smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O	26172630	BCNBNTXBTOHTDY-GJZGRUSLSA-N	376.413	-1.201	30	1	GAEF	
OCC[C@H](O)CCC=CC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416671	BQDYRVLUVYEYKM-BOQPXBONSA-N	396.436	-1.554	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCO)C3=O)N1C[C@@H]1N[C@@H]12	43693276	NGPDIDRCQBRWME-QJIICXBUSA-N	393.396	-1.211	30	1	GAEF	
Nc1nc(N/N=C/c2cccnc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49019916	ANEJSULZGJKLOJ-FCQYHTOGSA-N	386.372	-1.139	30	1	GAEF	
OC/C=C/C#CC#CC#CC#C[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95919120	YYIMTIPDPUEBMB-GTSGEIALSA-N	376.361	-3.274	30	1	GAEF	biogenic,in-vitro
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(C#CC[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29465434	MYRWWGHDNMTNMA-MAIIBCCYSA-N	390.400	-1.714	30	1	GAEF	
CO[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O	34114096	LVCFAJQOVSJZGP-FTYOSLGDSA-N	379.435	-1.413	30	1	GAEF	in-vitro
CC=CC#CC#C[C@H](O)[C@@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356500840	DENOGTWTGDLIBH-LUMNHQOCSA-N	382.409	-1.946	30	1	GAEF	
COc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195482847	SOIJVVDWZTZYGW-XDQONWAOSA-N	394.384	-2.467	30	1	GAEF	
C=CC[C@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)N(C)OS(=O)(=O)O	2356742417	RUKHKRUHCMPMON-HDKHJMDYSA-N	375.421	-1.912	30	1	GAEF	
C[C@H](O)[C@]1(O)C[C@]2(CO)O[C@]2(C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	238743749	WXHVNOQGDMXILH-VYFXBGHASA-N	383.397	-1.509	30	1	GAEF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1C#CCCO	36175580	QNDKCBHETKHMDS-GARJFASQSA-N	376.258	-1.972	30	1	GAEF	
C[S@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](ON)C1	40843958	TYEVWDYPNMSFAG-NSFIYMRLSA-N	395.465	-1.137	30	1	GAEF	
CSCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593588	ZQKUEDRZCDZXIY-DCQBEOPESA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
C[n+]1ccccc1C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	95589911	HMIPKWBZZKZXHV-OWVAZHOYSA-O	390.372	-3.267	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)[C@H]4[C@@H](O)C(=O)O[C@@H](C[C@H]12)[C@@]34C	2356470634	AFJYIZMCHVBLPP-GFSCYIIVSA-N	396.436	-1.229	30	1	GAEF	
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	257522399	QJYOBEMAMLWZTF-RJGXYYNNSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
C=CC[C@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)N(C)OS(=O)(=O)O	2356742420	RUKHKRUHCMPMON-UPLHKLGHSA-N	375.421	-1.912	30	1	GAEF	
C=C[C@@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34943569	MYHSVHWQEVDFQT-WZIAPKHHSA-N	389.404	-2.411	30	1	GAEF	in-man
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14488942	NUKMOAMTVXXKKG-AWKNMCMDSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85911486	GUFJTWBPQBCRFN-QBGFMCOWSA-N	377.393	-2.577	30	1	GAEF	in-man
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@](C)(O)[C@H](O)[C@@H](O)[C@H]2[C@]31C	255219567	IIIGLEGIVYUBSZ-ADHHFTKLSA-N	396.436	-1.086	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752114	DZEALCQVCAOHSL-WPUMOJKTSA-N	380.390	-2.766	30	1	GAEF	
O=c1ccn([C@H]2O[C@@H](CO/N=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693589	JZTAQMIVEUNARQ-NKOGHEFMSA-N	379.325	-1.382	30	1	GAEF	
C[S@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](N)C1	169295137	SIOFTQGEZPWWSG-SFGWRGHGSA-N	379.466	-1.068	30	1	GAEF	
C[C@@H]1C(=O)C2=C(C(=O)C13OCCO3)[C@H](COC(N)=O)[C@@]1(O)[C@@H]3[C@H](CN21)N3C	13884859	AVVBHOBTHFCCFQ-AEUPBIFKSA-N	379.369	-1.817	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCO)C3=O)N1C[C@@H]1N[C@H]12	169369576	NGPDIDRCQBRWME-ORRLFDBISA-N	393.396	-1.211	30	1	GAEF	
C=C[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	48998785	SDTSYSCSVROVIV-JMYSWPCSSA-N	398.372	-3.125	30	1	GAEF	
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@H](C)O1	85843865	QJYOBEMAMLWZTF-PRUKSSBISA-N	376.314	-1.952	30	1	GAEF	in-man
CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNC(=O)C1CC1	198823005	WAJNLNKJNMQSDW-IINAIABHSA-N	399.404	-3.252	30	1	GAEF	
CC[C@H](C)CN=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356834762	KEOFZEINZJWJPM-QKAQJGQXSA-N	389.448	-1.259	30	1	GAEF	
N#Cc1c(-c2ccccc2)nc(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=O	31871818	YEMPSUVPEYNEAA-FXBFXLCLSA-N	375.337	-1.540	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC=[N+](C)C)C3=O)N1C[C@@H]1N[C@H]12	253636261	WZMFNIVNLYRDDE-PIHOGDGFSA-O	390.420	-1.720	30	1	GAEF	
C[S@+](CC[C@@H](N)C(N)=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42965497	CLVGVJYNWLNSHV-HMVYIQOASA-O	398.469	-2.522	30	1	GAEF	
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	58631759	HKDGHOCNKASZRS-QCOQDYPWSA-N	375.834	-1.062	30	1	GAEF	in-vitro
CO[C@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356575826	CQHVYUDLQLYNAI-WEMPENOZSA-N	376.358	-2.936	30	1	GAEF	
C=C1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C([C@@H](O)OC)[C@H]2C[C@H]1O	2356619117	TXZBXNYXMDKPRV-NINILWJBSA-N	390.385	-2.439	30	1	GAEF	
COCC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C(=O)[C@@H]1O[C@]12C	2356637481	UHNCQQOEDQQSAD-DPGLZKCSSA-N	388.369	-2.338	30	1	GAEF	
C[S@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1C=C[C@H](N)C1	13650938	SIOFTQGEZPWWSG-DNCNRKPISA-N	379.466	-1.068	30	1	GAEF	
CO[C@H]1CNCC[C@H]1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168573	WZHUDOYTKACWPY-ZNSHCXBVSA-N	378.407	-1.518	30	1	GAEF	
C[C@H](O)[C@@H]1OC(=O)C=C2[C@]3(C)[C@H](O)[C@H](O)[C@H](O)[C@]4(C)C(=O)O[C@@H]([C@H]5O[C@@]215)[C@H]34	2356598685	XPNMRKYBBVWJQO-VUMZZDFBSA-N	382.365	-1.979	30	1	GAEF	
C[C@]12O[C@@H]1[C@H]1OC[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)O[C@H](O)[C@H]2[C@@H]31	2356425953	UCKVOYDKXYNCPP-XFTIXEQPSA-N	376.358	-3.104	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCO)C3=O)N1C[C@H]1N[C@H]12	101366839	PQNVDJLPWLFSPY-GGOTUNQTSA-N	392.412	-1.638	30	1	GAEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104365728	AASAENAURCLYSI-RKYDIHNDSA-N	378.377	-1.031	30	1	GAEF	in-man
CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356316408	GGHLCSITQGZBES-YXCNIWHNSA-N	391.420	-2.608	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC(N)=O)C3=O)N1C[C@H]1N[C@H]12	100997412	FCQPMCAXUSVCAU-QGNDNYQJSA-N	391.384	-2.535	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34943363	DYAQCRHEYVANDL-XJIDRUKESA-N	391.420	-2.187	30	1	GAEF	in-man
CC(C)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593072	SKLKAEFXBVWMJP-JKYVDQMQSA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29465431	MYRWWGHDNMTNMA-WNSKEUHGSA-N	390.400	-1.714	30	1	GAEF	
C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	255988981	MYHSVHWQEVDFQT-DOQBVLNPSA-N	389.404	-2.411	30	1	GAEF	
Nc1nc(C#CC2(O)CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	26376172	JEPMZJFYPKIARB-DPBRGUSISA-N	375.385	-1.323	30	1	GAEF	
C[C@H](O)[C@@H]1OC(=O)C=C2[C@@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@]2(C)[C@@H]13	2356598682	XPNMRKYBBVWJQO-BOPHJMDZSA-N	382.365	-1.979	30	1	GAEF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1C#CCCO	36175576	QNDKCBHETKHMDS-DCAQKATOSA-N	376.258	-1.972	30	1	GAEF	
OCC=CC#CC#CC#CC#C[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356516390	WIAJGNXLLROFOG-WXJALIKYSA-N	376.361	-3.274	30	1	GAEF	
CN(C)/C(O)=N/C1=NC(=O)[C@H](N(C)C(=O)C[C@@H](N)CCCNC(=N)N)CN1	66074458	VEVKGKORHQLKIL-VHSXEESVSA-N	383.457	-2.245	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257542356	SKLKAEFXBVWMJP-FPZWIRDLSA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
CC[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O	26571460	KADSSPXLTOAMJC-TUKFIYPTSA-N	377.404	-1.016	30	1	GAEF	
CC[C@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)C#N)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)O	2356432395	ZPCZUCCAEZBWFU-AYKBQJSISA-N	391.417	-1.576	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053555	UOPMCWHYLKOBAX-AKCXZPCTSA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
