	321.329	0.530	30	1	DCEF	in-man
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)C[C@H](O)[C@]12CO	2356843261	NKCFJIIVGLENIK-AJOQJMSBSA-N	324.373	0.554	30	1	DCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN(C)C(CN)=CC1=O)O2	587396137	PPAHSEPOZCRWMO-INIZCTEOSA-N	301.346	0.638	30	1	DCEF	
Cn1c(O)c(/C=N/CCCNC2CCCCC2)c(=O)n(C)c1=O	1779561884	OYQLDEOOMWFNNP-GZTJUZNOSA-N	322.409	0.521	30	1	DCEF	
C[C@]12C3=CC(=O)OC[C@]34O[C@@H]4[C@@H]3OC(=O)[C@](C)(CC[C@@H]1O)[C@@H]32	2356668353	NQJYNKRAHIYEGW-DAIMCDGCSA-N	306.314	0.330	30	1	DCEF	
O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1N=Cc1ccc2c(c1)OCO2	254013513	SQWBCPZOMLACLW-RFHZTLPTSA-N	312.281	0.688	30	3	DCEF	
N[C@@H](Cc1ccccc1I)C(=O)NO	35075536	VDVBDTOMINXTQL-QMMMGPOBSA-N	306.103	0.666	30	1	DCEF	
Cc1c(C#N)c(O)n(CCO)c(=O)c1CN1CCC[C@H](C)C1	13555724	MSSOPFUUMNPNMJ-NSHDSACASA-N	305.378	0.958	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCO)CC(=O)[C@@]21C	96902395	KEONMUBAECINKF-MTVACGABSA-N	324.373	0.602	30	1	DCEF	
CN(C)CCCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	1543313	PPFOYMPJVKBSSS-UHFFFAOYSA-N	321.768	0.995	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C[C@H](O)[C@@](C)(O)C1)C2=O	2356526717	IPVKWDJQQALEDL-QFYYESIMSA-N	320.297	0.688	30	1	DCEF	
CN(O)C(=O)CC[C@@H](NC(=O)c1ccccc1)P(=O)(O)O	299821018	DIHZMVOBBRRTTG-JTQLQIEISA-N	316.250	0.548	30	1	DCEF	
O=C(CCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO	1857618805	UBOGVKUFJVSYIU-UHFFFAOYSA-N	322.346	0.142	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@H]2C2=C[C@]3(O)OC[C@]4(C)O[C@]34C[C@]2(C)[C@@H]1C	2356456482	GNZBYFOSVVLSLN-BYYKZWRASA-N	322.357	0.918	30	1	DCEF	
CCC[S@+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O	28862537	MOWWIWCSWNTNQP-QGZVFWFLSA-O	309.237	0.036	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@]21CO1	257671179	YIFMFXZUYBFVFL-KDNLLOOPSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
COc1ccc2c(c1)[C@@H](C)CN(CC(=O)NO)S2(=O)=O	45320766	DYGFYFNYWYSXBS-QMMMGPOBSA-N	300.336	0.308	30	1	DCEF	
CN(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	84724636	IRDBDXMGFPNRDK-ZDUSSCGKSA-N	304.350	0.483	30	1	DCEF	
CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)COC(C)(C)OC1	13687538	OPZIHZYQKJBYBK-TXEJJXNPSA-N	306.366	0.524	30	1	DCEF	
O=C(O)C(=O)C1=C(O)/C(=C/c2ccc(O)c(Cl)c2)NC1=O	14635292	XYHLQFZGLAWUCL-DAXSKMNVSA-N	309.661	0.982	30	1	DCEF	
O=C1C=C(N2CC2)C(=O)C(I)=C1N1CC1	100890372	WRPPMCVZMBKHSV-UHFFFAOYSA-N	316.098	0.300	30	1	DCEF	
C#C[C@]1(CO)C[C@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O	1857755433	PDIXLVQZOFDXLW-BFHDXFOESA-N	307.741	0.370	30	1	DCEF	
C/C(=N\N=c1nn[nH][nH]1)C(=O)N1CCC(c2ccccc2)CC1	1857595602	NEBCQNDTTPOEJQ-LFIBNONCSA-N	313.365	0.816	30	1	DCEF	
C=C1O[C@](O)([C@H](OC)[C@@H](O)CC2CC(=O)NC(=O)C2)C[C@H]1C	2356318476	TUZYQLKSYZCKIA-UGRIDKJPSA-N	313.350	0.064	30	1	DCEF	
O=C1C(OCc2ccc(Cl)cc2)=C(O)O[C@@H]1[C@H](O)CO	101352239	BHRHVPHNBOLLNW-MWLCHTKSSA-N	300.694	0.905	30	1	DCEF	
COC[C@H](/C(C)=C/C(CNC(=O)c1cccnc1)=N/O)[N+](=O)[O-]	27208046	WHCWKFITBSWUBZ-ILOKOWNNSA-N	322.321	0.880	30	1	DCEF	
CO[C@@H]1CC(=O)C=C[C@]1(O)c1cc(=O)c2c(O)cc(O)cc2o1	14680730	QCUVZXMNVYCAAJ-CZUORRHYSA-N	318.281	0.936	30	1	DCEF	biogenic
N=CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	169295158	HQPRPQJLFQTVKF-UQTPLXADSA-N	316.357	0.895	30	1	DCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@H]3O)C1=O	40812548	IJABTAOJFHPULW-MRVPVSSYSA-N	320.301	0.820	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC1	98084283	MONAHUOUARCHLM-DHSUGHAQSA-N	316.394	0.185	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@H]3C=C(C)CC[C@]3(CO)[C@](C)([C@@H]1O)[C@]21CO1	5573289	NFFRTZSZVQIMDJ-FVSVBAFRSA-N	324.373	0.554	30	1	DCEF	in-man
CN1C(=O)[C@@H](CC(=O)O)S/C1=N\N/C=C1\C=CC(=O)C=C1O	103755465	BCDILRFQBMMDFQ-HUVHFIQKSA-N	323.330	0.360	30	3	DCEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	2356298220	CPBQVTFLENIRBR-ARFHVFGLSA-N	306.454	0.969	30	1	DCEF	
CO[C@H]1CC(=O)C=C[C@]1(O)c1cc(=O)c2c(O)cc(O)cc2o1	14680732	QCUVZXMNVYCAAJ-XJKSGUPXSA-N	318.281	0.936	30	1	DCEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]1(C)O[C@@H]21	238759011	BJPVHFNXISJUHL-XICOJIDRSA-N	322.357	0.964	30	1	DCEF	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC)[C@H]1O	299827604	GQHKPCGMESEJEF-QKGCVVFFSA-N	306.399	0.818	30	1	DCEF	
CN(CC#N)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)Nc2nccs2)O1	2356859577	SVYDJMXIFWILNZ-TUAOUCFPSA-N	324.406	0.836	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]3[C@@H](OC)CC(=O)[C@@]3(C)[C@@H](C=O)[C@H]12	238770064	UWFZZWKKSVZEOY-VQHRTFCBSA-N	322.357	0.520	30	1	DCEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@H](O)[C@H]1O	2356597849	WQLLDCALTBJZIM-ARLBYUKCSA-N	306.314	0.087	30	1	DCEF	
O=C(CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21)NO	96258368	SGZSOPBBMURBDE-UHFFFAOYSA-N	312.709	0.782	30	1	DCEF	
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1cccc(C(=N)NO)c1	653780536	ZCBCYVCKIUAADM-SNVBAGLBSA-N	308.338	0.700	30	1	DCEF	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	14693021	IRXDUBNENLKYTC-CCKNNGANSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	148480107	FLXYFXDZJHWWGW-BKQXGZDCSA-N	316.394	0.494	30	1	DCEF	
Cn1nnc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1C(F)F	587129248	VFCOJTPFCNBQSL-UHFFFAOYSA-N	301.220	0.829	30	1	DCEF	
Cc1nn(C[C@@H]2N[C@H]3CCCC[C@@H]3NC2=O)c(=O)c(C#N)c1C	618015188	YCIOJMICCKAFBA-IHRRRGAJSA-N	315.377	0.131	30	1	DCEF	
CS(=O)(=O)OCCCCCCn1cc(CCCO)nn1	473136463	RUVDMXOPYJQUSQ-UHFFFAOYSA-N	305.400	0.740	30	1	DCEF	
O=C(NCCS(=O)(=O)O)[C@H](CS)Cc1ccc(F)cc1	13449791	YHZKEVAQJZIEOD-JTQLQIEISA-N	321.395	0.918	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(=O)[nH]c2ccccc12	96270284	KOXPKYHLIKMCPU-NSHDSACASA-N	324.340	0.772	30	1	DCEF	
Cc1cc(C)n(NC(=NCC(=O)O)Nn2nc(C)cc2C)n1	28250633	JLGPAWJYOGVKDL-UHFFFAOYSA-N	305.342	0.541	30	1	DCEF	
C/N=C(/C#N)[C@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426668	ANNWXNCINGFEPI-MTVXGMMXSA-N	300.270	0.860	30	1	DCEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)CN1CCOCC1	95897729	JHBWGQFQSSWMFS-YQQAZPJKSA-N	315.373	0.198	30	1	DCEF	
N#Cc1nc(Cl)cc2nc([C@@H](N)CCCNC(N)=O)[nH]c12	587259389	KKURPVWJEYJMER-LURJTMIESA-N	307.745	0.931	30	1	DCEF	
CC1=C2CC[C@@H](/C=N/N=C(N)N)[C@@]2(C)CC/C1=N\N=C(N)N	43598797	YVOPDEINOANKQD-NWRKUDMYSA-N	304.402	0.402	30	1	DCEF	
O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)NO	95591070	BTMSEVQRJBBBAY-UHFFFAOYSA-N	323.330	0.658	30	1	DCEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)C(C)(C)C)cc1	13764088	TUZPTIWMMRICKC-UHFFFAOYSA-N	316.379	0.990	30	1	DCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN(C)C(CN)=CC1=O)O2	587396138	PPAHSEPOZCRWMO-MRXNPFEDSA-N	301.346	0.638	30	1	DCEF	
CCCC#Cc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1	28759474	AQIRADILWKPOLR-HOSYDEDBSA-N	317.349	0.201	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)[C@H](O)[C@@H](O)[C@@]12C	2356744366	YXOHWTZHODQJIC-YIHXMNRVSA-N	324.373	0.553	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@H]3C=C(C)CC[C@]3(CO)[C@@]1(C)[C@]21CO1	6050515	YIFMFXZUYBFVFL-FVSVBAFRSA-N	324.373	0.554	30	1	DCEF	in-man
COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)cc1OC	13440179	QHQBLLAISBIVRN-LLVKDONJSA-N	324.381	0.300	30	1	DCEF	
CCn1c(=O)/c(=C\Nc2ccccc2)s/c1=C(\C#N)C(=O)O	3819373	SWLRONFWCBZUSI-JZAGDRGGSA-N	315.354	0.539	30	1	DCEF	
COC(=O)c1cc(O)c2c(c1)O[C@@]1(C)OC=CC(=O)[C@]1(O)O2	13385064	IZJISFITYXEVHJ-KGLIPLIRSA-N	308.242	0.468	30	1	DCEF	biogenic
Cc1ccc([C@@H](P(=O)(O)O)S(=O)(=O)CC(=O)NO)cc1	1857614337	BULHMCQXTNNNEM-JTQLQIEISA-N	323.263	0.092	30	1	DCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2nc(C)cc2C)[C@@H]1O	2356297776	YFLIUHNNBLAHIU-KSTCHIGDSA-N	322.365	0.011	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499488	FLXYFXDZJHWWGW-TWHJKIGZSA-N	316.394	0.494	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3[C@@H]([C@H](O)[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356652969	WCZBMGWSWYHCAA-NQGUKEJFSA-N	322.357	0.724	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C[C@H](OC(C)=O)C=C1[C@@H](C)[C@H]2O	299888080	ZVVSQMWOBFDRCJ-WYSDGZQWSA-N	322.357	0.724	30	1	DCEF	
CCCCC#Cc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1	73200079	KVSBFXTVPHRJRK-DDHOLCJHSA-N	317.349	0.201	30	1	DCEF	
CC1=CO[C@@]2(CC[C@@]34OC(=O)[C@H]2[C@]3(O)OC(=O)C=C4C)C1=O	2356333164	NXSJMBWUYLXNQM-RABLLNBGSA-N	306.270	0.126	30	1	DCEF	
N[C@@H](C(=O)NO)C(=O)NCCNc1cccc2ccccc12	40585073	PBPQRHWLVNYKDJ-CYBMUJFWSA-N	302.334	0.201	30	1	DCEF	
C=C1CC[C@H]2[C@@H](OC(=O)[C@@]2(O)COC(C)=O)[C@@H]2C(=C)[C@H](O)C[C@H]12	238736943	XIVYFPUTCCJWCJ-DZGCXMPZSA-N	322.357	0.725	30	1	DCEF	
Cc1ccc(N=c2/c(=C3\C=CC=CC3=O)[nH]c3n2C=CNC=3)cc1	263592025	ZIHCWIKZQKVUJH-CUJVUPILSA-N	316.364	0.972	30	3	DCEF	
CN(C)Cc1ccc(CNCCN2CCN=C2C(C#N)C#N)o1	169714649	RXGLNBNEPYALMR-UHFFFAOYSA-N	314.393	0.808	30	1	DCEF	
Cn1ncc(N/C=C2\C=CC=CC2=O)c1C(=O)N1CCOCC1	100483745	BAESPJXHZUEROQ-ZRDIBKRKSA-N	314.345	0.883	30	3	DCEF	
CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(C)[C@]1(C)[C@]21CO1	238758148	KREVUFSFWPJIEJ-SZZGERTQSA-N	322.357	0.761	30	1	DCEF	
N#Cc1c[nH]c2nc(N)nc(-c3ccccc3S(N)(=O)=O)c12	1772633089	BPVCLISCVQALND-UHFFFAOYSA-N	314.330	0.726	30	1	DCEF	
O=C(O)CCCNC(=O)[C@@H](CC(=O)NO)Cc1ccccc1	29316918	HIIVSBUQALEEEY-GFCCVEGCSA-N	308.334	0.722	30	1	DCEF	
CC(=O)O[C@@H]1C=C[C@@H]2O[C@]2(COC(=O)c2ccccc2)[C@@H]1O	2356439579	WDSLWIVFXAGWAV-CTASWTNQSA-N	304.298	0.843	30	1	DCEF	
COc1ccc2c3c1O[C@@H]1[C@@H](O)[C@@H]4O[C@@H]4[C@H]4[C@@H](C2)N(C)CC[C@]314	253978791	YKKBRPZURSPTDO-PTHHHHKGSA-N	315.369	0.712	30	1	DCEF	
N#CCCN(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1	473086900	ILNZBBLRRGIXPU-UHFFFAOYSA-N	306.274	0.883	30	1	DCEF	
NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	3818665	DAUPXPHTYGUEQU-INIZCTEOSA-N	323.352	0.649	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@]21CO1	238756979	YIFMFXZUYBFVFL-GEIILKMUSA-N	324.373	0.554	30	1	DCEF	
CN1[C@H]2CC(C(=O)O[C@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]21	2356409227	CMVHOLZLFLESKY-DEQQHWRFSA-N	319.357	0.227	30	1	DCEF	
O=C1C=CC(=CNNC(=S)NNC=C2C=CC(=O)C=C2)C=C1	8574813	OFWFOGNVLMAZIK-UHFFFAOYSA-N	314.370	0.618	30	3	DCEF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@H](O)[C@H]21	101641811	BJPFXUIOSIBHJD-GBKDTQRMSA-N	323.389	0.929	30	1	DCEF	
Cc1cc2c(cc1C)[n+]([O-])c(NCCCN(C)C)c(C#N)[n+]2[O-]	1653582	BUCYIYLFBLWXKN-UHFFFAOYSA-N	315.377	0.959	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@H]2C2=C[C@]3(O)OC[C@]4(C)O[C@]34C[C@@]2(C)[C@@H]1C	2356456483	GNZBYFOSVVLSLN-CXVJYBPOSA-N	322.357	0.918	30	1	DCEF	
CN(C)CCCNc1c(C#N)[n+]([O-])c2cc(F)ccc2[n+]1[O-]	101990427	XDPVXOWYNROVOZ-UHFFFAOYSA-N	305.313	0.481	30	1	DCEF	
C=C(CO)[C@@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@]2(O)C1=O	2356614085	HLIPHTRQCSGMCK-IETSOEAISA-N	304.298	0.800	30	1	DCEF	
Cc1ccc(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1	8616104	ZARYHVFUECWKIY-UHFFFAOYSA-N	312.333	0.715	30	3	DCEF	
CN1C(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28121681	PVXDIFSXSFASQL-HNNXBMFYSA-N	314.322	0.987	30	1	DCEF	
CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\OC)c1ccco1	87528418	XQHZXCRTEWFUID-JCROAMGPSA-N	311.338	0.024	30	1	DCEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)C(=C)[C@@H]1C[C@H](O)[C@H](COC(C)=O)[C@H]21	2356744096	BTSLTOSSMGTNJN-XEVPTUHLSA-N	322.357	0.581	30	1	DCEF	
C[C@@H]1O[C@@H](CC(=O)O)[C@H](O)C2=C1C(=O)c1c(O)cccc1C2=O	2356703173	PZJYPLSCPDKCRN-QYWDYSSHSA-N	318.281	0.691	30	1	DCEF	
C=C[C@]1(C=O)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(C)=O	238772468	IDUZLPMKHHAHHO-SOXILONMSA-N	320.341	0.956	30	1	DCEF	
C/N=C(\C#N)[C@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426662	ANNWXNCINGFEPI-FIQMWLOPSA-N	300.270	0.860	30	1	DCEF	
CC(=O)NCCc1cccc(-c2csc(N=C(N)N)n2)n1	13600837	OZOMLVQRIVRVQU-UHFFFAOYSA-N	304.379	0.789	30	1	DCEF	
N#Cc1c[nH]c2nc(N)nc(-c3cccc(S(N)(=O)=O)c3)c12	1772588879	OZQVGUFNMQCNHT-UHFFFAOYSA-N	314.330	0.726	30	1	DCEF	
COc1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)NO)cc1	13801711	UUAWXQCKXNEYJL-JTQLQIEISA-N	318.376	0.264	30	1	DCEF	
CCCS(=O)(=O)OC[C@H]1CCCN1S(=O)(=O)CCC	202732598	SGDCOBUEGYCZFV-LLVKDONJSA-N	313.441	0.947	30	1	DCEF	
C[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)n1cc([N+](=O)[O-])cn1	587276293	KETPGMOXXKAWDX-LURJTMIESA-N	309.249	0.810	30	1	DCEF	
O=P(O)(O)C(O)(CC[S+]1CCCCC1)P(=O)(O)O	28862253	UUOLPSVCVQFXEH-UHFFFAOYSA-O	321.248	0.180	30	1	DCEF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CS)C(N)=O	48998544	YZOIAFQLFZEBII-QWRGUYRKSA-N	317.455	0.463	30	1	DCEF	
CCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1	28647434	NXFJEQASTSQSQQ-UHFFFAOYSA-N	304.324	0.143	30	1	DCEF	
CCCC[C@H](N)C(=O)N(O)CC(=O)NCCc1ccccn1	13588306	CISVEFSPLNQFPS-ZDUSSCGKSA-N	308.382	0.476	30	1	DCEF	
C=C(C)[C@H]1CC=C(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356451511	IPOIBBMZOXJYFV-OLHNTFIZSA-N	314.378	0.104	30	1	DCEF	
C[C@H](C(N)=O)N1C(=O)[C@H](CC(=O)NO)Sc2ccccc21	29246916	YXBYJUJBZWKXTN-XCBNKYQSSA-N	309.347	0.263	30	1	DCEF	
C=C(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1n1nc(C)cc1C	618015169	VZPSWMDRCKDSDX-OUCADQQQSA-N	318.381	0.314	30	1	DCEF	
C#CC=C[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@H](O)C[C@@H]1O	2356801680	RPYIBYCAUZMRCA-NMHRLERGSA-N	312.362	0.148	30	1	DCEF	
C[C@@H]1CN1C1=CC(=O)c2c(c(CO)c(/C=C/CO)n2C)C1=O	27329609	NVJLIVVYIFWQNP-BTIDRDRFSA-N	302.330	0.490	30	1	DCEF	
COc1cc(O)c2c(c1)[C@H](O)[C@]13OC(C)=CC(=O)[C@]1(O3)[C@@H]2O	2356705984	MQQQPSKYLUIILH-LJISPDSOSA-N	306.270	0.450	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)C[C@@H](O)[C@@]12CO	2356843262	NKCFJIIVGLENIK-HQGJOLIPSA-N	324.373	0.554	30	1	DCEF	
COC(=O)c1cccc2c3c(n(O)c12)[C@](O)(C=O)C=CC3=O	3989053	RDPBKZPRYZVBHR-OAHLLOKOSA-N	301.254	0.804	30	1	DCEF	biogenic
NC(=S)N/N=C/c1ccc(O)c(CN2CCOCC2)c1O	14980196	AWQJXDCCKARPGG-VIZOYTHASA-N	310.379	0.097	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN=C2NC#N)[C@@H]1O	3934785	PNLXRCPBFABVLY-KGLIPLIRSA-N	311.345	0.874	30	1	DCEF	
CCCC1=C(N2CC2)C(=O)C(CCOC(N)=O)=C(N2CC2)C1=O	101264179	NNDGSCGYJFPGDK-UHFFFAOYSA-N	319.361	0.563	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccc(N)nc2=O)[C@@H]1O	26662586	AKZJRFIXIAIJJV-KBPBESRZSA-N	312.329	0.818	30	1	DCEF	
C=C1C2=C(C(=O)C(C)=C(OC)C2=O)N2C[C@H]3[C@H]([N@@]3C)[C@]12OC	1857562143	CBMFIOOVRYZOBT-VCUZQBHISA-N	302.330	0.223	30	1	DCEF	
C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN	29047994	ILKYNXUJXDGZRH-QFBILLFUSA-N	308.381	0.933	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356562488	YUTAFQVKXLDYFG-AYCBFJCHSA-N	314.378	0.106	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H]12	238780577	TVXMVPIXPQJTJQ-HGUCELGDSA-N	324.373	0.804	30	1	DCEF	
CS(=O)(=O)/N=C(\O)[C@H](N)CCSCCCCC(=O)O	96928963	XOMHYJQIPCZNQH-MRVPVSSYSA-N	312.413	0.608	30	1	DCEF	
CN1[C@H]2CC(C(=O)O[C@@](O)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	2356409226	CMVHOLZLFLESKY-BWJWTDLKSA-N	319.357	0.227	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@@H]3CC[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	2356755943	FNMWVZKUNFMUDV-CXKHLATESA-N	322.357	0.725	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO)CC(=O)C(C)=C[C@@H]3O[C@H]1[C@]21CO1	2356701078	SZLJBLLFBMSKCE-IAFLNBNSSA-N	322.357	0.762	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N	73139363	VKJRORJILYHOSA-UHFFFAOYSA-N	320.744	0.133	30	1	DCEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)CO	2356582977	DHZSMWTYZOKPSK-RBGFHDKUSA-N	312.362	0.351	30	1	DCEF	
C[C@]12C[C@@H](O)C[C@@]3(C)C(=O)O[C@H]([C@@H]13)[C@H]1O[C@]13COC(=O)C=C23	2356723445	JOSOPKAOCNWFFZ-JAQDPUJJSA-N	306.314	0.330	30	1	DCEF	
CCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	44052670	RPGDZCXCKFEJQK-DGXTUMSLSA-N	320.426	0.944	30	1	DCEF	
NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1	13553673	KMFIVIQDYRPBBJ-UHFFFAOYSA-P	300.362	0.649	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)[C@H](O)[C@@H](O)[C@]12C	2356744363	YXOHWTZHODQJIC-HCBXYKGFSA-N	324.373	0.553	30	1	DCEF	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CN)nn1	2356843930	NQTUAZDBHPGROL-QEJZJMRPSA-N	318.425	0.092	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@]1(C)[C@@H](O)C[C@@H](OC(C)=O)C(=C)[C@H]21	238776954	YKCVIZVITGNXAR-AQYNREQDSA-N	322.357	0.724	30	1	DCEF	
CCCCCC#Cc1cn(CCC(CO)CO)c(=O)nc1O	653699642	WYOHWHDRIOXIFX-UHFFFAOYSA-N	308.378	0.872	30	1	DCEF	
CC(C)/C=C/C=C/C(=O)NC1=C[C@](O)(CCC(N)=O)C=CC1=O	13431919	ZQYBDDWUEWCXIM-KNOWPERHSA-N	318.373	0.890	30	1	DCEF	
C=C1[C@H]2C[C@@H](O)[C@H](COC(C)=O)[C@H]2[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O	238732050	BTSLTOSSMGTNJN-ZMBAKOJHSA-N	322.357	0.581	30	1	DCEF	
C#CC=C[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@@H](O)C[C@H]1O	2356801678	RPYIBYCAUZMRCA-IATJYDTKSA-N	312.362	0.148	30	1	DCEF	
C/C=N/N1c2nnc(C)c(=O)n2N[P@@]1(=O)c1ccccc1	102184259	TXSPDWPNKFKVNK-CPCFHOTCSA-N	304.250	0.835	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@H]3CC[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	238778518	FNMWVZKUNFMUDV-TYVJZBCKSA-N	322.357	0.725	30	1	DCEF	
CC(C)NC(=O)NCCNC[C@H](O)COc1ccccc1C#N	28263764	YZVYKRSPYVRHBU-AWEZNQCLSA-N	320.393	0.595	30	1	DCEF	
COc1cc(/C=C/C(=O)N2CCC[C@@H]2C(=O)NO)ccc1O	95590947	DYVCYPBHACPEKA-OKPNEXGHSA-N	306.318	0.910	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)C[C@H]3O	5882562	WWTHHBSODPGTAK-VPTHRUTESA-N	320.297	0.738	30	1	DCEF	biogenic
C=C1C[C@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@]1(O)C=C[C@@]2(C)O	238732531	TUVMUFGHLMEFRX-IJQUHVMJSA-N	322.357	0.724	30	1	DCEF	
C=C(CC)CCC[C@@H](C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238789226	YGQYJOXSFYPTCU-VVSAWPALSA-N	302.367	0.741	30	1	DCEF	
CCOC(=O)C#C[C@@H](CCc1ccccc1)OS(N)(=O)=O	12473286	OBXGROYVEMPZOA-CYBMUJFWSA-N	311.359	0.774	30	3	DCEF	
N#Cc1ccc(-n2ncc3c(NNC(N)=S)ncnc32)cc1	1857594154	YCFCSVRBVAWFRQ-UHFFFAOYSA-N	310.346	0.847	30	1	DCEF	
N[C@H](C(=O)NO)C(=O)NCc1cccc(Oc2ccccc2)c1	35269837	BVSVXBURNCHYKK-AWEZNQCLSA-N	315.329	0.928	30	1	DCEF	
Cc1ccc(/C=N/NC(=S)N2CCN(C(=O)NO)CC2)cc1	53297265	JVFJLRHXZCIQKO-XNTDXEJSSA-N	321.406	0.920	30	1	DCEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(C)=O)C(C)(C)C[C@@H]3[C@@H](C)[C@@H](O)C2=O	2356323152	IZEHSXXATFMGEB-OHKOMAKFSA-N	324.373	0.600	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](O)[C@@](C)(O)C1)C2=O	13312292	AAHQQIFXAQHGBD-LRDDRELGSA-N	304.298	0.982	30	1	DCEF	biogenic
CCCCCCC[C@@]1(O)O[C@H]2[C@H](O)CO[C@]23COC(=O)[C@H]13	85601367	ILUIUWLXEYGVIK-FUQNVFFISA-N	300.351	0.737	30	1	DCEF	
CN1[C@H]2C[C@@H](OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	238758790	JEJREKXHLFEVHN-CXKHLATESA-N	319.357	0.022	30	1	DCEF	
CN1[C@H]2C[C@H](C(=O)O[C@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	2356409228	CMVHOLZLFLESKY-IYUAZRENSA-N	319.357	0.227	30	1	DCEF	
O=C1C(OCc2ccc(Cl)cc2)=C(O)O[C@H]1[C@@H](O)CO	101352248	BHRHVPHNBOLLNW-ONGXEEELSA-N	300.694	0.905	30	1	DCEF	
Nc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1	72122813	ULVBBCWVFBZNFW-UHFFFAOYSA-N	313.277	0.971	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(C)=O)C1=O	13605725	BKCMRHQLNZNMFR-VIFPVBQESA-N	317.301	0.680	30	1	DCEF	
N#Cc1nc(=Nc2ccc(F)cc2)[nH]c(=NC2CCNCC2)[nH]1	1857768371	QDIJVNXMKNMYPL-UHFFFAOYSA-N	313.340	0.634	30	1	DCEF	
Cn1cc(-c2csc(C(N)=O)n2)c2c1C(=O)C=C(N)C2=O	25990858	VQVRACWMNPUNIC-UHFFFAOYSA-N	302.315	0.469	30	1	DCEF	
O=C(NO)[C@@](O)(Cc1ccccc1)C(=O)NCc1ccccc1	13528355	UGSSMGYBOXALAU-QGZVFWFLSA-N	314.341	0.782	30	1	DCEF	
C[n+]1ccn(COCCS(=O)(=O)c2ccccc2)c1/C=N/O	28769933	NULQKNTVELRNJN-UHFFFAOYSA-O	324.382	0.569	30	1	DCEF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@]1(C)O[C@H]21	2356600840	BJPFXUIOSIBHJD-RPCDLPGOSA-N	323.389	0.929	30	1	DCEF	
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	72104853	WXCZRCPXASEUSZ-KBPBESRZSA-N	305.378	0.737	30	1	DCEF	
COC1=CC(=O)[C@H](O)[C@]2(C)Oc3cc(C)cc(O)c3C(=O)[C@@]12O	82123127	TTWJBJFXBDPUND-BPUTZDHNSA-N	320.297	0.239	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@H]3[N@]1C	1857536466	FOELQKWZMAGDEK-WWNHCEMFSA-N	316.317	0.478	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)[C@H]3[C@H](C[C@@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356460455	VZFBNWGMEVXQFE-JZNWJQQLSA-N	324.373	0.948	30	1	DCEF	
CS(=O)(=O)ON1C(=O)C[C@@H](Cc2cccc(F)c2)C1=O	102191440	UQROVTYRAYSRCQ-SECBINFHSA-N	301.295	0.635	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26662580	AKZJRFIXIAIJJV-KGLIPLIRSA-N	312.329	0.818	30	1	DCEF	
C=C(COC(C)=O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=CC(=O)[C@]2(C)O	2356545180	GJVVAOXEEHAGBA-IXDOHACOSA-N	320.341	0.632	30	1	DCEF	
CC(C)NC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO	45347301	WHGBWNHYWFWEGU-MMQHEFTJSA-N	319.361	0.605	30	1	DCEF	
N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)nc1	87664193	OFIKATYTXHUVBY-RYUDHWBXSA-N	303.391	0.629	30	1	DCEF	
O=C1C=C2C[C@@]3(O)COc4c(ccc(O)c4O)C3=C2CC1=O	136420932	UHIAOZUHJYDVBH-MRXNPFEDSA-N	300.266	0.847	30	1	DCEF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)ON1C(=O)CCC1=O	43597993	QRIRBOCKMAZGGC-NSHDSACASA-N	320.301	0.561	30	1	DCEF	
C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@](O)(CO)C[C@@H]3O	653759979	XVCPEZQLCJCIEA-VMEHZNMRSA-N	324.373	0.050	30	1	DCEF	
CS(=O)(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc(O)ccc21	6006679	MGSFQEKQIZNGMP-QMMMGPOBSA-N	321.376	0.232	30	1	DCEF	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O	103235912	ZHWWCDADWVPXBV-GIDUJCDVSA-N	305.250	0.365	30	1	DCEF	
COC(=O)c1cc(O)c2c(c1)O[C@]1(C)OC=CC(=O)[C@]1(O)O2	13385065	IZJISFITYXEVHJ-KBPBESRZSA-N	308.242	0.468	30	1	DCEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(CO1)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@H]21	238744127	IXMZSQBXOWYTOS-APLXINKASA-N	320.341	0.742	30	1	DCEF	
CN1[C@H]2CC(C(=O)O[C@](O)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	2356409229	CMVHOLZLFLESKY-WNZSCWOMSA-N	319.357	0.227	30	1	DCEF	
O=C(O)[C@H]1CCCN1/C=C(O)\C=C\C=[N+]1/CCC[C@@H]1C(=O)O	95619315	DJTFHMOANYEGKP-CHWSQXEVSA-O	309.342	0.821	30	1	DCEF	endogenous,in-man
C=C(C)C1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588989	MONAHUOUARCHLM-PPXYSFCFSA-N	316.394	0.185	30	1	DCEF	endogenous,in-man
O=C(O)CNC(=O)C/N=C/c1c(O)oc2ccccc2c1=O	8381869	BPRIQHBITOTSQH-PJQLUOCWSA-N	304.258	0.118	30	1	DCEF	
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)C=C[C@H]1N2Cc1ccccc1	1584643	RIJSDQUHLSYCDR-CABNGKKXSA-N	301.298	0.780	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@@H]3[N@]1C	1857536463	FOELQKWZMAGDEK-IIIMTGJKSA-N	316.317	0.478	30	1	DCEF	
C=C1O[C@](O)([C@H](OC)[C@H](O)CC2CC(=O)NC(=O)C2)C[C@H]1C	2356318475	TUZYQLKSYZCKIA-SVYABLODSA-N	313.350	0.064	30	1	DCEF	
COC(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1	101349621	GJZCHOOEZHNNNK-CRWXNKLISA-N	320.393	0.567	30	1	DCEF	
CN(CC#CCN1CCCC1)C(=O)CCCCCNC(=O)CN	27851884	PYYYHCSYKCODAM-UHFFFAOYSA-N	322.453	0.179	30	1	DCEF	
CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@@H]3O[C@@H]32)C1	66138569	OZOMYOORCOATGC-QXEWZRGKSA-N	316.107	0.694	30	1	DCEF	
CSc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cn1	82065599	FABVGWKYBWYDKV-NSHDSACASA-N	321.406	0.983	30	1	DCEF	
COC1=CC(=O)[C@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]2(C)[C@H]1O	82123084	WESQUQYFCOTLBY-IMJJTQAJSA-N	320.297	0.239	30	1	DCEF	
CSc1c(C#N)c(N)nc2c(C#N)c(N3CCOCC3)nn12	96928784	DNMWRKBRIYTPDK-UHFFFAOYSA-N	315.362	0.613	30	1	DCEF	
NCc1ccc(CNCCCCN(O)C(=O)/C=C/C(=O)O)cc1	96271919	JPGKFNDWKVWMNI-BQYQJAHWSA-N	321.377	0.874	30	1	DCEF	
CC1=C(O)C(=O)/C(=C2\C(=O)C(O)=C(C)C(O)=C2O)C(=O)C1=O	100587039	OQZUUUBOQWBAEX-AATRIKPKSA-N	306.226	0.578	30	3	DCEF	
C=CCN1C(=O)S[C@H](Cc2nc3cnnc(O)c3[nH]2)C1=O	587039440	RTIXTPXIHSDKPV-SSDOTTSWSA-N	305.319	0.851	30	1	DCEF	
O=C(O)CCCNC(=O)[C@H](CC(=O)NO)Cc1ccccc1	29316919	HIIVSBUQALEEEY-LBPRGKRZSA-N	308.334	0.722	30	1	DCEF	
COc1ccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)cc1OC	40407351	VNYCJLFMVIASBE-UHFFFAOYSA-N	303.322	0.816	30	1	DCEF	
C=C(C)C1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	95914267	MONAHUOUARCHLM-ZKMSOJTESA-N	316.394	0.185	30	1	DCEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@H]1C(=O)C=C(C)[C@H]21	2356409064	XJKBWSJUIBULHX-NXCDYBDISA-N	320.341	0.932	30	1	DCEF	
CCOC(=O)C(=O)Nc1cccc(N2CCN(C)CC2)c1C#N	27848171	HTAFLDKNLITZGW-UHFFFAOYSA-N	316.361	0.812	30	1	DCEF	
C[C@]12C3=CC(=O)OC[C@]34O[C@@H]4[C@@H]3OC(=O)[C@](C)(CC[C@@H]1O)[C@H]32	2356668356	NQJYNKRAHIYEGW-YABAZDJXSA-N	306.314	0.330	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO)CC(=O)C(C)=C[C@H]3O[C@H]1[C@@]21CO1	2356701077	SZLJBLLFBMSKCE-FFRIZKCHSA-N	322.357	0.762	30	1	DCEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCNCC1	82064506	UBKZDJNSFAICLL-AWEZNQCLSA-N	321.425	0.580	30	1	DCEF	
COc1cc(Cl)c(C(=O)N=C(N)N)cc1S(C)(=O)=O	13763100	FCKCMCSVRILIDL-UHFFFAOYSA-N	305.743	0.166	30	1	DCEF	
O=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1	53293893	ZBKIYTGKRUNTRB-NTEUORMPSA-N	323.378	0.317	30	1	DCEF	
C[C@H](O)[C@@H](O)C=CC(=O)O[C@H](C)CCC(=O)C=CC(=O)O	2356324941	LONPBBGVPRWHEF-SCVCMEIPSA-N	300.307	0.206	30	1	DCEF	
C/C(=N\NC(=N)N)c1cc(/C(C)=N/NC(=N)N)cc([N+](=O)[O-])c1	27316798	AIJOQQAGLAKHAC-PGUOUAKWSA-N	319.329	0.009	30	1	DCEF	
CN1CCN(C(=O)C2(C#N)SCC(N(C)C)CS2)CC1	39612628	LUYNDMKRVQPEQH-UHFFFAOYSA-N	314.480	0.390	30	1	DCEF	
C=CCOc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27085668	ACKOHGOWRADBCU-QNSHHTMESA-N	309.282	0.060	30	1	DCEF	
C=CCN1C(=O)COC[C@@H](NC(=O)OCc2ccccc2)C1=O	29045359	WQXDXEDATHBRQM-CYBMUJFWSA-N	318.329	0.853	30	1	DCEF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	72106227	AWYCTLRVOATHCO-BPNCWPANSA-N	305.378	0.737	30	1	DCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2nc(C)cc2C)[C@H]1O	2356297777	YFLIUHNNBLAHIU-POQQGIQPSA-N	322.365	0.011	30	1	DCEF	
CC1=C(N2CC2)C(=O)C([C@H](C)COC(N)=O)=C(N2CC2)C1=O	100839998	WBVISFXDAXYLHY-MRVPVSSYSA-N	305.334	0.029	30	1	DCEF	
O=c1nc(/N=C\N2CCCC2)ccn1[C@@H]1C[C@H](F)[C@H](CO)O1	52969758	QZWCOWSNHGLTJD-VAQBLRFSSA-N	310.329	0.617	30	1	DCEF	
CN(CCN=C(N)N)S(=O)(=O)c1cccc2cnccc12	27523508	HRUYVSGPATWBQS-UHFFFAOYSA-N	307.379	0.129	30	1	DCEF	
Cc1ncnc(N2CCN(C)CC2)c1C#Cc1ccc(N)nc1	148783586	PZOXQECLORPCTJ-UHFFFAOYSA-N	308.389	0.914	30	1	DCEF	
C=C(C)C1=C[C@@H](COC)N2C[C@@H]1N(OS(=O)(=O)O)C2=O	220885548	WOQHKKDWGZWWQS-WPRPVWTQSA-N	304.324	0.358	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)[C@@H]2O[C@@H]2[C@@H]3[C@H]1C5	72283648	DEEPRWXYIHNJOV-QPEFULEZSA-N	301.342	0.409	30	1	DCEF	
N#Cc1nc(Cl)cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970208	DEBKHGDYBAEDFR-WHUPJOBBSA-N	306.665	0.982	30	1	DCEF	
CC(C)CNc1nc(C#N)nc(N[C@@H]2CCS(=O)(=O)C2)c1N	40915204	BGDXMJHWJDPFBT-SECBINFHSA-N	324.410	0.597	30	1	DCEF	
N#Cc1cnn(CCN2CCO[C@H](CNc3cccnn3)C2)c1	78893430	UIGUVUAZJAXRMU-CQSZACIVSA-N	313.365	0.358	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CC[C@H](O)[C@@]21COC(C)=O	238763009	XSPCIKPRPSUGDN-GXIKJIHCSA-N	324.373	0.949	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(C=O)[C@]1(C)[C@@]21CO1	169361774	DJQLPWGJZFWEOK-GHLYRHEWSA-N	322.357	0.761	30	1	DCEF	
CC[C@@H]1OC(=O)C2=C1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@]2(C)[C@@H]13	2356398229	WRLIWQZBEFNULP-QOTRSWDDSA-N	320.341	0.718	30	1	DCEF	
CC(C)[C@@H](NS(=O)(=O)CCc1ccccc1)C(=O)NO	14946067	NTGRIGCAFDWJFQ-GFCCVEGCSA-N	300.380	0.679	30	1	DCEF	
C=C(CO)[C@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O	238773950	HLIPHTRQCSGMCK-NSODJVPESA-N	304.298	0.800	30	1	DCEF	
C[C@@]12C(=O)O[C@H]3C=C4COC(=O)C=C4[C@@](C)([C@@H](O)[C@H]4O[C@H]41)[C@@H]32	2356441267	MJENRSWOSGZXHW-XERZBSGFSA-N	304.298	0.106	30	1	DCEF	
CC(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356396355	IXFZHHKHRVKVQM-CGYZALFLSA-N	320.341	0.934	30	1	DCEF	
C=CCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	28569782	MQWZPWNRRAJPNN-SUJAAXHWSA-N	318.410	0.720	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@](C)(O)[C@H]1CC=C(C)[C@@H]12	238742797	GHABOTPTVJEHOU-LZAMVTRMSA-N	322.357	0.724	30	1	DCEF	
C[C@]12C=CC(=O)[C@]3(C)[C@@H]1[C@H](C=C1COC(=O)C[C@@]13O)OC2=O	2356804603	ZHIHYYQOBIIYQJ-BPEMJNNCSA-N	304.298	0.298	30	1	DCEF	
N#Cc1ccc(NCCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1	40424071	KQTDWPQIVWQWQQ-STQMWFEESA-N	316.340	0.417	30	1	DCEF	
CS(=O)(=O)OCCCCOc1cccc(CNC(=N)N)c1	169351274	RHOHKPLNPSKULL-UHFFFAOYSA-N	315.395	0.805	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3[C@H](O)C[C@@H](O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238748421	ROZRLLOAWQAIAR-BSXUWRFASA-N	324.373	0.804	30	1	DCEF	
C=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)CC1	2356581931	QKJOREVIVNVECZ-VJQRDGCPSA-N	314.378	0.106	30	1	DCEF	
COC1=CC(=O)c2c(cc3c(c2O)C[C@H](O)[C@](C)(O)C3)C1=O	13378776	QNFWEYHUDXOXHJ-BLLLJJGKSA-N	304.298	0.512	30	1	DCEF	biogenic
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H]1CC=C(C)CC1	95912864	QKJOREVIVNVECZ-PRFSMCDRSA-N	314.378	0.106	30	1	DCEF	biogenic,in-vitro
COc1ccc2c3c1O[C@@H]1[C@@H](O)[C@@H]4O[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@]314	169364678	YKKBRPZURSPTDO-NQHYFCJGSA-N	315.369	0.712	30	1	DCEF	
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC)[C@@H](F)C(=O)NO	13587649	PWFIMOOUBGVUJW-OUAUKWLOSA-N	317.361	0.373	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120415	FLXYFXDZJHWWGW-XFHWEBQZSA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
C=CCn1c(=O)c(C)cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	29340581	JTSRTJFOYKHHBB-MXWKQRLJSA-N	307.310	0.463	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@]34O[C@@H]4[C@H]12	2356586437	ZYYHSYGMMLFTOT-RNCQJZAYSA-N	322.357	0.964	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]1C[C@@H](O)C(=C)[C@H]21	136685097	MGNFJSWTQIWKKB-BNXVZVHKSA-N	322.357	0.724	30	1	DCEF	biogenic
CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	230079028	NFFRTZSZVQIMDJ-VHFJVVPUSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
CC(C)(C)c1nn2cnnc2n(NC=C2C=CC(=O)C=C2)c1=O	13123366	JIGGRNAYSHGQQE-UHFFFAOYSA-N	312.333	0.706	30	3	DCEF	
Nc1nc2c(c(=O)[nH]1)N/C(=N\Cc1ccc(C(=O)O)cc1)CN2	13552301	HYJDIDXPICCBQN-UHFFFAOYSA-N	314.305	0.486	30	1	DCEF	in-vitro,metabolite
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(CO)=CC(=O)[C@H]21	2356433823	VZLHZUGEKWONKT-UNSIBWINSA-N	310.346	0.068	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@@]1(C)[C@]21CO1	6050506	YIFMFXZUYBFVFL-FAMDUTLLSA-N	324.373	0.554	30	1	DCEF	in-man
C#CC=C[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@@H](O)C[C@@H]1O	2356801681	RPYIBYCAUZMRCA-QNILMXGZSA-N	312.362	0.148	30	1	DCEF	
C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)CC(=O)NC1=O	96173778	VHGHGDDEMLRPSI-MRXNPFEDSA-N	316.288	0.456	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3C=C(C)CC[C@]3(C=O)[C@]1(C)[C@@]21CO1	169361775	DJQLPWGJZFWEOK-UHHWVPJJSA-N	322.357	0.761	30	1	DCEF	