O=S(=O)(O)/[N+]([O-])=C(/CCCO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238741900	PKSQVDCQIJGAAU-GLVDENFASA-N	377.393	-2.996	30	1	GAEF	
C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	1857566249	XWVQVRRCQQSPDU-WHUDRKENSA-N	390.400	-1.141	30	1	GAEF	
N#Cc1nc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2nc1C#N	587221054	PLPLGNZSBKLLRN-NKWVEPMBSA-N	386.328	-1.600	30	1	GAEF	
CO[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12	38146190	CQHVYUDLQLYNAI-ZVQRBJDRSA-N	376.358	-2.936	30	3	GAEF	
N#C[C@H](CN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)N[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	22924478	BTGYSUHNSKOEKC-KAKKOPDFSA-N	379.366	-5.703	30	1	GAEF	in-man
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@@H]1[C@H]2N1C	58563620	NAXADCSPQHIPOL-LIYNPPKDSA-N	393.396	-1.259	30	1	GAEF	
CC(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356653793	PMWFORPJUWEXBG-JPEVMTGWSA-N	393.389	-3.184	30	1	GAEF	
C#CCN(C)C1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@@H]3N[C@@H]3CN21	43450367	INOVXVAVYFCWCG-WPTVWNQNSA-N	386.408	-1.045	30	1	GAEF	
CC(=O)NC(=N)NCCC[C@H](N)CC(=O)N(C)[C@H]1CNC(/N=C(/N)O)=NC1=O	66076726	UAZHNMWZHFSIHI-UWVGGRQHSA-N	397.440	-2.670	30	1	GAEF	
C=CCC[C@@]1(O)[C@H](O)[C@@H](O[C@@]2(CO)O[C@H](CO)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H]1O	254081945	ZTCFWFSSFJXJPS-GNQYZWCDSA-N	396.389	-4.059	30	1	GAEF	
N=C(N)NCCC[C@H]1N[C@@]2(O)CO[C@H](n3ccc(=N)nc3O)[C@@H](C2)OC1=NO	2356401353	ALPHITMCKFMALM-VGKCBKCPSA-N	396.408	-1.916	30	1	GAEF	
C[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356477449	WQAKVIGMLXMARS-DOQBVLNPSA-N	391.420	-2.608	30	1	GAEF	
C=C[C@H](C#CC#CC/C=C\CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14449115	MBJLYSAPIVPYNP-LIPYOUOLSA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
C[S@@+](CC[C@H](N)C(N)=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42965491	CLVGVJYNWLNSHV-LQVRXUTBSA-O	398.469	-2.522	30	1	GAEF	
CC(C)(O)C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097562	DYAQCRHEYVANDL-YZTFLWGASA-N	391.420	-2.187	30	1	GAEF	in-vitro
CN(C(=O)C[C@@H](N)C[C@H]1CCN(C(=N)N)C1)[C@H]1CN/C(=N/C(N)=O)N=C1O	66136629	MJEDKHMQKDAVOQ-UTLUCORTSA-N	381.441	-1.869	30	1	GAEF	
O=C1OCC[C@@]2(O)C1=CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2[C@@H]1CO1	2356695073	SASRTFVIQCGADD-AOBWJSDXSA-N	390.341	-3.264	30	1	GAEF	
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@H]1O	2356574763	MGEICUVBTAEZNP-OJMFKOBASA-N	383.350	-5.411	30	1	GAEF	
CC(C)O/N=C(\C(=O)N[C@H]1CN(S(=O)(=O)O)C1=O)c1csc(N)n1	26573433	WNXMFSWHSBYYCD-IIOAWBJGSA-N	377.404	-1.016	30	1	GAEF	
C=CCC[C@]1(O)[C@H](O)[C@@H](O[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](CO)[C@H]1O	31870630	ZTCFWFSSFJXJPS-PWQSXJMUSA-N	396.389	-4.059	30	1	GAEF	
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)C[C@@H](O)[C@]2(C)[C@@H]13	2356834881	KFIOGBMQKVALQG-NEPIEVSISA-N	396.392	-1.588	30	1	GAEF	
C=C[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O	26573437	LCFQFPBPDTUCGC-TUKFIYPTSA-N	375.388	-1.240	30	1	GAEF	
C[C@H](O)[C@]1(O)C[C@]2(CO)O[C@]2(C)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23	2356555471	WXHVNOQGDMXILH-WXEPNLKWSA-N	383.397	-1.509	30	1	GAEF	
N[C@@]1(Cc2ccc(O)cc2)C(=O)NC(=O)N/C1=N/C[C@H](O)[C@H](O)[C@H](O)CO	263614863	XETIGMNRSOUDLK-MEQWQQMJSA-N	382.373	-3.055	30	1	GAEF	in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCO)C3=O)N1C[C@@H]1N[C@@H]12	100823094	PQNVDJLPWLFSPY-QJIICXBUSA-N	392.412	-1.638	30	1	GAEF	
C=C(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356557764	BHUCUDQLYLLDIA-PVPMZZKRSA-N	391.373	-3.266	30	1	GAEF	
C=C[C@@H]1[C@H](CCO)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520969	GHRNLKSWTKHISE-ZSEFIGMYSA-N	390.385	-1.983	30	1	GAEF	
C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356726152	GUFJTWBPQBCRFN-ZVMXLZMCSA-N	377.393	-2.577	30	1	GAEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCCO)=C(C)C1=O)[C@@H]2COC(N)=O	169369577	NGPDIDRCQBRWME-CHUQCCFNSA-N	393.396	-1.211	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257411409	DYAQCRHEYVANDL-TVSKZUBDSA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
Cc1ccc(C(=O)/N=C2/NC(=O)[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1	299839231	QXBIXBDKPICVQG-KEBCXIEDSA-N	382.394	-1.476	30	1	GAEF	
CO[C@H]1[C@@H]2CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356511882	JQTHDOYIZIIRDJ-WEMPENOZSA-N	378.374	-3.060	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38792118	SYVVJZLOTVDBCP-BZVDQRPCSA-N	375.421	-1.157	30	1	GAEF	in-vitro
CC1=C(O)C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2C1=O	238785042	JFPQEUOLHOMSTA-ACMQDLBVSA-N	382.321	-1.218	30	1	GAEF	
CC[C@@](O)(C(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@@H](C)C#N)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O	238789782	ZPCZUCCAEZBWFU-ROGDBICXSA-N	391.417	-1.576	30	1	GAEF	
O=C1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)Oc2cc(Cl)ccc2N1O	2356478252	XEGGMKDQOCMCAD-DMDLKNQCSA-N	377.733	-1.403	30	1	GAEF	
O=C[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	2356722312	CTACCNONTMAGGQ-QYHZGJPDSA-N	386.306	-6.101	30	1	GAEF	
CC(C)[C@@H](NC(=O)[C@@H](CS)NC(=O)CCC[C@H](N)C(=O)O)S(=O)(=O)O	29556219	SLYPAEUXHCDCFQ-SBMIAAHKSA-N	399.491	-1.031	30	1	GAEF	
N#C[C@H](CN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	257390067	BTGYSUHNSKOEKC-TVLZPCDYSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@]3(C)[C@@H]4O[C@@H]4[C@H](O)[C@]4(C)C(=O)O[C@@H]([C@H]5O[C@@]215)[C@H]34	2356418510	LCHSSOYHOCFOEO-YDDUDPGXSA-N	394.376	-1.571	30	1	GAEF	
CC=CC#CC#C[C@H](O)[C@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356500842	DENOGTWTGDLIBH-RUOITVIXSA-N	382.409	-1.946	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@H]3[C@@]14CO[C@@]3(C)[C@@H](O)[C@@H](O)[C@@H]42	2356424120	KDVYRSSTPWSAJC-QGNYROGASA-N	394.420	-1.068	30	1	GAEF	
C[C@H]1NCC(COP(=O)(O)O)=C(CN[C@@H](/C=C/OCCN)C(=O)O)C1=O	2047170	YUVPJAIAVDYTLF-SPQVTABLSA-N	393.333	-1.515	30	1	GAEF	in-vitro
CC(=O)N[C@H](C=O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	2356632731	QCQYVCMYGCHVMR-MUOYFRPXSA-N	383.350	-5.411	30	1	GAEF	
CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356316405	GGHLCSITQGZBES-INDGLOLGSA-N	391.420	-2.608	30	1	GAEF	
C=C(C)CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	86049968	DZEALCQVCAOHSL-UUWXWALYSA-N	380.390	-2.766	30	1	GAEF	in-man
C=C[C@H](C#CC#CC/C=C\CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85845681	MBJLYSAPIVPYNP-ITDUSHAYSA-N	380.393	-1.126	30	1	GAEF	in-man
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356405659	ZWNBIKICXYSVLE-LVDIZDDCSA-N	380.390	-2.768	30	1	GAEF	
C[S@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](N)C1	40723705	SIOFTQGEZPWWSG-ADFIHLDGSA-N	379.466	-1.068	30	1	GAEF	
CSCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356414592	ZQKUEDRZCDZXIY-INDGLOLGSA-N	393.461	-1.595	30	1	GAEF	
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)N/C1=C/c1ccc(Cl)cc1	195466376	FBQZTHBJNAZPRM-IKGCYGJASA-N	398.803	-1.822	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	263591947	YWLHMGHAJLADMO-XVNMMAERSA-N	396.425	-2.321	30	3	GAEF	
C=C[C@H]1C2=C(C(=O)OCC2)[C@H](OC)O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356673420	MUKQLKZEUVJQEM-BBJICAHESA-N	388.369	-1.823	30	1	GAEF	
C[S@+](CCC[C@@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42966791	MSHZOBDXQWVFCO-GYEZSJTGSA-N	394.481	-1.093	30	1	GAEF	
CC#CC#CC#C/C=C/CC[C@H](CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38623536	BBDICNGPTGOCAK-NFIGITGFSA-N	378.421	-1.080	30	1	GAEF	
C/C=C/C#CC#C[C@H](O)[C@@H](/C=C/CCCO)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	71789776	MFFDIDUWAXLTDS-CHDDBIMVSA-N	382.409	-1.599	30	1	GAEF	
C=CCn1c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106989	JEOJPSUWQLWEMN-YHZLNDEXSA-N	385.402	-2.004	30	1	GAEF	
CC(=O)N[C@H]1[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O[C@H](CO)[C@H](O)[C@@H]1O	238748668	WGFRERGCCNWVHK-BOPCDOEQSA-N	383.350	-5.411	30	1	GAEF	
O=C1C[C@@H](O)[C@@H](CC#CC#CC#CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356425726	KKIIZMKFDHXYQU-RYJUIXMKSA-N	380.349	-3.120	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356846732	OQGARELXIIUCLH-VCZOWXPWSA-N	394.417	-2.379	30	1	GAEF	
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nccs1	13526075	FOGVEVTZPZCRAO-UTUOFQBUSA-N	396.473	-1.154	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(/N=C/N(C)C)C3=O)N1C[C@@H]1N[C@H]12	169368746	WZMFNIVNLYRDDE-ROSUFWBSSA-N	389.412	-1.020	30	1	GAEF	
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14507095	GUFJTWBPQBCRFN-BWWYVUJFSA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
C[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356329609	ILTFVMUFIPWFNK-QSJAUQRVSA-N	391.420	-2.187	30	1	GAEF	
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	257522397	QJYOBEMAMLWZTF-BPPAADSDSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
C[C@H](CO)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356311889	WBEURZQPTUQTBS-NKFPBIFCSA-N	377.393	-3.141	30	1	GAEF	
N#C[C@H](CN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	257390066	BTGYSUHNSKOEKC-QOMOSDRNSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
CCOC(=O)CNC(=O)[C@H](CCC(=O)NO)NC(=O)CC[C@H](N)C(=O)O	5579201	KYGNJBZEMHUOCT-IUCAKERBSA-N	376.366	-2.372	30	1	GAEF	
O=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2cc(Cl)ccc2N1O	95910132	XEGGMKDQOCMCAD-TWTZXXGESA-N	377.733	-1.403	30	1	GAEF	biogenic,in-vitro
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169331126	CYBBORYBZUEFNP-NXHCEVHQSA-N	382.431	-2.443	30	1	GAEF	
CO[C@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@H]12	254169502	YIFIDWHAVPVPSD-GPJLEFBOSA-N	378.385	-2.028	30	1	GAEF	
C=C(COC(=O)c1ccc(O)cc1)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238777846	SPSBHTOJRSLHKS-PTENTFFRSA-N	395.364	-1.186	30	1	GAEF	
Cc1ccc(-c2nc(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(=O)c2C#N)cc1	299815648	WGWFZQMAQHHFSO-MAVRREBHSA-N	389.364	-1.232	30	1	GAEF	
C=C1[C@@H](O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	35455092	AFFNBNJOIDYUQN-KVXGQLQQSA-N	388.369	-2.231	30	1	GAEF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CS)C(N)=O	49015683	UDIHHFINAMDEFA-YUMQZZPRSA-N	376.439	-2.501	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257542357	SKLKAEFXBVWMJP-FSTDJNAUSA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)[C@@H](C)C4(OCCO4)C3=O)N1C[C@H]1[C@@H]2N1C	26666524	WYDOZSKHEOINNA-IHENQRHBSA-N	393.396	-1.163	30	1	GAEF	
N#C[C@@H](CN[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	23359536	BTGYSUHNSKOEKC-CZRYZIOHSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14507100	GUFJTWBPQBCRFN-HFPMDXQJSA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
COc1ccc(/C=C2\N/C(=N\N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195482802	SOIJVVDWZTZYGW-VBKXOSSMSA-N	394.384	-2.467	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC[C@H](OC)[C@H]21	238744457	IFQDEJFBZLWXHW-LCGRZRGJSA-N	388.369	-1.967	30	1	GAEF	
OCC=CC#CC#CC=C[C@H](CCCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356467477	SEILEXLUXQOARF-NADOGSGZSA-N	396.436	-1.554	30	1	GAEF	
C=C(COC(=O)c1ccc(O)cc1)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356519929	SPSBHTOJRSLHKS-RPSTWBSGSA-N	395.364	-1.186	30	1	GAEF	
O=C1OCC[C@@]2(O)C1=CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2[C@H]1CO1	2356695074	SASRTFVIQCGADD-GAKOMCPZSA-N	390.341	-3.264	30	1	GAEF	
C=C(COC(=O)c1ccc(O)cc1)[C@@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356519928	SPSBHTOJRSLHKS-NTCWUJLTSA-N	395.364	-1.186	30	1	GAEF	
CC[C@@](C)(C#N)O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85880568	NUKMOAMTVXXKKG-DVPBECKGSA-N	393.389	-3.042	30	1	GAEF	in-man
N=C(N)NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1	103223450	GQPONKNJUVUZAZ-UHFFFAOYSA-O	377.406	-1.117	30	1	GAEF	
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O	2356574761	MGEICUVBTAEZNP-GONPFROHSA-N	383.350	-5.411	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N=CN(C)C)C3=O)N1C[C@H]1N[C@@H]12	256333011	WZMFNIVNLYRDDE-KWPVARAFSA-N	389.412	-1.020	30	1	GAEF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(C#CC[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29465437	MYRWWGHDNMTNMA-IDNFGUJWSA-N	390.400	-1.714	30	1	GAEF	
C=C(C)CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	86049964	DZEALCQVCAOHSL-GCGZZSRJSA-N	380.390	-2.766	30	1	GAEF	in-man
CC(C)(O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356550382	DYAQCRHEYVANDL-IOSJIYNYSA-N	391.420	-2.187	30	1	GAEF	
O=c1ccn([C@H]2O[C@@H](CO/N=C/c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1	87613277	GUGKFUISVCSURC-ZTKMJIAUSA-N	395.324	-1.677	30	1	GAEF	
C[C@H](CO)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356311890	WBEURZQPTUQTBS-PSPSRFIOSA-N	377.393	-3.141	30	1	GAEF	
C=C[C@@H]1[C@H](CC=O)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	105495390	CSKKDSFETGLMSB-YRGTUIOLSA-N	388.369	-1.777	30	1	GAEF	
O=C(OC[C@@H]1CNCCCO1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	473213477	JOCNFPCECUDFRC-DCAQKATOSA-N	379.391	-1.089	30	1	GAEF	
N=C(N)NCCC[C@@H]1N[C@]2(CO[C@H](n3ccc(=N)nc3O)[C@H](O)C2)OC1=NO	2356383324	JKRXVYVRIXZNTR-GDGVSTKUSA-N	396.408	-1.916	30	1	GAEF	
CC(C)(O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356550386	DYAQCRHEYVANDL-YXCNIWHNSA-N	391.420	-2.187	30	1	GAEF	
CC[C@H](C)CN=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356834764	KEOFZEINZJWJPM-YLZYEPSMSA-N	389.448	-1.259	30	1	GAEF	
CO[C@]12[C@@H]3[C@H](CN1C1=C(C(=O)C4(OCCO4)[C@@H](C)C1=O)[C@@H]2COC(N)=O)N3C	38150106	WYDOZSKHEOINNA-ZLERVYCSSA-N	393.396	-1.163	30	1	GAEF	
C[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1/N=C(\N)C(=O)O	13783512	PVTHJAPFENJVNC-OZFQFZMOSA-N	379.366	-4.538	30	1	GAEF	
CC(C)(C)/[N+]([O-])=C/C1=CC[C@@H](C(=O)NC[C@@H](O)NC(CO)(CO)CO)C=C1	28710948	QIMPYFNVTVKJHQ-NGHRBZRISA-N	385.461	-1.392	30	1	GAEF	
CN(C(=O)C[C@@H](N)CS(=O)(=O)CCN)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26641870	SCYKSSJWRUVIEF-HTQZYQBOSA-N	377.427	-3.737	30	1	GAEF	
C=C[C@@H](C#CC#CC/C=C\CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257480308	MBJLYSAPIVPYNP-APZNELHWSA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
C=C[C@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356347381	OVOZQKZLTLWRCL-JHPFDOEKSA-N	398.364	-1.101	30	1	GAEF	
O=[N+]([O-])c1ccc(/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	58638440	GUSXRMQWONZMDY-IVSPNHRTSA-N	386.386	-1.807	30	1	GAEF	in-vitro
O=C(N[C@H](CO)C1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168591	UUNJCQPBTVXPKQ-UTUOFQBUSA-N	392.434	-1.534	30	1	GAEF	
CC[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356588918	MHOJGJYNQDZGAQ-GWMGTZGCSA-N	391.420	-2.329	30	1	GAEF	
CSCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257793727	ZQKUEDRZCDZXIY-JLEHPTMVSA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
C[S@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1C=C[C@@H](ON)C1	13741356	TYEVWDYPNMSFAG-ZSOBDLCLSA-N	395.465	-1.137	30	1	GAEF	
CC(C)(C)/[N+]([O-])=C/C1=CC[C@H](C(=O)NC[C@@H](O)NC(CO)(CO)CO)C=C1	28710949	QIMPYFNVTVKJHQ-URPPBFRUSA-N	385.461	-1.392	30	1	GAEF	
C=C[C@@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13525765	MYHSVHWQEVDFQT-QSKOKFRPSA-N	389.404	-2.411	30	1	GAEF	in-vitro
C[S@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@H](ON)C1	253652010	TYEVWDYPNMSFAG-KUICMIDMSA-N	395.465	-1.137	30	1	GAEF	
CC#CC#CC#CC=CC=C[C@H](CCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356485542	KLTXRQGABURCIX-NADOGSGZSA-N	376.405	-1.304	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](N)C1	195285287	SIOFTQGEZPWWSG-FBTNVNGTSA-N	379.466	-1.068	30	1	GAEF	
N#Cc1nc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2nc1C#N	587223972	XRABRLKMFOGPQM-RQJHMYQMSA-N	386.328	-1.080	30	1	GAEF	