COC(=O)c1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl	103200067	DSSFLEYRVNXRTJ-UHFFFAOYSA-N	313.701	0.475	30	1	DCEF	
CO/N=C(\C#N)C(=O)NC(=O)OCC(=O)N(C)c1ccccc1	103178988	CURXUVZETOLIIS-GZTJUZNOSA-N	318.289	0.428	30	1	DCEF	
CC(=O)OC[C@@]12[C@H](C=C(C)C[C@H]1O)O[C@H]1[C@H](O)C[C@@]2(C)[C@]12CO2	2356859297	STALRVVTTNCRSI-FMIBNLNISA-N	324.373	0.554	30	1	DCEF	
CC(C)C[C@@H](NC(=O)NCc1ccncc1)C(=O)NCC#N	82061225	YQBUTWWOXVEFRZ-CYBMUJFWSA-N	303.366	0.935	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H]12	165826672	TVXMVPIXPQJTJQ-ORTRCKOXSA-N	324.373	0.804	30	1	DCEF	
CN1C(=O)N(CC(=O)NO)C(=O)[C@@]12CCCc1ccccc12	1857552196	MTYYEUYVHBTXJY-HNNXBMFYSA-N	303.318	0.618	30	1	DCEF	
C/N=C(/NC(N)=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	25964786	RPBAVDJWWGGNKS-RYUDHWBXSA-N	317.349	0.375	30	1	DCEF	
CC1=C(N2C[C@@H]2C)C(=O)C(CCOC(N)=O)=C(N2C[C@H]2C)C1=O	253663377	IABQUQVYSFPPLT-XHLQHBSQSA-N	319.361	0.560	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cnccc12	169312160	VLGXXWPDZBNZCC-NSHDSACASA-N	309.329	0.874	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](C=O)[C@@]1(C)C(=O)C[C@@H](OC)[C@H]1[C@@H](C)[C@H]2O	2356380184	UWFZZWKKSVZEOY-BLLAYFGGSA-N	322.357	0.520	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](O)[C@@H](C)OC3=O	2356473444	GCBHOICQSSPFDL-IBDLBZOISA-N	320.253	0.599	30	1	DCEF	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NO)cc1	13801716	WFVYENBQHIIIQE-LBPRGKRZSA-N	314.363	0.744	30	1	DCEF	
C#CCNC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2	35788580	VQWUSUUKOYJUGV-UHFFFAOYSA-N	322.303	0.995	30	1	DCEF	
N#Cc1cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2cc1C(F)(F)F	586885392	CCTJELFDAGOJMR-RKDXNWHRSA-N	315.207	0.932	30	1	DCEF	
C#CCC(CC#C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	13520810	AUCTYKZCPSWUEL-UHFFFAOYSA-N	321.354	0.760	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@H](O)[C@H]12)[C@@](C)(O)CC[C@H]3OC(C)=O	2356567267	NPTBZGXGBKTMNY-IIPALEHXSA-N	324.373	0.948	30	1	DCEF	
C=C1C[C@]2(C[C@@H]3[C@@H]1CC[C@]3(C)O)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356324696	JTXJEPXSEBPJMI-BAXZMQLHSA-N	306.358	0.772	30	1	DCEF	
N#Cc1nc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2nc1C#N	587250803	ZGKRSPMEEMOTRH-UHFFFAOYSA-N	319.284	0.973	30	1	DCEF	
CC1=CO[C@]2(CC[C@@]34OC(=O)[C@H]2[C@]3(O)OC(=O)C=C4C)C1=O	2356333160	NXSJMBWUYLXNQM-KJEVXHAQSA-N	306.270	0.126	30	1	DCEF	
C[n+]1ccn(CCCNS(=O)(=O)c2ccccc2)c1/C=N/O	28771212	ZJFAWFGHUQTDMU-UHFFFAOYSA-O	323.398	0.489	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@H]1C[C@@H](O)[C@H](C)[C@H]12	95909846	COXQDQYOHKNGJS-VUOBGPGGSA-N	324.373	0.804	30	1	DCEF	biogenic,in-vitro
N#Cc1cc2nc(-c3cc(S(N)(=O)=O)c[nH]3)[nH]c2cc1C#N	586929077	ANJKEPPJWXMFHL-UHFFFAOYSA-N	312.314	0.949	30	1	DCEF	
O=c1nc(/N=C\N2CCCC2)ccn1[C@H]1C[C@H](F)[C@@H](CO)O1	169314920	QZWCOWSNHGLTJD-KYAVWGIQSA-N	310.329	0.617	30	1	DCEF	
C[n+]1ccc(COc2ccc(/C=N/NC3=NCCN3)cc2)cc1	26827411	LHIROHIGOUHIDO-UDWIEESQSA-N	310.381	0.973	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)C[C@H](O)[C@@]12CO	2356843264	NKCFJIIVGLENIK-YNLUIRMOSA-N	324.373	0.554	30	1	DCEF	
N#Cc1ccc2c(=NC3=NC[C@@]4(CN5CCC4CC5)O3)nc[nH]n12	1772616253	IFRALMVMHCDMMY-INIZCTEOSA-N	323.360	0.285	30	1	DCEF	
C[C@@H]1NC(=O)[C@H](C#N)[C@H](C)[C@H]1CCC(=O)NCC(=O)C1CC1	618015486	WWEVQGVHMIYCHP-LYIQGSDWSA-N	305.378	0.772	30	1	DCEF	
C=CC(C)(C)[C@H](C=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356617302	XHAYFIUIJVKIEL-ULXLPNHUSA-N	316.394	0.350	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34245456	FLXYFXDZJHWWGW-JTAWPXLSSA-N	316.394	0.494	30	1	DCEF	in-man
C/C(=N/NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)c1	36178630	YWQDIJCAXICZIA-BSHIDLADSA-N	308.436	0.801	30	1	DCEF	
N#Cc1c(N)nc2c3c1NC(=O)[C@H](C(N)=O)[C@@H]3c1ccccc1O2	31871707	BTBFYWGLFXMTEP-KOLCDFICSA-N	321.296	0.827	30	1	DCEF	
C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC=C(C)CC1	136397321	QKJOREVIVNVECZ-RCZWDNKTSA-N	314.378	0.106	30	1	DCEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3OC(N)=O	13894098	HAVQEGFYIHKRBD-ZETCQYMHSA-N	302.290	0.392	30	1	DCEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(C)=O)C(C)(C)C[C@@H]3[C@H](C)[C@H](O)C2=O	2356323153	IZEHSXXATFMGEB-WEKQKOCRSA-N	324.373	0.600	30	1	DCEF	
C=C(CO)[C@@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O	2356614086	HLIPHTRQCSGMCK-KANYHAFZSA-N	304.298	0.800	30	1	DCEF	
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NCCCN(C)C)[n+]2[O-]	100919207	OXWKWOCIWLGUFO-UHFFFAOYSA-N	301.350	0.650	30	1	DCEF	
C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCC1	28816309	WCZSMXSFLKVYSI-XUXIUFHCSA-N	304.394	0.490	30	1	DCEF	
CCCCN1CCN(CCNCC(=O)N2CCC[C@H]2C#N)C1=O	43023180	WBAWKFGTFDLWAR-AWEZNQCLSA-N	321.425	0.628	30	1	DCEF	
O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO	40408107	KKMCPDKFGBXVNL-WDGODYKHSA-N	319.361	0.888	30	1	DCEF	in-vivo
C[C@@H]1C[C@@H]2O[C@@H]2CC[C@@H]2CC(=O)C=C3NC(=O)[C@](C)(C1=O)[C@]32O	2356325233	NSJVBGMLBQMMIK-JUMZFIQPSA-N	319.357	0.483	30	1	DCEF	
O/N=C/c1cccc[n+]1-c1cc(-[n+]2ccccc2/C=N/O)on1	45368950	FJRSRMVLAGBSMF-UHFFFAOYSA-P	311.301	0.844	30	1	DCEF	
CC1=CC(=O)[C@@]2(CN1C)N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963509606	OIDJQWLIVIAMGP-YVEFUNNKSA-N	316.357	0.913	30	1	DCEF	
O=C(NO)[C@](O)(Cc1ccccc1)C(=O)NCc1ccccc1	13528358	UGSSMGYBOXALAU-KRWDZBQOSA-N	314.341	0.782	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1	13679158	XGTIVPZSNDKUFO-HNNXBMFYSA-N	314.389	0.797	30	1	DCEF	
CCCCCC[C@](C)(O)C(=O)[C@]12O[C@@H]1[C@@](O)(C(C)C)NC2=O	2356327503	BYUPZWWVBGDJCD-TUUVXOQKSA-N	313.394	0.889	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](O)[C@@H]12)[C@@H](O)C(=O)[C@]3(C)OC	238734568	GAMKIMZLPVTBDV-XBZKDHOBSA-N	308.330	0.130	30	1	DCEF	
CC#CCOc1ccc(S(=O)(=O)N(CO)C(=O)OC)cc1	28527695	WREMVLDPVFIJOU-UHFFFAOYSA-N	313.331	0.796	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C=C[C@@]3(C)O)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]12	96085335	RWFXDGCFFQYKOB-CYYZGTNASA-N	322.357	0.724	30	1	DCEF	in-vitro
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@@H]2[C@H]1[C@H](OC(C)=O)C[C@]2(C)O	2356462895	IKJNAGNFSBACBO-ISUJKZOXSA-N	322.357	0.724	30	1	DCEF	
C[C@@H](N)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/c1cccc(N)n1	32304099	IBYVCSBRMYGDRR-SFYZADRCSA-N	309.326	0.789	30	1	DCEF	in-vitro,metabolite
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	5439031	IRXDUBNENLKYTC-NWVXJKNISA-N	324.373	0.554	30	1	DCEF	in-man
C/C(=N\NC(=S)N1CCN(C)CC1)c1nc2cccnc2[nH]1	17257683	CYVVQRKKVHBATL-VCHYOVAHSA-N	317.422	0.804	30	1	DCEF	
C[C@@](O)(CO)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1	653759955	OPYPWMGWBUCOSQ-RZNLEFLGSA-N	324.373	0.292	30	1	DCEF	
Clc1ccc([I+]c2cccs2)cc1	100372973	MVHPZGBKMLGXPE-UHFFFAOYSA-N	321.590	0.530	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@@]12CO2	255979520	IRXDUBNENLKYTC-LHNJRNKTSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H]([C@H](O)[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356400596	DCPZHDYUXBYXIR-BETFMMNMSA-N	322.357	0.868	30	1	DCEF	
CCC1=C(N2CC2)C(=O)C(CCOC(N)=O)=C(N2CC2)C1=O	100840578	GRTFORAHWKYGRB-UHFFFAOYSA-N	305.334	0.173	30	1	DCEF	
CN1C(=O)[C@H](CC(=O)O)S/C1=N\N/C=C1\C=CC(=O)C=C1O	103755461	BCDILRFQBMMDFQ-WLGHNBJHSA-N	323.330	0.360	30	3	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2OC(C)=O	238783921	VIWLMLFCULMYHH-BJKPQRAVSA-N	320.341	0.788	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	5439036	IRXDUBNENLKYTC-FVSVBAFRSA-N	324.373	0.554	30	1	DCEF	in-man
C=C[C@H](C=C(C)C)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754870	PYRIQCKRAKOMEB-JSLGZRHDSA-N	316.394	0.350	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499487	FLXYFXDZJHWWGW-IBPCWRJOSA-N	316.394	0.494	30	1	DCEF	
COC1=Cc2c(N3CCOCC3)c(=O)[nH]c3ccnc(c23)C1=O	2356811171	BEWYNTBCESUTKF-UHFFFAOYSA-N	313.313	0.943	30	1	DCEF	
CC1=CO[C@]2(CC[C@@]34OC(=O)[C@H]2[C@@]3(O)OC(=O)C=C4C)C1=O	2356333166	NXSJMBWUYLXNQM-SDJAHQOYSA-N	306.270	0.126	30	1	DCEF	
N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	103147754	PTXWTSYQDSBJGU-UHFFFAOYSA-N	314.232	0.963	30	1	DCEF	
CN(C)/C=N/C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	26376066	VBPZHQPSBXLMOU-VIZOYTHASA-N	318.724	0.899	30	1	DCEF	
C#C[C@]1(CO)C[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@H]1O	1857755434	PDIXLVQZOFDXLW-HHURGBBESA-N	307.741	0.370	30	1	DCEF	
CCOC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@H]3O[C@@H]32)C1	102846658	OZOMYOORCOATGC-WCABBAIRSA-N	316.107	0.694	30	1	DCEF	
N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/N=C(N)N)cc2)cc1	43393822	MYDAQHDAAORHJC-VGENTYGXSA-N	322.376	0.778	30	1	DCEF	
N#Cc1nc(Cl)cc2nc(CNCCNCC(=O)O)[nH]c12	587228261	AACUEGNHSWUYRL-UHFFFAOYSA-N	308.729	0.247	30	1	DCEF	
CNC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1	13600814	HPYWHIXRPANABT-UHFFFAOYSA-N	305.367	0.539	30	1	DCEF	
C=C1C(=O)[C@H](OC(C)=O)C=C(C)[C@H](O)[C@H](O)[C@@H]2[C@@H]1C[C@]2(C)CO	2356566269	XXGBCFDTQQQLPZ-DUUYBOGCSA-N	324.373	0.360	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]34O[C@H]4[C@H]12	49808481	ZYYHSYGMMLFTOT-MACYQYCFSA-N	322.357	0.964	30	1	DCEF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@H]1S)C(N)=O	13798390	JFWDWFXCGCCNKI-ZRUFSTJUSA-N	313.423	0.066	30	1	DCEF	
CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1	26579159	QAVMBNFNRRNITG-KBPBESRZSA-N	324.402	0.337	30	1	DCEF	
CCOC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@@H]3O[C@H]32)C1	299813711	OZOMYOORCOATGC-IQJOONFLSA-N	316.107	0.694	30	1	DCEF	
N[C@@H](CSC(Cc1ccccc1)=NO)C(=O)NCC(=O)O	2356284516	FRNQPMDCZLCKPZ-JTQLQIEISA-N	311.363	0.278	30	1	DCEF	
CN1C(=O)/C(=N\N=C(\S)N2CCOCC2)c2ccccc21	101924461	IJUHMHHYLXPELA-QINSGFPZSA-N	304.375	0.985	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	27555717	XNMKZFPPUIRZDT-KGLIPLIRSA-N	313.313	0.530	30	1	DCEF	
CC[n+]1ccn(CO[C@H](C)[C@H](C)S(C)(=O)=O)c1/C=N/O	28768832	FCOVSLSJUDMUAD-MNOVXSKESA-O	304.392	0.399	30	1	DCEF	
CC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(N2CC2)=C(C)C1=O	28014258	NQZOVFCHRAVETO-VIFPVBQESA-N	301.302	0.860	30	1	DCEF	
CCOc1nc(NC(=O)CN2CCOCC2)cc(N)c1C#N	14960117	XGCPEICJICGVBY-UHFFFAOYSA-N	305.338	0.205	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCCCC2)CN1	28816295	IQCOWROPCJZUPP-KKUMJFAQSA-N	318.421	0.882	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)[C@H](C[C@@H]12)[C@@](C)(OC(C)=O)C[C@H]3O	2356496621	LYXJKCKFLUJLMJ-XOTRSJJJSA-N	324.373	0.948	30	1	DCEF	
C=C1C(=O)[C@H](OC(C)=O)C=C(C)[C@H](O)[C@H](O)[C@@H]2[C@H]1C[C@@]2(C)CO	2356566271	XXGBCFDTQQQLPZ-RMPFVPACSA-N	324.373	0.360	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@H](O)[C@@](C)(O)C3	238757339	OTXBDIOUMQXGQD-HWPZZCPQSA-N	320.297	0.218	30	1	DCEF	
C#CCSC[C@H](NC(=O)c1cc(O)cc(O)c1)C(=O)OC	1857569278	UESQKEGIOZGFOX-LBPRGKRZSA-N	309.343	0.736	30	1	DCEF	
CC[C@@](C)(C#N)NC(=O)c1cn(C)nc1OS(C)(=O)=O	103289412	HEVWQMBZCBJWRW-NSHDSACASA-N	300.340	0.181	30	1	DCEF	
NC(N)=NCCCC(NC(=O)[C@@H](N)Cc1ccccc1)=C(O)O	69487623	XICSVOGAKDPJMK-NSHDSACASA-N	321.381	0.011	30	1	DCEF	endogenous,in-vitro
C[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1	11688339	UKHIXBAHBRUVMS-CMPLNLGQSA-N	308.334	0.720	30	1	DCEF	
COC1=CC(=O)C2=C(C[C@]3(C)C(=C2)C(CO)=CC[C@@H]3O)C1=O	86031055	MRGIIGDGPRVYJG-DOTOQJQBSA-N	302.326	0.985	30	1	DCEF	
CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC	95556011	XIVQQGYSZPSBSE-RWHKXBQASA-N	319.442	0.167	30	1	DCEF	
C=C[C@H](C=C(C)C)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754867	PYRIQCKRAKOMEB-JEWKUQAESA-N	316.394	0.350	30	1	DCEF	
N=CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	261107443	HQPRPQJLFQTVKF-YXMSTPNBSA-N	316.357	0.895	30	1	DCEF	
CC(=O)N[C@H]1CN2/C(=N/c3ccccc3)SC[C@@H]2[C@@H](O)[C@H]1O	1772624852	YMRLKKHEEMCWNN-ZVCNHTCMSA-N	321.402	0.332	30	1	DCEF	
CC(F)(F)Oc1ccc(C(=O)N[C@H](CO)C(=O)NO)cc1	26838830	MEAQKHLVXGIGHL-SECBINFHSA-N	304.249	0.274	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(COC(C)=O)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	2356331826	RUNZKQMPDVGJMW-SRMUXQRQSA-N	318.325	0.854	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@@H]3C[C@H]12	2356460456	VZFBNWGMEVXQFE-OXNUAJRBSA-N	324.373	0.948	30	1	DCEF	
O=C(CNC(=O)[C@@H]1COc2ccccc2O1)OCCCS	13586944	DFCSHWOFMZCLMJ-LBPRGKRZSA-N	311.359	0.806	30	1	DCEF	
C=C(CC)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356565487	YGQYJOXSFYPTCU-BAYHKCFCSA-N	302.367	0.741	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(C)=O)[C@@H]12)C[C@@H](O)[C@]3(C)O	211898011	DUMKUKZNNKJULU-XFQLPGMZSA-N	322.357	0.868	30	1	DCEF	
NC(N)=NCCC[C@@H](NCc1c[nH]c2ccccc12)C(=O)O	13440177	KCCJNGICTCRAKO-CYBMUJFWSA-N	303.366	0.764	30	1	DCEF	
C=CCNc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1	3801415	PFUSUHXAXOXIIN-DJLDLDEBSA-N	322.394	0.364	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@@H](O)[C@@H]12	2356287959	SRKZJEFGEZRGMH-ICOLQDTHSA-N	310.346	0.558	30	1	DCEF	
CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)[C@H](O)[C@]3(C)[C@@]1(C)[C@]21CO1	2356515335	KREVUFSFWPJIEJ-BJLFQGRBSA-N	322.357	0.761	30	1	DCEF	
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H]1C(=C)CO	2356654139	OSZSQEMQQWSUGG-IYUAZRENSA-N	324.373	0.829	30	1	DCEF	
C[C@@H]1O[C@H](CC(=O)O)[C@H](O)C2=C1C(=O)c1c(O)cccc1C2=O	2356703174	PZJYPLSCPDKCRN-SOVORAEISA-N	318.281	0.691	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@@H](OC(C)=O)C(=C)[C@]3(O)C[C@H]12	238762734	XRCCPOSHMKZPFI-UXOPVDJMSA-N	320.341	0.886	30	1	DCEF	
C=CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13537007	ABCZDKKGRJFGCA-VXGBXAGGSA-N	313.398	0.645	30	1	DCEF	
CC1(C)CC(=O)c2c(ccc(C(=O)C[C@@](N)(C=O)CO)c2N)O1	238779160	MZJBLCYABOIFMK-MRXNPFEDSA-N	320.345	0.474	30	1	DCEF	
CCOC(=O)[C@@]1(N)CSC2=C1C(=O)c1ncccc1C2=O	27987724	FGBQTZJYNSERFX-CQSZACIVSA-N	304.327	0.722	30	1	DCEF	
C=C(COC(C)=O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=CC(=O)[C@@]2(C)O	2356545175	GJVVAOXEEHAGBA-BRWVUGGUSA-N	320.341	0.632	30	1	DCEF	
O=C1N[C@H](C(=O)NCCCO)CCCCCC[C@@H]1CS	27299378	BBWAYRDANDBODQ-NEPJUHHUSA-N	302.440	0.870	30	1	DCEF	
C=C1[C@H](OC(C)=O)C[C@H](O)[C@@H]2CCC3=C(CO)C(=O)O[C@@H]3[C@@H]12	2356670405	OEOLXGZNZFYBON-DJIJKHNZSA-N	308.330	0.479	30	1	DCEF	
CS(=O)(=O)ON1C(=O)C[C@H](Cc2cccc(F)c2)C1=O	40786443	UQROVTYRAYSRCQ-VIFPVBQESA-N	301.295	0.635	30	1	DCEF	
CC(=O)N(O)CC[C@@H](n1cc(C(C)(C)C)nn1)P(=O)(O)O	95597110	BFETUZZWLQNLAA-JTQLQIEISA-N	320.286	0.880	30	1	DCEF	
CCC(=O)N[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	28107575	YWNJYQMVGLUXHQ-SECBINFHSA-N	314.345	0.823	30	1	DCEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	238773471	IRXDUBNENLKYTC-ZAXVWJELSA-N	324.373	0.554	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H]1[C@@H]3N1C	100806059	FOELQKWZMAGDEK-DOVFCUCASA-N	316.317	0.064	30	1	DCEF	
NC(=O)OCc1c2c(n3c1[C@@H]1C[C@@H]1C3)C(=O)C=C(N1CC1)C2=O	1539053	XDFATVWIYLVDKH-HTQZYQBOSA-N	313.313	0.779	30	1	DCEF	
N#CCNC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1	621430527	YCNZXUQKXXCEKU-NSHDSACASA-N	305.290	0.396	30	1	DCEF	
CCOC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@H]3O[C@H]32)C1	299813710	OZOMYOORCOATGC-FXPVBKGRSA-N	316.107	0.694	30	1	DCEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	5439033	IRXDUBNENLKYTC-ZUKRZWFUSA-N	324.373	0.554	30	1	DCEF	in-man
C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O	29477613	RYRGBDZKTRJOQS-ONGXEEELSA-N	322.386	0.854	30	1	DCEF	
Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN(C)C	66101716	LWXCFBKZXXLUFT-KAMYIIQDSA-N	307.379	0.418	30	1	DCEF	
CC[C@@H]1OC(=O)C2=C1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@@]2(C)[C@H]13	2356398224	WRLIWQZBEFNULP-FPCUJWCLSA-N	320.341	0.718	30	1	DCEF	
Cn1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)nc1N	28263217	INBRYKSSUFJZHC-NEPJUHHUSA-N	314.349	0.954	30	1	DCEF	
N=C(CCSCc1csc(N=C(N)N)n1)NC(N)=O	27982203	DDFUGJYDTVVFBO-UHFFFAOYSA-N	301.401	0.317	30	1	DCEF	
CC(=O)OC[C@@]12[C@H](C=C(C)C[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]12CO2	2356859295	STALRVVTTNCRSI-DKGRAKJVSA-N	324.373	0.554	30	1	DCEF	
CN(C)S(=O)(=O)ON1C(=O)C[C@@H](Cc2ccccc2)C1=O	40662493	KYYDNLFWRVRYKT-LLVKDONJSA-N	312.347	0.342	30	1	DCEF	
CCN(/C=N\c1ccn([C@@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1)CC	169315733	JQCCSHJASHDZNE-CTNNEKGLSA-N	312.345	0.863	30	1	DCEF	
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(CC)CC)C1	6594086	KPTAHTDOOMBOTQ-GFCCVEGCSA-N	303.428	0.587	30	1	DCEF	
C/C(=N\NC(=N)N)c1cccc(/C(C)=N/NC(=N)N)c1[N+](=O)[O-]	27318830	AUTHILDJYDJPQZ-PGUOUAKWSA-N	319.329	0.009	30	1	DCEF	
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@H]4[C@@H](C2)N(C)CC[C@]314	5966751	CZFLZQNGKYPMPO-FABPZWMKSA-N	313.353	0.921	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)[C@@H]2O[C@@H]2[C@H]3[C@H]1C5	72283649	DEEPRWXYIHNJOV-FHBWQOKHSA-N	301.342	0.409	30	1	DCEF	
CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(CO)c1)C(=O)NO	14946074	ZQXHORIGYRMKDO-LLVKDONJSA-N	320.342	0.126	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C(=O)C=C(C)[C@H]21	2356409061	XJKBWSJUIBULHX-DOAAZLQMSA-N	320.341	0.932	30	1	DCEF	
CC(C)(C)C(=O)N[C@H](C(=O)NO)c1cccc(C(=N)NO)c1	653780533	ZCBCYVCKIUAADM-JTQLQIEISA-N	308.338	0.700	30	1	DCEF	
O=C1C(OCCCCCCCCCO)=C(O)O[C@H]1[C@H](O)CO	101329459	ZXIBAMIEUVXEMB-YPMHNXCESA-N	318.366	0.774	30	1	DCEF	
COC(=O)c1cc(O)c2c(c1)O[C@]1(C)OC=CC(=O)[C@@]1(O)O2	13385063	IZJISFITYXEVHJ-UONOGXRCSA-N	308.242	0.468	30	1	DCEF	biogenic
CCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1	43606230	CNZQEFWBFMZZJO-KBUPBQIOSA-N	313.398	0.793	30	1	DCEF	
COC1=CC(=O)c2c(cc3c(c2O)C[C@@H](O)[C@@](C)(O)C3)C1=O	13378777	QNFWEYHUDXOXHJ-WBMJQRKESA-N	304.298	0.512	30	1	DCEF	biogenic
C=C1C[C@]2(C[C@@H]3[C@H]1CC[C@]3(C)O)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356324703	JTXJEPXSEBPJMI-VGYDDWJDSA-N	306.358	0.772	30	1	DCEF	
CN(CC#N)CC[C@@H]1CC[C@@H](O)[C@H](C(=O)Nc2nccs2)O1	2356859575	SVYDJMXIFWILNZ-QJPTWQEYSA-N	324.406	0.836	30	1	DCEF	
C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@H]1[C@H](O)CC(C)=O	238739251	KRJJHEXPFIEQEN-DZGBDDFRSA-N	308.330	0.729	30	1	DCEF	
N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/NC(=N)N)o2)cc1	1857614889	OHVNTKFQZGNCMO-OKXCLTPOSA-N	312.337	0.581	30	1	DCEF	
C=C1CCC(=C(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356445212	YOZQMZVYGFZOLZ-VJQRDGCPSA-N	314.378	0.248	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@]3(C)C[C@H]12	238759691	IZSZHIWOGGFJCR-PDJHQFDHSA-N	324.373	0.804	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)NCc1ccccc1	28477442	GGFAOTAJDWCMLQ-KBPBESRZSA-N	300.362	0.535	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccc2)nc1N	73129940	DOADNPZTVBOYFT-UHFFFAOYSA-N	319.756	0.738	30	1	DCEF	
CN(CC#N)CC[C@@H]1CC[C@H](O)[C@H](C(=O)Nc2nccs2)O1	2356859576	SVYDJMXIFWILNZ-SDDRHHMPSA-N	324.406	0.836	30	1	DCEF	
CCOC(=O)C(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26580128	YLQDJRDANYFWOG-OLZOCXBDSA-N	318.329	0.811	30	1	DCEF	
C=C1NN(C)C(=O)C[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963526132	NLBMQCDACXSEQA-MEDUHNTESA-N	317.345	0.375	30	1	DCEF	
CCOc1cc(C(=O)N=C(N)N)nc2cc3c(cc12)OCO3	29485924	MPWIZPFPGBVNAA-UHFFFAOYSA-N	302.290	0.776	30	1	DCEF	
COC1=CC(=O)[C@]2(O)C(=O)c3c(O)cc(C)cc3O[C@@]2(C)[C@@H]1O	82123082	WESQUQYFCOTLBY-KBMXLJTQSA-N	320.297	0.239	30	1	DCEF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@@]1(C)O[C@H]21	2356600838	BJPFXUIOSIBHJD-FYSKXKITSA-N	323.389	0.929	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(=C)[C@]1(O)C=C[C@@](C)(O)[C@H]21	14810288	IUILTRTZOIEUTM-OIMURUBLSA-N	320.341	0.644	30	1	DCEF	biogenic
Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1	96913792	BABWQFFJTWEXGD-GJZGRUSLSA-N	324.388	0.866	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](COC(C)=O)[C@@H](O)C[C@H]3C(=C)[C@@H](O)C[C@H]12	2356744094	BTSLTOSSMGTNJN-PXAKHZPESA-N	322.357	0.581	30	1	DCEF	
CC(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238786344	IXFZHHKHRVKVQM-JBHDXJQHSA-N	320.341	0.934	30	1	DCEF	
COC1=CC(=O)c2cc3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)[C@H]3O	84758396	NRHMPEJAWNKHLC-IMJJTQAJSA-N	320.297	0.003	30	1	DCEF	
N#Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)F)C(=O)O)cc1	27314295	YNAGSTQOQMQCNX-MRVPVSSYSA-N	315.207	0.628	30	1	DCEF	
C=C1[C@H]2[C@@H]3OC(=O)C(CO)=C3CC[C@H]2[C@@H](O)C[C@H]1OC(C)=O	2356670407	OEOLXGZNZFYBON-VNUKXSOBSA-N	308.330	0.479	30	1	DCEF	
C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O	98207815	BHIGINKEEFZJGX-YIXHJXPBSA-N	316.206	0.722	30	1	DCEF	in-vitro
O=c1c([N+](=O)[O-])cc(Br)c[c-]1/C=N/n1cnnc1	169691457	OCRVQLZQYREOHA-QLKAYGNNSA-N	311.075	0.910	30	1	DCEF	
O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO	10450329	WWQRPJINVFSPDF-UHFFFAOYSA-N	320.195	0.166	30	1	DCEF	
C[C@]12C=CC(=O)[C@]3(C)[C@@H]1[C@@H](C=C1COC(=O)C[C@@]13O)OC2=O	2356804606	ZHIHYYQOBIIYQJ-USRAXYSHSA-N	304.298	0.298	30	1	DCEF	
COC1=C[C@@H]2[C@@H]([C@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	253714039	YDSWKUKAKUOCTE-KVUHURRZSA-N	304.298	0.024	30	1	DCEF	
C[C@@H](CNC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)O	11688337	XTFIXWUUKYXPQI-JQWIXIFHSA-N	308.334	0.578	30	1	DCEF	
N[C@@H](CC1=C/C(=N\NCc2ccccc2)C(O)=CC1=O)C(=O)O	58638490	NERVXQLOUNZHAC-NHLWYUBBSA-N	315.329	0.885	30	1	DCEF	in-vitro
COC1=C[C@H]2[C@@H]([C@@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	27843848	YDSWKUKAKUOCTE-CSZLLHCOSA-N	304.298	0.024	30	1	DCEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc1	28647443	ICISPHGVMHWYTI-UHFFFAOYSA-N	318.351	0.531	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC1	98084284	MONAHUOUARCHLM-QMRPARGFSA-N	316.394	0.185	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](O)[C@H](O)[C@@H]12	2356523284	LZEXZCOZZNJRBO-ZOBORPQBSA-N	308.330	0.646	30	1	DCEF	
C=C1[C@H]2[C@H]3OC(=O)C(CO)=C3CC[C@H]2[C@@H](O)C[C@H]1OC(C)=O	2356670406	OEOLXGZNZFYBON-MQFWEAQZSA-N	308.330	0.479	30	1	DCEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)CN1CCOCC1	95897727	JHBWGQFQSSWMFS-HLLBOEOZSA-N	315.373	0.198	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C[C@@H](OC(C)=O)C=C1[C@@H](C)[C@H]2O	299888081	ZVVSQMWOBFDRCJ-XJEKAHALSA-N	322.357	0.724	30	1	DCEF	
CC1=CC(=O)[C@]2(CN1C)N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963509598	OIDJQWLIVIAMGP-SJCJKPOMSA-N	316.357	0.913	30	1	DCEF	
CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	103292352	NRPCZWUIOZTKHN-FMIVXFBMSA-N	304.763	0.938	30	1	DCEF	
NC(=S)N/N=C1\CCN([N+](=O)[O-])c2ccc([N+](=O)[O-])cc21	96908455	LNSPXTPCTNBACN-XYOKQWHBSA-N	310.295	0.534	30	1	DCEF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)CCC#N	618013432	POFMGXKJEDESAL-HUBLWGQQSA-N	315.377	0.566	30	1	DCEF	
C=CCSC[C@@H](NC(=O)[C@@H](N)CSCC=C)C(=O)O	2356406043	LHULZANLATXLRF-VHSXEESVSA-N	304.437	0.722	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@@H](C)[C@H]21	2356392468	COXQDQYOHKNGJS-GIOYBARZSA-N	324.373	0.804	30	1	DCEF	
Cc1[nH]cnc1CSCC/N=C(\N)NCCc1c[nH]cn1	29217472	KECPYRIFXFYANX-UHFFFAOYSA-N	307.427	0.821	30	1	DCEF	
COC1=CC(=O)c2c(cc3c(c2O)C[C@@H](O)[C@](C)(O)C3)C1=O	13378778	QNFWEYHUDXOXHJ-MLGOLLRUSA-N	304.298	0.512	30	1	DCEF	biogenic
CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(C=O)c4)O[C@@H]3[C@H]2O1	653884662	TYMVWPJZGGPCSW-XJFOESAGSA-N	304.107	0.486	30	1	DCEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@](O)(CO)C[C@@H]3O	2356496679	XVCPEZQLCJCIEA-RWXZZMGUSA-N	324.373	0.050	30	1	DCEF	
C[C@@H]1CC(=O)O[C@@H]1[C@]1(CO)O[C@@]12Oc1cccc(O)c1C2=O	2356780786	GMXVFWXVGODVLD-SVLSUVFQSA-N	306.270	0.377	30	1	DCEF	
O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	17837599	SQWBCPZOMLACLW-QCXYVZHKSA-N	312.281	0.688	30	1	DCEF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)C2	38819663	YTDYKYPXYRZGQN-ZWEPEPIOSA-N	308.330	0.359	30	1	DCEF	biogenic,in-vitro
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCSCC2)CN1	28816301	NWZHZMDXCGTRIQ-AVGNSLFASA-N	322.434	0.054	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@H]4O[C@@H]4C[C@@]3(O)C(C)=C[C@H](OC(C)=O)[C@@H]12	238736380	GFAJBEJRPZDCKF-LIRPYQAWSA-N	306.314	0.494	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@H](O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238755958	KSWNBCFFKSOABQ-OYLRCUMESA-N	322.357	0.820	30	1	DCEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CCC)c1=O	1857637558	OWIJVFJLBVPSDM-CYBMUJFWSA-N	304.394	0.371	30	1	DCEF	
CCOC(=O)C(=O)Nc1cccc(N2CCOCC2)c1C#N	27850379	IMLYGZSUOCLRLL-UHFFFAOYSA-N	303.318	0.896	30	1	DCEF	
CCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330478	MOLTVVWUFKDJJI-URLPEUOOSA-N	317.426	0.459	30	1	DCEF	
CN1[C@@H]2C[C@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12	100660280	JEJREKXHLFEVHN-SDMOBSHPSA-N	319.357	0.022	30	1	DCEF	
CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCCO)n2)o1	28759327	GGQCWLDZSFHTHB-UHFFFAOYSA-N	323.378	0.567	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)CC1	98084289	MONAHUOUARCHLM-BFJFDDTBSA-N	316.394	0.185	30	1	DCEF	
CCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@H](O)C1=O	169729481	FVRJJZJLLFQSKZ-ZWKOPEQDSA-N	302.323	0.106	30	1	DCEF	
O=C1C=C[C@@]23C[C@@](O)(COC2=C1O)Cc1cc(O)c(O)cc13	2356608206	IHCFVYKTMXRSCQ-CVEARBPZSA-N	302.282	0.952	30	1	DCEF	
O=C(CNC(=O)[C@H]1COc2ccccc2O1)OCCCS	13586945	DFCSHWOFMZCLMJ-GFCCVEGCSA-N	311.359	0.806	30	1	DCEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=S)NC1=O	103159553	IWBUOUMNVHFWRB-ZZXKWVIFSA-N	319.298	0.324	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)C[C@](C)(O)C1	2356498617	DGBJOTSGQUQQJO-ZKANADHPSA-N	320.297	0.688	30	1	DCEF	
COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)NO)ccc1O	95590948	DYVCYPBHACPEKA-ZRQQLDRUSA-N	306.318	0.910	30	1	DCEF	
CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1	13537375	DQDPBMDGDOPPLK-UHFFFAOYSA-N	312.347	0.215	30	1	DCEF	
COc1ccc(N=c2nc(C#N)nc(N3CCOCC3)[nH]2)cc1	1857766689	CALQBMIVHDWFTN-UHFFFAOYSA-N	312.333	0.754	30	1	DCEF	
CC1(C)CC(=O)c2c(ccc(C(=O)C[C@](N)(C=O)CO)c2N)O1	2356421521	MZJBLCYABOIFMK-INIZCTEOSA-N	320.345	0.474	30	1	DCEF	
C=CCNc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1	27620587	PFUSUHXAXOXIIN-HLTSFMKQSA-N	322.394	0.364	30	1	DCEF	
CCCCCC/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857647320	SWXLXJKZXWGSAS-HLEGZUCGSA-N	304.383	0.330	30	1	DCEF	
O=C1C(OCc2ccc(Cl)cc2)=C(O)O[C@H]1[C@H](O)CO	101352242	BHRHVPHNBOLLNW-KOLCDFICSA-N	300.694	0.905	30	1	DCEF	
COc1cc(O)c2c(c1)[C@H](O)[C@]13OC(C)=CC(=O)[C@]1(O3)[C@H]2O	2356705985	MQQQPSKYLUIILH-ZQDZILKHSA-N	306.270	0.450	30	1	DCEF	
COC1=CC(=C2Nc3nc(N)nc(N)c3N2)C=C(OC)C1=O	136793905	WMZBUCLRSCAALF-UHFFFAOYSA-N	302.294	0.333	30	1	DCEF	in-vivo
O=C1C=C(CCc2ccccc2)O[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@H](O)[C@H]2O	1857561513	FBAKSLNERBOSEY-ZBURPKILSA-N	302.326	0.590	30	1	DCEF	
CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1c1ccc(C#N)cc1	61958988	RCYNUTMGKXKMQU-GFCCVEGCSA-N	307.331	0.484	30	3	DCEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@@H]3CC[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	2356755944	FNMWVZKUNFMUDV-ODIPTECFSA-N	322.357	0.725	30	1	DCEF	
C/C=N/N1c2nnc(C)c(=O)n2N[P@]1(=O)c1ccccc1	102184262	TXSPDWPNKFKVNK-QIRJQYJHSA-N	304.250	0.835	30	1	DCEF	
C[C@@H]1C[C@H](O)[C@H]2CC[C@@H]3CC(=O)C=C4NC(=O)[C@@](C)(C1=O)[C@]43O2	2356323607	DMESAMBFWVWMAL-SNIMMEARSA-N	319.357	0.483	30	1	DCEF	
CC(C)CNc1nc(C#N)nc(N[C@H]2CCS(=O)(=O)C2)c1N	40915206	BGDXMJHWJDPFBT-VIFPVBQESA-N	324.410	0.597	30	1	DCEF	
N#Cc1cc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2cc1C(F)(F)F	586885391	CCTJELFDAGOJMR-IUCAKERBSA-N	315.207	0.932	30	1	DCEF	
C[n+]1ccn(CO[C@@H]2CCCC[C@H]2S(C)(=O)=O)c1/C=N/O	28770091	BVLLTCMJXRNRAB-VXGBXAGGSA-O	316.403	0.451	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@H]1O	14502911	QSGQMXJNFWYWMM-PKDMHSDKSA-N	321.329	0.530	30	1	DCEF	endogenous,in-man
COc1c(C#N)ccc(-n2c(O)c3n(c2=O)CC[C@H]3O)c1C	169719897	RGQGDDFHRAUKBI-LLVKDONJSA-N	301.302	0.970	30	1	DCEF	
COS(=O)(=O)Oc1cc(O)cc(C[C@@H]2CCC(=O)O2)c1	95626145	FXGBBWWEXQWRKV-JTQLQIEISA-N	302.304	0.910	30	1	DCEF	in-man
COC(=O)C[C@@H](O)CC1=C(O)C(=O)c2c(O)cccc2C1=O	238743745	RBZWRPHGDHPVFR-ZETCQYMHSA-N	306.270	0.897	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2nc(O)ccc2=O)[C@@H]1O	26669498	IIWPMCZFQABYGP-CABCVRRESA-N	313.313	0.942	30	1	DCEF	
CC(C)(C)c1nnc(NN/C=C2\C=CC=CC2=O)n(N)c1=O	13120594	YMEDUGCRNNXRGY-CMDGGOBGSA-N	302.338	0.145	30	3	DCEF	
C=C(COC(C)=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@]2(C)O	2356545182	GJVVAOXEEHAGBA-YESZJQIVSA-N	320.341	0.632	30	1	DCEF	
Cc1ccc(S(=O)(=O)/N=C2/N(C)CCCS2(=O)=O)cc1	1650863	SZZUIAKVELVFKO-SEYXRHQNSA-N	316.404	0.790	30	1	DCEF	
O=C1C2=C(S[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O2)C(=O)c2ccccc21	1857555977	ZVFGBKPCVKSVOD-XBTXLRGASA-N	320.322	0.487	30	1	DCEF	
COC(=O)c1cc(O)c2c(c1)O[C@@]1(C)OC=CC(=O)[C@@]1(O)O2	13385062	IZJISFITYXEVHJ-ZIAGYGMSSA-N	308.242	0.468	30	1	DCEF	biogenic
COC1=C[C@@H]2[C@H]([C@@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	169336646	YDSWKUKAKUOCTE-WJHNPNIQSA-N	304.298	0.024	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	14693019	IRXDUBNENLKYTC-RUUHWFSBSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/OC2=O	169318085	SZWCHALSJFQOLL-NOBWFXKOSA-N	320.297	0.779	30	1	DCEF	
C=CC(C)(C)[C@@H](C=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356617301	XHAYFIUIJVKIEL-JSLGZRHDSA-N	316.394	0.350	30	1	DCEF	
N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)c1	2356287970	SWOLSGPHXLIAPL-HZMVEIRTSA-N	323.352	0.961	30	1	DCEF	
N=C(NO)N/N=C/c1c(Cl)ccc([N+](=O)[O-])c1[N+](=O)[O-]	40472485	XMQLXSZNJHKWLS-QDEBKDIKSA-N	302.634	0.993	30	1	DCEF	
CCNc1cc(-c2nc(CC/N=C(/NC)NC#N)n[nH]2)ccn1	26274321	RPXPKNBMXGKXDV-UHFFFAOYSA-N	313.369	0.487	30	1	DCEF	
CC(C)C[C@H](NC(=O)NCc1ccncc1)C(=O)NCC#N	82061223	YQBUTWWOXVEFRZ-ZDUSSCGKSA-N	303.366	0.935	30	1	DCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC(C(=O)O)=CC1=O)O2	587415320	ZYJHSAUXFGUDCN-HNNXBMFYSA-N	303.270	0.849	30	1	DCEF	
C[C@]12C=CC(=O)[C@]3(C)[C@@H]1[C@H](C=C1COC(=O)C[C@]13O)OC2=O	2356804604	ZHIHYYQOBIIYQJ-KXMPWURKSA-N	304.298	0.298	30	1	DCEF	
O=C1C=C[C@]2(O)CCO[C@@H]3CC(=O)C=C[C@]3(O)CCO[C@H]2C1	144302938	CLHSTVDCPKSBRC-FZKCQIBNSA-N	308.330	0.071	30	1	DCEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(O)nc(N)nc3[nH]2)C1=O	587039882	WPXPILVWSQAIBT-YFKPBYRVSA-N	320.334	0.433	30	1	DCEF	
COc1ccc(N2CCN(CC3=CC(=O)C(=O)CO3)CC2)cc1	957739191	FDTIOTGVQGPHQY-UHFFFAOYSA-N	316.357	0.870	30	1	DCEF	
C=CCN1C(=O)COC[C@H](NC(=O)OCc2ccccc2)C1=O	29045362	WQXDXEDATHBRQM-ZDUSSCGKSA-N	318.329	0.853	30	1	DCEF	
O=C(CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)NO	35269438	YBQJQJHUUMXYBJ-UHFFFAOYSA-N	318.333	0.389	30	1	DCEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H](O)[C@H]1O	2356597852	WQLLDCALTBJZIM-QCEMKRCNSA-N	306.314	0.087	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257416764	FLXYFXDZJHWWGW-KXKVQDCLSA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
CC#CCOc1ccc(S(=O)(=O)NCCC(=O)NO)cc1	13537436	LXSYXSGOVAASBA-UHFFFAOYSA-N	312.347	0.263	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588429	YUTAFQVKXLDYFG-UGYDUONOSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1	95605796	JSPGMJXQPIKTMC-LBPRGKRZSA-N	302.334	0.625	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588990	MONAHUOUARCHLM-YOANZSFZSA-N	316.394	0.185	30	1	DCEF	endogenous,in-man
Cc1cc(O)c2c(c1)O[C@@]1(C(=O)N(C)C)C(=CC=C[C@H]1O)C2=O	26578278	LCDLPSXUUNJEKF-DYVFJYSZSA-N	315.325	0.960	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C(=O)O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356629882	SUXYTSNUWGRMRJ-ZCRGAIPPSA-N	316.350	0.198	30	1	DCEF	
O=C(CCCN1CCN(C(=O)Cc2ccccc2)CC1)NO	71329218	XSLUDTCJROLPDJ-UHFFFAOYSA-N	305.378	0.659	30	1	DCEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@]1(O)C[C@H](C(C)(C)O)O[C@H]1C2	40980896	KHFKITMXZQEMRU-DZJQYVJYSA-N	312.362	0.433	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	238768455	ROZRLLOAWQAIAR-ORTRCKOXSA-N	324.373	0.804	30	1	DCEF	
CN1[C@@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12	169323306	JEJREKXHLFEVHN-UWOXVIBXSA-N	319.357	0.022	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34245454	FLXYFXDZJHWWGW-VIAGDVCTSA-N	316.394	0.494	30	1	DCEF	in-man
COC(=O)c1ccccc1C(=O)N(O)CCCP(=O)(O)O	13644133	OJUNQNHHHRDITR-UHFFFAOYSA-N	317.234	0.872	30	1	DCEF	
CC(=O)O[C@H]1[C@@H]2O[C@H]2[C@H]2C[C@@]3(O)OC[C@@]4(C)O[C@]43C[C@]2(C)[C@H]1C	1857634367	OINAUIRNJMJNQC-BEJKVTMISA-N	324.373	0.998	30	1	DCEF	
O=C[C@H](CC(=O)O)NC(=O)c1cncc(Br)c1	9008	FBMPVEGAIMRCBG-QMMMGPOBSA-N	301.096	0.616	30	1	DCEF	in-vitro
O=C(O[C@@H]1[C@@H]2CCO[C@H](O)[C@@H]2[C@@]2(CO)O[C@H]12)c1ccccc1	2356421282	DSULJBKRAXBVRH-FOQYWMHZSA-N	306.314	0.327	30	1	DCEF	
C=C(C)[C@@H]1CC=C(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356451513	IPOIBBMZOXJYFV-RARVGVHXSA-N	314.378	0.104	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@](O)(COC(C)=O)[C@@H]21	2356559409	ARSVQELFNGVTKE-QYPXNLQLSA-N	324.373	0.949	30	1	DCEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)CN1CCOCC1	95897732	JHBWGQFQSSWMFS-ZOBUZTSGSA-N	315.373	0.198	30	1	DCEF	
C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1	13803449	CBDXJWSRGWXYPR-GFCCVEGCSA-N	312.347	0.520	30	1	DCEF	
CC#CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NO)cc1	13537381	FNRFZJFDQHKMHF-SNVBAGLBSA-N	312.347	0.261	30	1	DCEF	
C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)C2	31155041	YTDYKYPXYRZGQN-SUNOKAMTSA-N	308.330	0.359	30	1	DCEF	
CCN(/C=N\c1ccn([C@@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n1)CC	169315737	JQCCSHJASHDZNE-XCWREEFDSA-N	312.345	0.863	30	1	DCEF	
CCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1	169344615	OWLAZWHYYDAESR-SOUVJXGZSA-N	312.414	0.852	30	1	DCEF	
[N-]=[N+]=NCCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O	535384621	BQVRKJWREPLZKE-UHFFFAOYSA-N	311.298	0.581	30	1	DCEF	in-vitro
CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)[C@H](O)[C@@]3(C)[C@@]1(C)[C@@]21CO1	2356515336	KREVUFSFWPJIEJ-BQFYYMCLSA-N	322.357	0.761	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)[C@]13OC(C)=CC(=O)[C@@]1(O3)[C@@H]2O	2356722545	KEIJFRPZODFUBZ-RBSFLKMASA-N	304.254	0.599	30	1	DCEF	
CO[C@@H]1CO[C@@H]2[C@H](NS(=O)(=O)c3ccccc3C#N)CO[C@@H]12	2356309120	BPJWEMNBKFUPAG-OXHZDVMGSA-N	324.358	0.018	30	1	DCEF	
N#CCNC(=O)[C@@H]1CC(F)(F)C[C@H]1C(=O)N1CCOCC1	103242377	QQZWOQHJYKFJNF-NXEZZACHSA-N	301.293	0.146	30	1	DCEF	
CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CN	1857594018	BBLOQPBDUPWSER-AWEZNQCLSA-N	315.458	0.925	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H]1[C@H]3N1C	29549469	FOELQKWZMAGDEK-FUPZXNJUSA-N	316.317	0.064	30	1	DCEF	
C[C@@H]1CC(=O)O[C@@H]1[C@@]1(CO)O[C@@]12Oc1cccc(O)c1C2=O	2356780784	GMXVFWXVGODVLD-DXLLYATISA-N	306.270	0.377	30	1	DCEF	
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)CN1CCOCC1	95897731	JHBWGQFQSSWMFS-UXLLHSPISA-N	315.373	0.198	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@@H](O)[C@@H]12)[C@@](C)(O)CC[C@H]3OC(C)=O	2356567266	NPTBZGXGBKTMNY-CZDWMJJFSA-N	324.373	0.948	30	1	DCEF	
C=C1[C@H](OC(C)=O)C[C@H](O)[C@@H]2CCC3=C(CO)C(=O)O[C@H]3[C@@H]12	2356670408	OEOLXGZNZFYBON-XKNKYKOPSA-N	308.330	0.479	30	1	DCEF	
O=C(O)c1cc2c(c(-c3ccc(CO)o3)n1)=N[C+]1C=CC=CC=21	70450957	FWXMNJAOMZXBRG-UHFFFAOYSA-O	307.285	0.974	30	1	DCEF	biogenic,in-vitro
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	98084279	YUTAFQVKXLDYFG-HLZFJGBKSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@H](O)[C@H]12	238766443	TVXMVPIXPQJTJQ-VJZJJMADSA-N	324.373	0.804	30	1	DCEF	
C[C@@H]1NC(=O)[C@H](C#N)[C@@H](C)[C@@H]1CCC(=O)NCC(=O)C1CC1	618015488	WWEVQGVHMIYCHP-XRRVDJEJSA-N	305.378	0.772	30	1	DCEF	
CC(C)C=CC=CC(=O)NC1=C[C@@](O)(CCC(N)=O)C=CC1=O	2356751274	ZQYBDDWUEWCXIM-KRWDZBQOSA-N	318.373	0.890	30	1	DCEF	
COC1=CC(=O)[C@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]2(C)[C@@H]1O	82123080	WESQUQYFCOTLBY-BMFZPTHFSA-N	320.297	0.239	30	1	DCEF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](OCCC#N)CCC[C@@H]3[C@H]12	3782861	LCZNIPWVBQJALE-VFZGUZRASA-N	320.345	0.645	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@]2(CC[C@]3(O)[C@@H]1C5)CO2	100665361	JEPCLIUXNHCZQU-ROJAXVNGSA-N	315.369	0.945	30	1	DCEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)=C(O)C(=O)N=2	587909987	GOYRIUZKODTVQP-UHFFFAOYSA-N	312.712	0.969	30	1	DCEF	
Cn1cc(NC(=O)[C@@H]2CCC(=N)N2)cc1C(=O)N=CCC(=N)N	2356487824	NCVGOZDDAFBKPH-VIFPVBQESA-N	317.353	0.230	30	1	DCEF	
CC(=O)O[C@H]1[C@H]2O[C@H]2C2=CC3=N[C@@H](O)[C@@]4(C)O[C@@]34C[C@]2(C)[C@H]1C	95635600	SBGVOJKUHUEKNQ-DOBLHMQWSA-N	319.357	0.972	30	1	DCEF	in-vitro
COCCNC(=O)[C@]1(C#N)CC(=O)N(C)[C@@H]1c1ccccc1	203470009	QKHRWRLODVFTGX-ZBFHGGJFSA-N	301.346	0.862	30	3	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@]2(CC[C@]3(O)[C@@H]1C5)CO2	100665366	JEPCLIUXNHCZQU-TUWRNDLFSA-N	315.369	0.945	30	1	DCEF	
CC(C)C=CC=CC(=O)NC1=C[C@](O)(CCC(N)=O)C=CC1=O	2356751275	ZQYBDDWUEWCXIM-QGZVFWFLSA-N	318.373	0.890	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](OC(C)=O)[C@]1(O)CCC(=O)[C@@]21C	2356383794	YWPLPXUKTKBCMU-RSOJBWMYSA-N	308.330	0.910	30	1	DCEF	
CO[C@@H]1CC(=O)C([C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)CC(C)=O)=C1C	2356287465	JSYNGAUVSINTIH-CZQLTYJNSA-N	310.346	0.808	30	1	DCEF	
O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnncc21	100897928	RYXZXGRZXAVSRE-UHFFFAOYSA-N	322.752	0.228	30	1	DCEF	
O=C(/C=C/c1cccc(/C=N/OCCN2CCOCC2)c1)NO	40895814	XSVOLQCIGHULKN-CHOBFXNPSA-N	319.361	0.888	30	1	DCEF	
NC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)c(F)c2)cc1	45340069	BEBHYWACBVLSFH-OWOJBTEDSA-P	316.336	0.564	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@@H]1C(=O)C=C(C)[C@H]21	238777359	XJKBWSJUIBULHX-UPYBHPBUSA-N	320.341	0.932	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588431	YUTAFQVKXLDYFG-DERJNBNXSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
CCCCCCN/C(N)=N\C(=O)c1nc(Cl)c(N)nc1N	35858227	ACVAUATXKGKIKY-UHFFFAOYSA-N	313.793	0.919	30	1	DCEF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)CCC#N	618013439	POFMGXKJEDESAL-ZOWXZIJZSA-N	315.377	0.566	30	1	DCEF	
CC[C@H](COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	100839904	COXNFJQDRHFTMC-SNVBAGLBSA-N	319.361	0.419	30	1	DCEF	
COC(=O)[C@@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O	14613584	PMHCAQUSIVAZPO-MLGOLLRUSA-N	318.281	0.229	30	1	DCEF	biogenic
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]2(C)O	2356484565	ZMECTFPMBYIGFY-BKVINTSJSA-N	324.373	0.804	30	1	DCEF	
O=C(O)CCCCN=CC=C1C=C(C(=O)O)N[C@@H](C(=O)O)C1	2356633379	VXIQOTIGSPWYFY-LLVKDONJSA-N	310.306	0.654	30	1	DCEF	
C=CCNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1	27620598	PFUSUHXAXOXIIN-YIZRAAEISA-N	322.394	0.364	30	1	DCEF	
COC1=CC(=O)[C@@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]12C	71318778	SIUXYUWNLUKHJD-FVQBIDKESA-N	320.297	0.239	30	1	DCEF	in-vitro
C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC1	299829044	JURAGDNUIIDFPH-IBEHDNSVSA-N	313.394	0.591	30	1	DCEF	
CCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@H]1[C@H]23	53006676	HQMMGYVTAHOFHE-MIUALZABSA-N	322.336	0.769	30	1	DCEF	
C=C1C(=O)O[C@H](C2=C(C)[C@H](OC)CC2=O)[C@@H]1[C@@H](O)CC(C)=O	49035096	KRJJHEXPFIEQEN-MMMKDXCPSA-N	308.330	0.729	30	1	DCEF	
CN1Cc2c(S(=O)(=O)N(C)C)cc3c(c2C1)NC(=O)/C3=N\O	101264566	LZQLUKKJCZWVTI-UHFFFAOYSA-N	324.362	0.013	30	1	DCEF	investigational
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2CCCCC2)[C@H](C)N1	29064324	DCFCLGUFMPETLM-IHRRRGAJSA-N	306.410	0.738	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@@H](O)[C@@H]12	2356566774	TZMZJECBPUPKOW-XEAMTTDCSA-N	324.373	0.804	30	1	DCEF	
O=C1N=C(O)[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	40404325	MYVFKQAHICRDPT-ZDUSSCGKSA-N	301.283	0.880	30	1	DCEF	
CNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H]2[C@@H]1OC[C@H]3C	195010700	KAIYBVOEUVKEAO-FDHQVAJDSA-N	308.309	0.379	30	1	DCEF	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CC2)ccc1F	14946082	ATUWCAJLRJDQBC-LLVKDONJSA-N	302.327	0.696	30	1	DCEF	
N#Cc1cnn(CCN2CCO[C@@H](CNc3cccnn3)C2)c1	78893431	UIGUVUAZJAXRMU-AWEZNQCLSA-N	313.365	0.358	30	1	DCEF	
CC1(C)CC(=O)C2=C(O1)[C@@H]1O[C@]13C[C@H](C(C)(C)O)O[C@@H]3[C@H]2O	2356417820	NEPVZNQXUFOREH-ZICSKIIJSA-N	310.346	0.449	30	1	DCEF	
COc1cccc(-c2nc(NN)n(C)c(=O)c2C#N)c1OC	72178451	RHVZMUNEJVCJKN-UHFFFAOYSA-N	301.306	0.622	30	1	DCEF	
CC(=O)N(O)CC[C@H](n1cc(C(C)(C)C)nn1)P(=O)(O)O	95597111	BFETUZZWLQNLAA-SNVBAGLBSA-N	320.286	0.880	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@@]1(C)[C@]21CO1	257671183	YIFMFXZUYBFVFL-PZLJCXPPSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
CCCCCCCn1cc(C(=O)N2CCN(C(=N)N)CC2)nn1	1772577411	BHJPLGROJDTJCY-UHFFFAOYSA-N	321.429	0.900	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(C=O)[C@]1(C)[C@]21CO1	40810525	DJQLPWGJZFWEOK-GEIILKMUSA-N	322.357	0.761	30	1	DCEF	
COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1	3056481	FKVLEVTZACLFAJ-UHFFFAOYSA-N	316.313	0.615	30	3	DCEF	
CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)CS(=O)(=O)[C@@H]12	27312399	MVJDZQMHSSCNFI-ZFWWWQNUSA-N	321.354	0.755	30	1	DCEF	
Nc1nc2cc(-c3nn(CC=O)c4ncnc(N)c34)cnc2o1	653842741	CIBJDMHFWSVRHE-UHFFFAOYSA-N	310.277	0.393	30	1	DCEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(C)=O)C(C)(C)C[C@@H]3[C@@H](C)[C@H](O)C2=O	2356323151	IZEHSXXATFMGEB-GAHUEYJDSA-N	324.373	0.600	30	1	DCEF	
CC(C)(C)[S@@](=O)N1C[C@H]2CC(=O)C(CCO)=C2[C@@H]1CCO	61924347	OFRDSKTUHBWYPS-XYQMPLONSA-N	315.435	0.783	30	3	DCEF	
CCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CN	1857594019	BBLOQPBDUPWSER-CQSZACIVSA-N	315.458	0.925	30	1	DCEF	
Cn1cc[n+](C)c1COc1ccc(/C=N/NC2=NCCN2)cc1	26838694	RTIWHLSNWZFREI-YBFXNURJSA-N	313.385	0.311	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@]34O[C@H]4[C@H]12	2356586436	ZYYHSYGMMLFTOT-MDXBPBCBSA-N	322.357	0.964	30	1	DCEF	
CC(C)(C)[S@](=O)N1C[C@@H]2CC(=O)C(CCO)=C2[C@H]1CCO	61924362	OFRDSKTUHBWYPS-WOOQEGAKSA-N	315.435	0.783	30	3	DCEF	
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12	238747579	FTYXVXCMXAENOM-UKMLZYKCSA-N	318.325	0.854	30	1	DCEF	
O=C1C=Cc2ccccc2/C1=C/NC12CN3CCN(CN(C3)C1)C2	100429584	LADFDDFQGSYKBA-MFOYZWKCSA-N	322.412	0.814	30	3	DCEF	
CCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@@H]1[C@H]23	53006680	HQMMGYVTAHOFHE-IIRLODAESA-N	322.336	0.769	30	1	DCEF	
O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c([N+](=O)[O-])c1	103200070	CXXGDPNBMSXXBY-UHFFFAOYSA-N	300.662	0.596	30	1	DCEF	
C=C1[C@@H](OC(C)=O)C[C@@H](O)[C@]2(C)CCC3=C(CO)C(=O)O[C@@H]3[C@@H]12	238739054	GYIOPRLVDDGIKJ-CLBVLKOUSA-N	322.357	0.870	30	1	DCEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(C)(=O)=O	10450348	GIKOOWSLLXGCTM-QMMMGPOBSA-N	306.771	0.996	30	1	DCEF	
C[C@@H]1NC(=O)C(=C(O)[C@H]2[C@H]3C[C@H](O)C(=O)C[C@H]3C=C[C@H]2C)C1=O	2356800630	QESOYLZLBJPMRG-VUPKHAIFSA-N	319.357	0.664	30	1	DCEF	
CCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	44052667	RPGDZCXCKFEJQK-SUJAAXHWSA-N	320.426	0.944	30	1	DCEF	
CCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857754805	SWXLXJKZXWGSAS-WEDSWPTHSA-N	304.383	0.330	30	1	DCEF	
Cc1nc(CN(C)[C@H]2CCN(CC(=O)N(C)CCC#N)C2)no1	78891242	PHXNUXBSVFXLJP-ZDUSSCGKSA-N	320.397	0.256	30	1	DCEF	
COC1=CC(=O)c2cc3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)[C@@H]3O	2356718196	NRHMPEJAWNKHLC-BMFZPTHFSA-N	320.297	0.003	30	1	DCEF	
COC(=O)N(C)/C(=N\[N+](=O)[O-])N(C[C@H]1CCOC1)C(=O)OC	98083806	SZCUTRIOOGBVFK-WLDSJTMESA-N	318.286	0.337	30	1	DCEF	
NC(N)=NCCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O	13440138	KCCJNGICTCRAKO-ZDUSSCGKSA-N	303.366	0.764	30	1	DCEF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(CO)=CC(=O)[C@@H]21	2356433822	VZLHZUGEKWONKT-MEQWTNHNSA-N	310.346	0.068	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@@H]([C@@H](O)[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356462897	IKJNAGNFSBACBO-VPWNDESPSA-N	322.357	0.724	30	1	DCEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2cc(F)c(F)cc21	84728422	HVRHSRGHTHWREO-RIYZIHGNSA-N	305.331	0.680	30	1	DCEF	
CC1(C)O[C@H]2O[C@@H]3COB(c4ccccc4C=O)O[C@@H]3[C@H]2O1	653884641	NUFKOCWBNDUKGX-XJFOESAGSA-N	304.107	0.486	30	1	DCEF	
COc1cc(O)c2c(c1)[C@H](O)[C@]13OC(C)=CC(=O)[C@@]1(O3)[C@H]2O	2356705982	MQQQPSKYLUIILH-BYNSBNAKSA-N	306.270	0.450	30	1	DCEF	
COc1cc2c3c(c1)O[C@@]1(COC(CO)=CC1=O)[C@@H](C2)C3=O	587457167	ZVHFPJIOPKJKAK-ZBEGNZNMSA-N	302.282	0.657	30	1	DCEF	
C[C@]12C3=CC(=O)OC[C@]34O[C@@H]4[C@H]3OC(=O)[C@](C)(CC[C@@H]1O)[C@@H]32	2356668355	NQJYNKRAHIYEGW-RFFMHTNFSA-N	306.314	0.330	30	1	DCEF	
CC=CCCC=CC=CC=CC(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O	2356722323	CYJHCBKMADLSOZ-JLJPHGGASA-N	321.373	0.163	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	98084287	MONAHUOUARCHLM-RRXIHUGUSA-N	316.394	0.185	30	1	DCEF	
C=C1[C@H](O)[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)CC[C@H]1O	2356728348	GZVVHHXNPRBBSD-WPGHFRTFSA-N	322.313	0.813	30	1	DCEF	
Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)cc1-n1cccc1	13763156	ZCXXJHSUYDWTSB-UHFFFAOYSA-N	320.374	0.603	30	1	DCEF	
O=C1C=C(CCc2ccccc2)O[C@H]2[C@H]1[C@@H]1O[C@@H]1[C@H](O)[C@H]2O	1857561512	FBAKSLNERBOSEY-QEOLJSOUSA-N	302.326	0.590	30	1	DCEF	
C=C(C)[C@@H]1CCC(=C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356649354	JPZGUGYVOUXHEX-ZWFSKFMGSA-N	314.378	0.104	30	1	DCEF	
C#CCn1c(=O)c2c(nc(-c3cccs3)n2C)n(C)c1=O	13776394	SKEWVSPNMTUQEG-UHFFFAOYSA-N	300.343	0.795	30	1	DCEF	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)C1C(=O)NC(=S)NC1=O	103159551	USHQOZVERDXUSD-SNAWJCMRSA-N	319.298	0.324	30	1	DCEF	
CN1c2ccccc2[C@]23CCN4C=C(C(=O)CO)[C@@H](C[C@H]42)C(=O)[C@H]13	2356457175	GLYUTSVDZHNRIP-PFMQWVDZSA-N	324.380	0.865	30	1	DCEF	
CCOC(=O)[C@@H](C=O)[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963513168	ZIKYYUVEULILOZ-MJVIPROJSA-N	321.329	0.719	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@@H](O)[C@H]12	2356566772	TZMZJECBPUPKOW-OALRHKCISA-N	324.373	0.804	30	1	DCEF	
C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O	149830761	PXHXILLZZLRNFG-OAHLLOKOSA-N	317.276	0.002	30	1	DCEF	
CCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1=O	95592739	QZPRVMUFZVPCKI-YIYPIFLZSA-N	303.399	0.023	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1	103288678	YUTAFQVKXLDYFG-GWNLFYIMSA-N	314.378	0.106	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@@](C)(O)[C@@H]21	238737877	WPYXQPOWXYSXPW-IPTSCVQESA-N	324.373	0.948	30	1	DCEF	
O=C(O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@@H](O)OCC[C@@H]12)c1ccccc1	238735822	DSULJBKRAXBVRH-SCQYSAAVSA-N	306.314	0.327	30	1	DCEF	
C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)[C@@H](C)C(=O)O	29317511	NCRRVZWKRMMUSN-MDZLAQPJSA-N	322.361	0.966	30	1	DCEF	
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@H]1C(=O)C=CC(=O)[C@H]13	64491818	HIGHIWUTLZSDIB-PMUIAIRXSA-N	301.342	0.917	30	1	DCEF	
Cc1ncc([N+](=O)[O-])n1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587273202	FUHYLARGSLHBTE-UHFFFAOYSA-N	309.249	0.558	30	1	DCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2N[C@H]32)C1=O	17128132	VCDAVHJWFBAJMB-CBAPKCEASA-N	317.301	0.409	30	1	DCEF	
C[C@H](CCC(=O)C=CC(=O)O)OC(=O)C=C[C@@H](O)[C@@H](C)O	2356324833	LONPBBGVPRWHEF-CKYFFXLPSA-N	300.307	0.206	30	1	DCEF	
NC(N)=NCCC[C@H](N)C(=O)NC(Cc1ccccc1)=C(O)O	100385963	GMJGNVBUEAIXLC-NSHDSACASA-N	321.381	0.011	30	1	DCEF	endogenous,in-vitro
C=CCn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	40651312	JTSRTJFOYKHHBB-GARJFASQSA-N	307.310	0.463	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)[C@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	100823114	NFFRTZSZVQIMDJ-YWYKFXILSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
COc1cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c1	27326164	LGXKYQUPMGRFDG-NDILIQOGSA-N	304.358	0.109	30	1	DCEF	
O/N=C/c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1F	40898191	BECKNQTWEPFSDL-UHFFFAOYSA-P	306.297	0.649	30	1	DCEF	
Cn1c(=O)c2nc(NN=Cc3ccc(F)cc3)[nH]c2n(C)c1=O	8616102	BEWQYGLCMMWWGG-UHFFFAOYSA-N	316.296	0.545	30	3	DCEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC(C(=O)O)=CC1=O)O2	587415321	ZYJHSAUXFGUDCN-OAHLLOKOSA-N	303.270	0.849	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	141642523	GHABOTPTVJEHOU-HFWZRJBFSA-N	322.357	0.724	30	1	DCEF	
N#Cc1nc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2nc1C#N	587250236	QUIZFMQPYQZXBE-UHFFFAOYSA-N	319.284	0.967	30	1	DCEF	
CC(C)(C)NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1	45339342	JZXLXKGJMOSPRO-ZDUSSCGKSA-N	321.377	0.500	30	1	DCEF	
C#C[C@]1(CO)C[C@H](n2cnc3c(N)nc(Cl)nc32)C[C@H]1O	1857755435	PDIXLVQZOFDXLW-OTPXZMOZSA-N	307.741	0.370	30	1	DCEF	
CC(C)(O)C=C[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@@H]1O	2356360641	KPKVAUACKDHOFR-XEZPLFJOSA-N	312.362	0.192	30	1	DCEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)C3=C(COC(C)=O)C(=O)O[C@H]3[C@H]12	2356480597	JFZHPKCGMPFGFG-RPVAFNKOSA-N	322.357	0.870	30	1	DCEF	
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	73280107	JDRSMPFHFNXQRB-LYYZXLFJSA-N	320.426	0.944	30	1	DCEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C=C[C@@](C)(O)[C@@H]21	2356473084	RWFXDGCFFQYKOB-RFELFPDXSA-N	322.357	0.724	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	34162382	YUTAFQVKXLDYFG-IAODNVIUSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]3[C@@H](OC)CC(=O)[C@@]3(C)[C@@H](CO)[C@H]12	238736080	ARIJIPGGKACXGO-VQHRTFCBSA-N	324.373	0.314	30	1	DCEF	
CCCCCNC(=O)[C@H]1C(=O)N(CCCCC)C(=O)/C1=N\N	102986462	VXXFJHFIDXMAMJ-YXQUIRMVSA-N	310.398	0.783	30	1	DCEF	
CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1ccccc1	26579177	QAVMBNFNRRNITG-UONOGXRCSA-N	324.402	0.337	30	1	DCEF	
CC(C)C[C@@H](NC(=O)NCc1ccccn1)C(=O)NCC#N	82061369	AIOLVGYUBRXLPY-CYBMUJFWSA-N	303.366	0.935	30	1	DCEF	
C=C(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1n1nc(C)cc1C	618015170	VZPSWMDRCKDSDX-SCRDCRAPSA-N	318.381	0.314	30	1	DCEF	
C/C(=N\NC(=N)N)c1ccc([N+](=O)[O-])c(/C(C)=N/NC(=N)N)c1	27320252	YDCFCKVOBDXSAQ-PGUOUAKWSA-N	319.329	0.009	30	1	DCEF	
O=C1C=CC=C/C1=C1/NN=C(SCC(=O)N2CCOCC2)O1	135819796	UWLTVOYHBURKQP-JLHYYAGUSA-N	321.358	0.376	30	3	DCEF	
COC1=CC(=O)[C@H](O)[C@]2(C)Oc3cc(C)cc(O)c3C(=O)[C@]12O	618006421	TTWJBJFXBDPUND-CWRNSKLLSA-N	320.297	0.239	30	1	DCEF	
N#Cc1nc(Cl)cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970203	DEBKHGDYBAEDFR-RNLVFQAGSA-N	306.665	0.982	30	1	DCEF	
CC1=C[C@H]2[C@]3(O)[C@@H](C)CC(=O)C[C@H]3C=C(CO)C[C@]2(O)C1=O	2356733606	KDQNKMYEHUZPDZ-PNERCRGJSA-N	306.358	0.531	30	1	DCEF	
O=C(NCCCn1cc(C(=O)NO)nn1)Nc1ccccc1	95808151	IHKKNFAFEXFIHB-UHFFFAOYSA-N	304.310	0.609	30	1	DCEF	
O=C1C[C@@H]2C3=C(O[C@H](c4ccccc4)CC3=O)[C@@H](O)[C@H](O)[C@@H]2O1	205748339	KAOUCQHQSAFJNU-PNBWRZCUSA-N	316.309	0.638	30	1	DCEF	
C=C1[C@H](O)CC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)[C@@H]1O	2356728347	GZVVHHXNPRBBSD-DJSGYFEHSA-N	322.313	0.813	30	1	DCEF	
COC1=C([C@H](C)O)C(=O)c2c(O)c(OC)c3c(c2C1=O)OCO3	85636738	RFIAKDPXBPEZST-YFKPBYRVSA-N	322.269	0.790	30	1	DCEF	
CC(C)NC(=O)NCCNC[C@@H](O)COc1ccccc1C#N	28263760	YZVYKRSPYVRHBU-CQSZACIVSA-N	320.393	0.595	30	1	DCEF	
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	72119792	ANDNMNSKSIUAFT-STQMWFEESA-N	323.418	0.444	30	1	DCEF	
O=C(/C=C/c1ccc2c(c1)C(=O)NC1(CCNCC1)O2)NO	96928390	YQCHYAQFPACGMC-DUXPYHPUSA-N	303.318	0.407	30	1	DCEF	
C=C1C(=O)C(Cl)=C(N)c2nc(C(N)=O)cc(C(=O)NC)c21	2356341404	NTKWFYWDDDUFSH-UHFFFAOYSA-N	306.709	0.002	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@@H](O)[C@H]12	2356287958	SRKZJEFGEZRGMH-FQSQWYRASA-N	310.346	0.558	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C=C[C@@](C)(O)[C@H]21	2356473082	RWFXDGCFFQYKOB-CZDWMJJFSA-N	322.357	0.724	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@H](O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238766222	KSWNBCFFKSOABQ-RUASKASUSA-N	322.357	0.820	30	1	DCEF	
Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Cl)c1C	13763033	BZVXAUSGCOIQHS-UHFFFAOYSA-N	303.771	0.774	30	1	DCEF	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1	169319629	ZYKXMNKLRRMWMG-UKTHLTGXSA-N	322.302	0.541	30	1	DCEF	
CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	169641457	QVZHTQXGRRFBCE-IGCQYLLBSA-N	320.341	0.934	30	1	DCEF	
N#C[C@H]1CC=NN1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	101014562	WCIJKBADKWHCFY-WBEQXNMMSA-N	302.378	0.770	30	1	DCEF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H]4O[C@H]4[C@@H]4CCN1[C@@H]24)OCO3	1634480	YYZCFSHBOPGFQJ-SLZLUEGHSA-N	301.298	0.485	30	1	DCEF	
C=C[C@@H](C=C(C)C)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754866	PYRIQCKRAKOMEB-DEPYFDJDSA-N	316.394	0.350	30	1	DCEF	
CC1(C)CC(=O)C2=C(O1)[C@@H]1O[C@@]13C[C@H](C(C)(C)O)O[C@H]3[C@H]2O	199921785	NEPVZNQXUFOREH-UVEINIBXSA-N	310.346	0.449	30	1	DCEF	
CC(C)S(=O)(=O)ON1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	1620896	MOVHDWSRFWRKKW-UHFFFAOYSA-N	314.275	0.861	30	1	DCEF	
N#Cc1ccc(C(=O)NCCC(=O)N2CCC[C@H]2C(N)=O)cc1	84741816	PWEFRWXAMACAFC-ZDUSSCGKSA-N	314.345	0.154	30	1	DCEF	
N#CCCN(Cc1ccccc1)C[C@@H]1OC(CO)=CC(=O)C1=O	957676394	MYTCTHSOMKKRGO-INIZCTEOSA-N	314.341	0.815	30	1	DCEF	
CCCCCC/C=C/CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857644648	SWXLXJKZXWGSAS-UIBFADPRSA-N	304.383	0.330	30	1	DCEF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)ON1C(=O)CCC1=O	43597990	QRIRBOCKMAZGGC-LLVKDONJSA-N	320.301	0.561	30	1	DCEF	
CCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@H]1[C@@H]23	53006674	HQMMGYVTAHOFHE-RPAKXZQJSA-N	322.336	0.769	30	1	DCEF	
C=C(C)[C@H]1CC[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	238752872	MONAHUOUARCHLM-QORBILMTSA-N	316.394	0.185	30	1	DCEF	
CCOC(=O)[C@@H](C=O)[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963513166	ZIKYYUVEULILOZ-COPLHBTASA-N	321.329	0.719	30	1	DCEF	
CCNC(=N)N/N=C/c1ccc(OCc2n(C)cc[n+]2C)cc1	26834532	KPQWROJFUKGKJO-YBFXNURJSA-N	315.401	0.896	30	1	DCEF	
C/N=C(/NC(C)=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	25964305	HBGSKAUQVBOOCB-KGLIPLIRSA-N	316.361	0.843	30	1	DCEF	
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	73296804	JDRSMPFHFNXQRB-CWVYHPPDSA-N	320.426	0.944	30	1	DCEF	
CCOC(=O)C(=O)C=CC1=CN(C(C)=O)[C@@H](C(=O)OCC)C1	2356751480	JAECGRMPMWZVEV-GFCCVEGCSA-N	309.318	0.743	30	1	DCEF	
C[C@]12CCC3=C(COC3=O)[C@@H]1C[C@@H]1O[C@@]13C(=O)[C@H]1O[C@H]1[C@@H]1O[C@]123	1857554891	OXYHXDQEJSAKRA-DHIXKBOKSA-N	316.309	0.285	30	1	DCEF	
CN(C)S(=O)(=O)n1c(N(N)CCC#N)nc2ccccc21	29410607	JFWOMFCQAAXELT-UHFFFAOYSA-N	308.367	0.285	30	1	DCEF	
CCOC(=O)C(=O)C=CC1=CN(C(C)=O)[C@H](C(=O)OCC)C1	2356751481	JAECGRMPMWZVEV-LBPRGKRZSA-N	309.318	0.743	30	1	DCEF	
CC(=O)O[C@@H]1[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@@](C)([C@H]1O)[C@]21CO1	257491548	NFFRTZSZVQIMDJ-FJEBHDSLSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
CN(C)c1nc(N/N=C/c2ccc([N+](=O)[O-])o2)nc(N(C)C)n1	13671779	PBEBFUUXRFKKES-NTUHNPAUSA-N	320.313	0.951	30	1	DCEF	
CN1CC[C@@]23[C@H]4C=C[C@H](O)[C@@H]2O[C@H]2C(O)=CC=C(C(=O)[C@H]41)[C@H]23	1857618222	WUUJGKKQNRTQQU-NBKMTMPLSA-N	301.342	0.572	30	1	DCEF	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)C[N+](C)(C)C)cc1	27874553	MUCKWRTVPVMGLZ-UHFFFAOYSA-O	314.387	0.996	30	1	DCEF	
N[C@@H](CS)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O	49113085	VUKVIENPDXCZFF-GWCFXTLKSA-N	319.386	0.763	30	1	DCEF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(CO)=CC(=O)[C@H]21	2356433821	VZLHZUGEKWONKT-FBPPDEHMSA-N	310.346	0.068	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257416765	FLXYFXDZJHWWGW-RWHKXBQASA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
COc1cc2c3c(c1)O[C@]1(CN(C)C(CN)=CC1=O)[C@@H](C2)C3=O	587437838	LQBSQRJKLIQJRL-YVEFUNNKSA-N	314.341	0.539	30	1	DCEF	
CCCCN(CC(=O)NC(C)C)C(=O)Cn1ccnc1/C=N/O	1772594403	ZNFFREAAKXSAQJ-RQZCQDPDSA-N	323.397	0.845	30	1	DCEF	
CC(C)(C)N1CCN(CCNCC(=O)N2CCC[C@H]2C#N)C1=O	42920627	IGXRKOKMUWKATC-ZDUSSCGKSA-N	321.425	0.627	30	1	DCEF	
O=C1C[C@@H]2C3=C(O[C@@H](c4ccccc4)CC3=O)[C@H](O)[C@H](O)[C@@H]2O1	205750263	KAOUCQHQSAFJNU-YEIZZHLNSA-N	316.309	0.638	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@](C)(O)[C@H]1C=C[C@](C)(O)[C@H]12	238739898	NIBHTNDTDSUJGV-FPGSKDRSSA-N	322.357	0.724	30	1	DCEF	
N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1	82065697	QDYXWUFGMGEPIT-ZDUSSCGKSA-N	309.329	0.457	30	1	DCEF	
CC1=C(N2CC2)C(=O)C([C@@H](C)COC(N)=O)=C(N2CC2)C1=O	100839997	WBVISFXDAXYLHY-QMMMGPOBSA-N	305.334	0.029	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H](O)[C@H]12	238743637	TVXMVPIXPQJTJQ-KOLGDHELSA-N	324.373	0.804	30	1	DCEF	
C=C(C)C1CCC(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	98084286	MONAHUOUARCHLM-BBJHLBFXSA-N	316.394	0.185	30	1	DCEF	
C=C(C)C1CCC(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588987	MONAHUOUARCHLM-MUVYHELNSA-N	316.394	0.185	30	1	DCEF	endogenous,in-man
O=P(O)(O)C(O)(CCC[S+]1CCCC1)P(=O)(O)O	28862258	RSUOMWGCILFVGE-UHFFFAOYSA-O	321.248	0.180	30	1	DCEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)O	26824769	UVWSNLIRCRFZEV-ZJUUUORDSA-N	301.343	0.124	30	1	DCEF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@]1(C)O[C@@H]21	2356600841	BJPFXUIOSIBHJD-UZVBGSJOSA-N	323.389	0.929	30	1	DCEF	
O=C(O)CCCCN=CC=C1C=C(C(=O)O)N[C@H](C(=O)O)C1	2356633380	VXIQOTIGSPWYFY-NSHDSACASA-N	310.306	0.654	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	255979522	IRXDUBNENLKYTC-QDPZXAKFSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
N#Cc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1C(F)(F)F	586887408	FHYNBJGOPGWGKU-UWVGGRQHSA-N	301.224	0.840	30	1	DCEF	
CO[C@@H]1CC(=O)C([C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)CC(C)=O)=C1C	2356287467	JSYNGAUVSINTIH-KVOBGNBSSA-N	310.346	0.808	30	1	DCEF	
C[C@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)n1cc([N+](=O)[O-])cn1	587276295	KETPGMOXXKAWDX-ZCFIWIBFSA-N	309.249	0.810	30	1	DCEF	
COc1cc2c3c(c1)O[C@]1(COC(CO)=CC1=O)[C@@H](C2)C3=O	587457166	ZVHFPJIOPKJKAK-MEDUHNTESA-N	302.282	0.657	30	1	DCEF	
NC(N)=NCCCC(NC(=O)[C@H](N)Cc1ccccc1)=C(O)O	69487621	XICSVOGAKDPJMK-LLVKDONJSA-N	321.381	0.011	30	1	DCEF	endogenous,in-vitro
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCC2)C(=O)N1	64553987	BCYZQPRFYMOAPN-AVGNSLFASA-N	318.377	0.018	30	1	DCEF	
CNS(=O)(=O)NCc1nc2cc(Cl)nc(C#N)c2[nH]1	586942488	LOUIYOWMAAYABS-UHFFFAOYSA-N	300.731	0.037	30	1	DCEF	
C=CCNC(=O)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O	40918530	HLLFDXHRVHRDCN-KBXIAJHMSA-N	312.410	0.090	30	1	DCEF	
C[C@@H](O)[C@H](NC(=O)[C@@H](CS)Cc1ccsc1)C(=O)O	169325694	WHFDDNQNFTUOGJ-QNSHHTMESA-N	303.405	0.787	30	1	DCEF	
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(C)CC1	2356581929	QKJOREVIVNVECZ-AYCBFJCHSA-N	314.378	0.106	30	1	DCEF	
COCCNC(=S)N/N=C\c1ccc(N2CCOCC2)cc1	33410404	QXXQYGGGPMJCFG-ATVHPVEESA-N	322.434	0.968	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@H](OC(C)=O)C(=C)[C@@]3(O)C[C@H]12	238741647	XRCCPOSHMKZPFI-WQKXAZGZSA-N	320.341	0.886	30	1	DCEF	
C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN	29047872	OKJDGNKVEJTMBB-KBXCAEBGSA-N	310.353	0.727	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](CO)[C@@]1(C)C(=O)C[C@@H](OC)[C@H]1[C@@H](C)[C@H]2O	2356490960	ARIJIPGGKACXGO-BLLAYFGGSA-N	324.373	0.314	30	1	DCEF	
O=C(O)C(=O)C1=C(O)C(=Cc2ccc(O)c(Cl)c2)NC1=O	2356582236	XYHLQFZGLAWUCL-UHFFFAOYSA-N	309.661	0.982	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@]21CO1	6050503	YIFMFXZUYBFVFL-NWVXJKNISA-N	324.373	0.554	30	1	DCEF	in-man
CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	9574279	HHAVGBXLGVYXFF-AWEZNQCLSA-N	316.442	0.959	30	1	DCEF	in-vitro,metabolite
O=C(O[C@@H]1[C@@H]2CCO[C@H](O)[C@@H]2[C@]2(CO)O[C@H]12)c1ccccc1	2356421283	DSULJBKRAXBVRH-PKJRCAFQSA-N	306.314	0.327	30	1	DCEF	
C[C@H]1CN1C1=CC(=O)c2c(c(CO)c(/C=C/CO)n2C)C1=O	27329613	NVJLIVVYIFWQNP-GTNYPYSXSA-N	302.330	0.490	30	1	DCEF	
C=C(C)C1CCC(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)CC1	98084288	MONAHUOUARCHLM-OKMVKFIZSA-N	316.394	0.185	30	1	DCEF	
O=C(O)[C@@H]1CCCN1/C=C(O)\C=C\C=[N+]1/CCC[C@H]1C(=O)O	261499633	DJTFHMOANYEGKP-STQMWFEESA-O	309.342	0.821	30	1	DCEF	endogenous,in-man
CN1C(=O)C[C@@](C#N)(C(=O)N2CCOCC2)[C@H]1c1ccccc1	203470344	ZZHHAVULRHFGAP-WBVHZDCISA-N	313.357	0.959	30	3	DCEF	
C=CCn1c(O)cc(=O)nc1SCC(=O)N1CCOCC1	103905900	GYHDGYZPZSPSRJ-UHFFFAOYSA-N	311.363	0.086	30	3	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)[C@H](O)C3	13378774	NCLWGURXHFTQGF-QLJPJBMISA-N	320.297	0.218	30	1	DCEF	biogenic
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN1	28816293	JZBGRCDVAIOSTN-IHRRRGAJSA-N	304.394	0.492	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@]3(CO3)[C@@H]3C[C@@H](OC(C)=O)C(=C)[C@]3(O)C[C@H]12	238764456	XRCCPOSHMKZPFI-IFMAEWBWSA-N	320.341	0.886	30	1	DCEF	
COc1cc2c3c(c1)O[C@@]1(CN(C)C(CN)=CC1=O)[C@@H](C2)C3=O	587437835	LQBSQRJKLIQJRL-SJCJKPOMSA-N	314.341	0.539	30	1	DCEF	
CCC[C@](C)(C#N)NC(=O)c1cn(C)nc1OS(C)(=O)=O	38266049	RJGXSTDRFMQZFN-GFCCVEGCSA-N	314.367	0.571	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@](O)(C=C[C@@]3(C)O)C(=C)C[C@H](OC(C)=O)[C@@H]12	85929686	IUILTRTZOIEUTM-FGKYSUEKSA-N	320.341	0.644	30	1	DCEF	
O=C(O)[C@@H]1CCCN1/C=C(O)\C=C\C=[N+]1/CCC[C@@H]1C(=O)O	95619316	DJTFHMOANYEGKP-OLZOCXBDSA-O	309.342	0.821	30	1	DCEF	endogenous,in-man
COc1ccc(Nc2nc(C#N)nc(N3CCNCC3)n2)cc1	1772622929	IZZLPBCQUIYOGB-UHFFFAOYSA-N	311.349	0.905	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)[C@@H](O)C[C@@](C)(OC(C)=O)[C@@H]3C[C@H]12	473108287	LYXJKCKFLUJLMJ-WFWNFZGVSA-N	324.373	0.948	30	1	DCEF	