C=C1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C([C@H](O)OC)[C@H]2C[C@H]1O	2356619116	TXZBXNYXMDKPRV-IRAXUTCPSA-N	390.385	-2.439	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356508667	MTXHSRQBZHUBTP-UJMNSMAVSA-N	393.389	-3.040	30	1	GAEF	
COC1=C(NCCS(=O)(=O)O)C[C@](O)(CO)CC1=N[C@H](CO)C(=O)O	2356786363	AOCALUVPWCCAHK-ZWNOBZJWSA-N	382.391	-2.275	30	1	GAEF	
C[S@](=O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356815718	CUNSBMOUFHIPGQ-KYYOXOHKSA-N	395.433	-2.969	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC=[N+](C)C)C3=O)N1C[C@H]1N[C@H]12	169306193	WZMFNIVNLYRDDE-GGOTUNQTSA-O	390.420	-1.720	30	1	GAEF	
N#C[C@@H](CN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	238754089	BTGYSUHNSKOEKC-KDVPNKOHSA-N	379.366	-5.703	30	1	GAEF	
C/C=C\C#CC#C[C@@H](O)[C@H](/C=C/CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238779684	DENOGTWTGDLIBH-VBISFDRMSA-N	382.409	-1.946	30	1	GAEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2[C@]31C	255219568	IIIGLEGIVYUBSZ-AWGRNEAOSA-N	396.436	-1.086	30	1	GAEF	
C=C[C@H](O)C/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	59589377	MYHSVHWQEVDFQT-YPHXUCGDSA-N	389.404	-2.411	30	1	GAEF	biogenic,in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(/N=C/N(C)C)C3=O)N1C[C@@H]1N[C@@H]12	84462605	WZMFNIVNLYRDDE-ZCMHTCKSSA-N	389.412	-1.020	30	1	GAEF	
CC[C@H](CO)N=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356552119	DIJOEKQXQCQYHA-PXSBVEPCSA-N	391.420	-2.534	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13380438	SYVVJZLOTVDBCP-VNNJMEEBSA-N	375.421	-1.157	30	1	GAEF	in-man
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356405661	ZWNBIKICXYSVLE-XJRHGFRFSA-N	380.390	-2.768	30	1	GAEF	
CN(C(=O)C[C@H](N)c1cccc(NC(=N)N)c1)[C@H]1CN=C(/N=C(/N)O)NC1=O	38140696	NHIPJXGMSMVCFO-QWRGUYRKSA-N	389.420	-1.433	30	1	GAEF	
N=C(N)NCCC[C@H]1N[C@]2(O)CO[C@@H](n3ccc(N)nc3=O)[C@@H](C2)O/C1=N\O	238778996	ALPHITMCKFMALM-ZXYFPZLESA-N	396.408	-2.159	30	1	GAEF	
C=CCC[C@@]1(O)[C@H](O)[C@@H](O[C@@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@@H](CO)[C@H]1O	254081953	ZTCFWFSSFJXJPS-QSGJULFDSA-N	396.389	-4.059	30	1	GAEF	
C[S@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@H](N)C1	299810660	SIOFTQGEZPWWSG-JORWVJSVSA-N	379.466	-1.068	30	1	GAEF	
C=C[C@@H]1[C@H](CC=O)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	299847554	CSKKDSFETGLMSB-GCRKEQPQSA-N	388.369	-1.777	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485502	UOPMCWHYLKOBAX-UBZHQMDQSA-N	398.408	-1.932	30	1	GAEF	in-man
C[C@H]1[C@H](O)[C@@]23O[C@]2([C@@H](O)[C@@]1(O)C(=O)[C@H]1O[C@@H]1C)[C@H](O)c1c(O)cccc1C3=O	82230511	ZGZVMKCZHDIFQA-BHFKPBHESA-N	392.360	-1.411	30	1	GAEF	
COc1ccc(/C=C2\N/C(=N\N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195482807	SOIJVVDWZTZYGW-RPQOBVDCSA-N	394.384	-2.467	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](OC)C[C@H]21	238758251	RAYZRCGMIDUTKS-IWYVDAERSA-N	388.369	-1.619	30	1	GAEF	
COS(=O)(=O)CC(=O)NC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	40368900	MOGVVRWPAQDGMF-YWVKMMECSA-N	377.375	-2.414	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257411852	DZEALCQVCAOHSL-HSBJZDCSSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
C=C[C@@H]1[C@H](CCO)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356643688	BGVGLUAZMDZKEB-JCSUPSPBSA-N	376.358	-2.072	30	1	GAEF	
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1S[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	36351263	CYBBORYBZUEFNP-CEJCFVGSSA-N	382.431	-2.443	30	1	GAEF	
CN(C(=O)C[C@@H](N)c1cccc(NC(=N)N)c1)[C@H]1CNC(/N=C(/N)O)=NC1=O	26490721	NHIPJXGMSMVCFO-MNOVXSKESA-N	389.420	-1.433	30	1	GAEF	
NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)O	33983974	KGIHMGPYGXBYJJ-SRVKXCTJSA-N	377.511	-1.444	30	1	GAEF	investigational
O=c1ccn([C@@H]2O[C@H](CO/N=C/c3ccc(O)c(O)c3O)[C@H](O)[C@@H]2O)c(=O)[nH]1	87613269	QWVXLUWDQKJYFE-VGGFFMPISA-N	395.324	-1.677	30	1	GAEF	
CO[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12	2356575824	CQHVYUDLQLYNAI-QTOUSRBFSA-N	376.358	-2.936	30	1	GAEF	
CN(C)S(=O)(=O)OC[C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2	43664232	PPEWKMIDRKKYBJ-REIXXSIJSA-N	389.404	-1.284	30	1	GAEF	
Cc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)NC2=O)cc1	254169991	ZAZDNCMLPHANEC-SPWRFUJGSA-N	378.385	-2.167	30	1	GAEF	
C[N@@]1[C@H]2CN3C4=C(C(=O)C(N)=C(Br)C4=O)[C@H](COC(=N)O)[C@@]3(O)[C@H]21	1857536689	JQBBKLIRGMAIGD-OALOSZMYSA-N	399.201	-1.217	30	1	GAEF	
CO/N=C(/C(=O)N[C@@H]1CS(=O)(=O)N(CC(=O)O)C1=O)c1csc(N)n1	26254577	QFTJYAVWQZMLSW-ITGKOCNYSA-N	391.387	-2.183	30	1	GAEF	
C=C[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	48998787	SDTSYSCSVROVIV-XZBKTGBUSA-N	398.372	-3.125	30	1	GAEF	
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@H](O)[C@@H]1O	2356614464	WGFRERGCCNWVHK-BXZSNQGJSA-N	383.350	-5.411	30	1	GAEF	
CC1=CC(=O)C[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]3[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	85488985	BTMQZYLHKCMAJQ-KYDRXVMTSA-N	394.420	-1.068	30	1	GAEF	biogenic,in-vitro
CO[C@]1(O)[C@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356389244	NKDJDZKKMILZTP-IQWRGUFQSA-N	392.357	-3.616	30	1	GAEF	
C=C(C)[C@]1(O)C[C@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@@H]1O	2356397804	IPQLVEDRXHFSTR-YUUPJHQZSA-N	396.436	-1.578	30	1	GAEF	
C=C(C)[C@]1(O)C[C@H](C)[C@]2(O)[C@H]([C@@H]1O)[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]12	2356397805	IPQLVEDRXHFSTR-ZZYDQJOLSA-N	396.436	-1.578	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593069	SKLKAEFXBVWMJP-VNONWNCESA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
O=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CC#CC#CC#CCO)O1	211216840	RZNTZCQCFPKGRI-AUPVCWRJSA-N	380.349	-3.120	30	1	GAEF	biogenic
O=S(=O)(O)ON=C(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	2356780848	GRAICMFMJYOUGA-TUTUZKQUSA-N	395.411	-1.299	30	1	GAEF	
Cc1ccc(-c2nc(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2C#N)cc1	36442784	WGWFZQMAQHHFSO-YNIRGQLTSA-N	389.364	-1.232	30	1	GAEF	
C/C(O)=N\[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1OC(C(=O)O)=C[C@@H](O)[C@H]1O	12494166	DLGJWSVWTWEWBJ-VNHODVFASA-N	379.318	-3.166	30	1	GAEF	endogenous,world
Cc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195459928	ZAZDNCMLPHANEC-XDQONWAOSA-N	378.385	-2.167	30	1	GAEF	
C=CCCCS[C@@]1(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	28818891	FOVZGJIRLGVXLM-PNJFHANVSA-N	393.458	-1.165	30	1	GAEF	
CC1=CC(=O)C[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]3[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	255200949	BTMQZYLHKCMAJQ-FMSQRDJMSA-N	394.420	-1.068	30	1	GAEF	
CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@]12O	255211934	GFOCHRNCKLZJFH-PNPRFUILSA-N	376.358	-3.058	30	1	GAEF	
CSCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257793728	ZQKUEDRZCDZXIY-KJUBAPRGSA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
CN(C)/C(O)=N/C1=NC(=O)[C@@H](N(C)C(=O)C[C@@H](N)CCCNC(=N)N)CN1	66074459	VEVKGKORHQLKIL-UWVGGRQHSA-N	383.457	-2.245	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@H](C)O)nc32)[C@H](O)[C@@H]1O	12405616	GPCASTDOVZHXHU-XXPBXDMPSA-N	376.373	-2.104	30	1	GAEF	
O=C(NC[C@H]1CNCCCO1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	473220535	JPWJYLGYCWSKJY-AXFHLTTASA-N	378.407	-1.516	30	1	GAEF	
C=C[C@@H](C#CC#CC/C=C\CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85845679	MBJLYSAPIVPYNP-YDVLWJMYSA-N	380.393	-1.126	30	1	GAEF	in-man
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778319	AASAENAURCLYSI-ZWPQAFGGSA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
C#CCOc1ccc(CNC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1	199376449	ZYGOMNOHBYZSEH-VDHUWJSZSA-N	387.392	-1.042	30	3	GAEF	
N=C(N)NCCC[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	49089695	ZZSJCRUAQOHMRI-STQMWFEESA-N	394.501	-1.123	30	1	GAEF	
CC#CC#CC#C/C=C\CC[C@H](CCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238749266	BBDICNGPTGOCAK-GWPJTEIVSA-N	378.421	-1.080	30	1	GAEF	
CC(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356653794	PMWFORPJUWEXBG-RCRQIMLSSA-N	393.389	-3.184	30	1	GAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	2356722314	CTACCNONTMAGGQ-UBMFFCHRSA-N	386.306	-6.101	30	1	GAEF	
C[C@@H](CC=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1772574144	KEQTTYRWDJQWAB-GUBZILKMSA-N	377.419	-1.425	30	1	GAEF	
CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356425157	HESSGHHCXGBPAJ-RXXXZHMXSA-N	383.350	-5.411	30	1	GAEF	
CC#CC#CC#CC=CC=C[C@H](CCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356485540	KLTXRQGABURCIX-BOQPXBONSA-N	376.405	-1.304	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257411853	DZEALCQVCAOHSL-NDAVKYRTSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
N[C@@H](Cc1cn(C[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)nn1)C(=O)NO	1911583812	BDBNNNMWKGHAET-WMNYDERDSA-N	397.348	-3.765	30	1	GAEF	
C=C[C@H](C#CC#CCC=CCC(=O)OC)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356415473	MBJLYSAPIVPYNP-DYRALMAWSA-N	380.393	-1.126	30	1	GAEF	
CC[C@H](CO)N=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356552117	DIJOEKQXQCQYHA-GWRHWDGRSA-N	391.420	-2.534	30	1	GAEF	
COS(=O)(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26004360	MOGVVRWPAQDGMF-IQJOONFLSA-N	377.375	-2.414	30	1	GAEF	
Nc1nc(C#CC2(O)CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	26376174	JEPMZJFYPKIARB-LYNPINBMSA-N	375.385	-1.323	30	1	GAEF	
CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356338309	SYVVJZLOTVDBCP-WIAVHCEMSA-N	375.421	-1.157	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	238776061	CSKKDSFETGLMSB-DNSQKFBDSA-N	388.369	-1.777	30	1	GAEF	
C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CCO	2356520966	GHRNLKSWTKHISE-GSYFNALPSA-N	390.385	-1.983	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)[C@@H](C)C4(OCCO4)C3=O)N1C[C@@H]1N[C@@H]12	13884858	RIKSBHXUNBTZKU-BWMYQNJOSA-N	379.369	-1.505	30	1	GAEF	
C=C(C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	40866237	OGPNIAJZUFYDRF-MCDJNTACSA-N	386.353	-1.969	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC[C@@H](OC)[C@H]21	238763879	IFQDEJFBZLWXHW-RYWXSTSXSA-N	388.369	-1.967	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257556245	UOPMCWHYLKOBAX-MOBHRDKOSA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
C[C@@H]1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@@]14O	2356338928	FEEUXYPVADGATE-PFVJKMFQSA-N	396.392	-2.138	30	1	GAEF	
CSCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356414595	ZQKUEDRZCDZXIY-JTBFQXKRSA-N	393.461	-1.595	30	1	GAEF	
C[S@](=O)C[C@@H](C(=O)O)N1C(=O)[C@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]1S	169621233	UFLVUEXXBDLOEJ-NBHIPWOASA-N	395.459	-2.017	30	1	GAEF	in-vivo
C/C=C\C#CC#C[C@@H](O)[C@H](/C=C/CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238780983	MMMUDYVKKPDZHS-NKHNUXJBSA-N	396.436	-1.556	30	1	GAEF	
C=CCOC(=O)CNN1C[C@@H](NC(=O)/C(=N/OC)c2csc(N)n2)C1=O	29462068	SWQHBCFLEJSIDY-AGIVMUTNSA-N	382.402	-1.363	30	1	GAEF	
CO[C@H]1[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@@]2(CO)O[C@@H]12	255203136	CQHVYUDLQLYNAI-SUHRVENBSA-N	376.358	-2.936	30	1	GAEF	
C[S@@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1C=C[C@@H](ON)C1	13741355	TYEVWDYPNMSFAG-KCZAJRSOSA-N	395.465	-1.137	30	1	GAEF	
CC=CC#CC#CC[C@H](O)[C@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356601440	WAKRBLURQDBFHL-FLIUJYPFSA-N	396.436	-1.556	30	1	GAEF	
CN1C=C(C(N)=O)[C@@H]2C[C@H](O)[C@@H](C(=O)ONC(=O)CS(N)(=O)=O)[C@@H]2C1	2356704017	FIVJGKCWTLGNQR-VXPPSSQKSA-N	376.391	-3.223	30	1	GAEF	
C/N=C(/N)N(C)CCC[C@H](N)CC(=O)N(C)[C@@H]1CN=C(/N=C(/N)O)NC1=O	27428143	DCYMJRGGJYGPIG-VHSXEESVSA-N	383.457	-2.454	30	1	GAEF	
Cc1ccc(-c2nc(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(=O)c2C#N)cc1	299815649	WGWFZQMAQHHFSO-MOVJQLJTSA-N	389.364	-1.232	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356508665	MTXHSRQBZHUBTP-QHKZIHHASA-N	393.389	-3.040	30	1	GAEF	
COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1	13804589	RYRSPABEKSPRKC-GFCCVEGCSA-N	393.443	-1.165	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@H]1N[C@H]12	58533672	YJHYHDSHHWKEIS-OFOFKHNNSA-N	379.369	-1.601	30	1	GAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@H](O)[C@@H]4O[C@]4(CO)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	255287296	ZLRJFSGSNKPVIT-YEUUDHQISA-N	378.330	-4.475	30	1	GAEF	
C=C[C@@H]1[C@H]2C(=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC[C@@H]2OC	2356407705	IFQDEJFBZLWXHW-XFPWEGCVSA-N	388.369	-1.967	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356306306	KBAFHPOIOMSLRU-MMBGQWOMSA-N	382.362	-4.187	30	1	GAEF	
O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](CC#CC#CC#CCO)O1	2356398460	RZNTZCQCFPKGRI-RCVRETJCSA-N	380.349	-3.120	30	1	GAEF	
C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@H]4[C@H]3O)[C@H]1[C@H]1C3=C([C@@H]2O[C@@H]1C)[C@@H](O)[C@H]1O[C@H]1C3=O	255220153	ISNQEMOAOOBDGE-YXGGMOKLSA-N	388.372	-1.178	30	1	GAEF	
C[C@@H]1C(=O)C2=C(C(=O)C13OCCO3)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)[N@@]3C	1857567884	AVVBHOBTHFCCFQ-KZUQCECESA-N	379.369	-1.403	30	1	GAEF	
C[C@H](CC=O)SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356834771	KEQTTYRWDJQWAB-OPRDCNLKSA-N	377.419	-1.425	30	1	GAEF	
CN(C(=O)C[C@@H](N)c1cccc(NC(=N)N)c1)[C@@H]1CNC(/N=C(/N)O)=NC1=O	26490715	NHIPJXGMSMVCFO-GHMZBOCLSA-N	389.420	-1.433	30	1	GAEF	
O=C(CO)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@H]12	2356328881	KXEWLJDTPOIUSH-QSPRYCFZSA-N	388.369	-2.841	30	1	GAEF	
C=C(C)CCO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590719	DZEALCQVCAOHSL-UGEFSROMSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
C=C(CCO)C(=O)O[C@@H]1O[C@H](COC(=O)C(=C)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	2356574692	IZSSLGQVLPHINU-PWVXROSUSA-N	392.357	-3.272	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](ON)C1	169298942	TYEVWDYPNMSFAG-NONYDOFTSA-N	395.465	-1.137	30	1	GAEF	
O=S(=O)(O)ON=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356330306	QHIATSAYASRLEY-WIAVHCEMSA-N	391.420	-2.185	30	1	GAEF	
C[C@H](CC=O)SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356834769	KEQTTYRWDJQWAB-BBBLOLIVSA-N	377.419	-1.425	30	1	GAEF	
C=C[C@H](C#CC#C/C=C/[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485451	CDSGJPSZVQMWJQ-HHYVZYPDSA-N	396.392	-2.156	30	1	GAEF	in-man
O=S(=O)(O)O[C@@H]([C@@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@@H]1CO)[C@H](O)[C@H](O)CO	38192599	YCUKGYWMYZBCGT-WXWIUCNASA-O	395.428	-5.036	30	1	GAEF	
O=C1Cc2ccc(Cl)cc2C=C1C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299833751	WHALFXNLHIOUBV-OWVAZHOYSA-N	383.784	-1.235	30	1	GAEF	
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	1772654024	PIBPAIVRHGNIHB-UCIUYQPLSA-N	397.380	-1.528	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356467344	NCTFEZKGEUHTLJ-PXDSVCOJSA-N	380.390	-2.768	30	1	GAEF	
C=C[C@H](O)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356770200	ZUGKWBWKYZEQQS-JXVPXHAGSA-N	375.377	-2.801	30	1	GAEF	
C=C[C@@H](C#CC#CC/C=C\CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85845685	MBJLYSAPIVPYNP-OYGLTQDBSA-N	380.393	-1.126	30	1	GAEF	in-man
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(/N=C/N(C)C)=C(C)C1=O)[C@@H]2COC(N)=O	169368747	WZMFNIVNLYRDDE-IEBUHRAQSA-N	389.412	-1.020	30	1	GAEF	
CC(=O)N[C@@H](C=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO	238750564	QCQYVCMYGCHVMR-QVEFBPTDSA-N	383.350	-5.411	30	1	GAEF	
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO	2356308608	ILXHFGKQZNBINZ-JTBFQXKRSA-N	377.393	-2.370	30	1	GAEF	
NC(=O)CC[C@H](/N=C(\N)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1)C(=O)O	38896674	QTKAARGJGBDBPM-GGYVPPMGSA-N	388.402	-2.279	30	1	GAEF	
C=C[C@@H]1C2=C(C(=O)OCC2)[C@H](OC)O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356673421	MUKQLKZEUVJQEM-FQUVYYCPSA-N	388.369	-1.823	30	1	GAEF	