CC1=CC(=O)[C@@H](c2nc3nc(O)nc(O)c3cc2C)C(=O)O1	587560350	GIXDGSYVHKMALS-VIFPVBQESA-N	301.258	0.858	30	1	DCEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2c(F)cc(F)cc21	84708044	LFGAUMMOXKEGKU-RIYZIHGNSA-N	305.331	0.680	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@@H]4O[C@@H]4[C@]3(C)[C@@H](OC(C)=O)[C@@H]12	257551170	UBKAHVHWYYAPTL-MGNKXBKTSA-N	322.357	0.820	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@H]3C=C(C)CC[C@@]3(CO)[C@](C)([C@@H]1O)[C@]21CO1	5573286	NFFRTZSZVQIMDJ-ZUKRZWFUSA-N	324.373	0.554	30	1	DCEF	in-man
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1	28521815	MNQYULWVRDDPQS-KKUMJFAQSA-N	312.373	0.661	30	1	DCEF	
C=C(C)C1CCC(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86035817	MONAHUOUARCHLM-AVOYYFMWSA-N	316.394	0.185	30	1	DCEF	in-man
O=C(CCCCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO	473089095	KKHVGUOTZBBFRN-UHFFFAOYSA-N	309.278	0.684	30	1	DCEF	
C=C1[C@H](O)C[C@H](O)[C@]2(C)CCC3=C(COC(C)=O)C(=O)O[C@H]3[C@@H]12	2356398342	QHKKFIXQHCDDJC-YCCFLXJFSA-N	322.357	0.870	30	1	DCEF	
C#CCCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	1911581180	JLYWPAPPVRKNMO-KWRZAIAESA-N	320.341	0.587	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](O)[C@](C)(O)C1)C2=O	13312293	AAHQQIFXAQHGBD-BLLLJJGKSA-N	304.298	0.982	30	1	DCEF	biogenic
C=CCSC[C@@H](N)C(=O)N[C@H](CSCC=C)C(=O)O	2356406042	LHULZANLATXLRF-NXEZZACHSA-N	304.437	0.722	30	1	DCEF	
CC(=O)O[C@@H]1C(=O)C=C[C@H](C)[C@]12C(=O)O[C@H](C)[C@@H]2OC(C)=O	2356490414	HRMPUWIQJNIGTA-SJDLQWLLSA-N	310.302	0.557	30	1	DCEF	
CC[N+](CC)(CC)CC(=O)Nc1nnc([S@](=O)ON)s1	89456518	USWBIMQPEQFECL-FQEVSTJZSA-O	322.436	0.266	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@@](O)(COC(C)=O)[C@@H]21	2356559406	ARSVQELFNGVTKE-ATZWAVOESA-N	324.373	0.949	30	1	DCEF	
CC(=O)O[C@H]1[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@H]1C)O[C@]3(C)CO	85592709	AVFUXCSVVLQAGL-VIEAGMIOSA-N	322.357	0.761	30	1	DCEF	
COC(=O)[C@@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@@H]2O	14613582	PMHCAQUSIVAZPO-BLLLJJGKSA-N	318.281	0.229	30	1	DCEF	biogenic
Cc1cc(C(F)(F)F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763162	XYEIQWWYUKARGX-UHFFFAOYSA-N	323.296	0.831	30	1	DCEF	
C=C1C[C@]2(C[C@@H]3[C@H]1CC[C@@]3(C)O)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356324707	JTXJEPXSEBPJMI-ZGYBPZRFSA-N	306.358	0.772	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)[C@@H]3[C@@](C)(O)C[C@@H](OC(C)=O)[C@H]12	2356409063	XJKBWSJUIBULHX-KFBDQHHASA-N	320.341	0.932	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCNCC2=O)[C@@H]1O	26278105	VFBXXCMLROOOBM-GJZGRUSLSA-N	301.346	0.563	30	1	DCEF	
CC1=C(N(C)C)C(=O)c2nc3n(c2C1=O)CC[C@@H]3OC(N)=O	13215426	RZDXIAMJZGKBKU-ZETCQYMHSA-N	304.306	0.638	30	1	DCEF	
C[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1	1533176	UKHIXBAHBRUVMS-ZYHUDNBSSA-N	308.334	0.720	30	1	DCEF	
C=C[C@@H](C=C(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=C)C	2356349448	FOWZPEXPOVXJSN-AYCBFJCHSA-N	314.378	0.128	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)C[C@](C)(O)C1	5882553	LRHFZXBVDMVFCW-BDJLRTHQSA-N	304.298	0.982	30	1	DCEF	biogenic
CCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12	1857570333	VQLNHJXNPWFDCB-DGTMBMJNSA-N	316.398	0.180	30	1	DCEF	
C#CCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F	2356295974	ZFCDVCGVAXFNMW-CABCVRRESA-N	317.364	0.827	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3[C@@H]([C@@H](O)[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356652970	WCZBMGWSWYHCAA-VPWNDESPSA-N	322.357	0.724	30	1	DCEF	
N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)nc1	28522103	DNRULGSPUYABLM-IHRRRGAJSA-N	310.361	0.610	30	1	DCEF	
N#C[C@H]1CCCN1C(=O)CNC[C@@H](O)COc1ccccc1	207361751	IRTKELPEZOBDMX-ZIAGYGMSSA-N	303.362	0.530	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)[C@@H](OC(C)=O)C[C@H]1O	523041916	WPYXQPOWXYSXPW-FHTRKWJHSA-N	324.373	0.948	30	1	DCEF	biogenic
CC(=O)/C=C1/C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12	13740790	ZSPQUKSEVIUMSR-KNVNGTOESA-N	311.315	0.319	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C(=O)O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356629880	SUXYTSNUWGRMRJ-CUZKYEQNSA-N	316.350	0.198	30	1	DCEF	
CNc1nc(N(C)C)c(C(=O)/C(=N/OC)C(=O)OC)s1	40848196	VVEKKEIXXQMOIU-NSIKDUERSA-N	300.340	0.609	30	1	DCEF	
N#Cc1ccnc(N2CCC(NCCN3CCOCC3)CC2)c1	95511173	UTMJVOVYAYDGJN-UHFFFAOYSA-N	315.421	0.844	30	1	DCEF	
C=C1CCC(=C(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356445213	YOZQMZVYGFZOLZ-XBORSJSESA-N	314.378	0.248	30	1	DCEF	
CC[C@H](C)C(=O)C1=C(NCCO)[C@@](C)(O)C(=O)C(C)=C1OC	13373670	QEUPBBFRRMXJEC-XXFAHNHDSA-N	311.378	0.692	30	1	DCEF	biogenic
COc1cc(O)c2c(c1)C(=O)[C@]13OC(C)=CC(=O)[C@@]1(O3)[C@H]2O	2356722546	KEIJFRPZODFUBZ-RRFJBIMHSA-N	304.254	0.599	30	1	DCEF	
Cc1ccc2nc(C)n(-n3c(N)cc(N)c(C#N)c3=O)c(=O)c2c1	84727049	ZPJACQWOQIPIRL-UHFFFAOYSA-N	322.328	0.523	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](O)[C@H]12)[C@](C)(O)CC[C@H]3OC(C)=O	238753570	NPTBZGXGBKTMNY-GKOFPLGYSA-N	324.373	0.948	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C[C@@H](O)C(=C)[C@H]21	14809976	MGNFJSWTQIWKKB-IFFKRWOJSA-N	322.357	0.724	30	1	DCEF	biogenic
N[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	50027055	SYELGNBERZZXAG-CMPLNLGQSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@]2(C)O	2356484567	ZMECTFPMBYIGFY-LUDRTQRLSA-N	324.373	0.804	30	1	DCEF	
O=C1C[C@@H]2C3=C(O[C@H](c4ccccc4)CC3=O)[C@H](O)[C@@H](O)[C@@H]2O1	2356571139	KAOUCQHQSAFJNU-XDDVRUDJSA-N	316.309	0.638	30	1	DCEF	
C=CC(C)(C)[C@@H](C=C(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356617300	XHAYFIUIJVKIEL-JEWKUQAESA-N	316.394	0.350	30	1	DCEF	
O=C1[C@H]2[C@H](C(=O)N1N=Cc1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2O1	254013504	SQWBCPZOMLACLW-HBJVGIJOSA-N	312.281	0.688	30	3	DCEF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H]1S)C(N)=O	13798385	JFWDWFXCGCCNKI-VLEAKVRGSA-N	313.423	0.066	30	1	DCEF	
Cc1c(CO)c2c(n1C)C(=O)C=C(NCCCN(C)C)C2=O	100601380	JUBWPIBHSDKSBC-UHFFFAOYSA-N	305.378	0.630	30	1	DCEF	
C/C(=N\NC(=S)N[C@@H](CCC(=O)O)C(=O)O)c1ccccn1	5811862	WRESCHAULIZHSW-MDKXCRPYSA-N	324.362	0.588	30	1	DCEF	
CC(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356396356	IXFZHHKHRVKVQM-CHGPXYJFSA-N	320.341	0.934	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@@H]12	2356393256	DUMKUKZNNKJULU-HNWQQQBSSA-N	322.357	0.868	30	1	DCEF	
O=C(O)[C@@H]1[C@H]2C(=O)C=C[C@H]([C@@H]1C(=O)O)N2Cc1ccccc1	102711119	RIJSDQUHLSYCDR-VZZFWQQMSA-N	301.298	0.780	30	1	DCEF	
O=C(NCCCO)[C@@H]1CCCCCC[C@@H](CS)C(=O)N1	13834121	BBWAYRDANDBODQ-RYUDHWBXSA-N	302.440	0.870	30	1	DCEF	
C#C[C@]1(CO)C[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O	1857755436	PDIXLVQZOFDXLW-UVPNAGLESA-N	307.741	0.370	30	1	DCEF	
COc1ccc2c(c1)[C@H](C)CN(CC(=O)NO)S2(=O)=O	45320763	DYGFYFNYWYSXBS-MRVPVSSYSA-N	300.336	0.308	30	1	DCEF	
C=CCSC[C@@H](N)C(=O)N[C@@H](CSCC=C)C(=O)O	2356406044	LHULZANLATXLRF-ZJUUUORDSA-N	304.437	0.722	30	1	DCEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O	2356484568	ZMECTFPMBYIGFY-ZZRDYVFBSA-N	324.373	0.804	30	1	DCEF	
OC[C@H]1O[C@H](OC2CCCCC2)[C@H](C[C@@H]2CO2)[C@@H](O)[C@@H]1O	49068500	UMGKHHGSDLSCAF-OJVARPOJSA-N	302.367	0.180	30	1	DCEF	
CCCCCCCCNC(=S)N1C[C@@H](O)[C@H](O)[C@H]1CO	1772651518	WJSUEMDFGRFGCQ-JHJVBQTASA-N	304.456	0.620	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@]12C	2356744365	YXOHWTZHODQJIC-KVHVZWHCSA-N	324.373	0.553	30	1	DCEF	
COCC(=O)[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	40505558	CJQLOVYMEFSRDC-VIFPVBQESA-N	315.329	0.555	30	1	DCEF	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1	13801703	FRNDBEYBKGOTNX-LLVKDONJSA-N	300.336	0.354	30	1	DCEF	
C[C@@H](C(N)=O)N1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21	29246910	YXBYJUJBZWKXTN-OIBJUYFYSA-N	309.347	0.263	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@H](O)[C@](C)(O)C3	2356551711	OTXBDIOUMQXGQD-MGPLVRAMSA-N	320.297	0.218	30	1	DCEF	
CN1CCN([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C(=O)C1	26289544	VZSSXSJOXJKDIT-CVEARBPZSA-N	315.373	0.905	30	1	DCEF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)CCC#N	212437979	POFMGXKJEDESAL-SLEUVZQESA-N	315.377	0.566	30	1	DCEF	
C=C1C[C@](Cn2ncc(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O	103284277	ADVFNFBQVJYLLD-HNNXBMFYSA-N	317.276	0.469	30	1	DCEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@H]1CC=C(C)CO	2356582978	DHZSMWTYZOKPSK-XFIYOXNOSA-N	312.362	0.351	30	1	DCEF	
CC[N+](CC)(CC)CC(=O)Nc1nnc([S@@](=O)ON)s1	89456515	USWBIMQPEQFECL-HXUWFJFHSA-O	322.436	0.266	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@H](O)[C@@H]1O	257525384	QSGQMXJNFWYWMM-IPHYIZQQSA-N	321.329	0.530	30	1	DCEF	endogenous,in-man
Cc1nc2cnc(N3CCN(C)CC3)nc2n(CCC#N)c1=O	4239161	ZMZINZGJCMVBQA-UHFFFAOYSA-N	313.365	0.160	30	1	DCEF	aggregator
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@@H]2O)c1	2356286883	AWBDLTFKHNESNR-BZUAXINKSA-N	315.373	0.302	30	1	DCEF	
C=C(C)[C@@H]1CC=C(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356451514	IPOIBBMZOXJYFV-ZWFSKFMGSA-N	314.378	0.104	30	1	DCEF	
N#Cc1cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c1Cl	39333567	LTSXIYKOKLEPEL-UHFFFAOYSA-N	311.637	0.258	30	1	DCEF	
C=C1C2=C(C(=O)C(C)=C(OC)C2=O)N2C[C@H]3[C@H](N3C)[C@]12OC	43676584	CBMFIOOVRYZOBT-DAWNIORJSA-N	302.330	0.223	30	1	DCEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS(=O)(=O)[C@@H]12	13887611	OJDXKBJOHNWAJF-CABZTGNLSA-N	301.364	0.487	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C=C[C@](C)(O)[C@@H]21	2356473081	RWFXDGCFFQYKOB-CYNYUDKRSA-N	322.357	0.724	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@]3(O)[C@@H]1C5)CO2	100665370	JEPCLIUXNHCZQU-FLXRQSBHSA-N	315.369	0.945	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccccn2)nc1N	40880377	KPMLMWYYETUEHD-UHFFFAOYSA-N	306.717	0.264	30	1	DCEF	
COc1ccc(S(=O)(=O)N/N=C/c2cccn[n+]2[O-])cc1	169322038	ZTCGNROMBZFALI-UKTHLTGXSA-N	308.319	0.036	30	1	DCEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@]1(C)O[C@H]1CC=C(C)CO	2356582975	DHZSMWTYZOKPSK-CQJMVSDSSA-N	312.362	0.351	30	1	DCEF	
CC#CC#C/C=C1/O[C@@]2(CC[C@@H](OC(C)=O)CO2)[C@H](O)[C@H]1O	238738529	WQLLDCALTBJZIM-UBFFXWFOSA-N	306.314	0.087	30	1	DCEF	
O=C(/C=C/c1ccc(Cl)cc1)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	96903106	ONSPIITXJAAAAE-WTSOPZKSSA-N	312.749	0.794	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(C)=C1C(=O)C=C(COC(C)=O)[C@H]12	2356331824	RUNZKQMPDVGJMW-KSYCFECVSA-N	318.325	0.854	30	1	DCEF	
COC1=CC(=O)c2cc3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)C3	13368177	XPLYMMZTNOASBB-WBMJQRKESA-N	304.298	0.512	30	1	DCEF	biogenic
CC(=O)N1C[C@@H](NC(=O)/C=C/c2ccccc2)C[C@H]1C(=O)NO	40899952	ZXIFZTOARITQIS-SWICKSTGSA-N	317.345	0.311	30	1	DCEF	
CNC(=O)C1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1	13687481	JOYHHGJMDFDTHQ-TXEJJXNPSA-N	303.366	0.042	30	1	DCEF	
CN/C(N)=N/c1nc(CSCCC(=N)NC(N)=O)cs1	27982197	OZRDOBDSBXMDOD-UHFFFAOYSA-N	315.428	0.578	30	1	DCEF	
COC1=CC(=O)c2[nH]c(-c3nc(C(N)=O)cs3)nc2C1=O	100873149	LYFVYOSWMBUOLQ-UHFFFAOYSA-N	304.287	0.541	30	1	DCEF	
CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1OC[C@@H](O)[C@H]1O	82150032	QXGLHSDSRALMED-DDHOLCJHSA-N	317.349	0.201	30	1	DCEF	
C[C@@H](CNC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O	1533177	XTFIXWUUKYXPQI-CMPLNLGQSA-N	308.334	0.578	30	1	DCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2N[C@@H]32)C1=O	101513102	VCDAVHJWFBAJMB-IONNQARKSA-N	317.301	0.409	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](OC(C)=O)[C@]1(O)CCC(=O)[C@@]21C	238742836	YWPLPXUKTKBCMU-LLKOPVJYSA-N	308.330	0.910	30	1	DCEF	
C[C@H](CNC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O	11688336	XTFIXWUUKYXPQI-ZYHUDNBSSA-N	308.334	0.578	30	1	DCEF	
N[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	50027531	SYELGNBERZZXAG-ZYHUDNBSSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
C=C1[C@H]2[C@H]3OC(=O)C(COC(C)=O)=C3CC[C@@]2(C)[C@@H](O)C[C@H]1O	2356398338	QHKKFIXQHCDDJC-MDLJMBGESA-N	322.357	0.870	30	1	DCEF	
CCNC(=S)N1CCn2c1c(C#N)c(=O)n(CC)c2=S	29329668	OWXWIYCTQRNEPF-UHFFFAOYSA-N	309.420	0.985	30	1	DCEF	
Cc1nc(CN(C)[C@@H]2CCN(CC(=O)N(C)CCC#N)C2)no1	78891234	PHXNUXBSVFXLJP-CYBMUJFWSA-N	320.397	0.256	30	1	DCEF	
CN1C(=O)/C(=N/NC(=S)N2CCOCC2)c2ccccc21	45323137	IJUHMHHYLXPELA-NTCAYCPXSA-N	304.375	0.574	30	1	DCEF	
CC(=O)O[C@@H]1C=C[C@@H]2O[C@@]2(COC(=O)c2ccccc2)[C@@H]1O	2356439580	WDSLWIVFXAGWAV-HLPPOEQASA-N	304.298	0.843	30	1	DCEF	
CC(C)(O)C=C[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@H]1O	2356360642	KPKVAUACKDHOFR-ZENOOKHLSA-N	312.362	0.192	30	1	DCEF	
COC[C@@H](/C(C)=C/C(CNC(=O)c1cccnc1)=N/O)[N+](=O)[O-]	27208042	WHCWKFITBSWUBZ-IULDANSYSA-N	322.321	0.880	30	1	DCEF	
C=CCNc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1	27620593	PFUSUHXAXOXIIN-IWSPIJDZSA-N	322.394	0.364	30	1	DCEF	
CCC(CC)[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N	38322066	FOCBRFMNUQOMCY-FDYHWXHSSA-N	312.414	0.680	30	1	DCEF	in-vivo
Cc1c(Sc2cccc(C#N)c2)n(OCCO)c(=O)[nH]c1=O	98085781	RPXJUJIBSDAISP-UHFFFAOYSA-N	319.342	0.289	30	1	DCEF	
N#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3[C@@H]2C1	299829971	NENMFFVPDORFKE-ZDUSSCGKSA-N	323.312	0.523	30	1	DCEF	
C[C@]12O[C@H]1[C@H](n1cnc3c(NC4CC4)nc(N)nc31)C[C@@H]2CO	28979238	NJWGHXSLZLFXBW-DVPVEWDBSA-N	316.365	0.694	30	1	DCEF	
COCCN1C(=O)CO[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]21	2356286320	JLBDLYKLZMCJQN-CHWSQXEVSA-N	302.334	0.016	30	1	DCEF	
COC(=O)[C@@H](Nc1ncnc2c1C(=O)C(OC)=CC2=O)C(C)C	27521313	VXXLDWJVKCQBDD-NSHDSACASA-N	319.317	0.995	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C[C@@H]3O[C@H]3[C@H]21	2356504800	GFAJBEJRPZDCKF-WQLUIHPRSA-N	306.314	0.494	30	1	DCEF	
C=C(COC(C)=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@@]2(C)O	2356545177	GJVVAOXEEHAGBA-GVDBMIGSSA-N	320.341	0.632	30	1	DCEF	
CN(C)CCN(C)c1ccc(C#N)c(CN2CCNCC2)c1	1911584251	XEAZQKVEDOZUHN-UHFFFAOYSA-N	301.438	0.961	30	1	DCEF	
CCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	43511591	MXTIKRRLSKYJTR-ZSAUSMIDSA-N	306.399	0.554	30	1	DCEF	
CCSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O	13763076	ZCJPIEUPMZZNJN-UHFFFAOYSA-N	315.420	0.924	30	1	DCEF	
Cc1nc2ccc(C#C[C@@](C)(O)CO)cc2n1-c1ncnc(N)n1	103249628	XFZMSTKVAOPBGR-MRXNPFEDSA-N	324.344	0.196	30	1	DCEF	in-vitro
NC(=O)CC[C@H](CS)CNC(=O)[C@H](N)Cc1ccccc1	27088712	YETOJICGSZKKPU-QWHCGFSZSA-N	309.435	0.484	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13O[C@H]1[C@@H](O)[C@](C)(Cl)[C@H]23	238742889	OBUQSMIGOUJNTL-CQWRAAPUSA-N	314.765	0.755	30	1	DCEF	
C[C@]12CC[C@@H]([C@@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@](O)(CO2)C1=O	2356740522	OPYPWMGWBUCOSQ-CXGUPBIPSA-N	324.373	0.292	30	1	DCEF	
CC(=O)OCC1=C[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O	73157351	XNLQDMMJSVOLLD-BPUTZDHNSA-N	306.314	0.366	30	1	DCEF	
COS(=O)(=O)Oc1cc(O)cc(C[C@H]2CCC(=O)O2)c1	95626146	FXGBBWWEXQWRKV-SNVBAGLBSA-N	302.304	0.910	30	1	DCEF	in-man
N#C[C@@H]1CC=NN1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	101014559	WCIJKBADKWHCFY-SZOBRSDKSA-N	302.378	0.770	30	1	DCEF	
Cc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1C[C@H]1C)C2=O	27298535	VIJXYFZBXWIWQT-XNQUEAFESA-N	303.318	0.896	30	1	DCEF	
O=C(O)CCCC/N=C/C=C1/C=C(C(=O)O)N[C@H](C(=O)O)C1	238739364	VXIQOTIGSPWYFY-HWHPHMTCSA-N	310.306	0.654	30	1	DCEF	
C[C@@]12CC[C@@H]([C@@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@@](O)(CO2)C1=O	653767913	OPYPWMGWBUCOSQ-AWINHPFOSA-N	324.373	0.292	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2nc(N)ccc2=O)[C@@H]1O	26670907	RUPANEHGLFQGCL-GJZGRUSLSA-N	312.329	0.818	30	1	DCEF	
CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@@]12CO	257491549	NFFRTZSZVQIMDJ-RAKFEZMXSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/CCCc3ccccc3)N12	1772609727	FAVHIDPELLUJND-GWVFDVFDSA-N	322.430	0.489	30	1	DCEF	
N[C@H](CSC(Cc1ccccc1)=NO)C(=O)NCC(=O)O	2356284517	FRNQPMDCZLCKPZ-SNVBAGLBSA-N	311.363	0.278	30	1	DCEF	
COC[C@@H]1CCCNN1C(=O)[C@@H](CC(=O)NO)CC(C)C	26824083	YZESNXPVWTXSOW-NEPJUHHUSA-N	301.387	0.686	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3[C@@H]([C@@H](O)[C@@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356652967	WCZBMGWSWYHCAA-IFFKRWOJSA-N	322.357	0.724	30	1	DCEF	
C=C(/C=C/P(=O)(O)O)CCn1cnc2c(=O)[nH]c(N)nc21	1539995	PVTJDVWFBTXJIW-HWKANZROSA-N	311.238	0.340	30	1	DCEF	
O/N=C/c1cc[n+](-c2cc(-[n+]3ccc(/C=N/O)cc3)on2)cc1	45338585	OKFZRGRDKLTQFB-UHFFFAOYSA-P	311.301	0.844	30	1	DCEF	
CN1c2ccccc2[C@]23CCN4C=C(C(=O)CO)[C@H](C[C@H]42)C(=O)[C@H]13	238760737	GLYUTSVDZHNRIP-ZHDFWETCSA-N	324.380	0.865	30	1	DCEF	
C=C1O[C@](O)([C@H](OC)[C@H](O)CC2CC(=O)NC(=O)C2)C[C@@H]1C	2356318474	TUZYQLKSYZCKIA-ATLFLLQCSA-N	313.350	0.064	30	1	DCEF	
COC(=O)c1cccc2c3c(n(O)c12)[C@@](O)(C=O)C=CC3=O	9333	RDPBKZPRYZVBHR-HNNXBMFYSA-N	301.254	0.804	30	1	DCEF	biogenic
N#Cc1nc(NCCc2ccccc2)nc(N2CCNCC2)n1	1772649266	IHVVLXCHYUZSSQ-UHFFFAOYSA-N	309.377	0.807	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C=C(C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	36415847	ZCCPVQYBCOGGPZ-RXHPXUBSSA-N	320.341	0.884	30	1	DCEF	
C[C@@H]1NC(=O)[C@H](C#N)[C@H](C)[C@@H]1CCC(=O)NCC(=O)C1CC1	618015487	WWEVQGVHMIYCHP-RSLMWUCJSA-N	305.378	0.772	30	1	DCEF	
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(C(N)=NO)cc1	653799448	VFRKXDRQKMDYNG-SNVBAGLBSA-N	308.338	0.490	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)[C@@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3C[C@H]12	238759896	VZFBNWGMEVXQFE-GPODMPQUSA-N	324.373	0.948	30	1	DCEF	
C[C@@H]1C[C@@H]2O[C@@H]2CC[C@@H]2CC(=O)C=C3NC(=O)[C@@](C)(C1=O)[C@@]32O	2356325239	NSJVBGMLBQMMIK-SHUIXNGTSA-N	319.357	0.483	30	1	DCEF	
CC1=C(O)/C(=C\N=C(/C)C(=O)O)C(COP(=O)(O)O)=CN1	58638361	ADVVJYVQWSKPQC-ZAQQZXBOSA-N	318.222	0.802	30	1	DCEF	in-vitro
O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1C#Cc1ccccc1	28710807	JBENUHMQUOGYNN-LSDHHAIUSA-N	312.325	0.606	30	1	DCEF	
C[C@@]12C[C@@H](c3ccccc3O1)N(S(C)(=O)=O)/C(=N/C#N)N2	103207175	MGVZJTWQEGSONK-GWCFXTLKSA-N	306.347	0.928	30	1	DCEF	
CC(=O)O[C@@H]1C=C[C@@H]2O[C@@]2(COC(=O)c2ccccc2)[C@H]1O	2356439582	WDSLWIVFXAGWAV-ORIJERBGSA-N	304.298	0.843	30	1	DCEF	
COC(=O)N(C[C@@H]1CCOC1)/C(=N/[N+](=O)[O-])N(C)C(C)=O	103291769	QDANKUOWPIPFAT-QTLFRQQHSA-N	302.287	0.117	30	1	DCEF	
O=[N+]([O-])c1cc[n+]([O-])c(/C=N/NS(=O)(=O)c2ccccc2)c1	169319643	UPFHZKVNXNSHFM-UKTHLTGXSA-N	322.302	0.541	30	1	DCEF	
CC(=O)O[C@H]1[C@H]2O[C@H]2C2=CC3=N[C@H](O)[C@@]4(C)O[C@@]34C[C@]2(C)[C@H]1C	95635598	SBGVOJKUHUEKNQ-RDSADPLASA-N	319.357	0.972	30	1	DCEF	in-vitro
NC(=O)c1cc[n+](CCCC[n+]2ccccc2/C=N/O)cc1	45336709	QKCFGNUELJKEGI-UHFFFAOYSA-P	300.362	0.649	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)CC[C@@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	86011796	DFHSTEUXVBTLKY-GKOFPLGYSA-N	324.373	0.948	30	1	DCEF	
NC(N)=NCCCCCNC(=O)c1cc(Br)c[nH]1	85995980	FSTPLIRWSWDKEQ-UHFFFAOYSA-N	316.203	0.951	30	1	DCEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O	238763784	IKJNAGNFSBACBO-CRXHAFLHSA-N	322.357	0.724	30	1	DCEF	
C=C1CC[C@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@@H]2C(=C)[C@H](OC(C)=O)C[C@H]12	238746138	IFMWZCXMVNSDEW-DZGCXMPZSA-N	322.357	0.725	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@@H](O)C3	13378771	NCLWGURXHFTQGF-QFYYESIMSA-N	320.297	0.218	30	1	DCEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	5166577	HTHUXYNZHYFQJD-RXHPXUBSSA-N	320.341	0.884	30	1	DCEF	
N[C@@H](Cc1ccc(I)cc1)C(=O)NO	6707114	AJEPKWPHKPETBM-QMMMGPOBSA-N	306.103	0.666	30	1	DCEF	
CCCCCCCCCCN[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330496	OOKUQTNLKJTYAF-QRJUGERDSA-N	303.443	0.933	30	1	DCEF	
COC(=O)C1=C[C@@H]2[C@H](O)C(C)(C)C[C@]23[C@@H]1COC(=O)[C@@]31CO1	2356657722	QXOPBRYZTGAOAU-KUTPLIDGSA-N	308.330	0.435	30	1	DCEF	
O=C1CNC(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	28636765	RZXGVZHEESSSHH-HNNXBMFYSA-N	314.322	0.051	30	1	DCEF	
CC(C)C[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1	13439871	IHNYAHCZDRILEC-AAEUAGOBSA-N	321.377	0.900	30	1	DCEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(C)(=O)=O	13863148	CPSSEDFOUMPKMR-QMMMGPOBSA-N	317.323	0.250	30	1	DCEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(O)ncnc3[nH]2)C1=O	587038273	GBXWIPYOPBIGID-ZCFIWIBFSA-N	305.319	0.851	30	1	DCEF	
C[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)NO)Cc1ccccc1	11688340	UKHIXBAHBRUVMS-JQWIXIFHSA-N	308.334	0.720	30	1	DCEF	
CC(C)=C1CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	13555823	ZMOGSWSESBLQBM-UHFFFAOYSA-N	307.375	0.989	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@H]3[N@@]1C	1857536464	FOELQKWZMAGDEK-NEQSPQRTSA-N	316.317	0.478	30	1	DCEF	
C=C(CC)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356565486	YGQYJOXSFYPTCU-AIUMHDJVSA-N	302.367	0.741	30	1	DCEF	
O=C1C(Cl)=C(N2CCNCC2)C(=O)c2c(O)ccc(O)c21	73274906	KRZTXHKOUGGBAS-UHFFFAOYSA-N	308.721	0.832	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@](C)([C@@H]1O)[C@]21CO1	5573285	NFFRTZSZVQIMDJ-NWVXJKNISA-N	324.373	0.554	30	1	DCEF	in-man
COc1cccc(N=c2nc(C#N)nc(N3CCOCC3)[nH]2)c1	1857769738	UHCQVUSKXCWEQL-UHFFFAOYSA-N	312.333	0.754	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@@]1(C)[C@@]21CO1	257671176	YIFMFXZUYBFVFL-FPDCHNRVSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
O=c1c2c(nc3ccc(/C(O)=N/c4nnn[nH]4)cn13)CSC2	27624654	RHOIGJRKLIEGFN-UHFFFAOYSA-N	315.318	0.591	30	1	DCEF	
COc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1C	169719893	KYEVOXBSSAGHKC-LLVKDONJSA-N	301.302	0.970	30	1	DCEF	
N[C@@H](C[C@@H]1C=C(NNc2ccccn2)C(O)=CC1=O)C(=O)O	6080317	AZUQIXJQZOMXAS-BDAKNGLRSA-N	304.306	0.325	30	1	DCEF	in-vivo
Cc1nc2ccc(C#CC3(O)COC3)cc2n1-c1ncnc(N)n1	103249636	UMBMEFUZZGMMFD-UHFFFAOYSA-N	322.328	0.214	30	1	DCEF	
CC(C)(C)[S@@](=O)N1C[C@@H]2CC(=O)C(CCO)=C2[C@H]1CCO	61924361	OFRDSKTUHBWYPS-ANFZBRINSA-N	315.435	0.783	30	3	DCEF	
CCn1c(=O)cc(NCCN)n(Cc2ccccc2C#N)c1=O	34397711	XMLPEIMJNXFXFP-UHFFFAOYSA-N	313.361	0.320	30	1	DCEF	
NC(=O)c1nc(C#Cc2ccsc2)n(COCCCO)n1	64540083	ZXBOKYWIJGYSSY-UHFFFAOYSA-N	306.347	0.195	30	1	DCEF	
COC1=CC(=O)[C@]2(O)C(=O)c3c(O)cc(C)cc3O[C@@]2(C)[C@H]1O	82123103	WESQUQYFCOTLBY-BPUTZDHNSA-N	320.297	0.239	30	1	DCEF	
O=C(NCCS(=O)(=O)O)[C@@H](CS)Cc1ccccc1	1536831	BBZZLTVAUKZPJI-LLVKDONJSA-N	303.405	0.779	30	1	DCEF	
C[n+]1ccn(CCNS(=O)(=O)c2ccccc2)c1/C=N/O	28768910	NNAZQQGJCRGFQJ-UHFFFAOYSA-O	309.371	0.099	30	1	DCEF	
O=C1N=C(O)[C@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	40404328	MYVFKQAHICRDPT-CYBMUJFWSA-N	301.283	0.880	30	1	DCEF	
COC1=CC(=O)C2=C(C[C@@]3(C)C(=C2)C(CO)=CC[C@H]3O)C1=O	69482473	MRGIIGDGPRVYJG-WBVHZDCISA-N	302.326	0.985	30	1	DCEF	biogenic,in-vitro
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86035810	MONAHUOUARCHLM-TWODTGRWSA-N	316.394	0.185	30	1	DCEF	in-man
C=CCN1C(=O)S[C@H](Cc2nc3c[nH]c(=N)[nH]c-3n2)C1=O	587039926	XQLVCYQAFUQAEL-SSDOTTSWSA-N	304.335	0.510	30	1	DCEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@@H](OC(C)=O)[C@@H]12	2356385166	UKWAKMBADJDBON-MTPJIJQVSA-N	322.357	0.868	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@H](O)[C@@](C)(O)C3	2356551712	OTXBDIOUMQXGQD-QFYYESIMSA-N	320.297	0.218	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(CO1)[C@@H]1C[C@@H](O)C(=C)[C@H]21	15158436	UQTXIRRPEBEPIU-IFFKRWOJSA-N	320.341	0.742	30	1	DCEF	biogenic
C=C1c2c(ncn(C[C@H](O)CN3CCOCC3)c2=O)OC1(C)C	103252103	KCMATMNRYMJEQL-GFCCVEGCSA-N	321.377	0.121	30	1	DCEF	
O=C1C=C(OCC(=O)[C@H]2COC[C@H](O)C2)C(=O)c2ccccc21	2356341328	LRCACFVPQQFWKE-GHMZBOCLSA-N	316.309	0.933	30	1	DCEF	
C=C1c2c(ncn(C[C@@H](O)CN3CCOCC3)c2=O)OC1(C)C	103252105	KCMATMNRYMJEQL-LBPRGKRZSA-N	321.377	0.121	30	1	DCEF	
O=C(O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)O)c1	5974011	CHOSQOFQIWKJAT-OZDSWYPASA-N	306.226	0.792	30	1	DCEF	
N#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)s2)no[n+]1[O-]	36380032	AYEALWWNPXUMGF-UHFFFAOYSA-N	302.231	0.068	30	1	DCEF	
N#Cc1nc2nc(CNC(=O)c3cscn3)[nH]c2nc1C#N	587028084	KVHFLPWPMLDKHL-UHFFFAOYSA-N	310.302	0.483	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H]([C@H](O)[C@@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356400598	DCPZHDYUXBYXIR-VMUISCQSSA-N	322.357	0.868	30	1	DCEF	
N#C[C@@H]1CO[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21	49032216	UYHKYNYMAXFBQT-AGIUHOORSA-N	301.302	0.762	30	1	DCEF	
C=CCSC1=CC(=O)C(NCCN2CCNC2=O)=CC1=O	1857647388	OKCHRPAFPNMQJC-UHFFFAOYSA-N	307.375	0.440	30	1	DCEF	
N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)c1	2356287973	SWOLSGPHXLIAPL-YLFCFFPRSA-N	323.352	0.961	30	1	DCEF	
CN(O)C(=O)CS(=O)(=O)[C@H](c1ccccc1)P(=O)(O)O	1857553071	RLGGVWUVXOODIC-SNVBAGLBSA-N	323.263	0.125	30	1	DCEF	
O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=CC(=O)[C@H]1N2Cc1ccccc1	263606844	RIJSDQUHLSYCDR-RUZUBIRVSA-N	301.298	0.780	30	1	DCEF	
CCOCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1	27994327	QLKVLFYZCIPGHG-MXWKQRLJSA-N	305.396	0.660	30	1	DCEF	
CC1=C2CC[C@H](/C=N/N=C(N)N)[C@@]2(C)CC/C1=N\N=C(N)N	43599258	YVOPDEINOANKQD-ITZVSPLNSA-N	304.402	0.402	30	1	DCEF	
CCn1c(O)c(/C=N\CCN2CCOCC2)c(O)nc1=S	1779595634	OKBUYJFSPXREER-ZROIWOOFSA-N	312.395	0.795	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](O)[C@@H](C)OC3=O	2356473445	GCBHOICQSSPFDL-IOHHNLJHSA-N	320.253	0.599	30	1	DCEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	2356385165	UKWAKMBADJDBON-FHVJEIPNSA-N	322.357	0.868	30	1	DCEF	
CC(=O)O[C@@H]1C=C[C@@H]2O[C@]2(COC(=O)c2ccccc2)[C@H]1O	2356439581	WDSLWIVFXAGWAV-HOSILWTGSA-N	304.298	0.843	30	1	DCEF	
N#Cc1cc(Br)c2[nH]c([C@@H](O)[C@H](O)CO)nc2c1	586894322	ZZCHQWBOHXHQOL-SCZZXKLOSA-N	312.123	0.584	30	1	DCEF	
O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnccc21	100897916	AFMRFYZZEFEZQK-UHFFFAOYSA-N	321.764	0.833	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1Cc2ccccc2C1	40429368	VWKRRCNHGXGMJQ-GJZGRUSLSA-N	312.373	0.761	30	1	DCEF	
N=CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]21	261107439	HQPRPQJLFQTVKF-LYYZXLFJSA-N	316.357	0.895	30	1	DCEF	
COc1cc2c3c(c1)O[C@@]1(COC(C(=O)O)=CC1=O)[C@@H](C2)C3=O	587455877	QVNMSMGPKQJWJD-FVMDXXJSSA-N	316.265	0.749	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC1	98084285	MONAHUOUARCHLM-HQYJOKADSA-N	316.394	0.185	30	1	DCEF	
CCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO	59206690	HHAVGBXLGVYXFF-CQSZACIVSA-N	316.442	0.959	30	1	DCEF	in-vitro,metabolite
Cc1c(C#Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O	6520573	ILALPBPUIYQOBN-UHFFFAOYSA-N	300.314	0.211	30	1	DCEF	
O=C1C[C@@H]2C3=C(O[C@H](c4ccccc4)CC3=O)[C@H](O)[C@H](O)[C@@H]2O1	2356571138	KAOUCQHQSAFJNU-CVGMDAAVSA-N	316.309	0.638	30	1	DCEF	
CN1CCC2(CC1)NC(=O)c1cc(/C=C/C(=O)NO)ccc1O2	96928391	BOKDUSMPXBROMQ-HWKANZROSA-N	317.345	0.749	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@H](O)C[C@@](C)(O)C1	2356498615	DGBJOTSGQUQQJO-BCTVWOGZSA-N	320.297	0.688	30	1	DCEF	
Cc1nc(N)[nH]c(=O)c1N1CCN(c2ccc(C#N)cc2)CC1	29558904	HIDYGXLSXJOVNS-UHFFFAOYSA-N	310.361	0.859	30	1	DCEF	
Cc1nn(C[C@@H]2N[C@H]3CCCC[C@H]3NC2=O)c(=O)c(C#N)c1C	618015190	YCIOJMICCKAFBA-MJBXVCDLSA-N	315.377	0.131	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H]([C@@H](O)[C@@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356400595	DCPZHDYUXBYXIR-AAOMZOGWSA-N	322.357	0.868	30	1	DCEF	
O=C(O)CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	2356827569	GXUKKEFUHPCXET-UHFFFAOYSA-N	312.194	0.830	30	1	DCEF	
CC[C@@H]1OC(=O)C2=C1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@@]2(C)[C@@H]13	2356398226	WRLIWQZBEFNULP-LXPNTIQLSA-N	320.341	0.718	30	1	DCEF	
C[C@]12C[C@@H](O)C[C@@]3(C)C(=O)O[C@H]([C@H]13)[C@H]1O[C@]13COC(=O)C=C23	2356723447	JOSOPKAOCNWFFZ-WEBWBAFHSA-N	306.314	0.330	30	1	DCEF	
C=C1C(=O)O[C@H]2C=C(C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	73129581	WCZBMGWSWYHCAA-PDNFSXIVSA-N	322.357	0.724	30	1	DCEF	in-vitro
CC(C)C[C@H](NC(=O)OCc1ccc[n+](C)c1)C(=O)NCC#N	82061521	WHECFQIRKBSWKR-AWEZNQCLSA-O	319.385	0.792	30	1	DCEF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O	50027345	SMDQRGAERNMJJF-PWSUYJOCSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
C[C@H](NC(=O)CC#N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	27418574	POVWJNYXUGURIN-JQWIXIFHSA-N	303.318	0.217	30	1	DCEF	
C=CCn1c(=O)c(C)cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	29340586	JTSRTJFOYKHHBB-AXFHLTTASA-N	307.310	0.463	30	1	DCEF	
C/C(=N\S(C)(=O)=O)N/C(=N\c1ccccc1)N1CCOCC1	29345582	ARVXFWMKVZTJKO-UHFFFAOYSA-N	324.406	0.974	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257416762	FLXYFXDZJHWWGW-IATJYDTKSA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
COc1ccc([C@@H](OCC(=O)N(C)O)P(=O)(O)O)cc1	299835794	LUULKKFHGAQKEF-NSHDSACASA-N	305.223	0.736	30	1	DCEF	
C=CC[C@](C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCC	71316544	KFXNTCFCQVXRIH-GOEBONIOSA-N	314.426	0.735	30	1	DCEF	
CCN(C(C)=O)/C(=N\[N+](=O)[O-])N(C[C@H]1CCOC1)C(C)=O	98083804	AUAVTZQBFCMOHM-GXZRWPEMSA-N	300.315	0.288	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	14693011	YIFMFXZUYBFVFL-MXGYFAKKSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
O=C(C1=CC=C(O)[C@]2(O)OC[C@H](CO)N=C12)c1ccccc1	27559493	NPIQXEZUPPJKDD-ZBEGNZNMSA-N	301.298	0.772	30	1	DCEF	
O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1N=Cc1ccc2c(c1)OCO2	254013508	SQWBCPZOMLACLW-OXHZDVMGSA-N	312.281	0.688	30	3	DCEF	
C[C@]12C[C@@H](O)C[C@@]3(C)C(=O)O[C@@H]([C@@H]13)[C@H]1O[C@]13COC(=O)C=C23	2356723446	JOSOPKAOCNWFFZ-MBYMLMHRSA-N	306.314	0.330	30	1	DCEF	
C[C@H](CCC(=O)C=CC(=O)O)OC(=O)C=C[C@H](O)[C@@H](C)O	2356324937	LONPBBGVPRWHEF-FOGDFJRCSA-N	300.307	0.206	30	1	DCEF	
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4O[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@@]341	27760514	YKKBRPZURSPTDO-DCXZXPTFSA-N	315.369	0.712	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86034233	YUTAFQVKXLDYFG-GEONZQJFSA-N	314.378	0.106	30	1	DCEF	in-man
CC(=O)O[C@H]1[C@H]2O[C@H]2C2=C[C@@]3(O)OC[C@@]4(C)O[C@@]34C[C@]2(C)[C@H]1C	238750393	GNZBYFOSVVLSLN-SQSGSWDZSA-N	322.357	0.918	30	1	DCEF	
COC1=CC(=O)[C@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@@]12C	2356390164	SIUXYUWNLUKHJD-CWRNSKLLSA-N	320.297	0.239	30	1	DCEF	
C=CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	28569704	HKXQEGKFWQUNKT-ARILJUKYSA-N	304.383	0.330	30	1	DCEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@](O)(CO)C[C@H]3O	2356496678	XVCPEZQLCJCIEA-RMYXOGGASA-N	324.373	0.050	30	1	DCEF	
O=C1C(SCCO)=C(SCCO)C(=O)c2ncncc21	73218997	YAEUPWCJQXDGRG-UHFFFAOYSA-N	312.372	0.518	30	1	DCEF	
O=C(/C=C1\NC(=O)c2ccccc21)NCCCCCC(=O)NO	1857550562	RUMBZHMQOHZVCH-RAXLEYEMSA-N	317.345	0.953	30	1	DCEF	
CONC(=S)N/N=C1\C(=O)N(CN(C)C)c2ccc(C)cc21	66101577	SDKJMYCXGVCJLQ-QINSGFPZSA-N	321.406	0.590	30	1	DCEF	