C=C[C@@H](C#CC#CCC=CCC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356415475	MBJLYSAPIVPYNP-RDRYKLJOSA-N	380.393	-1.126	30	1	GAEF	
O=S(=O)(O)/[N+]([O-])=C(/CCCCO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238743226	DKHQJTLGPIFDSR-IIPHORNXSA-N	391.420	-2.606	30	1	GAEF	
C=C(C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	2356628306	OGPNIAJZUFYDRF-VJDHNPKBSA-N	386.353	-1.969	30	1	GAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCCO)=C(C)C1=O)[C@@H]2COC(N)=O	169369575	NGPDIDRCQBRWME-SOEFQARXSA-N	393.396	-1.211	30	1	GAEF	
C[C@@]12C(=O)O[C@H]3[C@H]4O[C@@]45C(=CC(=O)O[C@@H]5[C@H](O)CO)[C@](C)([C@@H]4O[C@H]4[C@@H]1O)[C@@H]32	2356621806	QXERJFRPZQVUJS-PYFKLFTFSA-N	380.349	-1.961	30	1	GAEF	
CN(C(=O)C[C@@H](N)C1CCN(C(=N)N)CC1)[C@H]1CN/C(=N/C(N)=O)N=C1O	66066477	YTXBQSDZOFGXTJ-ZJUUUORDSA-N	381.441	-1.869	30	1	GAEF	
C[S@+](CCC(=O)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	2356342424	UOKVQQMBGVMXPU-SZJOBPGHSA-O	398.421	-1.680	30	1	GAEF	
CC[C@H](CO)N=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356552120	DIJOEKQXQCQYHA-RERUZZKTSA-N	391.420	-2.534	30	1	GAEF	
CSCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593586	ZQKUEDRZCDZXIY-PWULKHDDSA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
N=C(N)NCCC[C@H]1N[C@]2(CO[C@@H](n3ccc(N)nc3=O)[C@H](O)C2)O/C1=N/O	238777409	JKRXVYVRIXZNTR-NLKBONPPSA-N	396.408	-2.159	30	1	GAEF	
C[S@+](CCC(=O)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	2356342425	UOKVQQMBGVMXPU-YRJZNUMTSA-O	398.421	-1.680	30	1	GAEF	
C[C@H]1O[C@@H]1C(=O)[C@@]1(O)[C@H](O)[C@]23O[C@]2(C(=O)c2cccc(O)c2[C@H]3O)[C@H](O)[C@H]1C	85548206	ZGZVMKCZHDIFQA-NPUADFBHSA-N	392.360	-1.411	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485504	UOPMCWHYLKOBAX-QJFAJIJWSA-N	398.408	-1.932	30	1	GAEF	in-man
O=S(=O)(O)O[C@@H]([C@@H](O)C[S@@+]1C[C@H](O)[C@@H](O)[C@@H]1CO)[C@H](O)[C@H](O)CO	38192598	YCUKGYWMYZBCGT-GYKKSGEMSA-O	395.428	-5.036	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@H]4C#N)C3=O)N1C[C@H]1N[C@H]12	58562567	VUQIHZKGZZSFDF-HWIHXUSZSA-N	385.380	-1.402	30	1	GAEF	
CN(C(=O)C[C@@H](N)C[C@H]1CCN(C(=N)N)C1)[C@@H]1CN/C(=N/C(N)=O)N=C1O	66136628	MJEDKHMQKDAVOQ-KXUCPTDWSA-N	381.441	-1.869	30	1	GAEF	
CCOC(=O)CNC(=O)[C@@H](CCC(=O)N(C)O)NC(=O)CC[C@H](N)C(=O)O	5579162	DQOPZUQUGTUCSS-VHSXEESVSA-N	390.393	-2.030	30	1	GAEF	
C=C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14444721	MYHSVHWQEVDFQT-FVHJLPBJSA-N	389.404	-2.411	30	1	GAEF	endogenous,in-man
O=S(=O)(O)[N+]([O-])=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356740856	PKSQVDCQIJGAAU-JTBFQXKRSA-N	377.393	-2.996	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356621906	UOPMCWHYLKOBAX-IWAMBFJOSA-N	398.408	-1.932	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	26569437	CYBBORYBZUEFNP-ZOQYSDCGSA-N	382.431	-2.443	30	1	GAEF	
C[C@H]1O[C@]12C[C@@](O)(CO)[C@](C)(O)C(=O)OCC1=CCN3CC[C@@H](OC2=O)[C@@H]13	238758124	NLZQFGYTTHZGCQ-JCTNAFPFSA-N	383.397	-1.509	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCO)C3=O)N1C[C@@H]1N[C@H]12	253702112	NGPDIDRCQBRWME-PIHOGDGFSA-N	393.396	-1.211	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257556244	UOPMCWHYLKOBAX-MGTOQMIZSA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@H]1O	2356574762	MGEICUVBTAEZNP-GUPLBWBUSA-N	383.350	-5.411	30	1	GAEF	
C=CC(C)(C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356634300	BUKBJIBZOCTYLQ-BWVADNBASA-N	380.390	-2.768	30	1	GAEF	
O=S(=O)(O)ON=C(CCO)SO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356825407	HRRSXSFNIUCQKE-GDUBFJJUSA-N	379.365	-3.034	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H](C)O)nc32)[C@H](O)[C@@H]1O	12405620	MYRWWGHDNMTNMA-CYVYDVOLSA-N	390.400	-1.714	30	1	GAEF	
CSCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593587	ZQKUEDRZCDZXIY-FKXLJJBYSA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
CN(C(=O)C[C@H](N)c1cccc(NC(=N)N)c1)[C@@H]1CN=C(/N=C(/N)O)NC1=O	38140695	NHIPJXGMSMVCFO-WDEREUQCSA-N	389.420	-1.433	30	1	GAEF	
O=c1ccn([C@@H]2O[C@H](CO/N=C/c3ccc(O)c(O)c3)[C@H](O)[C@@H]2O)c(=O)[nH]1	87613273	JZTAQMIVEUNARQ-SEOSDKCJSA-N	379.325	-1.382	30	1	GAEF	
C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC=O	105495394	CSKKDSFETGLMSB-MUNOOWRVSA-N	388.369	-1.777	30	1	GAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O	29468131	RWYYEVPBPUGHII-QWRGUYRKSA-N	384.441	-3.149	30	1	GAEF	
C=C1[C@@H](O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	35455096	AFFNBNJOIDYUQN-QUQWIGIVSA-N	388.369	-2.231	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(/N=C/N(C)C)C3=O)N1C[C@H]1N[C@H]12	58568770	WZMFNIVNLYRDDE-KKTIAGTHSA-N	389.412	-1.020	30	1	GAEF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C#Cc1cccnc1	95586835	WDVDYDPMGHUNDM-XYFZXANASA-N	375.337	-2.696	30	1	GAEF	
O=C1C[C@H](O)[C@@H](CC#CC#CC#CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1	211216759	KKIIZMKFDHXYQU-AVXFYLFHSA-N	380.349	-3.120	30	1	GAEF	biogenic
Nc1nc(C#CC2(O)CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405365	JEPMZJFYPKIARB-RVXWVPLUSA-N	375.385	-1.323	30	1	GAEF	
CC(C)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	263638203	SKLKAEFXBVWMJP-VUVUWQJZSA-N	375.421	-1.302	30	1	GAEF	
C=CCC[C@]1(O)[C@H](O)[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O	17261410	ZTCFWFSSFJXJPS-HAJSXZOYSA-N	396.389	-4.059	30	1	GAEF	
CC1=CC(=O)C[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]3[C@]14CO[C@@]3(C)[C@H](O)[C@H](O)[C@@H]24	255200950	BTMQZYLHKCMAJQ-MQWGNBNBSA-N	394.420	-1.068	30	1	GAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O	13735061	UCYDPZZDAXVXAG-IUCAKERBSA-N	387.397	-3.894	30	1	GAEF	
C=C(C(=O)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	2356628303	OGPNIAJZUFYDRF-HLUFSKSISA-N	386.353	-1.969	30	1	GAEF	
C=C1C[C@H](O)[C@H]2C(C(=O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356669062	LSKCMNWGAHRXNA-ZCIXZAMCSA-N	388.369	-2.231	30	1	GAEF	
N=C1N[C@@H]2[C@@H](CO/C(O)=N/S(=O)(=O)O)NC(=N)N3CCC(O)(O)[C@@]23N1	85847722	JKKCSFJSULZNDN-FJNYAOGASA-N	379.355	-3.795	30	1	GAEF	endogenous,in-man
CC[C@@](O)(C(=O)OC[C@H]1O[C@@H](O[C@H](C)[C@H](C)C#N)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O	238788544	ZPCZUCCAEZBWFU-MCMGLPBTSA-N	391.417	-1.576	30	1	GAEF	
C=C[C@H](C#CC#C/C=C/[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257393871	CDSGJPSZVQMWJQ-SQSDVISZSA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
CO[C@]12[C@@H]3[C@H](CN1C1=C(C(=O)C(OCCO)=C(C)C1=O)[C@@H]2COC(N)=O)N3C	169311003	NAXADCSPQHIPOL-AJFNIIDKSA-N	393.396	-1.259	30	1	GAEF	
C[n+]1cccc(C#Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)[nH]c2=O)c1	95589770	RQHFQOIZKOMFHO-OWVAZHOYSA-O	390.372	-3.267	30	1	GAEF	
NCCCNCCCCNC(=O)[C@@H](N)C(=O)NCCCCCCN=C(N)N	39034765	ORSHFHFJJMJYGF-AWEZNQCLSA-N	386.545	-1.902	30	1	GAEF	
C[C@@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85911484	GUFJTWBPQBCRFN-HWYMWELPSA-N	377.393	-2.577	30	1	GAEF	in-man
C[C@@H](O)[C@@H]1OC(=O)[C@H](O)C2=C1[C@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H]4O[C@@H]4[C@@]2(C)[C@@H]13	255262698	RMXUHYZZOOHMHZ-MRGQUPJTSA-N	382.365	-1.979	30	1	GAEF	
C#CCN(C)C1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21	43450365	INOVXVAVYFCWCG-QQBAJKGISA-N	386.408	-1.045	30	1	GAEF	
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778322	AASAENAURCLYSI-VGKGOPOQSA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
CC[C@@H](O)/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=[N+](\[O-])S(=O)(=O)O	238730673	XEVAVQNGQQXZJE-ZMFJHJNASA-N	377.393	-2.998	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN)C3=O)N1C[C@@H]1N[C@H]12	253633474	HHSUTETVDLMSII-PIHOGDGFSA-N	391.428	-1.672	30	1	GAEF	
CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356338307	SYVVJZLOTVDBCP-OFPNECHXSA-N	375.421	-1.157	30	1	GAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	2356722315	CTACCNONTMAGGQ-XKJZFSAXSA-N	386.306	-6.101	30	1	GAEF	
C=C1C[C@@H](O)[C@H]2C(C(=O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356669060	LSKCMNWGAHRXNA-FQJYZGGDSA-N	388.369	-2.231	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(COC(C)C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	100802686	ULXDQVGHVOSOGJ-QJIICXBUSA-N	392.412	-1.246	30	1	GAEF	
CCOC(=O)CNC(=O)[C@H](CCC(=O)N(C)O)NC(=O)CC[C@@H](N)C(=O)O	5579165	DQOPZUQUGTUCSS-ZJUUUORDSA-N	390.393	-2.030	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@H]1N[C@@H]12	100798435	YJHYHDSHHWKEIS-FAXBJEIRSA-N	379.369	-1.601	30	1	GAEF	
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356788145	WIGYSAIZPJAWDF-JTBFQXKRSA-N	377.393	-2.575	30	1	GAEF	
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	2356308607	ILXHFGKQZNBINZ-BPKNUMDDSA-N	377.393	-2.370	30	1	GAEF	
CC(C)(O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356550380	DYAQCRHEYVANDL-INDGLOLGSA-N	391.420	-2.187	30	1	GAEF	
N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	64634061	UHNHELGKNQMNGF-AOQKXWSCSA-N	398.390	-3.888	30	1	GAEF	in-vitro
CC[C@H](C)CN=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356834761	KEOFZEINZJWJPM-GSVPJAPCSA-N	389.448	-1.259	30	1	GAEF	
C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1/N=C(\N)C(=O)O	13783511	PVTHJAPFENJVNC-KULQABOCSA-N	379.366	-4.538	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](ON)C1	40843956	TYEVWDYPNMSFAG-LUUGWOBCSA-N	395.465	-1.137	30	1	GAEF	
C[S@@+](CCC[C@@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42966788	MSHZOBDXQWVFCO-OEUQCCSJSA-N	394.481	-1.093	30	1	GAEF	
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)C[C@@H](O)[C@]2(C)[C@@H]13	2356834882	KFIOGBMQKVALQG-NQVQAUORSA-N	396.392	-1.588	30	1	GAEF	
CC#CC#CC#C/C=C/CC[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238778509	AOCODXCKRGUPKF-WFBJEOEDSA-N	378.421	-1.080	30	1	GAEF	
C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@@H](C)[C@H](O)[C@]23O[C@]2([C@@H](O)c2c(O)cccc2C3=O)[C@H]1O	238754139	ZGZVMKCZHDIFQA-DICAOJCSSA-N	392.360	-1.411	30	1	GAEF	
N#Cc1nc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2nc1C#N	587220023	MIUXMCVTJVYBNY-BQBZGAKWSA-N	386.328	-1.600	30	1	GAEF	
CC(=O)N[C@H](C=O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	2356632729	QCQYVCMYGCHVMR-CITAGNKXSA-N	383.350	-5.411	30	1	GAEF	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	31540300	HESSGHHCXGBPAJ-UKHLCMSISA-N	383.350	-5.411	30	1	GAEF	
O=[N+]([O-])c1ccccc1CO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	202231737	BYTPBCBAUWBQIK-JKVCIQLQSA-N	390.434	-1.452	30	1	GAEF	
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1	13526072	FOGVEVTZPZCRAO-WOPDTQHZSA-N	396.473	-1.154	30	1	GAEF	
C/C=C\C#CC#C[C@@H](O)[C@H](/C=C\CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238731509	MMMUDYVKKPDZHS-MCBWEJRISA-N	396.436	-1.556	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN)C3=O)N1C[C@H]1N[C@H]12	253633476	HHSUTETVDLMSII-WJQNRWOOSA-N	391.428	-1.672	30	1	GAEF	
C[C@@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14507098	GUFJTWBPQBCRFN-BZBSOCKMSA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85911483	GUFJTWBPQBCRFN-IEYMCWSMSA-N	377.393	-2.577	30	1	GAEF	in-man
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C)C)nc32)[C@H](O)[C@@H]1O	12405631	ARGPRNRTJXPHOZ-PFHKOEEOSA-N	389.416	-1.923	30	1	GAEF	
C[C@@H](CO)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	56874521	WMJAKSMGNADDKY-OAKFDWMPSA-N	377.393	-2.719	30	1	GAEF	in-vitro
CO[C@@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356575825	CQHVYUDLQLYNAI-UVEMEJOCSA-N	376.358	-2.936	30	1	GAEF	
C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	253635813	CYBBORYBZUEFNP-DOVWJBRGSA-N	382.431	-2.443	30	1	GAEF	
C=CC(C)(C)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356634305	BUKBJIBZOCTYLQ-QLBUDGGWSA-N	380.390	-2.768	30	1	GAEF	
C=C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14444719	MYHSVHWQEVDFQT-NMNZTOMHSA-N	389.404	-2.411	30	1	GAEF	endogenous,in-man
CSCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052360	ZQKUEDRZCDZXIY-PBBIEIDTSA-N	393.461	-1.595	30	1	GAEF	in-man
CC[C@@](C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	221516213	MTXHSRQBZHUBTP-OUIBXEOXSA-N	393.389	-3.040	30	1	GAEF	
O=C(CO)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]12	2356328882	KXEWLJDTPOIUSH-RSMWMWQFSA-N	388.369	-2.841	30	1	GAEF	
C=C[C@@](C)(C=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	535385342	KTSZDHMDBQVCIB-YHAQOWFVSA-N	389.430	-1.259	30	1	GAEF	in-vitro
CSCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO	45354455	CTBIUPZNGPOIFP-IUCAKERBSA-N	379.443	-1.467	30	1	GAEF	
C[S@@+](CCC[C@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42966784	MSHZOBDXQWVFCO-PPTJUHAJSA-N	394.481	-1.093	30	1	GAEF	
CN(C(=O)C[C@@H](N)CCCN1CCNC1=N)[C@@H]1CN/C(=N/C(N)=O)N=C1O	66073830	PBQGKQNZFXGEFF-VHSXEESVSA-N	381.441	-1.855	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356753895	NUKMOAMTVXXKKG-OYTFDFEPSA-N	393.389	-3.042	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@@H](C)O)nc32)[C@@H](O)[C@H]1O	36272931	MYRWWGHDNMTNMA-CTEGNJKWSA-N	390.400	-1.714	30	1	GAEF	
CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O)O[C@H](CO)[C@@H](O)[C@@H]1O	238758046	MGEICUVBTAEZNP-BTQUHPNKSA-N	383.350	-5.411	30	1	GAEF	
CC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@H]2O[C@@]12C	2356872025	YOABPMGORUVVES-NMLBUPMWSA-N	398.371	-1.567	30	1	GAEF	
OCC[C@H](O)CC/C=C\C#CC#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	199491067	BQDYRVLUVYEYKM-OJIHNTJLSA-N	396.436	-1.554	30	1	GAEF	
C[C@@]12C(=O)O[C@H]3[C@H]4O[C@@]45C(=CC(=O)O[C@@H]5[C@H](O)CO)[C@](C)([C@@H]4O[C@@H]4[C@@H]1O)[C@@H]32	2356621807	QXERJFRPZQVUJS-XXGMZKGUSA-N	380.349	-1.961	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257547850	SYVVJZLOTVDBCP-CKFPPMDJSA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CS)C(N)=O	49036335	JVRHBHTUOKNEPU-YUMQZZPRSA-N	375.455	-3.100	30	1	GAEF	
C=C1[C@@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85559328	AASAENAURCLYSI-VXURTKDUSA-N	378.377	-1.031	30	1	GAEF	
C[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356477451	WQAKVIGMLXMARS-QSJAUQRVSA-N	391.420	-2.608	30	1	GAEF	
CC=CC#CC#CC[C@H](O)[C@@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356601442	WAKRBLURQDBFHL-QEXSQPQCSA-N	396.436	-1.556	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@@H](N)C1	42966780	SIOFTQGEZPWWSG-QSLJOVJHSA-N	379.466	-1.068	30	1	GAEF	
O=C(N[C@@H](CO)C1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168590	UUNJCQPBTVXPKQ-WOPDTQHZSA-N	392.434	-1.534	30	1	GAEF	
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	100772182	QJYOBEMAMLWZTF-GMIRKTSKSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
C=C(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356557761	BHUCUDQLYLLDIA-CSKDGFORSA-N	391.373	-3.266	30	1	GAEF	
C=C[C@@H]1[C@H]2C(=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC[C@H]2OC	2356407703	IFQDEJFBZLWXHW-CVXLLZISSA-N	388.369	-1.967	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(/N=C/N(C)C)C3=O)N1C[C@H]1N[C@@H]12	101214199	WZMFNIVNLYRDDE-MZGCFHKBSA-N	389.412	-1.020	30	1	GAEF	
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	28536413	ZLRJFSGSNKPVIT-YOCYTKENSA-N	378.330	-4.475	30	1	GAEF	
C[S@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](ON)C1	169298943	TYEVWDYPNMSFAG-SLWXZYGBSA-N	395.465	-1.137	30	1	GAEF	
C=C[C@H]1[C@H](CCO)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356643689	BGVGLUAZMDZKEB-PBOLVYJUSA-N	376.358	-2.072	30	1	GAEF	
CC#CC#CC#CC=CCC[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754389	AOCODXCKRGUPKF-BOQPXBONSA-N	378.421	-1.080	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	13522664	CSKKDSFETGLMSB-QOMIBOLPSA-N	388.369	-1.777	30	1	GAEF	
N[C@H](CCS)C(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49016633	JCBYGEMMCAGQEM-QWBLTVFRSA-N	384.418	-1.977	30	1	GAEF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@]3(C)O[C@@H]3[C@@H](O)[C@@]12O	2356600266	GFOCHRNCKLZJFH-WRIMNQEGSA-N	376.358	-3.058	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485505	UOPMCWHYLKOBAX-HXEWTNOOSA-N	398.408	-1.932	30	1	GAEF	in-man