COC1=C[C@]2(C=CC1=O)CCNC1=C2C(=O)c2nc[nH]c2C1=O	102985325	SYVWOOARJYWYNK-INIZCTEOSA-N	311.297	0.692	30	1	DCEF	
N=CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	261107441	HQPRPQJLFQTVKF-XMEMRUQMSA-N	316.357	0.895	30	1	DCEF	
C[C@@H]1C[C@H](O)[C@H]2CC[C@@H]3CC(=O)C=C4NC(=O)[C@](C)(C1=O)[C@]43O2	2356323605	DMESAMBFWVWMAL-JIACQUBFSA-N	319.357	0.483	30	1	DCEF	
Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/NC2=NCCN2)cc1	26821380	MZKXAAYGFMTPDX-UHFFFAOYSA-O	309.397	0.903	30	1	DCEF	
COc1ccc([C@H](OCC(=O)N(C)O)P(=O)(O)O)cc1	219081606	LUULKKFHGAQKEF-LLVKDONJSA-N	305.223	0.736	30	1	DCEF	in-vitro
N#Cc1nc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2nc1C#N	587272983	GHKXDMBZLXRRKE-UHFFFAOYSA-N	323.276	0.834	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@](C)([C@@H]1O)[C@]21CO1	5573287	NFFRTZSZVQIMDJ-FAMDUTLLSA-N	324.373	0.554	30	1	DCEF	in-man
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@@H]3CC[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	2356755946	FNMWVZKUNFMUDV-YXJUNQHRSA-N	322.357	0.725	30	1	DCEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cnnc(O)c3[nH]2)C1=O	587039443	RTIXTPXIHSDKPV-ZETCQYMHSA-N	305.319	0.851	30	1	DCEF	
COc1ccc(S(=O)(=O)N[C@H](C(=O)NO)C(C)C)cc1	5492693	SUEBJDNLBVTIQP-NSHDSACASA-N	302.352	0.504	30	1	DCEF	
Cn1nc(N)nc1N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	3783420	WTZIBSZAGAJTPC-NEPJUHHUSA-N	314.349	0.954	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2OC(C)=O	238762619	VIWLMLFCULMYHH-JHLBILNRSA-N	320.341	0.788	30	1	DCEF	
N#CCCN(Cc1ccccc1)C[C@H]1OC(CO)=CC(=O)C1=O	957676395	MYTCTHSOMKKRGO-MRXNPFEDSA-N	314.341	0.815	30	1	DCEF	
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@H]2C(C)C	13555817	SEYBCQCNILYQAU-NSHDSACASA-N	309.391	0.936	30	1	DCEF	
COC(=O)C[C@H](O)CC1=C(O)C(=O)c2c(O)cccc2C1=O	2356634983	RBZWRPHGDHPVFR-SSDOTTSWSA-N	306.270	0.897	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](OC(C)=O)[C@]1(O)CCC(=O)[C@]21C	2356383793	YWPLPXUKTKBCMU-OKKJVPACSA-N	308.330	0.910	30	1	DCEF	
N/C(=N\O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	66166101	CUHOFHGNYKQZOY-UHFFFAOYSA-P	301.350	0.255	30	1	DCEF	
O=C(O)[C@H]1[C@@H]2C=CC(=O)[C@@H]([C@@H]1C(=O)O)N2Cc1ccccc1	195503936	RIJSDQUHLSYCDR-DEQVHRJGSA-N	301.298	0.780	30	1	DCEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc3c(Cl)ccnc32)[C@@H]1O	1857648832	DMLMAJXQDPTZCN-ZMJPVWNMSA-N	308.721	0.305	30	1	DCEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C(F)(F)F	3929324	URBDIHSNGQFELA-UHFFFAOYSA-N	309.269	0.523	30	1	DCEF	
C/N=C(/NNS(=O)(=O)c1ccc(OC)cc1)c1ccccn1	40860794	YOIMCRHTPXQTBP-UHFFFAOYSA-N	320.374	0.950	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(C)=O)C1=O	5501306	BKCMRHQLNZNMFR-SECBINFHSA-N	317.301	0.680	30	1	DCEF	
C=C1[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@@H]1OC(C)=O	39176291	DAUILYLMDJDJNB-WYVHVMBXSA-N	320.341	0.500	30	1	DCEF	biogenic,in-vitro
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/OC2=O	169318083	SZWCHALSJFQOLL-GZOREIHESA-N	320.297	0.779	30	1	DCEF	
C[C@]12C(=O)O[C@H]3C=C4COC(=O)C=C4[C@](C)([C@H]31)[C@@H](O)[C@H]1O[C@H]12	2356441266	MJENRSWOSGZXHW-WLGOJDQGSA-N	304.298	0.106	30	1	DCEF	
N#Cc1nc(Cl)cc2nc([C@@H](N)CP(=O)(O)O)[nH]c12	586923033	PRSYBTYLRZUITC-BYPYZUCNSA-N	301.630	0.660	30	1	DCEF	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1O	14946073	INNHLNZQOUXHQB-LLVKDONJSA-N	302.352	0.509	30	1	DCEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@@H]2O)c1	2356286884	AWBDLTFKHNESNR-OWCLPIDISA-N	315.373	0.302	30	1	DCEF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H]1S)C(N)=O	13798388	JFWDWFXCGCCNKI-NAKRPEOUSA-N	313.423	0.066	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@@H]4O[C@@H]4[C@]3(C)[C@H](OC(C)=O)[C@H]12	257551169	UBKAHVHWYYAPTL-LIIQEKSSSA-N	322.357	0.820	30	1	DCEF	
C[C@@]12CC[C@@H]([C@@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@](O)(CO2)C1=O	2356740525	OPYPWMGWBUCOSQ-WJLWKWKESA-N	324.373	0.292	30	1	DCEF	
C[C@@H]1NC(=O)C(=C(O)[C@@H]2[C@H](C)C=C[C@@H]3CC(=O)[C@H](O)C[C@H]32)C1=O	2356800629	QESOYLZLBJPMRG-UQZUJLCCSA-N	319.357	0.664	30	1	DCEF	
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NO)cc1	13801714	WFVYENBQHIIIQE-GFCCVEGCSA-N	314.363	0.744	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO)CC(=O)C(C)=C[C@@H]3O[C@H]1[C@@]21CO1	2356701076	SZLJBLLFBMSKCE-DZTUFKMZSA-N	322.357	0.762	30	1	DCEF	
C[C@@H]1O[C@H](CC(=O)O)[C@@H](O)C2=C1C(=O)c1c(O)cccc1C2=O	2356703175	PZJYPLSCPDKCRN-SPVPWDMASA-N	318.281	0.691	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]12	2356393255	DUMKUKZNNKJULU-CTMWFGIQSA-N	322.357	0.868	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499489	FLXYFXDZJHWWGW-YUDUXTHKSA-N	316.394	0.494	30	1	DCEF	
COc1ccc2c(c1)NCCN([C@H](C)C(=O)NO)S2(=O)=O	13518112	WBMFTZHBDMFDSO-MRVPVSSYSA-N	315.351	0.005	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356562489	YUTAFQVKXLDYFG-XBORSJSESA-N	314.378	0.106	30	1	DCEF	
Cc1nn(C[C@@H]2N[C@@H]3CCCC[C@H]3NC2=O)c(=O)c(C#N)c1C	618015189	YCIOJMICCKAFBA-MCIONIFRSA-N	315.377	0.131	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(NCC(F)(F)F)nc1N	40394656	WUHCQMHUPJIDNM-UHFFFAOYSA-N	311.655	0.100	30	1	DCEF	
Cc1ccc(C#Cc2nc(C(N)=O)nn2COCCO)cc1	40976437	CUYKIRCMPZWJBE-UHFFFAOYSA-N	300.318	0.052	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1	103288683	YUTAFQVKXLDYFG-OWDFPOFWSA-N	314.378	0.106	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)[C@H](O)C[C@](C)(OC(C)=O)[C@@H]3C[C@H]12	2356496619	LYXJKCKFLUJLMJ-MRQCKNOPSA-N	324.373	0.948	30	1	DCEF	
O=C(NO)c1ncc(CNCc2ccc(F)cc2)c(CO)c1O	218282828	XUDTZEBBUMAPEK-UHFFFAOYSA-N	321.308	0.827	30	1	DCEF	
O=C(CCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO	1772601129	JESXNOGDZPAXPI-ZDUSSCGKSA-N	321.377	0.867	30	1	DCEF	
C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)[C@@H](C)C(=O)O	29317504	NCRRVZWKRMMUSN-NTZNESFSSA-N	322.361	0.966	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@H]1O	14502908	QSGQMXJNFWYWMM-QARITNPTSA-N	321.329	0.530	30	1	DCEF	endogenous,in-man
NS(=O)(=O)c1ccc(C(=O)NCCCCNCS)cc1	3871035	XLYYIFIRODREFK-UHFFFAOYSA-N	317.436	0.321	30	1	DCEF	in-vivo
C[C@@H]1CC(=O)O[C@@H]1[C@@]1(CO)O[C@]12Oc1cccc(O)c1C2=O	2356780787	GMXVFWXVGODVLD-WRZVQSCYSA-N	306.270	0.377	30	1	DCEF	
CCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1	169344603	OWLAZWHYYDAESR-KKUMJFAQSA-N	312.414	0.852	30	1	DCEF	
C#CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F	2356295976	ZFCDVCGVAXFNMW-HUUCEWRRSA-N	317.364	0.827	30	1	DCEF	
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NO)cc1	34041315	FNRFZJFDQHKMHF-JTQLQIEISA-N	312.347	0.261	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)[C@@H]3CC[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	2356755945	FNMWVZKUNFMUDV-XFQLPGMZSA-N	322.357	0.725	30	1	DCEF	
N[C@@H](CS)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O	98208975	YINRVYIMXSNUJH-QIMWGGGBSA-N	321.358	0.316	30	1	DCEF	in-vitro
N[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	50027504	SYELGNBERZZXAG-PWSUYJOCSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
CO[C@@H]1CC(=O)C([C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)CC(C)=O)=C1C	2356287464	JSYNGAUVSINTIH-CFEZUGBKSA-N	310.346	0.808	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](C=O)[C@@]1(C)C(=O)C[C@@H](OC)[C@H]1[C@@H](C)[C@H]2O	2356380187	UWFZZWKKSVZEOY-NSCOJIPGSA-N	322.357	0.520	30	1	DCEF	
O=C1C(O)=C(O)O/C1=C\Cn1cc(C(F)(F)F)c(=O)[nH]c1=O	101500240	ZEPQRVLRMJIFGP-KTAJNNJTSA-N	320.179	0.324	30	1	DCEF	
C[C@H](O)[C@H](O)C=CC(=O)O[C@H](C)CCC(=O)C=CC(=O)O	2356324940	LONPBBGVPRWHEF-JFGNBEQYSA-N	300.307	0.206	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](O)[C@@H](O)[C@H]12	2356523281	LZEXZCOZZNJRBO-MQYQWHSLSA-N	308.330	0.646	30	1	DCEF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC[C@H]1S)C(N)=O	13798393	JFWDWFXCGCCNKI-XWLWVQCSSA-N	313.423	0.066	30	1	DCEF	
O=C1C=C(OCC(=O)[C@H]2COC[C@@H](O)C2)C(=O)c2ccccc21	2356341329	LRCACFVPQQFWKE-MNOVXSKESA-N	316.309	0.933	30	1	DCEF	
O=C1C=C(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)OCC1=O	957743259	NUXDPHDFUBOFOD-RYUDHWBXSA-N	314.341	0.320	30	1	DCEF	
Cn1cc(C(=O)NCCN2CCOCC2)c2c1C(=O)C=CC2=O	26167606	KJIFSVHBKNVLBR-UHFFFAOYSA-N	317.345	0.022	30	1	DCEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(O)nc(O)nc3[nH]2)C1=O	587039390	RLRHARKQGAGVKB-YFKPBYRVSA-N	321.318	0.557	30	1	DCEF	
CC(=O)O[C@@H]1C(=O)C=C[C@H](C)[C@]12C(=O)O[C@@H](C)[C@H]2OC(C)=O	2356490415	HRMPUWIQJNIGTA-WTCNTYPVSA-N	310.302	0.557	30	1	DCEF	
CN1CC[C@@]23[C@H]4C=C[C@H](O)[C@@H]2O[C@@H]2C(O)=CC=C(C(=O)[C@H]41)[C@H]23	1857618221	WUUJGKKQNRTQQU-GLRDENOXSA-N	301.342	0.572	30	1	DCEF	
NC(N)=NCCC[C@@H](N)C(=O)NC(Cc1ccccc1)=C(O)O	100385960	GMJGNVBUEAIXLC-LLVKDONJSA-N	321.381	0.011	30	1	DCEF	endogenous,in-vitro
O=C1C=CC=C/C1=C\NNC(=S)NN/C=C1\C=CC=CC1=O	100613386	QKNAQAWPOWQNIJ-WGDLNXRISA-N	314.370	0.618	30	3	DCEF	
O=C(N/C=N/O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	26296500	NEEMLKNUOSOEQY-UHFFFAOYSA-N	306.669	0.317	30	1	DCEF	
C#Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O	5828079	OCTVIWVWIYPAOQ-UHFFFAOYSA-N	318.354	0.636	30	1	DCEF	
COc1ccc(S(=O)(=O)N/N=C/c2ccnc[n+]2[O-])cc1	169322026	NCPGNJHNINKAJK-RIYZIHGNSA-N	308.319	0.036	30	1	DCEF	
N#C[C@H]1CC=NN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	28377875	WCIJKBADKWHCFY-HAGFODQVSA-N	302.378	0.770	30	1	DCEF	
COc1ccc2c(c1)/C(=C\NN/C(N)=N/CCCCO)C=N2	87722945	LQNDKZGKHVTHNP-KHPPLWFESA-N	303.366	0.933	30	1	DCEF	
C[C@]12CC[C@H](O)[C@]3(C)C(=O)O[C@H]([C@@H]4O[C@]45COC(=O)C=C51)[C@H]23	2356723337	FPHTXVPKBSQQAM-LQVHLHDMSA-N	306.314	0.330	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C(CC(C)=O)=C(C(=O)O)C2=O	15248818	AEBWBXWPPHOYLH-UHFFFAOYSA-N	320.253	0.846	30	1	DCEF	biogenic
CC[C@@H](COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	100839902	COXNFJQDRHFTMC-JTQLQIEISA-N	319.361	0.419	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C=C[C@](C)(O)[C@H]21	2356473083	RWFXDGCFFQYKOB-DRJNPKCXSA-N	322.357	0.724	30	1	DCEF	
CC(=O)N[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	5542591	HQANBBWXDQEIPR-SECBINFHSA-N	300.318	0.433	30	1	DCEF	
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@@]341	27857997	CZFLZQNGKYPMPO-VCQRHZAVSA-N	313.353	0.921	30	1	DCEF	
O=[N+]([O-])c1ccc(C[S@@+]2C[C@@H](O)[C@@H]([C@H](O)CO)C2)cc1	473085934	ZAXYXYHIFGRXMV-GKYBTWCOSA-N	300.356	0.057	30	1	DCEF	
Cc1nn(C[C@@H]2N[C@@H]3CCCC[C@@H]3NC2=O)c(=O)c(C#N)c1C	618015191	YCIOJMICCKAFBA-RDBSUJKOSA-N	315.377	0.131	30	1	DCEF	
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@@H]1C(=O)C=CC(=O)[C@@H]13	64491817	HIGHIWUTLZSDIB-IJNPPISZSA-N	301.342	0.917	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238754792	ROZRLLOAWQAIAR-VJZJJMADSA-N	324.373	0.804	30	1	DCEF	
OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/Cc3ccc(F)cc3)N12	1772611456	YOBIIKLTUHTNBX-COUVGOCNSA-N	312.366	0.195	30	1	DCEF	
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@H]1C(=O)C=CC(=O)[C@@H]13	64491816	HIGHIWUTLZSDIB-HNKZQRQQSA-N	301.342	0.917	30	1	DCEF	
CN(C)S(=O)(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O	101220717	KYYDNLFWRVRYKT-NSHDSACASA-N	312.347	0.342	30	1	DCEF	
CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H]3O[C@@H]32)C1	102846659	OZOMYOORCOATGC-YWVKMMECSA-N	316.107	0.694	30	1	DCEF	
C#CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	1911574031	HSFAPTNYTKTOCV-VUVWGQCBSA-N	306.314	0.197	30	1	DCEF	
C=C(CO)[C@@H]1CC[C@H]2C(=O)c3cc(O)ccc3O[C@]2(O)C1=O	2356614088	HLIPHTRQCSGMCK-PKWAYOAASA-N	304.298	0.800	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(C)=O)C1=N	40504665	ZVUQVTATUIFMAN-SECBINFHSA-N	316.317	0.865	30	1	DCEF	
CC(=O)N(C)CC#CCN1CCN(OC(=O)C(C)(C)C)CC1	40639804	DDPMZBPTOSJJPB-UHFFFAOYSA-N	309.410	0.590	30	1	DCEF	
C=CC(C)(C)[C@H](C=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238757409	XHAYFIUIJVKIEL-DXUDUQDWSA-N	316.394	0.350	30	1	DCEF	
C[C@@H]1NC(=O)C(=C(O)[C@@H]2[C@H](C)C=C[C@@H]3CC(=O)[C@@H](O)C[C@H]32)C1=O	2356800628	QESOYLZLBJPMRG-MKODESBFSA-N	319.357	0.664	30	1	DCEF	
C=CCOc1ccccc1C(=O)NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O	73168792	WGOMNIWBXRYSTG-ZNMIVQPWSA-N	301.298	0.576	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(C)O[C@H]4[C@@H](O)[C@@]3(Cl)[C@](C)(O)CC[C@H]12	238732504	COKJUIGSSAZQSU-RBBPTZIOSA-N	314.765	0.755	30	1	DCEF	
COC1=C[C@@H]2[C@H]([C@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	253714033	YDSWKUKAKUOCTE-DEHOFULXSA-N	304.298	0.024	30	1	DCEF	
O=C1C=C(CCc2ccccc2)O[C@@H]2[C@@H]1[C@@H]1O[C@@H]1[C@H](O)[C@H]2O	1857561510	FBAKSLNERBOSEY-FFWIBEFTSA-N	302.326	0.590	30	1	DCEF	
COC1(OC)CN/C(=N\C#N)N(Cc2ccc(Cl)nc2)C1	103285219	XRNDEZMDLGBEKA-UHFFFAOYSA-N	309.757	0.966	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)CO2	253637579	JEPCLIUXNHCZQU-UWLPGLTFSA-N	315.369	0.945	30	1	DCEF	
O=C(CC[C@@H](NC(=O)c1ccccc1)P(=O)(O)O)NO	299834560	JWKYEZZMCLSLEF-JTQLQIEISA-N	302.223	0.206	30	1	DCEF	
C[N@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	888075837	GSYQNAMOFFWAPF-NERFSQAPSA-N	319.357	0.931	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	95914269	YUTAFQVKXLDYFG-RCZWDNKTSA-N	314.378	0.106	30	1	DCEF	biogenic,in-vitro
O=C1C=CC(=CNNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C1	13122436	IRAZFZTWRUYHQU-UHFFFAOYSA-N	321.314	0.957	30	3	DCEF	
C=CCn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	6521435	JTSRTJFOYKHHBB-HBNTYKKESA-N	307.310	0.463	30	1	DCEF	
CC(C)C[C@H](NC(=O)c1ccc(N(C)C)nc1)C(=O)NCC#N	82061236	RUNWNXNYIQCQRV-ZDUSSCGKSA-N	317.393	0.932	30	1	DCEF	
Cc1cc(N2CCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763107	XUSXZQPIDCDCCI-UHFFFAOYSA-N	324.406	0.412	30	1	DCEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1C/C=C(/C)CO	38927355	DHZSMWTYZOKPSK-JBOYYWAHSA-N	312.362	0.351	30	1	DCEF	
CCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@@H]1[C@@H]23	53006679	HQMMGYVTAHOFHE-ZXCZTKLOSA-N	322.336	0.769	30	1	DCEF	
O=C(Nc1ccc(F)cc1)c1cnc(C(=O)NO)c(O)c1CO	653801640	STKAXCPSRRPHPQ-UHFFFAOYSA-N	321.264	0.790	30	1	DCEF	
CO[C@@H]1CC(=O)C=C[C@@]1(O)c1cc(=O)c2c(O)cc(O)cc2o1	14680726	QCUVZXMNVYCAAJ-CJNGLKHVSA-N	318.281	0.936	30	1	DCEF	biogenic
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4O[C@@H]4[C@H]4[C@@H](C2)N(C)CC[C@]314	27760506	YKKBRPZURSPTDO-QAGMXBRFSA-N	315.369	0.712	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccncc2)nc1N	40880882	IXLFEBSIOZGIOX-UHFFFAOYSA-N	306.717	0.264	30	1	DCEF	
CC(C)C[C@H](NC(=O)NCc1ccccn1)C(=O)NCC#N	82061367	AIOLVGYUBRXLPY-ZDUSSCGKSA-N	303.366	0.935	30	1	DCEF	
CN(C)c1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1	27712355	VNQWUKXXCCAMNE-RVDMUPIBSA-N	320.374	0.698	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@H]1O	14502917	QSGQMXJNFWYWMM-DGRRYNSKSA-N	321.329	0.530	30	1	DCEF	endogenous,in-man
C=C1C2=C(C(=O)C(C)=C(OC)C2=O)N2C[C@H]3[C@H]([N@]3C)[C@]12OC	1857562144	CBMFIOOVRYZOBT-WQRQJADYSA-N	302.330	0.223	30	1	DCEF	
CCN(/C=N\c1ccn([C@@H]2C[C@@H](F)[C@H](CO)O2)c(=O)n1)CC	53151322	JQCCSHJASHDZNE-CXSSCSTMSA-N	312.345	0.863	30	1	DCEF	
CC1=CC(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]1[C@@H]3N1C	205738168	XNYBVGVDABNCKY-GWAWSDLMSA-N	301.302	0.777	30	1	DCEF	
COC1=C(C)C(=O)c2ccnc(CNC(=O)C(C)=O)c2C1=O	14594277	IYYSRVPPIJVVJO-UHFFFAOYSA-N	302.286	0.586	30	1	DCEF	biogenic
CN(CCCn1ccnc1/C=N/O)S(=O)(=O)C(F)(F)F	28770150	RBZKCLXKNGOYHG-VGOFMYFVSA-N	314.289	0.863	30	1	DCEF	
CC1=C(N2CC2)C(=O)C(C[C@H](C)OC(N)=O)=C(N2CC2)C1=O	101507923	VSWOBTLFCZYZMY-QMMMGPOBSA-N	305.334	0.171	30	1	DCEF	
O=C(C1=CC=C(O)[C@@]2(O)OC[C@@H](CO)N=C12)c1ccccc1	27559495	NPIQXEZUPPJKDD-BDJLRTHQSA-N	301.298	0.772	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](O)[C@H](C)OC3=O	2356473442	GCBHOICQSSPFDL-AQPAIEDISA-N	320.253	0.599	30	1	DCEF	
C[S+](C)CCC(=O)Nc1ccc(OC[C@@H](O)CO)cc1	26993975	AUFGXIWRQRTZQQ-LBPRGKRZSA-O	300.400	0.625	30	1	DCEF	
CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(F)ccc2[n+]1[O-]	101338328	YTMGLOXVZQPZEV-UHFFFAOYSA-N	319.340	0.871	30	1	DCEF	
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	2356654141	OSZSQEMQQWSUGG-XBJFKYAHSA-N	324.373	0.829	30	1	DCEF	
C=C1[C@H]2[C@@H]3OC(=O)C(COC(C)=O)=C3CC[C@@]2(C)[C@@H](O)C[C@H]1O	2356398337	QHKKFIXQHCDDJC-HNLJFRNMSA-N	322.357	0.870	30	1	DCEF	
CN1c2ccccc2[C@]23CCN4C=C(C(=O)CO)[C@@H](C[C@H]42)C(=O)[C@@H]13	2356457173	GLYUTSVDZHNRIP-HZUDEDTLSA-N	324.380	0.865	30	1	DCEF	
C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c(O)n1CC=O	37857303	KWFLPENCHOQQNX-RNCFNFMXSA-N	305.334	0.465	30	1	DCEF	in-vitro
O=C1N[C@@H](C(=O)NCCCO)CCCCCC[C@H]1CS	27299374	BBWAYRDANDBODQ-NWDGAFQWSA-N	302.440	0.870	30	1	DCEF	
CN1C(=O)C(=NN=C(S)N2CCOCC2)c2ccccc21	253677943	IJUHMHHYLXPELA-UHFFFAOYSA-N	304.375	0.985	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@]34O[C@H]4[C@@H]12	2356586434	ZYYHSYGMMLFTOT-FIXOETDLSA-N	322.357	0.964	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86034239	YUTAFQVKXLDYFG-KPRKPIBOSA-N	314.378	0.106	30	1	DCEF	in-man
O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cc[nH]n3)o2)C1	1857621139	UNPYMKKOBLTFFO-BNDNKLTHSA-N	303.322	0.656	30	1	DCEF	
CC(F)(F)Oc1ccc(C(=O)N[C@@H](CO)C(=O)NO)cc1	26838826	MEAQKHLVXGIGHL-VIFPVBQESA-N	304.249	0.274	30	1	DCEF	
N#CCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]	653706340	PPQSFZRSLJJGIO-UHFFFAOYSA-N	305.342	0.323	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=C1C[C@H](O)[C@](C)(O)[C@@H]12	2356393258	DUMKUKZNNKJULU-TXYIGXEZSA-N	322.357	0.868	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	39027293	KPBBBVPEDCAESM-USYRYXCBSA-N	322.357	0.724	30	1	DCEF	
CCCCCC[C@](C)(O)C(=O)[C@]12O[C@H]1[C@@](O)(C(C)C)NC2=O	2356327500	BYUPZWWVBGDJCD-OEAJRASXSA-N	313.394	0.889	30	1	DCEF	
CN1C(=O)C2=CC(=O)C(C)(C)O[C@@]2(O)c2ccc3c(c21)OCO3	2356784844	QKCLNULBUXINJN-INIZCTEOSA-N	317.297	0.841	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	5439034	IRXDUBNENLKYTC-FAMDUTLLSA-N	324.373	0.554	30	1	DCEF	in-man
Cc1c(CO)c2c(n1C)C(=O)C=C(N1CCN(C)CC1)C2=O	13556156	NRZIKYCBQXTZIU-UHFFFAOYSA-N	303.362	0.336	30	1	DCEF	
CC1=C(N2C[C@@H]2C)C(=O)C(CCOC(N)=O)=C(N2C[C@@H]2C)C1=O	100977566	IABQUQVYSFPPLT-ZQMYNYCQSA-N	319.361	0.560	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@@]1(C)C[C@@H](OC(C)=O)C=C1[C@@H](C)[C@H]2O	82052135	ZVVSQMWOBFDRCJ-JRWXGKCPSA-N	322.357	0.724	30	1	DCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]2N[C@H]32)C1=O	101513097	VCDAVHJWFBAJMB-APPZFPTMSA-N	317.301	0.409	30	1	DCEF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H]4O[C@H]4[C@@H]4CCN1[C@H]24)OCO3	6499876	YYZCFSHBOPGFQJ-HJMCOOITSA-N	301.298	0.485	30	1	DCEF	
[N-]=[N+]=Nc1c(Br)c(O)nc(=O)n1COCCO	17196216	YCQGAPFASIURKM-UHFFFAOYSA-N	306.076	0.620	30	1	DCEF	
C/N=C(/NC(N)=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	25964792	RPBAVDJWWGGNKS-NEPJUHHUSA-N	317.349	0.375	30	1	DCEF	
N#Cc1ccc(CN2C[C@H](N)[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1	28955088	QONRPPGXQQPLCT-BBWFWOEESA-N	323.400	0.832	30	1	DCEF	
CS(=O)(=O)OCCCCOc1ccc(CNC(=N)N)cc1	169351273	WKRFGCNWUFZBLO-UHFFFAOYSA-N	315.395	0.805	30	1	DCEF	
CC1=C2OC(=C3C(=C1)C(=O)C[C@@H]3O)C=CC1=C2[C@H](O)[C@H](O)C=C1	2356637530	VPDFVEQQVCSZJG-BTJLNZGRSA-N	312.321	0.963	30	1	DCEF	
N=CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12	100664650	HQPRPQJLFQTVKF-LVYPSTDBSA-N	316.357	0.895	30	1	DCEF	
C=C(C)[C@H]1CC[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	238751431	MONAHUOUARCHLM-RMPHEQRESA-N	316.394	0.185	30	1	DCEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@](O)(CO)C[C@H]3O	2356496677	XVCPEZQLCJCIEA-MZVFTLTCSA-N	324.373	0.050	30	1	DCEF	
O=C1C=C/C(=C/C=C2/NC(=O)C([N+](=O)[O-])=C(O)N2)C=C1Cl	103726544	DUDFQWIWWPVZGI-FRIDFBSKSA-N	309.665	0.739	30	3	DCEF	
O=C(N[C@@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1	96910101	GFKJCYLGQALKSG-INIZCTEOSA-N	324.336	0.683	30	1	DCEF	
C=C[C@@H](C=C(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=C)C	2356349451	FOWZPEXPOVXJSN-XBORSJSESA-N	314.378	0.128	30	1	DCEF	
CCOC(=O)C#C[C@H](CCc1ccccc1)OS(N)(=O)=O	12473292	OBXGROYVEMPZOA-ZDUSSCGKSA-N	311.359	0.774	30	3	DCEF	
CC[n+]1ccn(CO[C@@H](C)[C@@H](C)S(C)(=O)=O)c1/C=N/O	28768827	FCOVSLSJUDMUAD-WDEREUQCSA-O	304.392	0.399	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@@]12C	2356744364	YXOHWTZHODQJIC-IEYGGJDGSA-N	324.373	0.553	30	1	DCEF	
CCN(/C=N\c1ccn([C@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1)CC	169315735	JQCCSHJASHDZNE-VUQVAIAZSA-N	312.345	0.863	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]3[C@](O)(COC(C)=O)CC[C@@H](O)[C@@]3(C)CC[C@H]12	2356559408	ARSVQELFNGVTKE-GZUXKWSESA-N	324.373	0.949	30	1	DCEF	
CN1[C@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	31500618	JEJREKXHLFEVHN-IUKBGVIMSA-N	319.357	0.022	30	1	DCEF	biogenic,in-vitro
CO[C@]1(C)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	3952829	NSYLKEYRQBPJBL-CYBMUJFWSA-N	311.363	0.058	30	1	DCEF	
COC(=O)N(C[C@H]1CCOC1)/C(=N/[N+](=O)[O-])N(C)C(C)=O	103291770	QDANKUOWPIPFAT-UUOLZROSSA-N	302.287	0.117	30	1	DCEF	
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@@H]4[C@H](C2)N(C)CC[C@@]341	169336364	CZFLZQNGKYPMPO-HVFLWYRHSA-N	313.353	0.921	30	1	DCEF	
O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)NO	1857604691	XVBQRPPDUITOSV-HNNXBMFYSA-N	303.318	0.666	30	1	DCEF	
C#CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	1911574028	HSFAPTNYTKTOCV-SJJUBHFPSA-N	306.314	0.197	30	1	DCEF	
NC(N)=N/N=C1/C/C(=N/N=C(N)N)c2cc3ccccc3cc21	104947277	UJQDRPLHEPIIAC-FDYZEBBJSA-N	308.349	0.199	30	1	DCEF	
COC(=O)c1ccc(N)c(C#C[C@]2(O)CN3CCC2CC3)c1	40403330	YCPYRWFLNCENFJ-KRWDZBQOSA-N	300.358	0.864	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CN)[C@H]12	26492212	PPCIVGIVKWXAQF-GKKSVJERSA-N	319.357	0.756	30	1	DCEF	
CCCCCCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H]1CO	1772610450	WJSUEMDFGRFGCQ-AVGNSLFASA-N	304.456	0.620	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)[C@H]3[C@H](C[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356460458	VZFBNWGMEVXQFE-WIVMIZQBSA-N	324.373	0.948	30	1	DCEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2	101165325	GNOUIXMFVXQSID-AWEIEAOASA-N	321.396	0.978	30	1	DCEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CC3C[C@H]1CC(O)(C3)C2	101165327	GNOUIXMFVXQSID-WIPXOBQVSA-N	321.396	0.978	30	1	DCEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](O)[C@@H]12	238771074	LZEXZCOZZNJRBO-DYCXQGRHSA-N	308.330	0.646	30	1	DCEF	
C#Cc1cc(C)cc(C#C)c1C1C(=O)N2CCOCCN2C1=O	103185375	DHOPOUGGVCHCPU-UHFFFAOYSA-N	308.337	0.657	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@@H]3[N@@]1C	1857536465	FOELQKWZMAGDEK-VDYAJQTKSA-N	316.317	0.478	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@@H]3C[C@@H]12	2356460457	VZFBNWGMEVXQFE-PTZFHPSWSA-N	324.373	0.948	30	1	DCEF	
CN1C(=O)C(=C(O)C=CC=CC=CC=CC(=O)O)C(=O)[C@H]1CO	2356593439	KGHUYCPNFGCGNA-LLVKDONJSA-N	319.313	0.510	30	1	DCEF	
C[C@H](C(N)=O)N1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21	29246905	YXBYJUJBZWKXTN-GMSGAONNSA-N	309.347	0.263	30	1	DCEF	
N#Cc1ccc(NC(=O)[C@H](NC(=O)C(F)(F)F)C(=O)O)cc1	27314289	YNAGSTQOQMQCNX-QMMMGPOBSA-N	315.207	0.628	30	1	DCEF	
N#Cc1ccc(Nc2nc(C#N)nc(N3CCNCC3)n2)cc1	1772618960	SFHXUNXRQNJLAE-UHFFFAOYSA-N	306.333	0.768	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12	238768471	TZMZJECBPUPKOW-ORTRCKOXSA-N	324.373	0.804	30	1	DCEF	
COCCCCCCCC[S@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473084602	SSZSQLGLCFOVDK-RDNQGFKOSA-N	307.476	0.936	30	1	DCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2nc(C)cc2C)[C@@H]1O	2356297778	YFLIUHNNBLAHIU-RGDJUOJXSA-N	322.365	0.011	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)[C@]13OC(C)=CC(=O)[C@]1(O3)[C@H]2O	2356722547	KEIJFRPZODFUBZ-SOUVJXGZSA-N	304.254	0.599	30	1	DCEF	
CC[n+]1ccn(CO[C@@H](C)[C@H](C)S(C)(=O)=O)c1/C=N/O	28768830	FCOVSLSJUDMUAD-QWRGUYRKSA-O	304.392	0.399	30	1	DCEF	
C[C@H](N)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/c1cccc(N)n1	32304100	IBYVCSBRMYGDRR-YUMQZZPRSA-N	309.326	0.789	30	1	DCEF	in-vitro,metabolite
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H](O)[C@@H]4O[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238754487	UBKAHVHWYYAPTL-LDSJELAYSA-N	322.357	0.820	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)CC[C@@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	238741976	DFHSTEUXVBTLKY-VXHJDBJUSA-N	324.373	0.948	30	1	DCEF	
C[C@@H]1NC2(C(=O)N(CC(=O)NO)C1=O)C1CC3CC(C1)CC2C3	72108137	HHQOIKOPYCYVTL-RJWNGJPQSA-N	321.377	0.034	30	1	DCEF	
COCC(=O)[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	40505561	CJQLOVYMEFSRDC-SECBINFHSA-N	315.329	0.555	30	1	DCEF	
CC[C@]1(C)NC(=O)N(NC=C2C=C(OC)C(=O)C(OC)=C2)C1=O	13122035	NEEHWOUYROCWFT-HNNXBMFYSA-N	321.333	0.739	30	3	DCEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@](C)(O)C1)C2=O	13312295	AAHQQIFXAQHGBD-MLGOLLRUSA-N	304.298	0.982	30	1	DCEF	biogenic
N#Cc1ccc(Cn2cc(CNC(=O)c3cnccn3)nn2)cc1	1911586040	MGJASOHRVRWLER-UHFFFAOYSA-N	319.328	0.918	30	1	DCEF	
O=C(CS)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3	26734907	ZEJFWKUOJQFGPI-QWRGUYRKSA-N	320.370	0.390	30	1	DCEF	
C[C@@H]1C[C@H]2O[C@@]34C(=CC(=O)C=C3NC(=O)[C@@]4(C)C1=O)CC[C@H]2O	2356325687	QBBKKZZMOITPHB-ZRSKIHMISA-N	317.341	0.403	30	1	DCEF	
NC(N)=NC(=O)CCCCCCCCCCC(=O)N=C(N)N	28956624	JXIWQGIQJFTSTE-UHFFFAOYSA-N	312.418	0.487	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(C)=O)[C@H]12)[C@](C)(O)CC[C@H]3O	238782129	RZLIIFOOPGPDGM-GKOFPLGYSA-N	324.373	0.948	30	1	DCEF	
NC(=O)OCc1c2c(n3c1[C@H]1C[C@@H]1C3)C(=O)C=C(N1CC1)C2=O	102192568	XDFATVWIYLVDKH-SFYZADRCSA-N	313.313	0.779	30	1	DCEF	
O=c1nc(/N=C\N2CCCC2)ccn1[C@H]1C[C@H](F)[C@H](CO)O1	52969761	QZWCOWSNHGLTJD-NRSUWXNRSA-N	310.329	0.617	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](CO)[C@H]12	2356490961	ARIJIPGGKACXGO-IENIQKOJSA-N	324.373	0.314	30	1	DCEF	
N#Cc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)cc1	2356744975	SZHLXVAXEREZIJ-NXOAAHMSSA-N	323.352	0.961	30	1	DCEF	
CC(C)(O)C#Cc1ccc2c(n1)-n1cc(C(N)=O)nc1CCO2	215746754	BXIPZJVPYBUHBP-UHFFFAOYSA-N	312.329	0.424	30	1	DCEF	
N#Cc1cc(Cl)c2[nH]c(CNCCNCC(=O)O)nc2c1	587229272	UAXWXYGCLDDIBN-UHFFFAOYSA-N	307.741	0.852	30	1	DCEF	
CCCCCC[C@](C)(O)C(=O)[C@]12O[C@@H]1[C@](O)(C(C)C)NC2=O	2356327501	BYUPZWWVBGDJCD-QCEMKRCNSA-N	313.394	0.889	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)C[C@@H]3O	1618526	WWTHHBSODPGTAK-ZKANADHPSA-N	320.297	0.738	30	1	DCEF	biogenic
O=C1C=C[C@]23C[C@](O)(COC2=C1O)Cc1cc(O)c(O)cc13	238777792	IHCFVYKTMXRSCQ-JKSUJKDBSA-N	302.282	0.952	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H](O)[C@H]12	523041833	SRKZJEFGEZRGMH-LXNMOLPQSA-N	310.346	0.558	30	1	DCEF	biogenic
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	169332824	SQWBCPZOMLACLW-KURIJTOKSA-N	312.281	0.688	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C(CC(C)=O)=C(CO)C2=O	238752184	ZVLOGHYXGQMJBP-UHFFFAOYSA-N	306.270	0.753	30	1	DCEF	
O=C1C=C[C@@H]2[C@H](C(=O)O)[C@@H](C(=O)O)[C@@H]1N2Cc1ccccc1	263606845	RIJSDQUHLSYCDR-YXCITZCRSA-N	301.298	0.780	30	1	DCEF	
O=C(O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O	13779367	QPWOGFCBUYWSSQ-NSHDSACASA-N	319.200	0.884	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(NC2CCCCC2)nc1N	40875732	MYZGOTATEQIBDV-UHFFFAOYSA-N	311.777	0.870	30	1	DCEF	
COc1ccc2c(c1)[n+](=O)c(/C(C)=N/NC(N)=S)c(C)n2O	377829959	IUBVSZQGZLZNJG-VIZOYTHASA-O	322.370	0.667	30	1	DCEF	
NC(=O)OCc1c2c(n3c1CCC3)C(=O)C=C(N1CC1)C2=O	13556186	CNUWAUMWAZNFRJ-UHFFFAOYSA-N	301.302	0.608	30	1	DCEF	
C=C[C@]1(C)C[C@H](O)[C@@H]([C@](C)(O)C(=O)O)[C@H](O)[C@H]1C(=C)C(=O)O	39026736	OIVNJISRNHOMGU-MVGTYIKUSA-N	314.334	0.013	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@]2(C)[C@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	100823116	NFFRTZSZVQIMDJ-YRXKBASHSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2n[nH]c(N)n2)[C@@H]1O	28264852	LKCDXZOQSUSBAQ-MNOVXSKESA-N	300.322	0.944	30	1	DCEF	
C[C@@H]1C[C@H]2O[C@@]34C(=CC(=O)C=C3NC(=O)[C@@]4(C)C1=O)CC[C@@H]2O	2356325685	QBBKKZZMOITPHB-FWPSNLPTSA-N	317.341	0.403	30	1	DCEF	
O=C(O)CCC/N=C(\c1ccccc1)C1C(=O)NC(=O)NC1=O	101294841	AAYMYYMHOCUQOQ-FOWTUZBSSA-N	317.301	0.323	30	1	DCEF	
O=C(Nc1cnc(C(=O)NO)c(O)c1CO)c1ccc(F)cc1	116370803	GCKFPURLKGQKOY-UHFFFAOYSA-N	321.264	0.790	30	1	DCEF	
COC(=O)C1=C[C@@H]2[C@H](O)C(C)(C)C[C@]23[C@H]1COC(=O)[C@]31CO1	2356657720	QXOPBRYZTGAOAU-DQJMSKHYSA-N	308.330	0.435	30	1	DCEF	
CN1CCN(c2cccc(NC(=O)c3nn[nH]n3)c2C#N)CC1	5423096	GDYLQARLBJMOTI-UHFFFAOYSA-N	312.337	0.075	30	1	DCEF	
C=CCn1c(=O)c(C)cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	40651310	JTSRTJFOYKHHBB-DCAQKATOSA-N	307.310	0.463	30	1	DCEF	
CN(C)S(=O)(=O)CCc1nc2cc(Cl)nc(C#N)c2[nH]1	586930708	PLXBQCACKPXOBA-UHFFFAOYSA-N	313.770	0.917	30	1	DCEF	
O=C1C=C2C[C@]3(O)COc4c(ccc(O)c4O)C3=C2CC1=O	136341875	UHIAOZUHJYDVBH-INIZCTEOSA-N	300.266	0.847	30	1	DCEF	
O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)c(F)c2)cc1F	40408558	UBIAJVNIKSKXSK-UHFFFAOYSA-P	324.287	0.788	30	1	DCEF	
N#Cc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1C(F)(F)F	586887409	FHYNBJGOPGWGKU-VHSXEESVSA-N	301.224	0.840	30	1	DCEF	
CC#CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	1911586173	XZAJKQWMZUIALA-HDKMNVHJSA-N	320.341	0.587	30	1	DCEF	
O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O	101034565	PTYLCCXXQCUODH-WDZFZDKYSA-N	316.269	0.138	30	1	DCEF	
C=C(C)[C@H]1CC=C(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356451512	IPOIBBMZOXJYFV-QGRVMZGNSA-N	314.378	0.104	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C[C@@H](O)[C@](C)(O)C1)C2=O	2356526718	IPVKWDJQQALEDL-QLJPJBMISA-N	320.297	0.688	30	1	DCEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@H]2O)c1	2356286885	AWBDLTFKHNESNR-PMPSAXMXSA-N	315.373	0.302	30	1	DCEF	
C[C@]12C3=CC(=O)OCC3=C[C@@H]3OC(=O)[C@](C)([C@@H]4O[C@@H]4[C@H]1O)[C@H]32	2356441268	MJENRSWOSGZXHW-XQILRVNQSA-N	304.298	0.106	30	1	DCEF	
O=C1C=C[C@](O)(c2cc(=O)c3c(O)cc(O)cc3o2)[C@@H](O)C1	198494709	DEEPPBLYKYFFMO-SWLSCSKDSA-N	304.254	0.282	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)C=CC(=O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	238731727	CHLFYHWCCBYJGC-ZVCFHUSFSA-N	320.341	0.932	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120418	FLXYFXDZJHWWGW-RCZWDNKTSA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
COC(=O)C1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1	13687485	ROLRXEMMRMHTGC-TXEJJXNPSA-N	304.350	0.469	30	1	DCEF	
CC(=O)O[C@H]1[C@@H]2O[C@@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)O[C@@]3(C)C=O	238772275	GSPFUBNBRPVALJ-BATXVRRLSA-N	320.341	0.967	30	1	DCEF	
COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@@H]2O	14613583	PMHCAQUSIVAZPO-LRDDRELGSA-N	318.281	0.229	30	1	DCEF	biogenic
C[C@]12CC[C@H](O)[C@]3(C)C(=O)O[C@H]([C@@H]4O[C@]45COC(=O)C=C15)[C@@H]23	2356723336	FPHTXVPKBSQQAM-JIBNZZTFSA-N	306.314	0.330	30	1	DCEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3CC(=O)C[C@@H](C)[C@@]32O)C1=O	32237144	KDQNKMYEHUZPDZ-FFWJMXMESA-N	306.358	0.531	30	1	DCEF	biogenic,in-vitro
CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(C(N)=NO)cc1	653799441	VFRKXDRQKMDYNG-JTQLQIEISA-N	308.338	0.490	30	1	DCEF	
CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CCC[C@H]1C#N	49046585	FYFDTQHKJZKAAF-ZDUSSCGKSA-N	306.410	0.882	30	1	DCEF	
O=C1N[C@@H](C(=O)NCCCO)CCCCCC[C@@H]1CS	27299381	BBWAYRDANDBODQ-VXGBXAGGSA-N	302.440	0.870	30	1	DCEF	
CCCS(=O)(=O)OCCNCCOS(=O)(=O)CCC	95793994	XHOYSUUDDCDXPA-UHFFFAOYSA-N	317.429	0.089	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@@]1(C)C[C@H](OC(C)=O)C=C1[C@@H](C)[C@H]2O	299888079	ZVVSQMWOBFDRCJ-LRBRRCEVSA-N	322.357	0.724	30	1	DCEF	
CCN(/C=N\c1ccn([C@@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1)CC	53151320	JQCCSHJASHDZNE-VAQBLRFSSA-N	312.345	0.863	30	1	DCEF	
CN(C)/C(=N/CCn1nc(-c2ccccc2)ccc1=O)NC#N	27216428	QERYEFRIBQVIAO-UHFFFAOYSA-N	310.361	0.899	30	1	DCEF	
O=C(O)c1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1	27720173	VSYDHFFPGUUAIW-NTEUORMPSA-N	321.314	0.331	30	1	DCEF	
CN(C)c1nc(N/N=C\c2ccc([N+](=O)[O-])o2)nc(N(C)C)n1	58568663	PBEBFUUXRFKKES-QPEQYQDCSA-N	320.313	0.951	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	257716263	YUTAFQVKXLDYFG-WGGGBPLMSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
C=CCN1C(=O)S[C@H](Cc2nc3c(O)nc(O)nc3[nH]2)C1=O	587039382	RLRHARKQGAGVKB-RXMQYKEDSA-N	321.318	0.557	30	1	DCEF	
O=C(NCCO)/C(Cc1ccc(O)c(Br)c1)=N/O	72112663	FMAUVBTYAZVBCK-NTEUORMPSA-N	317.139	0.636	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@H]12	2356393257	DUMKUKZNNKJULU-NRPXGKOBSA-N	322.357	0.868	30	1	DCEF	
CS[C@H]1O[C@@H](n2cnc3c(N)nc(N=[N+]=[N-])nc32)[C@H](O)[C@@H]1O	653847675	XFKQMGOVGNHBIQ-NFNBNWGISA-N	324.326	0.290	30	1	DCEF	
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)[C@@H]2O	13555868	XCUBKEQRGYZFLP-SNVBAGLBSA-N	311.363	0.008	30	1	DCEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	14693018	IRXDUBNENLKYTC-LPFHWZMVSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=CCSC1=CC(=O)C(NCCS(C)(=O)=O)=CC1=O	1857761836	XYNZKSDVILXKLV-UHFFFAOYSA-N	301.389	0.459	30	1	DCEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O	2356286278	GXCLLBQFEXDJAC-MJBXVCDLSA-N	301.456	0.364	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	27555719	XNMKZFPPUIRZDT-KBPBESRZSA-N	313.313	0.530	30	1	DCEF	
COC1=CC(=O)C2=C(O)[C@H](CO)C(=CC(C)=O)C(O)=C2C1=O	2356557444	OSLGKBBUHOCEMY-MRVPVSSYSA-N	306.270	0.430	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@@]12CO	5767475	NFFRTZSZVQIMDJ-OINWIYPRSA-N	324.373	0.554	30	1	DCEF	
CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)[C@H](O)[C@@]3(C)[C@@]1(C)[C@]21CO1	2356515338	KREVUFSFWPJIEJ-QXZRWORFSA-N	322.357	0.761	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(C)=O)[C@@H]12	13338606	FTYXVXCMXAENOM-MIGQKNRLSA-N	318.325	0.854	30	1	DCEF	biogenic
CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C	48999207	MYUHETNBYZKEGD-MIMYLULJSA-N	303.428	0.073	30	1	DCEF	
C=CCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	28569780	MQWZPWNRRAJPNN-DGXTUMSLSA-N	318.410	0.720	30	1	DCEF	
C[C@@H]1C[C@H]2OC(=O)[C@H](CN(C)C)[C@H]2[C@H](O)[C@]2(C)C(=O)C=C[C@@H]12	169322497	MNSLDZJDECBGBQ-FFOUVBDYSA-N	307.390	0.868	30	1	DCEF	
CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	230079017	NFFRTZSZVQIMDJ-QOVIGXIDSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C[C@@H](C#N)CC(=O)NCCCC[C@@H](CO)NC(=O)C[C@@H](C)C#N	1911578204	ZWGHYIFGHIBOFQ-MCIONIFRSA-N	322.409	0.850	30	1	DCEF	
CC1(C)CC(=O)C2=C(O1)[C@@H]1O[C@]13C[C@H](C(C)(C)O)O[C@H]3[C@H]2O	2356417819	NEPVZNQXUFOREH-JAEGUGLTSA-N	310.346	0.449	30	1	DCEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)C(C)C)cc1	28009973	PSZWTTWLKMYKKA-UHFFFAOYSA-N	302.352	0.600	30	1	DCEF	
CNC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O	26636793	IWFNZPOMYNAJHU-WBMJQRKESA-N	301.298	0.618	30	1	DCEF	
N=C(N)CC=NC(=O)c1cc(NC(=O)[C@@H]2CCC(=N)N2)c[nH]1	2356705886	HTJZSTYHLRMMDC-QMMMGPOBSA-N	303.326	0.220	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@]2(CC[C@@]3(O)[C@H]1C5)CO2	253637573	JEPCLIUXNHCZQU-IDXRPEPOSA-N	315.369	0.945	30	1	DCEF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CS)C(=O)O	50027358	SMDQRGAERNMJJF-ZYHUDNBSSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
CCC[S@@+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O	28862535	MOWWIWCSWNTNQP-KRWDZBQOSA-O	309.237	0.036	30	1	DCEF	
CC(=O)O[C@@H]1C(=O)C=C[C@H](C)[C@]12C(=O)O[C@H](C)[C@H]2OC(C)=O	2356490412	HRMPUWIQJNIGTA-OZOVXFSWSA-N	310.302	0.557	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@H](O)C[C@](C)(O)C1	2356498616	DGBJOTSGQUQQJO-VPTHRUTESA-N	320.297	0.688	30	1	DCEF	
O=C(N[C@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1	96910102	GFKJCYLGQALKSG-MRXNPFEDSA-N	324.336	0.683	30	1	DCEF	
CN(C)CCCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21	653687125	VKDPRFYFWFNTHG-UHFFFAOYSA-N	308.349	0.970	30	1	DCEF	
CC(=O)Nc1cc(C(C)=O)c(O)c(/C(O)=N/c2nnn[nH]2)c1	27633784	WJZRPISWNSIOMX-UHFFFAOYSA-N	304.266	0.703	30	1	DCEF	
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@@H]1C(=O)C=CC(=O)[C@H]13	64491819	HIGHIWUTLZSDIB-PJSWFKRJSA-N	301.342	0.917	30	1	DCEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(O)ncnc3[nH]2)C1=O	587038270	GBXWIPYOPBIGID-LURJTMIESA-N	305.319	0.851	30	1	DCEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@H]12	2356480596	JFZHPKCGMPFGFG-PYTMVJMLSA-N	322.357	0.870	30	1	DCEF	
O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1/N=C\c1ccc2c(c1)OCO2	31638171	SQWBCPZOMLACLW-RPLGJZPHSA-N	312.281	0.688	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	137697022	MONAHUOUARCHLM-SHKKGCHOSA-N	316.394	0.185	30	1	DCEF	endogenous,in-man
CCCCCNC(=O)[C@@H]1C(=O)N(CCCCC)C(=O)/C1=N\N	102986464	VXXFJHFIDXMAMJ-ZJUCDATASA-N	310.398	0.783	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C[C@H](O)[C@](C)(O)C1)C2=O	2356526716	IPVKWDJQQALEDL-MGPLVRAMSA-N	320.297	0.688	30	1	DCEF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H]4O[C@H]4[C@H]4CCN1[C@@H]42)OCO3	6499881	YYZCFSHBOPGFQJ-HTJPADBSSA-N	301.298	0.485	30	1	DCEF	
O=C1C(OCCCCCCCCCO)=C(O)O[C@H]1[C@@H](O)CO	101329464	ZXIBAMIEUVXEMB-AAEUAGOBSA-N	318.366	0.774	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C[C@@H]3O[C@@H]3[C@H]21	2356504799	GFAJBEJRPZDCKF-SVXAWLJOSA-N	306.314	0.494	30	1	DCEF	
CNC(=O)[C@@H]1CCCN1C(=O)N(CCC(C)C)CC(=O)NO	103205457	QAPVCQBJHGAYRG-NSHDSACASA-N	314.386	0.170	30	1	DCEF	
CN1CCS/C1=N\C(=O)CCC(=O)/N=C1/SCCN1C	100980684	GWDKUUJFCRVEMQ-HEEUSZRZSA-N	314.436	0.889	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)C[C@@](C)(O)C1	238750868	DGBJOTSGQUQQJO-PWJLMRLQSA-N	320.297	0.688	30	1	DCEF	
C=C1NN(C)C(=O)C[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963526137	NLBMQCDACXSEQA-ZBEGNZNMSA-N	317.345	0.375	30	1	DCEF	
COC1=CC(=O)C2=C(C[C@]3(C)C(=C2)C(CO)=CC[C@H]3O)C1=O	1663258	MRGIIGDGPRVYJG-NVXWUHKLSA-N	302.326	0.985	30	1	DCEF	biogenic
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	14693015	YIFMFXZUYBFVFL-MIVAFSLGSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
CCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	43511593	MXTIKRRLSKYJTR-ARILJUKYSA-N	306.399	0.554	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@@H]1[C@@H](CC[C@@]1(C)O)[C@@]1(C)O[C@@H]21	238747255	BJPVHFNXISJUHL-JNICBYJISA-N	322.357	0.964	30	1	DCEF	
COC(=O)[C@H](CCCCN)N[C@H](C#N)[C@@H](N)Cc1ccccc1	29244466	GQEZCZNIPDHDLS-HRCADAONSA-N	318.421	0.709	30	1	DCEF	
CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	100823117	NFFRTZSZVQIMDJ-BBYDQYEESA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C/N=C(/NCCNCc1ccc(CN(C)C)o1)C(C#N)C#N	169714646	SJXBDUDRUITFQX-UHFFFAOYSA-N	302.382	0.712	30	1	DCEF	
COC1=C([C@H](C)O)C(=O)c2c(O)c(OC)c(OC)c(O)c2C1=O	59153290	MLCUICWDVDPTKK-YFKPBYRVSA-N	324.285	0.775	30	1	DCEF	
O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C\c1ccc2c(c1)OCO2	31638168	SQWBCPZOMLACLW-IWPVUIBJSA-N	312.281	0.688	30	1	DCEF	
C#CCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	1911581178	JLYWPAPPVRKNMO-HDKMNVHJSA-N	320.341	0.587	30	1	DCEF	
CC(=O)OCC1=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O	73158587	XNLQDMMJSVOLLD-KBMXLJTQSA-N	306.314	0.366	30	1	DCEF	
COc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1	195115867	HBNUSEUFZWFGBF-XJFOESAGSA-N	306.123	0.682	30	1	DCEF	
CCCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330487	MOLTVVWUFKDJJI-WOOFSFRISA-N	317.426	0.459	30	1	DCEF	
COCCN1C(=O)CO[C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]21	2356756660	BGWAUGZRKFEHBY-HZPDHXFCSA-N	315.373	0.616	30	1	DCEF	
C#CCn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O	103240096	VIELPDBTJAVHAX-UHFFFAOYSA-N	313.361	0.293	30	1	DCEF	
C=C1[C@@H](O)[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(C)=O)C[C@@H]12	95914998	CFCUACRLPCNJDU-WYVHVMBXSA-N	320.341	0.500	30	1	DCEF	biogenic,in-vitro
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)[C@@H](O)C3	13378772	NCLWGURXHFTQGF-MGPLVRAMSA-N	320.297	0.218	30	1	DCEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](O)[C@@H]12)[C@H](O)C(=O)[C@@]3(C)OC	523041483	GAMKIMZLPVTBDV-LIOIGVQLSA-N	308.330	0.130	30	1	DCEF	biogenic
CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)[C@H](O)[C@]3(C)[C@@]1(C)[C@@]21CO1	2356515337	KREVUFSFWPJIEJ-IBMBVPAWSA-N	322.357	0.761	30	1	DCEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)C[C@@H](CC)N2	82208165	TYQMWAJFRMNTBR-SNVBAGLBSA-N	322.365	0.375	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC1	299829047	JURAGDNUIIDFPH-LJIZCISZSA-N	313.394	0.591	30	1	DCEF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NC(C)(C)C#N	13492522	AMODCLLFUCTCGK-LBPRGKRZSA-N	310.398	0.861	30	1	DCEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(C)=O)C(C)(C)C[C@@H]3[C@H](C)[C@@H](O)C2=O	2356323154	IZEHSXXATFMGEB-WXSFPPKBSA-N	324.373	0.600	30	1	DCEF	
CC=CCCC=CC=CC=CC(=O)[C@]1(O)C(=O)N[C@H](CO)[C@@H]1O	2356722324	CYJHCBKMADLSOZ-UKPHBRMFSA-N	321.373	0.163	30	1	DCEF	
CON(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	621430842	ZJHNRSXUXTYFMA-ZDUSSCGKSA-N	320.349	0.414	30	1	DCEF	
CN1CCN([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C(=O)C1	26289538	VZSSXSJOXJKDIT-HOTGVXAUSA-N	315.373	0.905	30	1	DCEF	
C=C1C(=O)[C@H](OC(C)=O)/C=C(\C)[C@@H](O)[C@@H](O)[C@H]2[C@@H]1C[C@]2(C)CO	105564274	XXGBCFDTQQQLPZ-PLLIKKSRSA-N	324.373	0.360	30	1	DCEF	
N#Cc1ccc(NCCCNCC(=O)N2CCC[C@H]2C#N)nc1	13522781	GOBBLEVRSLGSOV-AWEZNQCLSA-N	312.377	0.859	30	1	DCEF	
CC1=C(N2CC2)C(=O)C(C[C@@H](C)OC(N)=O)=C(N2CC2)C1=O	101507919	VSWOBTLFCZYZMY-MRVPVSSYSA-N	305.334	0.171	30	1	DCEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	238752383	UKWAKMBADJDBON-NJDKBYOKSA-N	322.357	0.868	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@]2(CC[C@]3(O)[C@H]1C5)CO2	28097352	JEPCLIUXNHCZQU-FUEZWAHWSA-N	315.369	0.945	30	1	DCEF	
CC(C)N1CCN(CCNCC(=O)N2CCC[C@H]2C#N)C1=O	42921791	KLJSOYITKAKIOU-ZDUSSCGKSA-N	307.398	0.237	30	1	DCEF	
CC1(C)O[C@H]2O[C@@H]3COB(c4cccc([N+](=O)[O-])c4)O[C@@H]3[C@H]2O1	195359117	YBPXOBNTVHRXLS-YVECIDJPSA-N	321.094	0.582	30	1	DCEF	
Cc1nc(N(C)C)ncc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587194539	IVEAIWHLWDJDSA-UHFFFAOYSA-N	305.305	0.928	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@]12[C@@H](C)C=CC(=O)[C@@H]2OC(C)=O	238745330	HRMPUWIQJNIGTA-VGWMLJLCSA-N	310.302	0.557	30	1	DCEF	
O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)NO	1857604692	XVBQRPPDUITOSV-OAHLLOKOSA-N	303.318	0.666	30	1	DCEF	
C#CC[C@H](NC(=O)c1ccc(OCC#CC)cc1)C(=O)NO	1911571715	QZRSXKLGTUVZGF-AWEZNQCLSA-N	300.314	0.716	30	1	DCEF	
CN(C)CCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	100921016	JGYHXEUXMXVVPW-UHFFFAOYSA-N	307.741	0.605	30	1	DCEF	
CCOCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](C)CS)C1	27994321	QLKVLFYZCIPGHG-AXFHLTTASA-N	305.396	0.660	30	1	DCEF	
Cc1ccc(S(=O)(=O)OC[C@H]2OC[C@@H]3OCO[C@@H]32)cc1	653833358	FHLYURXHPJPXBB-XQQFMLRXSA-N	300.332	0.841	30	1	DCEF	
C[C@H](CNC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)O	11688338	XTFIXWUUKYXPQI-PWSUYJOCSA-N	308.334	0.578	30	1	DCEF	
CC(C)/C=C/C=C/C(=O)NC1=C[C@@](O)(CCC(N)=O)C=CC1=O	13431920	ZQYBDDWUEWCXIM-SGHZGCOASA-N	318.373	0.890	30	1	DCEF	
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(F)cc1	13764040	XVGXNGSCQUTFFG-UHFFFAOYSA-N	304.343	0.978	30	1	DCEF	
C=C(C)C1CCC(CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC1	98084282	MONAHUOUARCHLM-WEUSHBAZSA-N	316.394	0.185	30	1	DCEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@]1(O)C[C@@H](C(C)(C)O)O[C@H]1C2	2356495913	KHFKITMXZQEMRU-GPMKHBRKSA-N	312.362	0.433	30	1	DCEF	
COc1cc(O)c2c(c1)[C@H](O)[C@]13OC(C)=CC(=O)[C@@]1(O3)[C@@H]2O	2356705983	MQQQPSKYLUIILH-GBJTYRQASA-N	306.270	0.450	30	1	DCEF	
CC1=C[C@H]2[C@@]3(O)[C@H](C=C(CO)C[C@]2(O)C1=O)CC(=O)C[C@H]3C	2356733605	KDQNKMYEHUZPDZ-HQAOLORJSA-N	306.358	0.531	30	1	DCEF	
COC1=CC(=O)[C@H](O)[C@@]2(C)Oc3cc(C)cc(O)c3C(=O)[C@]12O	618006429	TTWJBJFXBDPUND-NUEKZKHPSA-N	320.297	0.239	30	1	DCEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS(=O)(=O)[C@H]12	3934136	OJDXKBJOHNWAJF-JOYOIKCWSA-N	301.364	0.487	30	1	DCEF	
Cc1ccccc1NC(=O)/C(C#N)=N\Nc1[nH]cnc1C(N)=O	5542750	VQVAMGLVGZTTQM-JMIUGGIZSA-N	311.305	0.747	30	1	DCEF	
O=C(NCCS(=O)(=O)O)[C@@H](CS)Cc1ccc(F)cc1	13449786	YHZKEVAQJZIEOD-SNVBAGLBSA-N	321.395	0.918	30	1	DCEF	
COC(=O)[C@H](Nc1ncnc2c1C(=O)C(OC)=CC2=O)C(C)C	27521314	VXXLDWJVKCQBDD-LLVKDONJSA-N	319.317	0.995	30	1	DCEF	
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4O[C@@H]4[C@@H]4[C@H](C2)N(C)CC[C@@]341	169364679	YKKBRPZURSPTDO-PMHZGCKZSA-N	315.369	0.712	30	1	DCEF	
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@@H]3CC(=O)C[C@@H](C)[C@@]32O)C1=O	95099244	KDQNKMYEHUZPDZ-IXLBHNFFSA-N	306.358	0.531	30	1	DCEF	biogenic,in-vitro
C/C(=N\NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)c1	13580140	YWQDIJCAXICZIA-BGPOSVGRSA-N	308.436	0.801	30	1	DCEF	
N[C@H](C/C(CP(=O)(O)O)=N/OCc1ccccc1)C(=O)O	26577315	OSQWGBXMQWSDEM-UXEDPAHQSA-N	316.250	0.539	30	1	DCEF	
CSCCCC/C(=N/O)SC[C@H](N)C(=O)NCC(=O)O	95635849	FPKWDSJLQYQAEF-DAPVSWSBSA-N	323.440	0.569	30	1	DCEF	in-vitro
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)C[C@@](C)(O)C1	1618524	LRHFZXBVDMVFCW-ZBEGNZNMSA-N	304.298	0.982	30	1	DCEF	biogenic
CN1C(=O)c2cc(/C=C/C(=O)NO)ccc2OC12CCNCC2	96928394	SYYXRLIXPKNIGP-HWKANZROSA-N	317.345	0.749	30	1	DCEF	
C/C(=N\NC(=S)N[C@H](CCC(=O)O)C(=O)O)c1ccccn1	5811863	WRESCHAULIZHSW-LYQMGENXSA-N	324.362	0.588	30	1	DCEF	
CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1	28527121	WHHAEBOHMHRZGW-UHFFFAOYSA-N	302.352	0.649	30	1	DCEF	
CC(C)[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82065729	LGXHJMPFJRSSQY-KBPBESRZSA-N	319.361	0.938	30	1	DCEF	
CC(=O)O[C@@H]1[C@H]2O[C@H]2C2=CC3=N[C@@H](O)[C@@]4(C)O[C@@]34C[C@]2(C)[C@H]1C	95635599	SBGVOJKUHUEKNQ-CYPJSDNESA-N	319.357	0.972	30	1	DCEF	in-vitro
CC(C)[C@@](C)(C#N)NC(=O)c1cn(C)nc1OS(C)(=O)=O	103289408	XJZJWNCCISEXKS-GFCCVEGCSA-N	314.367	0.427	30	1	DCEF	
COc1cc2c3c(c1)O[C@]1(COC(C(=O)O)=CC1=O)[C@@H](C2)C3=O	587455880	QVNMSMGPKQJWJD-XXFAHNHDSA-N	316.265	0.749	30	1	DCEF	
CC(=O)Oc1ccccc1C(=O)OCc1no[n+]([O-])c1C#N	1489491	KTBLHWHFINVCFZ-UHFFFAOYSA-N	303.230	0.462	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120416	FLXYFXDZJHWWGW-CIUQCDBWSA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
Cn1cc[n+](CCCC[n+]2ccn(C)c2/C=N/O)c1/C=N/O	27557815	ZULYOWGVQIINTP-UHFFFAOYSA-P	306.370	0.035	30	1	DCEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)C[C@H](CC)N2	82208169	TYQMWAJFRMNTBR-JTQLQIEISA-N	322.365	0.375	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)C[C@](C)(O)C1	1618525	LRHFZXBVDMVFCW-MEDUHNTESA-N	304.298	0.982	30	1	DCEF	biogenic
CC1=CO[C@@]2(C1=O)[C@@H](C)C[C@]13OC(=O)[C@H]2[C@@]1(O)OC(=O)C=C3C	14585671	AENQUCGUWJQFLJ-PNWSJRKFSA-N	320.297	0.372	30	1	DCEF	
O=C(O)c1cccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])c1	27726575	BZFJMLVHYRCTPR-NTEUORMPSA-N	321.314	0.331	30	1	DCEF	
CCC[C@@](C)(C#N)NC(=O)c1cn(C)nc1OS(C)(=O)=O	38266047	RJGXSTDRFMQZFN-LBPRGKRZSA-N	314.367	0.571	30	1	DCEF	
CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238788672	QVZHTQXGRRFBCE-WVFROQCRSA-N	320.341	0.934	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(CC[C@]3(O)[C@@H]1C5)CO2	100665364	JEPCLIUXNHCZQU-RPCVNMKUSA-N	315.369	0.945	30	1	DCEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@H]12	2356385167	UKWAKMBADJDBON-OQMCSEFRSA-N	322.357	0.868	30	1	DCEF	
C=C(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@@H]1n1nc(C)cc1C	618015168	VZPSWMDRCKDSDX-OBJOEFQTSA-N	318.381	0.314	30	1	DCEF	
COc1ccc2c(c1)[n+]([O-])c(C#N)c(NCCCN(C)C)[n+]2[O-]	100916772	ZDBKXMXOKRSSGI-UHFFFAOYSA-N	317.349	0.350	30	1	DCEF	
C[C@]12C[C@@H](O)C[C@@]3(C)C(=O)O[C@@H]([C@H]13)[C@H]1O[C@]13COC(=O)C=C23	2356723444	JOSOPKAOCNWFFZ-GXWMNKMISA-N	306.314	0.330	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)/C(N)=C/C(=O)N1Cc2ccccc2C1	40974656	AMRGXWNGMBFCCV-QDECMSLZSA-N	310.357	0.886	30	1	DCEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1C/C=C(\C)CO	238734383	DHZSMWTYZOKPSK-GCFKMBSASA-N	312.362	0.351	30	1	DCEF	
Cc1c(C#N)c(O)n(CCO)c(=O)c1CN1CCC[C@@H](C)C1	13555721	MSSOPFUUMNPNMJ-LLVKDONJSA-N	305.378	0.958	30	1	DCEF	
C#Cc1cc(C)cc(OC)c1C1C(=O)N2CCOCCN2C1=O	103186596	DTKAVPLAYBNOOC-UHFFFAOYSA-N	314.341	0.685	30	1	DCEF	
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(N)cc1	13764045	VHYXHLISNBMNNB-UHFFFAOYSA-N	301.368	0.421	30	1	DCEF	
C=CCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	84722902	FTTGTXYBGAGNCR-UITAMQMPSA-N	303.322	0.189	30	1	DCEF	
N#Cc1c(O)nc(=O)[nH]c1/C=C/c1cccc(OCC(=O)O)c1	1857576176	RDILAHXOKQXVMH-SNAWJCMRSA-N	313.269	0.981	30	1	DCEF	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O	2356286277	GXCLLBQFEXDJAC-IHRRRGAJSA-N	301.456	0.364	30	1	DCEF	
CCOC(=O)C1=CNS(=O)(=O)N[C@H]1c1ccc(C#N)cc1	61958992	RCYNUTMGKXKMQU-LBPRGKRZSA-N	307.331	0.484	30	3	DCEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)O	82064686	HGFVXNJNISCEEZ-LBPRGKRZSA-N	309.366	0.946	30	1	DCEF	
CC[C@@H](C)C(=O)C1=C(NCCO)[C@@](C)(O)C(=O)C(C)=C1OC	85741151	QEUPBBFRRMXJEC-JDNHERCYSA-N	311.378	0.692	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H](O)[C@H]4O[C@H]4[C@@]3(C)[C@@H](OC(C)=O)[C@@H]12	238753425	UBKAHVHWYYAPTL-SZXBBXOBSA-N	322.357	0.820	30	1	DCEF	
N#Cc1nc2nc(CS(=O)(=O)C3CCCC3)[nH]c2nc1C#N	586925444	ZSZLPRJIWKLBJV-UHFFFAOYSA-N	316.346	0.954	30	1	DCEF	
N#Cc1c(-c2cc(F)cc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]	36380029	VUWFBWLIFIYXLD-UHFFFAOYSA-N	314.192	0.146	30	1	DCEF	
NC(N)=N/N=C\c1c(-c2ccccc2)nc2sc(N)nn12	73139133	INMSSMZKQIDKCH-SOFYXZRVSA-N	300.351	0.647	30	1	DCEF	
CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@H]2C[C@@]3(O)OC[C@]4(C)O[C@@]43C[C@]2(C)[C@H]1C	238734634	OINAUIRNJMJNQC-TXKOLVSNSA-N	324.373	0.998	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](O)[C@H](O)[C@H]12	2356523283	LZEXZCOZZNJRBO-YIYPIFLZSA-N	308.330	0.646	30	1	DCEF	
C[C@]12C[C@H](n3cnc4c(NC5CC5)nc(N)nc43)C[C@@]1(CO)O2	28979252	RHCKIVHZFYDLOJ-LNHVQRHZSA-N	316.365	0.838	30	1	DCEF	
C=CCOC(=O)[C@@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	135662461	KNVXOURJVLCSHD-VBNZEHGJSA-N	301.298	0.579	30	1	DCEF	
COC(=O)N(C)/C(=N\[N+](=O)[O-])N(C[C@@H]1CCOC1)C(=O)OC	98083805	SZCUTRIOOGBVFK-IJTFOSHNSA-N	318.286	0.337	30	1	DCEF	
C=C(C)C1CCC(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	257485296	MONAHUOUARCHLM-KVKXYOEFSA-N	316.394	0.185	30	1	DCEF	endogenous,in-man
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	238754274	OSZSQEMQQWSUGG-ANCINPQNSA-N	324.373	0.829	30	1	DCEF	
COc1ccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)cc1	166323702	JIZRZIAYUZMNRF-LBPRGKRZSA-N	302.334	0.625	30	1	DCEF	
CCN(CC)CCNc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-]	100916769	XSEJTAJPTCUGEI-UHFFFAOYSA-N	301.350	0.732	30	1	DCEF	
COc1ccc2c3c1O[C@@H]1[C@@H](O)[C@@H]4O[C@@H]4[C@@H]4[C@H](C2)N(C)CC[C@]314	102293120	YKKBRPZURSPTDO-BUQWZVBFSA-N	315.369	0.712	30	1	DCEF	
COC(=O)C1=C[C@@H]2[C@H](O)C(C)(C)C[C@]23[C@@H]1COC(=O)[C@]31CO1	2356657721	QXOPBRYZTGAOAU-DQMBGJNHSA-N	308.330	0.435	30	1	DCEF	
N#Cc1c(N)nc2c3c1NC(=O)[C@@H](C(N)=O)[C@@H]3c1ccccc1O2	31871709	BTBFYWGLFXMTEP-MWLCHTKSSA-N	321.296	0.827	30	1	DCEF	
N#Cc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1C(F)(F)F	586887392	FHYNBJGOPGWGKU-NXEZZACHSA-N	301.224	0.840	30	1	DCEF	
CCCCCCCCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1=O	95587985	QZPRVMUFZVPCKI-ZOBORPQBSA-N	303.399	0.023	30	1	DCEF	
N#CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1	82065698	QDYXWUFGMGEPIT-CYBMUJFWSA-N	309.329	0.457	30	1	DCEF	
C=C1CCC(=C(C)C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356445211	YOZQMZVYGFZOLZ-RDGWLKQMSA-N	314.378	0.248	30	1	DCEF	
C[C@]12C3=CC(=O)OC[C@]34O[C@@H]4[C@H]3OC(=O)[C@](C)(CC[C@@H]1O)[C@H]32	2356668354	NQJYNKRAHIYEGW-DROGQQTCSA-N	306.314	0.330	30	1	DCEF	
C[n+]1cccc(COc2ccc(/C=N/NC(=N)NO)cc2)c1	26828929	AVEFZFZUBHRTEX-RQZCQDPDSA-N	300.342	0.927	30	1	DCEF	
C=C[C@@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	141238722	SUXYTSNUWGRMRJ-WFRTYICKSA-N	316.350	0.198	30	1	DCEF	
O=C(Cc1nnn(C23CC4CC(CC(C4)C2)C3)n1)ONCCO	45394242	FBDOOKDJZHDUGM-UHFFFAOYSA-N	321.381	0.181	30	1	DCEF	
C=CCNC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1	2499832	LUFADJKPAREMOT-UHFFFAOYSA-N	301.412	0.341	30	1	DCEF	
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)CC1	2356581930	QKJOREVIVNVECZ-RDGWLKQMSA-N	314.378	0.106	30	1	DCEF	
C=C1[C@H](O)[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)O)CC[C@H]1O	2356728346	GZVVHHXNPRBBSD-DIOULYMOSA-N	322.313	0.813	30	1	DCEF	
COC(=O)C1=C[C@@H]2[C@H](O)C(C)(C)C[C@]23[C@H]1COC(=O)[C@@]31CO1	2356657723	QXOPBRYZTGAOAU-OWWRBYITSA-N	308.330	0.435	30	1	DCEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	72106226	AWYCTLRVOATHCO-SWHYSGLUSA-N	305.378	0.737	30	1	DCEF	
O=C1C=CC2(C=C1)c1cc(O)c(O)cc1[C@H](O)[C@H]1OC[C@@H](O)[C@@H]12	14857633	OUVOMGWEXGEQMR-UGUYLWEFSA-N	316.309	0.454	30	1	DCEF	
O=c1nc(/N=C\N2CCCC2)ccn1[C@@H]1C[C@@H](F)[C@H](CO)O1	52969766	QZWCOWSNHGLTJD-CXSSCSTMSA-N	310.329	0.617	30	1	DCEF	
O=C(O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O	13779366	PFOHNQZTJDQTGP-NSHDSACASA-N	301.210	0.745	30	1	DCEF	
O/N=C/c1ccc[n+](-c2cc(-[n+]3cccc(/C=N/O)c3)on2)c1	45338267	OZCTWFOWXIHSAN-GONBZBRSSA-P	311.301	0.844	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]3[C@]4(C)O[C@@H]4C[C@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	238749698	NJYREWBEYHQTQJ-PEUHNSKGSA-N	322.357	0.964	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@H](O)[C@](C)(O)C3	2356551713	OTXBDIOUMQXGQD-QLJPJBMISA-N	320.297	0.218	30	1	DCEF	
C=C1CCC(=C(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	238771276	YOZQMZVYGFZOLZ-YTQIUSBHSA-N	314.378	0.248	30	1	DCEF	
Cc1ccc([C@H](P(=O)(O)O)S(=O)(=O)CC(=O)NO)cc1	1857614338	BULHMCQXTNNNEM-SNVBAGLBSA-N	323.263	0.092	30	1	DCEF	
C=C1[C@H](O)C[C@H](O)[C@]2(C)CCC3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	2356398340	QHKKFIXQHCDDJC-NMNMXBMNSA-N	322.357	0.870	30	1	DCEF	
CC(=O)N[C@H](COCC[C@H]1CO1)C(=O)NCc1ccccc1	64348797	UBXJGAJVRFTBIK-LSDHHAIUSA-N	306.362	0.613	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)[C@H](C[C@H]12)[C@@](C)(OC(C)=O)C[C@H]3O	2356496618	LYXJKCKFLUJLMJ-JEALQRSYSA-N	324.373	0.948	30	1	DCEF	
C=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1C(N)=NC(=N)N=C1N	71317936	BPDFNYFDGBNFMB-NSHDSACASA-N	323.360	0.628	30	1	DCEF	
COc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C#N)c1	84619818	DTKPPUMQPVCMBK-NSHDSACASA-N	323.374	0.488	30	1	DCEF	
COC1=CC(=O)c2cc3c(c(O)c2C1=O)C[C@@](C)(O)[C@@H](O)C3	13368175	XPLYMMZTNOASBB-BLLLJJGKSA-N	304.298	0.512	30	1	DCEF	biogenic
N#C[C@H]1CC=NN1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	169347556	WCIJKBADKWHCFY-YYVONYOCSA-N	302.378	0.770	30	1	DCEF	
N#Cc1c(N)nc2c3c1NC(=O)[C@H](C(N)=O)[C@H]3c1ccccc1O2	31871711	BTBFYWGLFXMTEP-ONGXEEELSA-N	321.296	0.827	30	1	DCEF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)C[C@H](O)[C@H]21	140989143	BJPFXUIOSIBHJD-VELVYEENSA-N	323.389	0.929	30	1	DCEF	
Cc1c([C@@H](C)O)c2c(n1C)C(=O)C=C(N1CCOCC1)C2=O	26992558	PYLZURJBPYZHMB-SNVBAGLBSA-N	304.346	0.982	30	1	DCEF	
O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)NO	103266733	VAYCVTPYHJZASS-UHFFFAOYSA-N	312.347	0.897	30	1	DCEF	
O=C1C=C[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	7998770	LDUWNYPCIOVDMF-DJEQLWNISA-N	319.357	0.293	30	1	DCEF	
COC(=O)c1ccc(N)c(C#C[C@@]2(O)CN3CCC2CC3)c1	40403333	YCPYRWFLNCENFJ-QGZVFWFLSA-N	300.358	0.864	30	1	DCEF	
O=C(CCN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)NO	1857750293	MYLDFDGUNUBDTC-OAHLLOKOSA-N	303.318	0.666	30	1	DCEF	
CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N1CCN(CCO)CC1	169324516	VEVYJTZMKLBZCY-FHBNFOJPSA-N	322.369	0.327	30	1	DCEF	
CN1C(=O)C2=CC(=O)C(C)(C)O[C@]2(O)c2ccc3c(c21)OCO3	2356784845	QKCLNULBUXINJN-MRXNPFEDSA-N	317.297	0.841	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120417	FLXYFXDZJHWWGW-FBRBKTQXSA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
CC(C)(C)CC(=O)N[C@@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1	14948917	NDRBHVJNRCDZKJ-QMVSFRDZSA-N	318.421	0.782	30	1	DCEF	
C=C1C(=O)[C@H](OC(C)=O)C=C(C)[C@H](O)[C@H](O)[C@@H]2[C@@H]1C[C@@]2(C)CO	2356566272	XXGBCFDTQQQLPZ-WPDJSKRXSA-N	324.373	0.360	30	1	DCEF	
O=C1C=c2ccccc2=C/C1=C1/NNC(=S)N1Cc1ccco1	104008664	WDIOBSJNOGRWCQ-JQIJEIRASA-N	323.377	0.530	30	3	DCEF	
CC(C)(C)OC(=O)N[C@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1	14948910	QOIMMXHELQXMLS-BNDIWNMDSA-N	320.393	0.755	30	1	DCEF	
CCOC(=O)[C@]1(N)CSC2=C1C(=O)c1cccnc1C2=O	27987717	REGXKNVFSNWDDI-AWEZNQCLSA-N	304.327	0.722	30	1	DCEF	
CC(C)N1CCN(CCNCC(=O)N2CCC[C@@H]2C#N)C1=O	42921789	KLJSOYITKAKIOU-CYBMUJFWSA-N	307.398	0.237	30	1	DCEF	
N#Cc1nc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c2nc1C#N	587267848	HFHCVBGFJNEJME-UHFFFAOYSA-N	307.233	0.649	30	1	DCEF	
O=C(NCCS(=O)(=O)O)[C@H](CS)Cc1ccccc1	5493112	BBZZLTVAUKZPJI-NSHDSACASA-N	303.405	0.779	30	1	DCEF	
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@@H]2C(C)C	13555820	SEYBCQCNILYQAU-LLVKDONJSA-N	309.391	0.936	30	1	DCEF	
COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O	14613585	PMHCAQUSIVAZPO-WBMJQRKESA-N	318.281	0.229	30	1	DCEF	biogenic,in-vitro
C[S+](C)CCC(=O)Nc1ccc(OC[C@H](O)CO)cc1	26993983	AUFGXIWRQRTZQQ-GFCCVEGCSA-O	300.400	0.625	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@@H]4O[C@@H]4[C@]3(C)[C@@H](OC(C)=O)[C@H]12	257551171	UBKAHVHWYYAPTL-SVPNJWHOSA-N	322.357	0.820	30	1	DCEF	
CN1C(=O)N(CC(=O)NO)C(=O)[C@]12CCCc1ccccc12	1857552197	MTYYEUYVHBTXJY-OAHLLOKOSA-N	303.318	0.618	30	1	DCEF	
C=CC(C)(C)[C@H](C=C(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356617299	XHAYFIUIJVKIEL-GHRCFYLDSA-N	316.394	0.350	30	1	DCEF	
Cc1ccc(C#CC[C@H](NCP(=O)(O)O)c2nn[nH]n2)cc1	29314623	KYOJNFRRZKXOFH-LBPRGKRZSA-N	321.277	0.716	30	1	DCEF	
CC#CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	1911586174	XZAJKQWMZUIALA-KWRZAIAESA-N	320.341	0.587	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(C)=O)C1=N	40504667	ZVUQVTATUIFMAN-VIFPVBQESA-N	316.317	0.865	30	1	DCEF	
N#C[C@H]1CC=NN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1	28382469	SRHWMQYFUXFQGA-SNVBAGLBSA-N	317.309	0.102	30	1	DCEF	
O=C(O[C@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@@H](O)OCC[C@H]21)c1ccccc1	2356421281	DSULJBKRAXBVRH-DTHCGKTHSA-N	306.314	0.327	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]1[C@@H]3N1C	34383357	FOELQKWZMAGDEK-JPFZJEPPSA-N	316.317	0.064	30	1	DCEF	
C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@@H]1[C@@H](O)CC(C)=O	49035094	KRJJHEXPFIEQEN-HQRZJTNHSA-N	308.330	0.729	30	1	DCEF	
NC(=O)c1cc[n+](CCCC[n+]2cccc(/C=N/O)c2)cc1	45389141	IGEKPTYBSNVJOR-LDADJPATSA-P	300.362	0.649	30	1	DCEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	238759230	ROZRLLOAWQAIAR-ZBUGIYPBSA-N	324.373	0.804	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(C=O)[C@]1(C)[C@@]21CO1	27655597	DJQLPWGJZFWEOK-OGDJNORSSA-N	322.357	0.761	30	1	DCEF	
CC1=CO[C@@]2(CC[C@@]34OC(=O)[C@@H]2[C@]3(O)OC(=O)C=C4C)C1=O	40975178	NXSJMBWUYLXNQM-PUPMMZHASA-N	306.270	0.126	30	1	DCEF	
Cc1ccc2nc(C)n(-n3c(O)cc(N)c(C#N)c3=O)c(=O)c2c1	84713710	OCAUQKGIYXBBAG-UHFFFAOYSA-N	323.312	0.646	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](CO)[C@@]1(C)C(=O)C[C@@H](OC)[C@H]1[C@@H](C)[C@H]2O	2356490963	ARIJIPGGKACXGO-NSCOJIPGSA-N	324.373	0.314	30	1	DCEF	
NC(=O)OCc1c2c(n3c1[C@@H]1C[C@H]1C3)C(=O)C=C(N1CC1)C2=O	102192576	XDFATVWIYLVDKH-JGVFFNPUSA-N	313.313	0.779	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C[C@@H]2[C@H]2C=C1C(=O)O2	2356539785	ACSAPBOZTQYZSV-OYCIBYCLSA-N	322.313	0.653	30	1	DCEF	
COC1=C([C@H](C)O)C(=O)c2c3c(c(OC)c(O)c2C1=O)OCO3	85997653	FKFVVSKLOJJFIU-YFKPBYRVSA-N	322.269	0.790	30	1	DCEF	
O=c1nc(/N=C\N2CCCC2)ccn1[C@@H]1C[C@@H](F)[C@@H](CO)O1	169314912	QZWCOWSNHGLTJD-CTNNEKGLSA-N	310.329	0.617	30	1	DCEF	
C=CCSC[C@H](N)C(=O)N[C@@H](CSCC=C)C(=O)O	238759309	LHULZANLATXLRF-UWVGGRQHSA-N	304.437	0.722	30	1	DCEF	
O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)NO	26504876	SQKJVVHTCNZPPO-CHWSQXEVSA-N	320.345	0.816	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)[C@H](O)CC[C@]3(O)COC(C)=O	2356559407	ARSVQELFNGVTKE-CDSWZMAWSA-N	324.373	0.949	30	1	DCEF	
C=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(C)CC1	2356581932	QKJOREVIVNVECZ-XBORSJSESA-N	314.378	0.106	30	1	DCEF	
COC(=O)[C@H](CCCCN)N[C@@H](C#N)[C@@H](N)Cc1ccccc1	29244459	GQEZCZNIPDHDLS-JYJNAYRXSA-N	318.421	0.709	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@H](C)[C@@H]21	2356392469	COXQDQYOHKNGJS-SMTOPHQSSA-N	324.373	0.804	30	1	DCEF	
CO[C@@]1(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(CO)=CC(=O)[C@H]21	238768637	VZLHZUGEKWONKT-DSFMRAQMSA-N	310.346	0.068	30	1	DCEF	
COC1=CC(=CNNc2nc(=O)cc(C)[nH]2)C=C(OC)C1=O	13125049	YJKPICQMHDMLQL-UHFFFAOYSA-N	304.306	0.522	30	3	DCEF	
C[C@H](C(=O)O)[C@@H](C)NC(=O)[C@H](CC(=O)NO)Cc1ccccc1	36350310	NCRRVZWKRMMUSN-LOWVWBTDSA-N	322.361	0.966	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N	73137980	VRACERXXOWLDMB-UHFFFAOYSA-N	320.744	0.133	30	1	DCEF	
COc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1	169322044	NWMLKGFVVZLZFP-GXDHUFHOSA-N	307.331	0.641	30	1	DCEF	
CC(=O)O[C@H]1C=C[C@@H]2O[C@]2(COC(=O)c2ccccc2)[C@@H]1O	238741052	WDSLWIVFXAGWAV-AYDFFVQHSA-N	304.298	0.843	30	1	DCEF	
N=C(N/N=C(\CN)c1ccccc1)N/N=C(\CN)c1ccccc1	653727920	OHIVDCZHHGPLKK-YHARCJFQSA-N	323.404	0.826	30	1	DCEF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(CO)=CC(=O)[C@@H]21	2356433820	VZLHZUGEKWONKT-DXVFAVDCSA-N	310.346	0.068	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2cccnc2)nc1N	73137976	IFBGVGGWMAMDKA-UHFFFAOYSA-N	320.744	0.133	30	1	DCEF	
CSCCC/C(=N/O)SC[C@@H](N)C(=O)NCC(=O)O	95635837	CRFBBNBNLWWNBP-BMLANZLASA-N	309.413	0.179	30	1	DCEF	in-vitro
COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(N)=S	1031799	AGXNETLQIRTERZ-OVCLIPMQSA-N	303.347	0.826	30	1	DCEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@]12O	238778931	YNNAMINCIGZEMU-OXFJAODRSA-N	324.373	0.948	30	1	DCEF	
CCOC(=O)c1[nH]c2c(c1CO)C(=O)C(N1CC1)=C(C)C2=O	13558557	CPYOKICVVBBAPZ-UHFFFAOYSA-N	304.302	0.652	30	1	DCEF	
O=C1CNC(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	28636768	RZXGVZHEESSSHH-OAHLLOKOSA-N	314.322	0.051	30	1	DCEF	
CC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116485988	DCNKUIRYHWWNCZ-HWKANZROSA-N	316.313	0.771	30	1	DCEF	
NC(N)=Nc1ccc2c(c1)C(=O)c1cc(N=C(N)N)ccc1C2=O	28465116	ODSIVZAFRQZAQI-UHFFFAOYSA-N	322.328	0.272	30	1	DCEF	
N#Cc1c(N)nc2c3c1NC(=O)[C@@H](C(N)=O)[C@H]3c1ccccc1O2	31871713	BTBFYWGLFXMTEP-GXSJLCMTSA-N	321.296	0.827	30	1	DCEF	
CS(=O)(=O)/N=C(\O)[C@@H](N)CCSCCCCC(=O)O	96928964	XOMHYJQIPCZNQH-QMMMGPOBSA-N	312.413	0.608	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)C[C@@H]2OC(=O)C[C@H]2[C@H]2C=C1C(=O)O2	2356539783	ACSAPBOZTQYZSV-CLBLTOBOSA-N	322.313	0.653	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@H](O)[C@@H]12)[C@@](C)(O)CC[C@H]3OC(C)=O	2356567269	NPTBZGXGBKTMNY-RFELFPDXSA-N	324.373	0.948	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C(=O)C=C(C)[C@@H]21	2356409062	XJKBWSJUIBULHX-HLUFSKSISA-N	320.341	0.932	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)C[C@@](C)(O)C1	5882557	LRHFZXBVDMVFCW-BZNIZROVSA-N	304.298	0.982	30	1	DCEF	biogenic
CC(=O)NCSC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	28565795	FYDFZAUOHVWJSK-GARJFASQSA-N	316.402	0.382	30	1	DCEF	
CCCCCCCNC(=O)CNC(=O)[C@H](O)C(C)(C)CO	96917912	NCDDZLDUHZWLOT-ZDUSSCGKSA-N	302.415	0.569	30	1	DCEF	
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])c1	169319627	APHGYIMIVVNYRU-UKTHLTGXSA-N	322.302	0.541	30	1	DCEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O	238767373	IPVKWDJQQALEDL-HWPZZCPQSA-N	320.297	0.688	30	1	DCEF	
C=C(C)[C@@H]1C[C@H](O)[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@](O)(CO)C[C@@H]3O	2356496676	XVCPEZQLCJCIEA-LVAPTWPYSA-N	324.373	0.050	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](OC(C)=O)[C@@]1(O)CCC(=O)[C@]21C	2356383792	YWPLPXUKTKBCMU-FESDDOHESA-N	308.330	0.910	30	1	DCEF	
N[C@@H](C[C@H]1C=C(NNc2ccccn2)C(O)=CC1=O)C(=O)O	100030966	AZUQIXJQZOMXAS-IUCAKERBSA-N	304.306	0.325	30	1	DCEF	in-vivo
COc1ccc(C(=O)N2CCn3nc(C(=O)NO)cc3C2)cc1	145411275	VUTVKRYRMPECRO-UHFFFAOYSA-N	316.317	0.667	30	1	DCEF	
O=C(N=CNO)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12	377810358	PXXKSMRIHHYQMC-UHFFFAOYSA-O	307.677	0.531	30	1	DCEF	
COC1=CC(=O)C2=C(O)[C@@H](CO)C(=CC(C)=O)C(O)=C2C1=O	2356557445	OSLGKBBUHOCEMY-QMMMGPOBSA-N	306.270	0.430	30	1	DCEF	
COC1=C([C@@H]2OC(=O)C[C@H]2O)C(=O)c2cccc(O)c2C1=O	85953394	LXJWPFSGFDYWTP-XLKFXECMSA-N	304.254	0.348	30	1	DCEF	
CCCN(CCO)CC(=O)Nc1cc(N)c(C#N)c(OCC)n1	14960111	YONROWXRHUCUPV-UHFFFAOYSA-N	321.381	0.577	30	1	DCEF	
C=CCN(C)C(=O)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CN)nn1	2356843928	NQTUAZDBHPGROL-AEGPPILISA-N	318.425	0.092	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	5166580	HTHUXYNZHYFQJD-LXTWKHFZSA-N	320.341	0.884	30	1	DCEF	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1F	14946066	GLWRDMJBAPKBEG-LLVKDONJSA-N	304.343	0.942	30	1	DCEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@H](O)[C@@H]1O	2356597851	WQLLDCALTBJZIM-LCGIIJARSA-N	306.314	0.087	30	1	DCEF	
COC1=C[C@H]2[C@H]([C@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	253714027	YDSWKUKAKUOCTE-AMIWMEJNSA-N	304.298	0.024	30	1	DCEF	
C=C(C)CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1n1nc(C)cc1C	618015171	VZPSWMDRCKDSDX-SGMGOOAPSA-N	318.381	0.314	30	1	DCEF	
C[C@@H]1C[C@H]2O[C@@]34C(=CC(=O)C=C3NC(=O)[C@]4(C)C1=O)CC[C@H]2O	2356325684	QBBKKZZMOITPHB-DMDPPRLTSA-N	317.341	0.403	30	1	DCEF	
CC(=O)N1CCN(c2nc(C#N)nc(NCC(C)C)c2N)CC1	40409265	ZXQICUPPYQSPMO-UHFFFAOYSA-N	317.397	0.667	30	1	DCEF	
CN(C)/C=N/c1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])CO2	18191497	MJTMGVPPPCFPSV-RIYZIHGNSA-N	308.294	0.908	30	1	DCEF	
CC(C)(C)N1C(=O)[C@@H]2CC=C3C(=O)[C@H]4O[C@H]4[C@@H](O)[C@H]3[C@H]2C1=O	7998699	XKNIKOXLOGRLET-JAZDEQKSSA-N	305.330	0.043	30	1	DCEF	
CC(=O)O[C@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	14693013	YIFMFXZUYBFVFL-LKCSHLFESA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CN)[C@H]12	26492216	PPCIVGIVKWXAQF-HFBAUZLLSA-N	319.357	0.756	30	1	DCEF	
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@H]3CC(=O)C[C@@H](C)[C@@]32O)C1=O	32237140	KDQNKMYEHUZPDZ-BULQLVABSA-N	306.358	0.531	30	1	DCEF	biogenic,in-vitro
C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)[C@H](C)C(=O)O	36350311	NCRRVZWKRMMUSN-GVXVVHGQSA-N	322.361	0.966	30	1	DCEF	
CN1[C@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	169323309	JEJREKXHLFEVHN-YNVUNTRASA-N	319.357	0.022	30	1	DCEF	
CN(C)CCC/N=C\c1c(O)nc(=O)n(Cc2ccco2)c1O	1779595643	SGPDNVUUSJJXFT-SXGWCWSVSA-N	320.349	0.666	30	1	DCEF	
CS(=O)(=O)OC[C@H]1CN(S(C)(=O)=O)c2cc(O)ccc21	1645440	MGSFQEKQIZNGMP-MRVPVSSYSA-N	321.376	0.232	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)CC(C)=C1C(=O)C=C(COC(C)=O)[C@H]12	2356331823	RUNZKQMPDVGJMW-CAPXZKIUSA-N	318.325	0.854	30	1	DCEF	
N=C(N)CC=NC(=O)c1cc(NC(=O)[C@H]2CCC(=N)N2)c[nH]1	2356705885	HTJZSTYHLRMMDC-MRVPVSSYSA-N	303.326	0.220	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257416763	FLXYFXDZJHWWGW-KLOLGFOXSA-N	316.394	0.494	30	1	DCEF	endogenous,in-man
CC(=O)O[C@H]1[C@@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@H]1O	85909125	QSGQMXJNFWYWMM-HOUZQUGISA-N	321.329	0.530	30	1	DCEF	in-man
O=C1C(OCc2ccc(Cl)cc2)=C(O)O[C@@H]1[C@@H](O)CO	101352244	BHRHVPHNBOLLNW-GXSJLCMTSA-N	300.694	0.905	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3[C@@H]([C@H](O)[C@@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356652968	WCZBMGWSWYHCAA-ISUJKZOXSA-N	322.357	0.724	30	1	DCEF	
O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2nccnc21	138896991	CKYMGSCCQMIUAP-UHFFFAOYSA-N	322.752	0.228	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@@H]4O[C@@H]4[C@]3(C)[C@H](OC(C)=O)[C@@H]12	257551172	UBKAHVHWYYAPTL-TYVBPBNGSA-N	322.357	0.820	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@@H]12	2356566771	TZMZJECBPUPKOW-DNXCCXQZSA-N	324.373	0.804	30	1	DCEF	
CC(=O)O[C@H]1CO[C@](F)(C#N)[C@H](OC(C)=O)[C@H]1OC(C)=O	95921488	TVLDSZTUKGEGGQ-NNYUYHANSA-N	303.242	0.001	30	1	DCEF	
N#C[C-]1C(N)=NC(=S)[C@H](C(N)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1	169689875	GFXBIACOOHWJOW-ZJUUUORDSA-N	316.322	0.576	30	1	DCEF	
O=C(O)CCCCCOc1cccnc1/C=N/NC1=NCCN1	1633370	MKLJXBBEEBEVAH-YBFXNURJSA-N	319.365	0.988	30	1	DCEF	
N/C(=N\O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1	28872325	XWDHQIOGPKVDDQ-OWOJBTEDSA-P	313.361	0.421	30	1	DCEF	
COC[C@H]1CCCN1C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N	40913913	HNNVETJNGHJPTM-MJBXVCDLSA-N	322.409	0.246	30	1	DCEF	
CC(C)C[C@H](NC(=O)c1ccnc(N(C)C)c1)C(=O)NCC#N	82061399	NWCLAQNKLTYTLR-ZDUSSCGKSA-N	317.393	0.932	30	1	DCEF	
COC(=O)[C@H](CS)NC(=O)c1cc(OC)c(O)c(OC)c1	82149780	AOHNILQDQCYHDK-QMMMGPOBSA-N	315.347	0.611	30	1	DCEF	
CC1=C(N2CC2)C(=O)C(CCCOC(N)=O)=C(N2CC2)C1=O	101261279	TZUXNDYWRSUPJS-UHFFFAOYSA-N	305.334	0.173	30	1	DCEF	
N#Cc1cc(Br)c2[nH]c([C@H](O)[C@H](O)CO)nc2c1	586894319	ZZCHQWBOHXHQOL-PSASIEDQSA-N	312.123	0.584	30	1	DCEF	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NO)cc1	13801706	FRNDBEYBKGOTNX-NSHDSACASA-N	300.336	0.354	30	1	DCEF	
O=c1nc(/N=C\N2CCCC2)ccn1[C@@H]1C[C@H](F)[C@@H](CO)O1	169314917	QZWCOWSNHGLTJD-XCWREEFDSA-N	310.329	0.617	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C[C@H]2[C@H]2C=C1C(=O)O2	2356539782	ACSAPBOZTQYZSV-CIUWOOOASA-N	322.313	0.653	30	1	DCEF	
CC(=O)N[C@H](COCC[C@@H]1CO1)C(=O)NCc1ccccc1	58563847	UBXJGAJVRFTBIK-HUUCEWRRSA-N	306.362	0.613	30	1	DCEF	
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(C(N)=NO)cc1	653805825	RBYYNKXVWWWJOY-JTQLQIEISA-N	324.337	0.852	30	1	DCEF	
C#CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F	2356295975	ZFCDVCGVAXFNMW-GJZGRUSLSA-N	317.364	0.827	30	1	DCEF	
N#C[C-]1C(N)=NC(=S)[C@@H](C(N)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1	169689874	GFXBIACOOHWJOW-NXEZZACHSA-N	316.322	0.576	30	1	DCEF	
CC[C@@]1(C)NC(=O)N(NC=C2C=C(OC)C(=O)C(OC)=C2)C1=O	103919123	NEEHWOUYROCWFT-OAHLLOKOSA-N	321.333	0.739	30	3	DCEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2	40395181	GNOUIXMFVXQSID-WCLIEKAYSA-N	321.396	0.978	30	1	DCEF	
C[C@@H]1C[C@H]2OC(=O)[C@@H](CN(C)C)[C@H]2[C@H](O)[C@]2(C)C(=O)C=C[C@@H]12	169322499	MNSLDZJDECBGBQ-CPAPEZDKSA-N	307.390	0.868	30	1	DCEF	
CNC/C(O)=N/S(=O)(=O)c1nc2ccc(O)cc2s1	27198182	IOCHAGJKMZSJCF-UHFFFAOYSA-N	301.349	0.867	30	1	DCEF	
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@H]4[C@H](C2)N(C)CC[C@]314	140888806	CZFLZQNGKYPMPO-JUMMMITESA-N	313.353	0.921	30	1	DCEF	
N#Cc1nc(N2CCOCC2)[nH]c(=Nc2ccc(F)cc2)n1	1857766760	VSVZDJHBJJEDIL-UHFFFAOYSA-N	300.297	0.884	30	1	DCEF	
CO[C@H]1CC(=O)C=C[C@@]1(O)c1cc(=O)c2c(O)cc(O)cc2o1	14680728	QCUVZXMNVYCAAJ-BBRMVZONSA-N	318.281	0.936	30	1	DCEF	biogenic
COc1c2c(cc3c1OCO3)[C@]13CCN(C2)[C@@H]1C[C@H](O)[C@H]1O[C@H]13	238764572	HHEOZJCKMANJQV-TZNZZTCVSA-N	317.341	0.782	30	1	DCEF	
N/N=C1/C2CN3CCN(C2)CC1(c1ccc([N+](=O)[O-])cc1)C3	5542063	ONFJPDDOPCLAIT-VKAVYKQESA-N	301.350	0.408	30	1	DCEF	
CCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO	45354024	MJPAIGFBKXBHSC-MMQHEFTJSA-N	319.361	0.606	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	257671186	YIFMFXZUYBFVFL-XYARUCEZSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	2356654138	OSZSQEMQQWSUGG-CKBQDXCESA-N	324.373	0.829	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2nc(COC(C)=O)n3c2C1=NCC3	28710324	GFNRYRCRSWEMQB-UHFFFAOYSA-N	316.317	0.355	30	1	DCEF	
C/N=C(/NC#N)NCCCn1nc(-c2ccccc2)ccc1=O	27208597	WDTNTQRNRCZODV-UHFFFAOYSA-N	310.361	0.946	30	1	DCEF	
C[C@@H]1NC(=O)C(=C(O)[C@H]2[C@H]3C[C@@H](O)C(=O)C[C@H]3C=C[C@H]2C)C1=O	2356800631	QESOYLZLBJPMRG-WJEOCHJQSA-N	319.357	0.664	30	1	DCEF	
COC1=CC(=O)[C@H](O)[C@@]2(C)Oc3cc(C)cc(O)c3C(=O)[C@@]12O	82123125	TTWJBJFXBDPUND-IMJJTQAJSA-N	320.297	0.239	30	1	DCEF	
C=C(C)[C@H]1CCC(=C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356649352	JPZGUGYVOUXHEX-QGRVMZGNSA-N	314.378	0.104	30	1	DCEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@@H]3O)C1=O	40812546	IJABTAOJFHPULW-QMMMGPOBSA-N	320.301	0.820	30	1	DCEF	
C/N=C(\C#N)[C@@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426665	ANNWXNCINGFEPI-FUXMZZFESA-N	300.270	0.860	30	1	DCEF	
C=C1O[C@](O)([C@H](OC)[C@@H](O)CC2CC(=O)NC(=O)C2)C[C@@H]1C	2356318477	TUZYQLKSYZCKIA-XMOLRETNSA-N	313.350	0.064	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	255979523	IRXDUBNENLKYTC-UHHWVPJJSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34245458	FLXYFXDZJHWWGW-NHOPFSRNSA-N	316.394	0.494	30	1	DCEF	in-man
CC(C)C[C@H](NC(=O)[C@@H]1CSC(=S)N1)C(=O)NCC#N	82065045	YLAJNAIWMPJCRM-IUCAKERBSA-N	314.436	0.147	30	1	DCEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@H]3OC(N)=O	3923465	HAVQEGFYIHKRBD-SSDOTTSWSA-N	302.290	0.392	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](C=O)[C@H]12	2356380185	UWFZZWKKSVZEOY-IENIQKOJSA-N	322.357	0.520	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCNCC2=O)[C@@H]1O	26278098	VFBXXCMLROOOBM-CABCVRRESA-N	301.346	0.563	30	1	DCEF	
C#CC=C[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@H](O)C[C@H]1O	2356801679	RPYIBYCAUZMRCA-IBPCWRJOSA-N	312.362	0.148	30	1	DCEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Br	13763172	PWHJRANRUUKGBX-UHFFFAOYSA-N	320.168	0.266	30	1	DCEF	in-vivo
CC(=O)O[C@@H]1[C@@H]2O[C@@H]2C2=C[C@]3(O)OC[C@]4(C)O[C@]34C[C@@]2(C)[C@H]1C	2356456485	GNZBYFOSVVLSLN-VNRUIASTSA-N	322.357	0.918	30	1	DCEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@]1(C)O[C@@H]1CC=C(C)CO	2356582976	DHZSMWTYZOKPSK-DGXTUMSLSA-N	312.362	0.351	30	1	DCEF	
CC1=C(N2C[C@H]2C)C(=O)C(CCOC(N)=O)=C(N2C[C@@H]2C)C1=O	100977560	IABQUQVYSFPPLT-TWWLNDMRSA-N	319.361	0.560	30	1	DCEF	
Cc1nc2ccc(C#C[C@](C)(O)CO)cc2n1-c1ncnc(N)n1	103249624	XFZMSTKVAOPBGR-INIZCTEOSA-N	324.344	0.196	30	1	DCEF	in-vitro
CC(=O)OC[C@@]12[C@H](C=C(C)C[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@]12CO2	2356859296	STALRVVTTNCRSI-DPNXGZFNSA-N	324.373	0.554	30	1	DCEF	
N[C@@H](C(=O)NO)C(=O)NCc1cccc(Oc2ccccc2)c1	35269841	BVSVXBURNCHYKK-CQSZACIVSA-N	315.329	0.928	30	1	DCEF	
CN(O)C(=O)CS(=O)(=O)[C@@H](c1ccccc1)P(=O)(O)O	1857553070	RLGGVWUVXOODIC-JTQLQIEISA-N	323.263	0.125	30	1	DCEF	
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)[C@H]2O	13555870	XCUBKEQRGYZFLP-JTQLQIEISA-N	311.363	0.008	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@]21CO1	5767474	YIFMFXZUYBFVFL-OINWIYPRSA-N	324.373	0.554	30	1	DCEF	
N#CCNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)N1CCOCC1	82064846	UOPZVTVGLLONGG-UHFFFAOYSA-N	318.289	0.321	30	1	DCEF	
CC1=C2OC(=C3C(=C1)C(=O)C[C@H]3O)C=CC1=C2[C@@H](O)[C@H](O)C=C1	238731231	VPDFVEQQVCSZJG-NDGTYSDOSA-N	312.321	0.963	30	1	DCEF	
C=CCn1c(=O)[nH]c2nc3cc(NC(C)=O)ccc3nc2c1=O	6733119	DHLLOBRKXGWYCR-UHFFFAOYSA-N	311.301	0.777	30	1	DCEF	
CC(C)C[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)NO)C(=O)NO	84724061	SQLBFYPBEOGVSM-UWVGGRQHSA-N	318.374	0.126	30	1	DCEF	
C=CCSc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	1678414	RVPKHBQARGEZAM-DJLDLDEBSA-N	323.378	0.327	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](CO)[C@H]21	137399616	JZABCHJIEAEUQW-YJEUUXNWSA-N	322.357	0.581	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1	103288681	YUTAFQVKXLDYFG-XMEMRUQMSA-N	314.378	0.106	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](O)(COC(C)=O)CC[C@H]1O	138547777	ARSVQELFNGVTKE-BUJMLFLGSA-N	324.373	0.949	30	1	DCEF	
C[C@@H](O)[C@H](NC(=O)[C@H](CS)Cc1ccsc1)C(=O)O	169325695	WHFDDNQNFTUOGJ-JEZHCXPESA-N	303.405	0.787	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	96929784	DCPZHDYUXBYXIR-QCAZCHCXSA-N	322.357	0.868	30	1	DCEF	
C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCCC1	28816311	JPDZLQLTXXLIRW-AJNGGQMLSA-N	318.421	0.880	30	1	DCEF	
NS(=O)(=O)c1cccc2c1C(=O)C=C(SCCO)C2=O	96914782	BQQVVCQHRODTFK-UHFFFAOYSA-N	313.356	0.322	30	1	DCEF	
Cc1ccc(C/N=C2/SC[C@H]3[C@H](O)[C@@H](O)[C@H](CO)N23)cc1	1772642902	OQKAJSISJYTPFE-PTRXRCKUSA-N	308.403	0.365	30	1	DCEF	
N#C[C@@H]1CC=NN1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	36350317	WCIJKBADKWHCFY-SYHMHZHXSA-N	302.378	0.770	30	1	DCEF	
CN1C(=O)C(/C=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	103235909	FHYHBEPMHRUZKF-VGOFMYFVSA-N	319.277	0.659	30	1	DCEF	
COC(=O)[C@@H]1CCCNN1C(=O)[C@@H](CC(=O)NO)CC(C)C	26819279	JMNSYQVLGRFSQE-MNOVXSKESA-N	315.370	0.213	30	1	DCEF	
CCCC[C@H](N)C(=O)N(O)CCC(=O)NCCc1ccccn1	13588307	WGVAKLYZFCFREP-AWEZNQCLSA-N	322.409	0.866	30	1	DCEF	
C/C(=N/NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)n1	17063375	AKMAMTPCEONUFQ-NFKAIRTRSA-N	309.424	0.196	30	1	DCEF	
COC1=CC(=O)/C(=C/NN2C(=O)CSC2=S)C(OC)=C1	33848984	LDYHWLWYXKCYHJ-YVMONPNESA-N	312.372	0.879	30	3	DCEF	
N#C[C@@H]1CCCN1C(=O)CNC[C@@H](O)COc1ccccc1	207361838	IRTKELPEZOBDMX-UONOGXRCSA-N	303.362	0.530	30	1	DCEF	
NC(=O)c1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	23746201	CJUMIGLGEQTHNQ-UHFFFAOYSA-O	301.282	0.620	30	1	DCEF	
Cc1cc(=O)n(C)c(=O)n1CCCCn1ccnc1/C=N/O	1857585015	SSJOJPYYWZJRIQ-MHWRWJLKSA-N	305.338	0.340	30	1	DCEF	
C#CCN(C)C(=O)[C@H]1CCCN1C1(C(=O)NC)CCCCC1	2356290710	ZYKZQPVKERIRQR-CQSZACIVSA-N	305.422	0.991	30	1	DCEF	
CC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(N2CC2)=C(C)C1=O	28014256	NQZOVFCHRAVETO-SECBINFHSA-N	301.302	0.860	30	1	DCEF	
O=P(O)(O)CN[C@@H](CC#Cc1ccccc1)c1nnn[nH]1	13779363	AWWVJFGCYBSRKO-NSHDSACASA-N	307.250	0.407	30	1	DCEF	
CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NS(=O)(=O)c1ccccc1C#N	2356309119	BPJWEMNBKFUPAG-HBJVGIJOSA-N	324.358	0.018	30	1	DCEF	
C/N=C(/NC#N)NCCCCn1nc(N2CCCC2)ccc1=O	27213595	UCUSKJBHWVUMFO-UHFFFAOYSA-N	317.397	0.270	30	1	DCEF	
CC#CCOc1ccc(C[C@]2(C(N)=O)C[C@@H]2C(=O)NO)cc1	29135021	XSYMYTAWKURPCI-CJNGLKHVSA-N	302.330	0.628	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@H](O)[C@H]12	2356287960	SRKZJEFGEZRGMH-QJMQXXHYSA-N	310.346	0.558	30	1	DCEF	
CC(=O)O[C@@H]1[C@H]2O[C@H]2C2=CC3=N[C@H](O)[C@@]4(C)O[C@@]34C[C@]2(C)[C@H]1C	95635597	SBGVOJKUHUEKNQ-AZUOMHNTSA-N	319.357	0.972	30	1	DCEF	in-vitro
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1CO	13757532	FNNAWUICVKPYBK-XQQFMLRXSA-N	300.399	0.439	30	1	DCEF	
N#Cc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)cc1	2356744974	SZHLXVAXEREZIJ-MWDXBVQZSA-N	323.352	0.961	30	1	DCEF	
CN(O)C(=O)CC[C@H](NC(=O)c1ccccc1)P(=O)(O)O	299821023	DIHZMVOBBRRTTG-SNVBAGLBSA-N	316.250	0.548	30	1	DCEF	
C#CC[C@@H](CO)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1	13649011	VANVOYAFOPLHFS-HZMBPMFUSA-N	324.327	0.512	30	1	DCEF	
CCOC(=O)[C@H](C=O)[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963513170	ZIKYYUVEULILOZ-SUNKGSAMSA-N	321.329	0.719	30	1	DCEF	
CN1CC[C@]23[C@H]4C5=CC=C(O)[C@@H]4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5=O	1857618223	WUUJGKKQNRTQQU-OXYQUERNSA-N	301.342	0.572	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)C(=C)[C@@H]1C[C@H](O)[C@@H](COC(C)=O)[C@H]21	2356744093	BTSLTOSSMGTNJN-FGBMJVKNSA-N	322.357	0.581	30	1	DCEF	
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)N(CC)CC)C1	6594085	KPTAHTDOOMBOTQ-LBPRGKRZSA-N	303.428	0.587	30	1	DCEF	
C[C@@H](C(N)=O)N1C(=O)[C@H](CC(=O)NO)Sc2ccccc21	29246923	YXBYJUJBZWKXTN-XVKPBYJWSA-N	309.347	0.263	30	1	DCEF	
CN1C(=O)/C(=C(O)\C=C\C=C\C=C\C=C\C(=O)O)C(=O)[C@@H]1CO	155486598	KGHUYCPNFGCGNA-FFELJSGXSA-N	319.313	0.510	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](CO)[C@@]1(C)C(=O)C[C@@H](OC)[C@H]1[C@@H](C)[C@H]2O	2356490962	ARIJIPGGKACXGO-LZLRDVNNSA-N	324.373	0.314	30	1	DCEF	
CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C	26294368	CJQLPOBRKZCBHK-VXGBXAGGSA-N	315.414	0.821	30	1	DCEF	
CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	100229736	STECJAGHUSJQJN-MTNOIQHXSA-N	303.358	0.918	30	1	DCEF	biogenic,world
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1	103241546	OYKDECMLAVKBFF-DRZSPHRISA-N	306.297	0.927	30	1	DCEF	
CC(=O)OCCOCNC(=S)N/N=C(\C)c1cnccn1	5811904	CCHVWXQYTLNSJM-CXUHLZMHSA-N	311.367	0.202	30	1	DCEF	
C/N=C(\NC)NCCNS(=O)(=O)c1cccc2cnccc12	27524312	NSCWYJWMFWUKHU-UHFFFAOYSA-N	321.406	0.308	30	1	DCEF	
O=C(C1=CC=C(O)[C@@]2(O)OC[C@H](CO)N=C12)c1ccccc1	27559497	NPIQXEZUPPJKDD-MEDUHNTESA-N	301.298	0.772	30	1	DCEF	
CC(C)C[C@H](NC(=O)c1cccc(CN)c1)C(=O)NCC#N	33980840	NOGOTMIFGGUPTB-AWEZNQCLSA-N	302.378	0.930	30	1	DCEF	
CN1[C@H]2C[C@H](C(=O)O[C@@](O)(CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	238739800	CMVHOLZLFLESKY-SLVOYVPQSA-N	319.357	0.227	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@@H]1O	257525383	QSGQMXJNFWYWMM-GPRLLCNNSA-N	321.329	0.530	30	1	DCEF	endogenous,in-man
C=C1C[C@]2(C[C@@H]3[C@@H]1CC[C@@]3(C)O)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356324699	JTXJEPXSEBPJMI-DKOWLTLUSA-N	306.358	0.772	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(COC(C)=O)=CC(=O)C3=C(C)C[C@@H](O)[C@@H]12	2356331825	RUNZKQMPDVGJMW-MPESAESLSA-N	318.325	0.854	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N\N)CC[C@@]3(O)[C@H]1C5	27740163	VOFTYIFRRWVMOO-YKKXUTDFSA-N	315.373	0.491	30	1	DCEF	
NC(=S)N/N=C1\CCNc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]	96908456	XTTIIOBHBBXUNL-NTUHNPAUSA-N	310.295	0.856	30	1	DCEF	
CC(C)(C)c1nc(-c2nc[nH]n2)c2c(N)c(C#N)c(=N)nc-2[nH]1	473155185	PWYBEDTYUJMQMU-UHFFFAOYSA-N	309.337	0.925	30	1	DCEF	
COC(=O)[C@]12Oc3cccc(O)c3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O	2356740919	UJLVPNBSIOYKAF-GIASVCARSA-N	320.297	0.935	30	1	DCEF	
O=C(CN1C(=O)C2(OCCCCO2)c2cc(F)ccc21)NO	96258363	HDFXHHAPPATYFT-UHFFFAOYSA-N	310.281	0.658	30	1	DCEF	
CCNC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1	13600817	ACLBGAZSKKNXMN-UHFFFAOYSA-N	319.394	0.929	30	1	DCEF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@@]1(C)O[C@@H]21	2356600839	BJPFXUIOSIBHJD-HRSONHQUSA-N	323.389	0.929	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(CC[C@]3(O)[C@H]1C5)CO2	28097356	JEPCLIUXNHCZQU-IDTSGUGQSA-N	315.369	0.945	30	1	DCEF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC(=O)[C@H]1O[C@H]13	238739875	RLKQKAALYZCAEW-WNOSKKOXSA-N	315.325	0.990	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO)CC(=O)C(C)=C[C@H]3O[C@H]1[C@]21CO1	2356701079	SZLJBLLFBMSKCE-ZBURPKILSA-N	322.357	0.762	30	1	DCEF	
C/C(=N\NC(=S)N1CCOCC1)c1nc2ncccc2[nH]1	17257677	NNZPFBFGWYHGIB-RQZCQDPDSA-N	304.379	0.889	30	1	DCEF	
C=CCOC(=O)[C@@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O	136620669	KNVXOURJVLCSHD-RCBQFDQVSA-N	301.298	0.579	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@@H]([C@H](O)[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356462896	IKJNAGNFSBACBO-NQGUKEJFSA-N	322.357	0.724	30	1	DCEF	
C[C@]12CC[C@H](O)[C@]3(C)C(=O)O[C@H]([C@@H]4O[C@@]45COC(=O)C=C51)[C@@H]23	2356723338	FPHTXVPKBSQQAM-SIYNDEMJSA-N	306.314	0.330	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	238758559	WCZBMGWSWYHCAA-PEUAALGKSA-N	322.357	0.724	30	1	DCEF	
CC(C)(C)N1CCN(CCNCC(=O)N2CCC[C@@H]2C#N)C1=O	42920626	IGXRKOKMUWKATC-CYBMUJFWSA-N	321.425	0.627	30	1	DCEF	
CN1C(=O)C(/C=N/c2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	103235865	MGEFWWLXUHPBDI-VGOFMYFVSA-N	304.262	0.964	30	1	DCEF	
C[C@](O)(CO)[C@@H]1CC[C@@]2(C)OC3=C(C[C@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356740523	OPYPWMGWBUCOSQ-IHVJFOCFSA-N	324.373	0.292	30	1	DCEF	
C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN	29046763	GRFLLIUZAGYUSO-HNAYVOBHSA-N	324.380	0.769	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21	238773988	CHLFYHWCCBYJGC-CCINXHDDSA-N	320.341	0.932	30	1	DCEF	
C=C1CC[C@@H](C(=C)C)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356649353	JPZGUGYVOUXHEX-RARVGVHXSA-N	314.378	0.104	30	1	DCEF	
CO[C@@]1(C)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	5976731	NSYLKEYRQBPJBL-ZDUSSCGKSA-N	311.363	0.058	30	1	DCEF	
O=C(CS)NCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1	653705900	AGMWPLZWOLMPIA-UHFFFAOYSA-N	322.365	0.992	30	1	DCEF	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]1[C@H]3N1C	100806060	FOELQKWZMAGDEK-BQHMDITJSA-N	316.317	0.064	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(N)=O)C1=N	40505567	VBFCBKLFZATVJQ-ZETCQYMHSA-N	317.305	0.397	30	1	DCEF	
CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC	95556445	XIVQQGYSZPSBSE-KLOLGFOXSA-N	319.442	0.167	30	1	DCEF	
C#CC[C@](C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCC	169352900	YKKIDWLYKUNJCX-GOEBONIOSA-N	312.410	0.182	30	1	DCEF	
C=CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1	6761182	MVYFXOAZGKWNFA-UHFFFAOYSA-N	315.439	0.731	30	1	DCEF	
COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C	28704399	XIAKBKWZEZOHCU-NEPJUHHUSA-N	301.302	0.777	30	1	DCEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34245460	FLXYFXDZJHWWGW-OLZWRCARSA-N	316.394	0.494	30	1	DCEF	in-man
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@]1(CO1)[C@@H]1C[C@H](O)C(=C)[C@H]21	85689723	UQTXIRRPEBEPIU-UCHHZZTFSA-N	320.341	0.742	30	1	DCEF	
C/N=C(/NNS(=O)(=O)c1ccc(OC)cc1)c1cnccn1	40379824	JSSONXQYAGBTON-UHFFFAOYSA-N	321.362	0.345	30	1	DCEF	
O=C(O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O)OCC[C@@H]12)c1ccccc1	238735815	DSULJBKRAXBVRH-VDXKCRADSA-N	306.314	0.327	30	1	DCEF	
C/N=C(/C#N)[C@@]1(C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426654	ANNWXNCINGFEPI-DCRKVFDESA-N	300.270	0.860	30	1	DCEF	
C#CCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	27305211	YSAKIJWBMZQQHD-BFHYXJOUSA-N	318.329	0.586	30	1	DCEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@@H]12	32302856	HQZIVENARHXQOW-URCSAULMSA-N	322.357	0.868	30	1	DCEF	biogenic,in-vitro
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(C=O)[C@]1(C)[C@]21CO1	5757731	DJQLPWGJZFWEOK-OINWIYPRSA-N	322.357	0.761	30	1	DCEF	
CC(C)(C)[S@](=O)N1C[C@H]2CC(=O)C(CCO)=C2[C@@H]1CCO	61924348	OFRDSKTUHBWYPS-SXUOVDMSSA-N	315.435	0.783	30	3	DCEF	
C[C@@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2CCC3)C1=O	13556188	NDFNXXSIQYWLNF-OZUZKCMBSA-N	315.329	0.997	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(Oc2ccccc2)nc1N	40981181	YGFFSKIGDQNZCG-UHFFFAOYSA-N	306.713	0.918	30	1	DCEF	
CNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@@H]1[C@@H]23	53006587	KAIYBVOEUVKEAO-DSBAHLMNSA-N	308.309	0.379	30	1	DCEF	
NC(=O)CC[C@H](CS)CNC(=O)[C@@H](N)Cc1ccccc1	27088705	YETOJICGSZKKPU-STQMWFEESA-N	309.435	0.484	30	1	DCEF	
C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCS)C(=O)O	58633677	PXLGZPNRHROFQI-SVRRBLITSA-N	315.284	0.154	30	1	DCEF	in-vitro
CC(C)[C@](C)(C#N)NC(=O)c1cn(C)nc1OS(C)(=O)=O	103289411	XJZJWNCCISEXKS-LBPRGKRZSA-N	314.367	0.427	30	1	DCEF	
CN1c2ccccc2[C@@]23CCN4C=C(C(=O)CO)[C@@H](C[C@H]42)C(=O)[C@@H]13	2356457176	GLYUTSVDZHNRIP-RWJDCJMSSA-N	324.380	0.865	30	1	DCEF	
CS(=O)(=O)OCC(=O)Nc1ccc(CCCC(N)=O)cc1	29561887	VXIDVFBTSZXCKK-UHFFFAOYSA-N	314.363	0.409	30	1	DCEF	
CO[C@@H]1CC(=O)C([C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)CC(C)=O)=C1C	2356287466	JSYNGAUVSINTIH-KQFRYOBMSA-N	310.346	0.808	30	1	DCEF	
COc1ccc(S(=O)(=O)NC2(C(=O)NO)CCCC2)cc1	27090766	PDKYNJDOLOWNHI-UHFFFAOYSA-N	314.363	0.792	30	1	DCEF	
C=C(C)[C@H]1CCC(=C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	238785169	JPZGUGYVOUXHEX-UEHHLCAESA-N	314.378	0.104	30	1	DCEF	
COc1ccc(/C=C/C(=O)C2C(=O)NC(=S)NC2=O)cc1	103159557	BZKSMVCTKWYXCN-QPJJXVBHSA-N	304.327	0.425	30	1	DCEF	
O=C(O)C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O	59807513	CDEWSNIFQPDLLX-MNOVXSKESA-N	311.359	0.819	30	1	DCEF	
CC1=C2OC(=C3C(=C1)C(=O)C[C@@H]3O)C=CC1=C2[C@H](O)[C@@H](O)C=C1	2356637531	VPDFVEQQVCSZJG-PLQHRBFRSA-N	312.321	0.963	30	1	DCEF	
CSCCCC/C(=N/O)SC[C@@H](N)C(=O)NCC(=O)O	95635850	FPKWDSJLQYQAEF-IDMFDRNVSA-N	323.440	0.569	30	1	DCEF	in-vitro
CC(=O)O[C@@H]1CN(C(=O)CCc2ccccc2)C(=O)[C@H]2O[C@H]21	14658226	JPFGTGLKWYCHLM-SNPRPXQTSA-N	303.314	0.687	30	1	DCEF	biogenic,in-vitro
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588432	YUTAFQVKXLDYFG-UKRFAEJPSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
C#CCn1c(=O)c2c(nc(C#Cc3ccccc3)n2C)n(C)c1=O	95594561	JIHZMEMUWJTAIA-UHFFFAOYSA-N	318.336	0.467	30	1	DCEF	
C=C1CC[C@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@@H]2[C@@H](COC(C)=O)CC[C@H]12	238760342	FFPMVUJAMTWXDT-LQCKPJBFSA-N	324.373	0.807	30	1	DCEF	
CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	112950584	STECJAGHUSJQJN-SUJAAXHWSA-N	303.358	0.918	30	1	DCEF	
C=CC[C@@](C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCC	207322910	KFXNTCFCQVXRIH-HOCLYGCPSA-N	314.426	0.735	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@](C)(O)[C@]34O[C@@H]4[C@@H]12	2356586435	ZYYHSYGMMLFTOT-JIVMUOCMSA-N	322.357	0.964	30	1	DCEF	
CC=CCCC=CC=CC=CC(=O)[C@]1(O)C(=O)N[C@H](CO)[C@H]1O	2356722322	CYJHCBKMADLSOZ-FRFSOERESA-N	321.373	0.163	30	1	DCEF	
CCOC(=O)[C@@]1(N)CSC2=C1C(=O)c1cccnc1C2=O	27987712	REGXKNVFSNWDDI-CQSZACIVSA-N	304.327	0.722	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(N)=O)C1=O	40504805	BGTSFFJFFFNNCD-SSDOTTSWSA-N	318.289	0.212	30	1	DCEF	
N[C@H](CS/C(Cc1ccccc1)=N\O)C(=O)NCC(=O)O	95635829	FRNQPMDCZLCKPZ-QTFVRGKZSA-N	311.363	0.278	30	1	DCEF	in-vitro
C[n+]1cccc(COc2ccc(/C=N/NC3=NCCN3)cc2)c1	26825123	YSACCJHQHDTZEP-RGVLZGJSSA-N	310.381	0.973	30	1	DCEF	
COC1=CC(=O)C2=C(O)[C@H](CO)/C(=C\C(C)=O)C(O)=C2C1=O	38927014	OSLGKBBUHOCEMY-HOOMWESVSA-N	306.270	0.430	30	1	DCEF	
C=C(C)CN1C(=O)[C@H](O)S/C1=N\N=C1/SCC(=O)N1C	78285107	BJNLCCPPLMAEPX-PPWHHGNLSA-N	314.392	0.289	30	1	DCEF	
C[C@]12CC[C@@H]([C@@](C)(O)CO)[C@H]1CC1=C(O2)[C@@H]2C[C@](O)(CO2)C1=O	2356740524	OPYPWMGWBUCOSQ-MOLWUVKRSA-N	324.373	0.292	30	1	DCEF	
O=C1C(OCCCCCCCCCO)=C(O)O[C@@H]1[C@H](O)CO	101329454	ZXIBAMIEUVXEMB-DGCLKSJQSA-N	318.366	0.774	30	1	DCEF	
C=C1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O	238771227	ZMECTFPMBYIGFY-IWUMOOBJSA-N	324.373	0.804	30	1	DCEF	
CNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O	103024352	CTKHRZWDNAREPI-FVMDXXJSSA-N	319.313	0.311	30	1	DCEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(O)nc(N)nc3[nH]2)C1=O	587039880	WPXPILVWSQAIBT-RXMQYKEDSA-N	320.334	0.433	30	1	DCEF	
CC1=C(N2C[C@H]2C)C(=O)C(CCOC(N)=O)=C(N2C[C@H]2C)C1=O	253663374	IABQUQVYSFPPLT-OQJDRJCXSA-N	319.361	0.560	30	1	DCEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)O	2356484566	ZMECTFPMBYIGFY-GQQIFAHQSA-N	324.373	0.804	30	1	DCEF	
COCCC1=C(N2CC2)C(=O)C(CCOC)=C(N2CC2)C1=O	100839387	CHIQDKAGXLXURC-UHFFFAOYSA-N	306.362	0.351	30	1	DCEF	
N#Cc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1C(F)(F)F	586887411	FHYNBJGOPGWGKU-ZJUUUORDSA-N	301.224	0.840	30	1	DCEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)C[C@@H](O)[C@]12CO	2356843263	NKCFJIIVGLENIK-QWEMONOLSA-N	324.373	0.554	30	1	DCEF	
C[C@H](NC(=O)[C@@H](CCC(=O)NO)Cc1ccccc1)C(=O)O	26505019	XSGCVKOBJBNXBT-JQWIXIFHSA-N	308.334	0.720	30	1	DCEF	
C=C(CC)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356565488	YGQYJOXSFYPTCU-CXOVXGEYSA-N	302.367	0.741	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](O)[C@@H]12	13339155	VIWLMLFCULMYHH-KATZKAMQSA-N	320.341	0.788	30	1	DCEF	biogenic
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O	27557959	HNWQEJPNHAGKNG-MRVPVSSYSA-N	317.323	0.250	30	1	DCEF	
NC(=O)CNc1nonc1C(=N[C@H]1Cc2ccc(F)cc21)NO	1857553585	QJYGLXHNUKZVOQ-VIFPVBQESA-N	320.284	0.129	30	1	DCEF	
C=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	38882518	SUXYTSNUWGRMRJ-DHPDYHBDSA-N	316.350	0.198	30	1	DCEF	
CC#Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587953256	GWJAIICZEDNUNT-UHFFFAOYSA-N	305.359	0.955	30	1	DCEF	
Cn1c(O)c(/C=N\C2CC(C)(C)NC(C)(C)C2)c(=O)n(C)c1=O	1779609637	NSSYEYLCXHXQIE-MFOYZWKCSA-N	322.409	0.518	30	1	DCEF	
CCCCCC[C@](C)(O)C(=O)[C@]12O[C@H]1[C@](O)(C(C)C)NC2=O	2356327502	BYUPZWWVBGDJCD-SYAUCNOPSA-N	313.394	0.889	30	1	DCEF	
CCCCN1CCN(CCNCC(=O)N2CCC[C@@H]2C#N)C1=O	43023176	WBAWKFGTFDLWAR-CQSZACIVSA-N	321.425	0.628	30	1	DCEF	
Cc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1	149302525	GYZGMOYNXRXELF-UHFFFAOYSA-N	322.372	0.488	30	1	DCEF	
O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)C=C[C@H]1N2Cc1ccccc1	13099537	RIJSDQUHLSYCDR-ZRJCITRHSA-N	301.298	0.780	30	1	DCEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	2356286276	GXCLLBQFEXDJAC-BFHYXJOUSA-N	301.456	0.364	30	1	DCEF	
CC1=C2OC(=C3C(=C1)C(=O)C[C@@H]3O)C=CC1=C2[C@@H](O)[C@H](O)C=C1	2356637532	VPDFVEQQVCSZJG-ZUCKAHLUSA-N	312.321	0.963	30	1	DCEF	
O=C1C=C[C@@](O)(c2cc(=O)c3c(O)cc(O)cc3o2)[C@H](O)C1	198494725	DEEPPBLYKYFFMO-DOMZBBRYSA-N	304.254	0.282	30	1	DCEF	
O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)NO	26568741	SQKJVVHTCNZPPO-OLZOCXBDSA-N	320.345	0.816	30	1	DCEF	
CC(C)C[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C	49014158	ANOATQMQNXWZDT-ONGXEEELSA-N	303.428	0.073	30	1	DCEF	
CC[C@](C)(C#N)NC(=O)c1cn(C)nc1OS(C)(=O)=O	103289414	HEVWQMBZCBJWRW-LLVKDONJSA-N	300.340	0.181	30	1	DCEF	
N#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1	299829968	NENMFFVPDORFKE-CYBMUJFWSA-N	323.312	0.523	30	1	DCEF	
CN1C(=O)C(=C(O)C=CC=CC=CC=CC(=O)O)C(=O)[C@@H]1CO	2356593440	KGHUYCPNFGCGNA-NSHDSACASA-N	319.313	0.510	30	1	DCEF	
O=C(Cc1ccccc1)Nc1cnc(C(=O)NO)c(O)c1CO	653796563	BNHDKRXYVFPOGS-UHFFFAOYSA-N	317.301	0.580	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1	103288679	YUTAFQVKXLDYFG-FOLNQXHWSA-N	314.378	0.106	30	1	DCEF	
C=C1c2cc(C)c(C(=O)N=C(N)N)cc2S(=O)(=O)C1(C)C	13555843	STXHWXUFKRIGMU-UHFFFAOYSA-N	307.375	0.988	30	1	DCEF	
COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C	28704384	BISSARGBWBMIBQ-NEPJUHHUSA-N	301.302	0.777	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](OC(C)=O)[C@@]1(O)CCC(=O)[C@@]21C	2356383791	YWPLPXUKTKBCMU-AJJFPUDKSA-N	308.330	0.910	30	1	DCEF	
CN1CCN(Cc2c(O)ccc(/C=N/NC(N)=S)c2O)CC1	23361162	ZYYXVNGVPBMIRA-LZYBPNLTSA-N	323.422	0.012	30	1	DCEF	
COC(=O)c1ccccc1S(=O)(=O)CC#C/C=C\C#CCO	27746501	CRQMEUIKHDAGRR-IHWYPQMZSA-N	318.350	0.802	30	1	DCEF	
CC(=O)N(O)CC[C@@H](NC(=O)c1ccccc1)P(=O)(O)O	95596793	KMTUZKQMDYCGAZ-NSHDSACASA-N	316.250	0.548	30	1	DCEF	
C[C@H]1CC[C@H]2[C@H](COCCO)C(=O)O[C@H]2[C@]2(C)C(=O)C=C[C@@]12O	96903627	KCXBFFVXTUZMML-XAFXHNSISA-N	324.373	0.459	30	1	DCEF	
CC[C@@H]1OC(=O)C2=C1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@@H]4O[C@@H]4[C@]2(C)[C@H]13	2356398225	WRLIWQZBEFNULP-IRQQXIPUSA-N	320.341	0.718	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21CO	238737096	NJWRMMBDFDLDAJ-GXIKJIHCSA-N	324.373	0.949	30	1	DCEF	
O=C(CC[C@H](NC(=O)c1ccccc1)P(=O)(O)O)NO	299834561	JWKYEZZMCLSLEF-SNVBAGLBSA-N	302.223	0.206	30	1	DCEF	
CN1c2ccccc2[C@@]23CCN4C=C(C(=O)CO)[C@@H](C[C@H]42)C(=O)[C@H]13	2356457174	GLYUTSVDZHNRIP-NDLHMUQXSA-N	324.380	0.865	30	1	DCEF	
C=C(CC)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356565489	YGQYJOXSFYPTCU-WHPHWUKISA-N	302.367	0.741	30	1	DCEF	
C=CCOC(=O)[C@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O	5824420	KNVXOURJVLCSHD-KCXAZCMYSA-N	301.298	0.579	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@]21CO1	6050512	YIFMFXZUYBFVFL-ZUKRZWFUSA-N	324.373	0.554	30	1	DCEF	in-man
COc1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1	73315465	YUOMDPRXYQIDCI-CYBMUJFWSA-N	301.364	0.937	30	1	DCEF	
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)C2=O	13555866	HQABYSSNPFYRLP-UHFFFAOYSA-N	309.347	0.157	30	1	DCEF	
CC(C)(C)OC(=O)N[C@@H]1CN[C@H](C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)C1	14948907	QOIMMXHELQXMLS-MOLYVOAJSA-N	320.393	0.755	30	1	DCEF	
O=C(NO)c1cnc(NCc2c(CO)cccc2CO)nc1	169709978	CTFVEEYBQQPPJC-UHFFFAOYSA-N	304.306	0.192	30	1	DCEF	
N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)c1	2356287972	SWOLSGPHXLIAPL-NXOAAHMSSA-N	323.352	0.961	30	1	DCEF	
C[C@@H]1C[C@H]2O[C@@]34C(=CC(=O)C=C3NC(=O)[C@]4(C)C1=O)CC[C@@H]2O	2356325686	QBBKKZZMOITPHB-JKQGHBIESA-N	317.341	0.403	30	1	DCEF	
N#Cc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)cc1	2356744976	SZHLXVAXEREZIJ-YLFCFFPRSA-N	323.352	0.961	30	1	DCEF	
C[C@]12C3=CC(=O)OCC3=C[C@@H]3OC(=O)[C@](C)([C@@H]4O[C@@H]4[C@H]1O)[C@@H]32	2356441265	MJENRSWOSGZXHW-ONMJYYFDSA-N	304.298	0.106	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(O)[C@H]21	34403575	NIBHTNDTDSUJGV-LXTWKHFZSA-N	322.357	0.724	30	1	DCEF	biogenic,in-vitro
O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	17322297	SQWBCPZOMLACLW-RYXAZWJMSA-N	312.281	0.688	30	1	DCEF	
CCN(/C=N\c1ccn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n1)CC	169315739	JQCCSHJASHDZNE-KYAVWGIQSA-N	312.345	0.863	30	1	DCEF	
NCc1ccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)cc1	1857570438	FXFZODKSYUPWOG-UHFFFAOYSA-N	324.344	0.966	30	1	DCEF	
CNC(=S)N/N=C(C)\C(=N/NC(=S)NC)c1ccccc1	5850264	IIYWMJZKABJHJV-KKYJLSSQSA-N	322.463	0.954	30	1	DCEF	
N#Cc1nc(=NC2CCNCC2)[nH]c(=Nc2cccc(F)c2)[nH]1	1857766776	AWOBKJOFJAEFMO-UHFFFAOYSA-N	313.340	0.634	30	1	DCEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NC(C)C	2356298221	CPBQVTFLENIRBR-XHSDSOJGSA-N	306.454	0.969	30	1	DCEF	
N#Cc1cc(Br)c2[nH]c([C@@H](O)[C@@H](O)CO)nc2c1	586894324	ZZCHQWBOHXHQOL-WPRPVWTQSA-N	312.123	0.584	30	1	DCEF	
CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H]3O[C@H]32)C1	8682258	OZOMYOORCOATGC-KKZNHRDASA-N	316.107	0.694	30	1	DCEF	
COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1	81915	DTTPYGBANOJLFJ-ZDUSSCGKSA-N	319.313	0.750	30	3	DCEF	
COC1=CC(=O)c2cc3c(c(O)c2C1=O)C[C@](C)(O)[C@@H](O)C3	13368173	XPLYMMZTNOASBB-LRDDRELGSA-N	304.298	0.512	30	1	DCEF	biogenic
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(N)=O)C1=O	40504808	BGTSFFJFFFNNCD-ZETCQYMHSA-N	318.289	0.212	30	1	DCEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(N)ncnc3[nH]2)C1=O	587039557	SYFQZHFSPZNQTR-LURJTMIESA-N	304.335	0.728	30	1	DCEF	
C[C@@H]1C[C@H](O)[C@H]2CC[C@H]3CC(=O)C=C4NC(=O)[C@](C)(C1=O)[C@]43O2	2356323609	DMESAMBFWVWMAL-VSWKLPOWSA-N	319.357	0.483	30	1	DCEF	
O=C1C=C(OCC(=O)[C@@H]2COC[C@@H](O)C2)C(=O)c2ccccc21	2356341330	LRCACFVPQQFWKE-QWRGUYRKSA-N	316.309	0.933	30	1	DCEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H](O)[C@@H]1O	2356597850	WQLLDCALTBJZIM-DRPJVOAASA-N	306.314	0.087	30	1	DCEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\OC2=O	48999169	SZWCHALSJFQOLL-BYNDPNRDSA-N	320.297	0.779	30	1	DCEF	
CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(C=O)cc4)O[C@@H]3[C@H]2O1	195419258	BZXORPZZDQMONB-XJFOESAGSA-N	304.107	0.486	30	1	DCEF	
C=C(COC(C)=O)[C@@]1(O)C[C@]2(C)C(=CC1=O)C=CC(=O)[C@]2(C)O	238784686	GJVVAOXEEHAGBA-IKGGRYGDSA-N	320.341	0.632	30	1	DCEF	
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	95635527	JDRSMPFHFNXQRB-OLMNGRFOSA-N	320.426	0.944	30	1	DCEF	in-vitro
CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)CS(=O)(=O)[C@H]12	13601849	MVJDZQMHSSCNFI-DZGCQCFKSA-N	321.354	0.755	30	1	DCEF	
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccccc2)nc1N	40875812	JDEGAXYHCONIMW-UHFFFAOYSA-N	305.729	0.869	30	1	DCEF	
C[N@@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	888075836	GSYQNAMOFFWAPF-LRTNIKQMSA-N	319.357	0.931	30	1	DCEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2nc(C)cc2C)[C@H]1O	2356297775	YFLIUHNNBLAHIU-DGTMBMJNSA-N	322.365	0.011	30	1	DCEF	
Cc1c([C@H](C)O)c2c(n1C)C(=O)C=C(N1CCOCC1)C2=O	26992563	PYLZURJBPYZHMB-JTQLQIEISA-N	304.346	0.982	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(C=O)[C@]1(C)[C@@]21CO1	27655600	DJQLPWGJZFWEOK-MEYDAADVSA-N	322.357	0.761	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O	1618527	WWTHHBSODPGTAK-PWJLMRLQSA-N	320.297	0.738	30	1	DCEF	biogenic
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O	49013953	HFSJZRBQRATXBR-ONGXEEELSA-N	303.428	0.073	30	1	DCEF	
CCc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3946342	PBZXNBOUKGUDDT-UHFFFAOYSA-N	303.771	0.720	30	1	DCEF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CS)C(=O)O	50027002	SMDQRGAERNMJJF-CMPLNLGQSA-N	307.375	0.537	30	1	DCEF	endogenous,in-man
CC1(C)C(=O)N(CCC[N+](C)(C)CC(=O)O)C(=O)N1Cl	1857554881	NKODUUCYBGTEMF-UHFFFAOYSA-O	306.770	0.734	30	1	DCEF	
CCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27738896	FJZHJDDOSWANSO-BFHYXJOUSA-N	322.361	0.109	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCOCC2=O)[C@@H]1O	26271590	ZECFXTOUZJLZIR-GJZGRUSLSA-N	302.330	0.990	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](C=O)[C@@]1(C)C(=O)C[C@@H](OC)[C@H]1[C@@H](C)[C@H]2O	2356380186	UWFZZWKKSVZEOY-LZLRDVNNSA-N	322.357	0.520	30	1	DCEF	
CC(C)(C)c1nnc(NNC=C2C=CC(=O)C=C2)n(N)c1=O	13121970	XGMHUCLUMWGWKA-UHFFFAOYSA-N	302.338	0.145	30	3	DCEF	
C#Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c2ncnc1-2	1772610459	IOGIUPJAOMXLRJ-UHFFFAOYSA-N	314.330	0.677	30	1	DCEF	
CNc1nc(NC(C#N)(C2CC2)C2CC2)nc(-n2cncn2)n1	96923745	ARBQKAWKJWDLPT-UHFFFAOYSA-N	311.353	0.988	30	1	DCEF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)CCC#N	212438106	POFMGXKJEDESAL-YWPYICTPSA-N	315.377	0.566	30	1	DCEF	
CCOC(=O)c1cn(CCCCCCOS(C)(=O)=O)nn1	473111563	BTCBPRVUERNHEL-UHFFFAOYSA-N	319.383	0.991	30	1	DCEF	
CC1=C(O)C(O)=C(C2=C(O)C(O)=C(C)C(=O)C2=O)C(=O)C1=O	2017534	IXPNKNQCMVKKQH-UHFFFAOYSA-N	306.226	0.578	30	1	DCEF	biogenic
C=CCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	28569705	HKXQEGKFWQUNKT-ZSAUSMIDSA-N	304.383	0.330	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@H]12	2356566773	TZMZJECBPUPKOW-QOCSVXAJSA-N	324.373	0.804	30	1	DCEF	
COCC#Cc1ccc(CNC(=O)[C@@H](COC)NC(C)=O)cc1	45260037	PGSYSFBMAVXWPK-MRXNPFEDSA-N	318.373	0.452	30	1	DCEF	
C[C@@H]1NC(=O)[C@H](C#N)[C@@H](C)[C@H]1CCC(=O)NCC(=O)C1CC1	618015489	WWEVQGVHMIYCHP-YRRQLQLVSA-N	305.378	0.772	30	1	DCEF	
Cn1c(O)c(/C=N\CCCNC2CCCCC2)c(=O)n(C)c1=O	1779561882	OYQLDEOOMWFNNP-BOPFTXTBSA-N	322.409	0.521	30	1	DCEF	
COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1	81926	DTTPYGBANOJLFJ-CYBMUJFWSA-N	319.313	0.750	30	3	DCEF	
COC(=O)/C(=C\N1CCN(C(=O)c2ccco2)C1=S)C(C)=O	101616742	CVNBWTYCCZPDJH-NTMALXAHSA-N	322.342	0.968	30	1	DCEF	
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4O[C@@H]4[C@H]4[C@H](C2)N(C)CC[C@]314	136090284	YKKBRPZURSPTDO-VQGFLVHSSA-N	315.369	0.712	30	1	DCEF	
N#C[C@@H]1CC=NN1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	169347553	WCIJKBADKWHCFY-XEUBVLPRSA-N	302.378	0.770	30	1	DCEF	
O=C(CCC1=C[C@@](O)(C(=O)O)C[C@@H](O)C1=O)Nc1ccccc1	66167003	LCRSMARNUPCDAZ-WBMJQRKESA-N	319.313	0.481	30	1	DCEF	in-vitro
C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@H](C)CN2	82212372	BZOTXPJLQQYYBD-SECBINFHSA-N	308.338	0.158	30	1	DCEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3CC(=O)C[C@@H](C)[C@]23O)C1=O	100042930	KDQNKMYEHUZPDZ-GXXSHLNASA-N	306.358	0.531	30	1	DCEF	biogenic,in-vitro
O=P(O)(O)/C(=N/CCCc1ccccc1)[PH](O)(O)O	169717892	USSMOMXCTCKZPR-ZHACJKMWSA-N	309.195	0.625	30	1	DCEF	
N#C[C@@H]1CCCN1C(=O)CNC[C@H](O)COc1ccccc1	207361884	IRTKELPEZOBDMX-KBPBESRZSA-N	303.362	0.530	30	1	DCEF	
O=C(CCN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)NO	1857750292	MYLDFDGUNUBDTC-HNNXBMFYSA-N	303.318	0.666	30	1	DCEF	
C[C@@H]1CC(=O)O[C@@H]1[C@]1(CO)O[C@]12Oc1cccc(O)c1C2=O	2356780785	GMXVFWXVGODVLD-JGEJZOFTSA-N	306.270	0.377	30	1	DCEF	
N#Cc1cccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)c1	2356287971	SWOLSGPHXLIAPL-MWDXBVQZSA-N	323.352	0.961	30	1	DCEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](O)[C@H](C)OC3=O	2356473443	GCBHOICQSSPFDL-AUIPBDMJSA-N	320.253	0.599	30	1	DCEF	
O=c1[nH]c2ccccc2c(=O)n1OS(=O)(=O)c1ccccc1	40504707	ZCTGEHUPKUFNOH-UHFFFAOYSA-N	318.310	0.507	30	1	DCEF	
N#Cc1cc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2cc1C(F)(F)F	586885390	CCTJELFDAGOJMR-DTWKUNHWSA-N	315.207	0.932	30	1	DCEF	
N#Cc1ccc(N[C@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)nc1	28478247	DNRULGSPUYABLM-RDBSUJKOSA-N	310.361	0.610	30	1	DCEF	
C[C@@H](C(=O)O)N(C)C(=O)[C@@H](CC(=O)NO)Cc1ccccc1	26508736	YHRYSPKQPIQJCW-CMPLNLGQSA-N	308.334	0.672	30	1	DCEF	
CC1=C(N2CC2)C(=O)C(CCOC(=O)N(C)C)=C(N2CC2)C1=O	100839722	YBRDMIHOOAQFOL-UHFFFAOYSA-N	319.361	0.386	30	1	DCEF	
CC=CCCC=CC=CC=CC(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@H]1O	2356722325	CYJHCBKMADLSOZ-YSVLISHTSA-N	321.373	0.163	30	1	DCEF	
N#Cc1cc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2cc1C(F)(F)F	586885385	CCTJELFDAGOJMR-BDAKNGLRSA-N	315.207	0.932	30	1	DCEF	
N#C[C@H]1CCCN1C(=O)CNC[C@H](O)COc1ccccc1	207361791	IRTKELPEZOBDMX-KGLIPLIRSA-N	303.362	0.530	30	1	DCEF	
COC1=C[C@H]2[C@@H]([C@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	253714043	YDSWKUKAKUOCTE-OBEJRPJCSA-N	304.298	0.024	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)[C@H](O)C[C@](C)(OC(C)=O)[C@@H]3C[C@@H]12	2356496620	LYXJKCKFLUJLMJ-RVHQWFPJSA-N	324.373	0.948	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C(=O)O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356629881	SUXYTSNUWGRMRJ-SIJPQNPESA-N	316.350	0.198	30	1	DCEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	2356480594	JFZHPKCGMPFGFG-FXMDWNBTSA-N	322.357	0.870	30	1	DCEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cc[nH]n3)o2)C1	1857539944	KAYSEENFALSGOP-YJGVMHHCSA-N	317.349	0.904	30	1	DCEF	
CC(=O)N(C(C)=O)c1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	102080150	VNLYFJAAFMSDCL-UHFFFAOYSA-N	320.692	0.531	30	1	DCEF	
Cc1cc(OC(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763092	XWYJAIBGWIHUQY-UHFFFAOYSA-N	313.379	0.599	30	1	DCEF	
C=C1C[C@@](Cn2ncc(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O	103284276	ADVFNFBQVJYLLD-OAHLLOKOSA-N	317.276	0.469	30	1	DCEF	
O=C1C[C@@H]2C3=C(O[C@H](c4ccccc4)CC3=O)[C@H](O)[C@@H](O)[C@H]2O1	2356571137	KAOUCQHQSAFJNU-AMPINCQESA-N	316.309	0.638	30	1	DCEF	
CCCNS(=O)(=O)N1N=C(OS(C)(=O)=O)CC1(C)C	27880619	RCSQECPCVROUHK-UHFFFAOYSA-N	313.401	0.005	30	1	DCEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@@H](OC(C)=O)[C@H]12	2356385164	UKWAKMBADJDBON-DZYIRPRSSA-N	322.357	0.868	30	1	DCEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)CN1CCOCC1	95897730	JHBWGQFQSSWMFS-VYDXJSESSA-N	315.373	0.198	30	1	DCEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(N)ncnc3[nH]2)C1=O	587039560	SYFQZHFSPZNQTR-ZCFIWIBFSA-N	304.335	0.728	30	1	DCEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@@H]3[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12	14810017	HQZIVENARHXQOW-JKSFVXNUSA-N	322.357	0.868	30	1	DCEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2ccc([N+](=O)[O-])cc21	84710731	FOZJBGWEHJGAJD-XYOKQWHBSA-N	314.348	0.310	30	1	DCEF	
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	14693016	YIFMFXZUYBFVFL-NJWJYKKWSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
N#Cc1nc(N2CCOCC2)[nH]c(=Nc2cccc(F)c2)n1	1857651031	VAIIZXKEFCDOFC-UHFFFAOYSA-N	300.297	0.884	30	1	DCEF	
CCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@@H](O)C1=O	169729480	FVRJJZJLLFQSKZ-TVYUQYBPSA-N	302.323	0.106	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@H]2C2=C[C@]3(O)OC[C@]4(C)O[C@]34C[C@]2(C)[C@H]1C	2356456484	GNZBYFOSVVLSLN-ULQNCMTISA-N	322.357	0.918	30	1	DCEF	
COC[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N	40915256	HNNVETJNGHJPTM-IHRRRGAJSA-N	322.409	0.246	30	1	DCEF	
CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1CO)C(=O)NO	14946075	FVZGMHFNQLAXHG-LLVKDONJSA-N	320.342	0.126	30	1	DCEF	
N[C@@H](C=O)CSC1=CC(=O)C(=O)c2[nH]cc(CCC=O)c21	95635784	VQXPRZLOTSPJME-VIFPVBQESA-N	306.343	0.512	30	1	DCEF	in-vitro
Cc1nc2cnc(N3CCOCC3)nc2n(CCC#N)c1=O	4238279	QUCQHSFJFZKYLN-UHFFFAOYSA-N	300.322	0.245	30	1	DCEF	
CCCCCS(=O)(=O)On1c(=O)[nH]c2ccccc2c1=O	40639486	GJNNNUQCGDUIIG-UHFFFAOYSA-N	312.347	0.638	30	1	DCEF	
N#C[C@@H]1CO[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21	49785897	UYHKYNYMAXFBQT-UPJWGTAASA-N	301.302	0.762	30	1	DCEF	
O=C(NO)C1(NS(=O)(=O)c2ccccc2)CCOCC1	1772607972	VZHLQSCNFYIOBC-UHFFFAOYSA-N	300.336	0.020	30	1	DCEF	
CC1=CO[C@@]2(CC[C@@]34OC(=O)[C@H]2[C@@]3(O)OC(=O)C=C4C)C1=O	2356333162	NXSJMBWUYLXNQM-QPKOPYBWSA-N	306.270	0.126	30	1	DCEF	
C=C(CO)[C@@H]1CC[C@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O	2356614087	HLIPHTRQCSGMCK-KNHMANMVSA-N	304.298	0.800	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@H](O)[C@@H]12	2356287957	SRKZJEFGEZRGMH-FNKOSSKWSA-N	310.346	0.558	30	1	DCEF	
Cn1cc(NC(=O)[C@H]2CCC(=N)N2)cc1C(=O)N=CCC(=N)N	2356487823	NCVGOZDDAFBKPH-SECBINFHSA-N	317.353	0.230	30	1	DCEF	
C#CCn1c(=O)c2c(nc(/C=C/c3ccco3)n2C)n(C)c1=O	13776428	YMZBYRNNYCDMQO-BQYQJAHWSA-N	310.313	0.830	30	1	DCEF	
COc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)cc1	13801708	UUAWXQCKXNEYJL-SNVBAGLBSA-N	318.376	0.264	30	1	DCEF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@H](O)[C@@H]1O	38820448	QSGQMXJNFWYWMM-QOYUQHOESA-N	321.329	0.530	30	1	DCEF	
N=c1ccn2c(/C=N/NC3=NCCN3)c(-c3ccccc3)[nH]c2n1	1857571880	KKPYGOXNJNVZFK-KEBDBYFISA-N	320.360	0.692	30	1	DCEF	
CC(C)(O)C=C[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@H]1O	2356360639	KPKVAUACKDHOFR-IOASZLSFSA-N	312.362	0.192	30	1	DCEF	
Cc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1C[C@@H]1C)C2=O	27298539	VIJXYFZBXWIWQT-QNUGLTPUSA-N	303.318	0.896	30	1	DCEF	
CC(=O)O[C@@H]1C(=O)C=C[C@H](C)[C@]12C(=O)O[C@@H](C)[C@@H]2OC(C)=O	2356490413	HRMPUWIQJNIGTA-SIMKACCOSA-N	310.302	0.557	30	1	DCEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@@H](O)[C@H]12)[C@@](C)(O)CC[C@H]3OC(C)=O	2356567268	NPTBZGXGBKTMNY-QATCGIPISA-N	324.373	0.948	30	1	DCEF	
COCCCCCCCC[S@@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473084599	SSZSQLGLCFOVDK-RTEYEHBSSA-N	307.476	0.936	30	1	DCEF	
CN(CCn1cc[n+](C)c1/C=N/O)S(=O)(=O)c1ccccc1	28768289	XFCMBNOCXVDVCD-UHFFFAOYSA-O	323.398	0.441	30	1	DCEF	
CN1CC[C@]23[C@H]4C5=CC=C(O)[C@H]4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5=O	1857618224	WUUJGKKQNRTQQU-PQNIOSOWSA-N	301.342	0.572	30	1	DCEF	
N#Cc1c(-c2csc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]	36380659	XXYYZCWGHJVRTJ-UHFFFAOYSA-N	302.231	0.068	30	1	DCEF	
O=C(NO)[C@@H]1CN(c2ccc(C#CC#CCCO)cc2)C(=O)O1	653825430	VUVLELOWABJCNV-AWEZNQCLSA-N	314.297	0.255	30	1	DCEF	
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)Cc2ccccc2C1	13687510	GEOKXVQCTJUGEE-IYBDPMFKSA-N	324.384	0.513	30	1	DCEF	
CCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1	44417545	CNZQEFWBFMZZJO-APIJFGDWSA-N	313.398	0.793	30	1	DCEF	
CC(=O)O[C@H]1[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@H]1C)O[C@@]3(C)C=O	238754834	GSPFUBNBRPVALJ-FTBNDGKJSA-N	320.341	0.967	30	1	DCEF	
COC1=C[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	27843840	YDSWKUKAKUOCTE-PGASQELHSA-N	304.298	0.024	30	1	DCEF	
COc1ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc1	73315468	YUOMDPRXYQIDCI-ZDUSSCGKSA-N	301.364	0.937	30	1	DCEF	
N#Cc1nc(Cl)cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12	587970209	DEBKHGDYBAEDFR-YUMQZZPRSA-N	306.665	0.982	30	1	DCEF	
COc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1	28570107	GKQJMIQPYJVFML-GFCCVEGCSA-N	316.379	0.846	30	1	DCEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](O)[C@@H](O)[C@@H]12	2356523282	LZEXZCOZZNJRBO-RFGFWPKPSA-N	308.330	0.646	30	1	DCEF	
C[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)NO)Cc1ccccc1	11688341	UKHIXBAHBRUVMS-PWSUYJOCSA-N	308.334	0.720	30	1	DCEF	
C=C1C[C@](Cn2nc(C)c(=O)[nH]c2=O)(c2ccccc2)OC1=O	103284289	PRUOLPCDPJDLKB-INIZCTEOSA-N	313.313	0.639	30	1	DCEF	
CC[n+]1ccn(CO[C@H](C)[C@@H](C)S(C)(=O)=O)c1/C=N/O	28768829	FCOVSLSJUDMUAD-GHMZBOCLSA-O	304.392	0.399	30	1	DCEF	
C=C1C(=O)[C@H](OC(C)=O)C=C(C)[C@H](O)[C@H](O)[C@@H]2[C@H]1C[C@]2(C)CO	2356566270	XXGBCFDTQQQLPZ-FGKYSUEKSA-N	324.373	0.360	30	1	DCEF	
CN(C)CN1C(=O)/C(=N\NC(=S)NO)c2cc(F)ccc21	66101711	BJEJVKNAUMLZDA-UVTDQMKNSA-N	311.342	0.249	30	1	DCEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O	13840057	HNWQEJPNHAGKNG-QMMMGPOBSA-N	317.323	0.250	30	1	DCEF	
C=CCNc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)S1	1538424	PFUSUHXAXOXIIN-VGMNWLOBSA-N	322.394	0.364	30	1	DCEF	
CCC(=O)N[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	28107580	YWNJYQMVGLUXHQ-VIFPVBQESA-N	314.345	0.823	30	1	DCEF	
CC1=C(N2CC2)C(=O)C(CCC(=O)N(C)C)=C(N2CC2)C1=O	169320075	MMWRFCQIYCARIC-UHFFFAOYSA-N	303.362	0.166	30	1	DCEF	
COc1ccc(C/N=C2/SC[C@H]3[C@H](O)[C@@H](O)[C@H](CO)N23)cc1	1772626119	ODTCWKMPBCLUKA-PTRXRCKUSA-N	324.402	0.065	30	1	DCEF	
C[C@@H]1C[C@H](O)[C@H]2CC[C@H]3CC(=O)C=C4NC(=O)[C@@](C)(C1=O)[C@]43O2	2356323611	DMESAMBFWVWMAL-YSDJWUBGSA-N	319.357	0.483	30	1	DCEF	
N[C@H](Cc1ccc(I)cc1)C(=O)NO	6707115	AJEPKWPHKPETBM-MRVPVSSYSA-N	306.103	0.666	30	1	DCEF	in-vivo
C/N=C(/NC(C)=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	25964299	HBGSKAUQVBOOCB-KBPBESRZSA-N	316.361	0.843	30	1	DCEF	
CC(=O)O[C@H]1CN(C(=O)CCc2ccccc2)C(=O)[C@@H]2O[C@H]12	32298762	JPFGTGLKWYCHLM-NWANDNLSSA-N	303.314	0.687	30	1	DCEF	
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588430	YUTAFQVKXLDYFG-GTDBDLECSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
O=C(O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1	24777153	DHTSUHYTYUXMOL-JTQLQIEISA-N	312.347	0.412	30	1	DCEF	in-vivo
COCc1c(C(=O)N=C(N)N)cnn1-c1cccc2ncccc12	138132272	HZMXNVWHGPZUOP-UHFFFAOYSA-N	324.344	0.981	30	1	DCEF	
N[C@H](C(=O)NO)C(=O)NCCNc1cccc2ccccc12	40585071	PBPQRHWLVNYKDJ-ZDUSSCGKSA-N	302.334	0.201	30	1	DCEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)O	13747258	FBACPQRDRHZPJR-ONGXEEELSA-N	310.375	0.233	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@H](C)[C@H]21	2356392470	COXQDQYOHKNGJS-YNXOEPPVSA-N	324.373	0.804	30	1	DCEF	
C=C[C@H](C=C(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=C)C	2356349450	FOWZPEXPOVXJSN-VJQRDGCPSA-N	314.378	0.128	30	1	DCEF	
CCOC(=O)C(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26580127	YLQDJRDANYFWOG-STQMWFEESA-N	318.329	0.811	30	1	DCEF	
O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\Nn1cnnc1	13118974	FEMXLDNSFQZAJN-ZZXKWVIFSA-N	312.083	0.728	30	3	DCEF	
O=C(O)[C@@H]1CCC/[N+]1=C\C=C\C(O)=C/N1CCC[C@@H]1C(=O)O	100823493	DJTFHMOANYEGKP-QWHCGFSZSA-O	309.342	0.821	30	1	DCEF	endogenous,in-man
CCn1c(=O)/c(=C\Nc2ccccc2)s/c1=C(/C#N)C(=O)O	100005024	SWLRONFWCBZUSI-NTVQHCSCSA-N	315.354	0.539	30	1	DCEF	
CNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H]2[C@H]1OC[C@H]3C	195010722	KAIYBVOEUVKEAO-UEXBWHTRSA-N	308.309	0.379	30	1	DCEF	
C=C(C)[C@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	257716262	YUTAFQVKXLDYFG-CMXYNOPPSA-N	314.378	0.106	30	1	DCEF	endogenous,in-man
C=C[C@](C)(CCC=C(C)C(=O)O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356629883	SUXYTSNUWGRMRJ-ZZVJUGKHSA-N	316.350	0.198	30	1	DCEF	
COC1=C[C@@]2(C=CC1=O)CCNC1=C2C(=O)c2nc[nH]c2C1=O	1648571	SYVWOOARJYWYNK-MRXNPFEDSA-N	311.297	0.692	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]1(Cl)[C@H](O)[C@@H]3O[C@]3(C)[C@@H]21	238734199	COKJUIGSSAZQSU-KVMLNXJMSA-N	314.765	0.755	30	1	DCEF	
CC(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	2356396354	IXFZHHKHRVKVQM-AVLDFEFDSA-N	320.341	0.934	30	1	DCEF	
CCC(C#N)(CC)NC(=O)c1cn(C)nc1OS(C)(=O)=O	103289406	HBXZGVTZYVEFBW-UHFFFAOYSA-N	314.367	0.571	30	1	DCEF	
COC1=CC(=O)c2cc3c(c(O)c2C1=O)C[C@@](C)(O)[C@H](O)C3	13368179	XPLYMMZTNOASBB-MLGOLLRUSA-N	304.298	0.512	30	1	DCEF	biogenic
C=CCOc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27085661	ACKOHGOWRADBCU-SZEHBUNVSA-N	309.282	0.060	30	1	DCEF	
N=CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12	100664646	HQPRPQJLFQTVKF-LPDKMCHLSA-N	316.357	0.895	30	1	DCEF	
CCOC(=O)c1nc2sc(Cl)cn2c1/C=N\N=C(N)N	29133388	YHVIKZDTHYAWOO-BNNQUZSASA-N	314.758	0.833	30	1	DCEF	
N#C[C@@H]1CC=NN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1	28382477	SRHWMQYFUXFQGA-JTQLQIEISA-N	317.309	0.102	30	1	DCEF	
CCS(=O)(=O)OCCCNCCCOS(=O)(=O)CC	1558498	MCDBHWZQJMOESC-UHFFFAOYSA-N	317.429	0.089	30	1	DCEF	
C=C[C@@H](C=C(C)C)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754872	PYRIQCKRAKOMEB-ZLCQRPCESA-N	316.394	0.350	30	1	DCEF	
CCCCCCCCCCN[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330502	OOKUQTNLKJTYAF-OWYFMNJBSA-N	303.443	0.933	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@H](C[C@H](O)[C@H]3COC(C)=O)C(=C)[C@@H](O)C[C@H]12	2356744095	BTSLTOSSMGTNJN-QIKYSXSISA-N	322.357	0.581	30	1	DCEF	
COc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1OC	40899055	MGEBVOUAQCYFFI-UHFFFAOYSA-N	303.322	0.816	30	1	DCEF	
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(N)=O)C1=N	40505564	VBFCBKLFZATVJQ-SSDOTTSWSA-N	317.305	0.397	30	1	DCEF	
CC(C)(C)ONC(=O)c1ccc(-n2cc(C(=O)NO)nn2)cc1	95808959	GEWGERZQHDRHLW-UHFFFAOYSA-N	319.321	0.846	30	1	DCEF	
O=C1N[C@@H](CCO)C(=O)/C1=C(/O)Cc1ccc([N+](=O)[O-])cc1	169309539	GMSDNVPUIOZENV-OQDIYGIBSA-N	306.274	0.399	30	1	DCEF	
CC(=O)OC[C@@]12[C@H](C=C(C)C[C@H]1O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@]12CO2	2356859298	STALRVVTTNCRSI-GCQFEJBASA-N	324.373	0.554	30	1	DCEF	
Cc1cc(O)c2c(c1)O[C@@]13C(=O)N(C)[C@@H](CC=C1C2=O)[C@H]3O	26636781	SOHNEJINHDIELZ-JNHRWOMLSA-N	301.298	0.546	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](O)[C@@H]12)[C@H](O)C(=O)[C@]3(C)OC	238783100	GAMKIMZLPVTBDV-ZNEBIXLDSA-N	308.330	0.130	30	1	DCEF	
CCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857763474	SWXLXJKZXWGSAS-JNHVFCGISA-N	304.383	0.330	30	1	DCEF	
C=C1CCC(=C(C)C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356445210	YOZQMZVYGFZOLZ-AYCBFJCHSA-N	314.378	0.248	30	1	DCEF	
CCCCCCCCO[C@@H]1O[C@H](COC)[C@H](O)[C@H](O)[C@H]1O	73220735	GLRHCEAXTCGGBR-GZBLMMOJSA-N	306.399	0.818	30	1	DCEF	
CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(C(N)=NO)cc1	653805826	RBYYNKXVWWWJOY-SNVBAGLBSA-N	324.337	0.852	30	1	DCEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@]2(CC[C@]3(O)[C@H]1C5)CO2	253637576	JEPCLIUXNHCZQU-JGRFCZEVSA-N	315.369	0.945	30	1	DCEF	
Cc1ncc(COP(=O)(O)O)c(/C=C/C(=O)C(=O)O)c1O	58631618	FYMYHYJKCICXRI-NSCUHMNNSA-N	317.190	0.372	30	1	DCEF	in-vitro
C[C@]12CC[C@H](O)[C@]3(C)C(=O)O[C@H]([C@@H]4O[C@@]45COC(=O)C=C51)[C@H]23	2356723335	FPHTXVPKBSQQAM-CAQLVAQQSA-N	306.314	0.330	30	1	DCEF	
CO[C@@H]1CC(=O)C([C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)CC(C)=O)=C1C	523041530	JSYNGAUVSINTIH-KJMJJSJTSA-N	310.346	0.808	30	1	DCEF	biogenic
CC(=O)NC1=C(NCCN(C)C)C(=O)c2ccccc2C1=O	31851173	HFKQOPNYWJJXKP-UHFFFAOYSA-N	301.346	0.565	30	1	DCEF	
CCN(C(C)=O)/C(=N\[N+](=O)[O-])N(C[C@@H]1CCOC1)C(C)=O	98083803	AUAVTZQBFCMOHM-UMAGAQSHSA-N	300.315	0.288	30	1	DCEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(C)(=O)=O	26376176	CPSSEDFOUMPKMR-MRVPVSSYSA-N	317.323	0.250	30	1	DCEF	
CN(C)S(=O)(=O)CCc1nc2cc(C#N)c(C#N)cc2[nH]1	586931945	QEHNLWFARPEISB-UHFFFAOYSA-N	303.347	0.740	30	1	DCEF	
COCCN1C(=O)CO[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]21	2356286321	JLBDLYKLZMCJQN-QWHCGFSZSA-N	302.334	0.016	30	1	DCEF	
COc1cc(O)c2c(c1)C(=O)[C@]13OC(C)=CC(=O)[C@]1(O3)[C@@H]2O	2356722544	KEIJFRPZODFUBZ-QLFBSQMISA-N	304.254	0.599	30	1	DCEF	
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H]([C@@H](O)[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O	2356400597	DCPZHDYUXBYXIR-CHFZEGSISA-N	322.357	0.868	30	1	DCEF	
COC1=CC(=O)c2c(O)c(CO)c(C[C@H](C)O)c(O)c2C1=O	13327980	PVUMOWLOJMWXJT-LURJTMIESA-N	308.286	0.423	30	1	DCEF	biogenic
CCOc1nc(NC(=O)CN2CCC(O)CC2)cc(N)c1C#N	14960121	OPLYAGXSXQZTGM-UHFFFAOYSA-N	319.365	0.329	30	1	DCEF	
C=CCn1c(=O)c(C)cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	40651315	JTSRTJFOYKHHBB-OUAUKWLOSA-N	307.310	0.463	30	1	DCEF	
CC1=C(CNS(N)(=O)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	45262099	PHZXMUSQOWJONX-AWEZNQCLSA-N	324.402	0.466	30	1	DCEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)[C@H]21	137399690	QIIYMTARGYHPHO-UAQNWJKASA-N	322.357	0.581	30	1	DCEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\OC2=O	169318080	SZWCHALSJFQOLL-MMOUITENSA-N	320.297	0.779	30	1	DCEF	
CC(C)(O)C=C[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]1O	2356360640	KPKVAUACKDHOFR-WWGRRREGSA-N	312.362	0.192	30	1	DCEF	
CNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@H](C)CO[C@@H]1[C@@H]23	53006586	KAIYBVOEUVKEAO-PYSYBHHASA-N	308.309	0.379	30	1	DCEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)C[C@@H]3O[C@@H]3[C@@H]21	2356504802	GFAJBEJRPZDCKF-ZXLFTWGESA-N	306.314	0.494	30	1	DCEF	
CS(=O)(=O)OCCn1ccc2c1C(=O)c1cnccc1C2=O	71331221	BSUWEPVAWKNOSQ-UHFFFAOYSA-N	320.326	0.635	30	1	DCEF	
N#CCOC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1	169347859	QYIAGHVRHLXEEH-LBPRGKRZSA-N	319.317	0.614	30	1	DCEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@@H](O)[C@H]1O	14502914	QSGQMXJNFWYWMM-YCZXMDSKSA-N	321.329	0.530	30	1	DCEF	endogenous,in-man
C=CCNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)S1	40510553	PFUSUHXAXOXIIN-CIUDSAMLSA-N	322.394	0.364	30	1	DCEF	
CS(=O)(=O)/N=C/N[C@@H](CC1CCCCC1)C(=O)NCC#N	82065749	XECXCUDPLWVBLH-LBPRGKRZSA-N	314.411	0.543	30	1	DCEF	
O=c1nc(/N=C\N2CCCC2)ccn1[C@H]1C[C@@H](F)[C@@H](CO)O1	169314915	QZWCOWSNHGLTJD-VUQVAIAZSA-N	310.329	0.617	30	1	DCEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](O)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	238745962	JFZHPKCGMPFGFG-FDCPPYJTSA-N	322.357	0.870	30	1	DCEF	
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356499492	FLXYFXDZJHWWGW-ZTYXSZCMSA-N	316.394	0.494	30	1	DCEF	
N#Cc1ccc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)cc1	2356744973	SZHLXVAXEREZIJ-HZMVEIRTSA-N	323.352	0.961	30	1	DCEF	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O	100885732	ZHWWCDADWVPXBV-UUASQNMZSA-N	305.250	0.365	30	1	DCEF	
C=N[C@H](Cc1c[nH]c2ccccc12)C(=O)C1C(N)=NC(=N)N=C1N	71317937	BPDFNYFDGBNFMB-LLVKDONJSA-N	323.360	0.628	30	1	DCEF	
C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(C)(=O)=O	10450347	GIKOOWSLLXGCTM-MRVPVSSYSA-N	306.771	0.996	30	1	DCEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2nc(N)ccc2=O)[C@@H]1O	26670903	RUPANEHGLFQGCL-CABCVRRESA-N	312.329	0.818	30	1	DCEF	
CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O	48999040	STOSWQQWXAYMDC-SCVCMEIPSA-N	317.455	0.463	30	1	DCEF	
CCOC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@@H]3O[C@@H]32)C1	66138566	OZOMYOORCOATGC-ATZCPNFKSA-N	316.107	0.694	30	1	DCEF	
O=C(O)C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	138670463	GXUKKEFUHPCXET-GHXNOFRVSA-N	312.194	0.830	30	1	DCEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c[nH]c(=N)[nH]c-3n2)C1=O	587039928	XQLVCYQAFUQAEL-ZETCQYMHSA-N	304.335	0.510	30	1	DCEF	
COCCN1C(=O)CO[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21	2356756661	BGWAUGZRKFEHBY-JKSUJKDBSA-N	315.373	0.616	30	1	DCEF	
Cc1ncc(C)n2nc(C#Cc3nc(N4CCCC4)nn3C)nc12	217517471	YSTXVWWARIOPJL-UHFFFAOYSA-N	322.376	0.870	30	1	DCEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@H]2C2=C[C@@]3(O)OC[C@@]4(C)O[C@@]34C[C@]2(C)[C@H]1C	238761206	GNZBYFOSVVLSLN-LUAOVOFDSA-N	322.357	0.918	30	1	DCEF	
C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)[C@H](C)C(=O)O	253695370	NCRRVZWKRMMUSN-GMXVVIOVSA-N	322.361	0.966	30	1	DCEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	14693023	IRXDUBNENLKYTC-QOVIGXIDSA-N	324.373	0.554	30	1	DCEF	endogenous,in-man
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(CC#N)cc2)[C@H](O)[C@H]1O	257525382	QSGQMXJNFWYWMM-AGLUOJRNSA-N	321.329	0.530	30	1	DCEF	endogenous,in-man
CN1C(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28121676	PVXDIFSXSFASQL-OAHLLOKOSA-N	314.322	0.987	30	1	DCEF	
CCCCCCCCOC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	143954396	YDFXYULZFYYCHL-QMIVOQANSA-N	306.399	0.818	30	1	DCEF	
N[C@H](C=O)CSC1=CC(=O)C(=O)c2[nH]cc(CCC=O)c21	95635783	VQXPRZLOTSPJME-SECBINFHSA-N	306.343	0.512	30	1	DCEF	in-vitro
CCOC(=O)[C@H](C=O)[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963513171	ZIKYYUVEULILOZ-UHIISALHSA-N	321.329	0.719	30	1	DCEF