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257542358	SKLKAEFXBVWMJP-HYCSBFIESA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
CO[C@@]1(O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@@H]12	2356389245	NKDJDZKKMILZTP-QKPOJQGKSA-N	392.357	-3.616	30	1	GAEF	
N#CCCNC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	38964613	YXUXYEZGVKQCJA-AKAIJSEGSA-N	378.345	-2.438	30	1	GAEF	
NCCN1CCC[C@H](NC(=O)N2CC[C@@H](NS(=O)(=O)O)[C@H]2C=O)CC1	66167075	FVHVSTMGNMLCNC-YNEHKIRRSA-N	377.467	-1.457	30	1	GAEF	in-vitro
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@H]1[C@H]2N1C	169311004	NAXADCSPQHIPOL-MDHLVKIPSA-N	393.396	-1.259	30	1	GAEF	
C=C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14444723	MYHSVHWQEVDFQT-ZMLNUZQRSA-N	389.404	-2.411	30	1	GAEF	endogenous,in-man
C[C@@]12C(=O)O[C@H]3[C@H]4O[C@@]45C(=CC(=O)O[C@@H]5[C@H](O)CO)[C@](C)([C@@H]4O[C@@H]4[C@H]1O)[C@@H]32	2356621805	QXERJFRPZQVUJS-GQDFAQDBSA-N	380.349	-1.961	30	1	GAEF	
O=C1C[C@H](O)[C@H](CC#CC#CC#CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356425727	KKIIZMKFDHXYQU-SDDKCIJXSA-N	380.349	-3.120	30	1	GAEF	
C[C@H](O)[C@@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@]2(C)[C@@H]13	2356598683	XPNMRKYBBVWJQO-GXBACPKSSA-N	382.365	-1.979	30	1	GAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1CCO	2356643687	BGVGLUAZMDZKEB-HIWBSBHHSA-N	376.358	-2.072	30	1	GAEF	
C[N@]1[C@H]2CN3C4=C(C(=O)C(N)=C(Br)C4=O)[C@H](COC(=N)O)[C@@]3(O)[C@H]21	1857536688	JQBBKLIRGMAIGD-DPLQLBHNSA-N	399.201	-1.217	30	1	GAEF	
OCC=CC#CC#CC#CC#C[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356664545	YYIMTIPDPUEBMB-WXJALIKYSA-N	376.361	-3.274	30	1	GAEF	
CONc1nc(C#CC[C@H](C)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34800851	MVQXWIPZMVHVNF-CWPZRQPOSA-N	379.373	-1.467	30	1	GAEF	in-vivo
OCCCC[C@@H](O)CCC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416899	JGJMTHOEBJFJBX-HMGBVJPOSA-N	398.452	-1.330	30	1	GAEF	
C[C@H](O)[C@]1(O)C[C@]2(CO)O[C@]2(C)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@H]23	2356555470	WXHVNOQGDMXILH-MOAUDCRQSA-N	383.397	-1.509	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1[C@H](O)[C@@H]1OC(=O)[C@]3(O)[C@H](C)[C@H](O)[C@H](O)[C@H]2[C@@]13C	2356640018	LXECYNZTZUUAOY-RMXKSKGQSA-N	382.409	-1.476	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	263591944	YWLHMGHAJLADMO-FVUKZHFUSA-N	396.425	-2.321	30	3	GAEF	
O=S(=O)(O)O/N=C(\CCCO)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	59207438	ILXHFGKQZNBINZ-XDMDPNADSA-N	377.393	-2.370	30	1	GAEF	in-vitro
N=C(N)NCCC[C@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)c1ncc[nH]1	1857558146	ABABZXRMQLDWSA-NEPJUHHUSA-N	380.453	-1.416	30	1	GAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CCO	2356520968	GHRNLKSWTKHISE-OPVYONKJSA-N	390.385	-1.983	30	1	GAEF	
C[S@@+](C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1C=C[C@H](N)C1	58541390	SIOFTQGEZPWWSG-FHOXPLAFSA-N	379.466	-1.068	30	1	GAEF	
CC1=C(O[C@H]2O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	2356462400	QJYOBEMAMLWZTF-HEORHDKOSA-N	376.314	-1.952	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O)[C@@H](/C=C\CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238781123	MMMUDYVKKPDZHS-QRTGEBMCSA-N	396.436	-1.556	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257411854	DZEALCQVCAOHSL-WGKVNLIUSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
C=C[C@H]1C2=CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356347384	OVOZQKZLTLWRCL-VKAUKMSSSA-N	398.364	-1.101	30	1	GAEF	
CSCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257793726	ZQKUEDRZCDZXIY-FMNAQWRCSA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
C[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356788190	WMJAKSMGNADDKY-PSPSRFIOSA-N	377.393	-2.719	30	1	GAEF	
CC(C)C(=N)NCCC[C@H](N)CC(=O)N(C)[C@H]1CN=C(/N=C(/N)O)NC1=O	27421330	WPTJKYQVXRQMIN-QWRGUYRKSA-N	382.469	-1.108	30	1	GAEF	
CC(C)(C)/[N+]([O-])=C/C1=CC[C@@H](C(=O)NC[C@H](O)NC(CO)(CO)CO)C=C1	28710950	QIMPYFNVTVKJHQ-VBAZMHJVSA-N	385.461	-1.392	30	1	GAEF	
C#CCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O	58632284	HARKMJGNXJUASR-DNRKLUKYSA-N	376.258	-1.769	30	1	GAEF	in-vitro
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	13646336	QMKFDEUJGYNFMC-AVGNSLFASA-N	384.481	-1.026	30	1	GAEF	
CN(C)C(=N)NCCC[C@H](N)CC(=O)N(C)[C@@H]1CN/C(=N/C(N)=O)N=C1O	66098821	AKUYUNLZCBSGFU-VHSXEESVSA-N	383.457	-1.609	30	1	GAEF	
O=c1cccc(CCC#CC#CC=CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1	2356689590	PJJLHWAFPLDXCO-MTEHYEEQSA-N	390.388	-1.048	30	1	GAEF	
COS(=O)(=O)CC(=O)NC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26004354	MOGVVRWPAQDGMF-ATZCPNFKSA-N	377.375	-2.414	30	1	GAEF	
O=S(=O)(O)O[C@H]([C@H](O)C[S@+]1C[C@H](O)[C@H](O)[C@@H]1CO)[C@@H](O)[C@@H](O)CO	2356447616	YCUKGYWMYZBCGT-UJGGVCBESA-O	395.428	-5.036	30	1	GAEF	
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@@H](C)O1	104350583	QJYOBEMAMLWZTF-QSOWPMMKSA-N	376.314	-1.952	30	1	GAEF	in-man
C[C@@H](CO)/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=[N+](\[O-])S(=O)(=O)O	238761855	WBEURZQPTUQTBS-QAMGXRGCSA-N	377.393	-3.141	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCO)C3=O)N1C[C@H]1N[C@H]12	253665617	PQNVDJLPWLFSPY-WJQNRWOOSA-N	392.412	-1.638	30	1	GAEF	
C=C1[C@@H](O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356432426	AFFNBNJOIDYUQN-IBFRTMPASA-N	388.369	-2.231	30	1	GAEF	
CC[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356588915	MHOJGJYNQDZGAQ-DRZZNBKRSA-N	391.420	-2.329	30	1	GAEF	
C[C@]1(O)C[C@H](O)[C@@H](O)[C@@]2(C)C1=CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@H]23	238770920	YIOVMLUJGODPSV-WAVORTGBSA-N	380.393	-1.314	30	1	GAEF	
C=C[C@@H](C#CC#C/C=C/[C@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053539	CDSGJPSZVQMWJQ-VTBUTZNUSA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
CN(C)CCNC(=O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	40411507	JGVMFPJYHPZAEJ-UHFFFAOYSA-N	378.410	-1.018	30	1	GAEF	
C#CCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	40980109	LFTZFYAQUNXTEM-CSFCPAIFSA-N	396.414	-4.023	30	1	GAEF	
O=S(=O)(O)ON=C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1	2356780846	GRAICMFMJYOUGA-LNSPPBFMSA-N	395.411	-1.299	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCO)nc32)[C@H](O)[C@@H]1O	12405612	SHKYZZBNOMZHSY-MEQWQQMJSA-N	376.373	-2.102	30	1	GAEF	
CC(C)[C@H](NC(=O)[C@@H](CS)NC(=O)CCC[C@H](N)C(=O)O)S(=O)(=O)O	29556221	SLYPAEUXHCDCFQ-YGOYTEALSA-N	399.491	-1.031	30	1	GAEF	
C[S@@+](CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	36379085	SJMGJGKKCDEXHB-NHKRNOKWSA-O	399.453	-1.575	30	1	GAEF	
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257429443	GUFJTWBPQBCRFN-WIHHUUIYSA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
C[C@]12O[C@H]1[C@H]1OC[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)O[C@H](O)[C@H]2[C@H]13	2356425952	UCKVOYDKXYNCPP-SOPFHPPOSA-N	376.358	-3.104	30	1	GAEF	
O=c1ccn([C@H]2O[C@@H](CO/N=C/c3ccc(O)c(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693585	QWVXLUWDQKJYFE-WCBJQCBNSA-N	395.324	-1.677	30	1	GAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCO)=C(C)C1=O)[C@@H]2COC(N)=O	169309722	YJHYHDSHHWKEIS-WUTRSWFISA-N	379.369	-1.601	30	1	GAEF	
CO[C@@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(=O)NCCO	105223114	YIFIDWHAVPVPSD-LLKMOWQSSA-N	378.385	-2.028	30	1	GAEF	
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@]13O[C@@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)C[C@@H](O)[C@]2(C)[C@@H]13	2356834883	KFIOGBMQKVALQG-OJDUTCTISA-N	396.392	-1.588	30	1	GAEF	
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)CN2CCOCC2)CC1	38915767	WLRMAHVEKUTVHZ-OAHLLOKOSA-N	396.517	-1.090	30	1	GAEF	
C=C1C[C@H](O)[C@@H]2[C@H](CN[C@H](CC(N)=O)C(=O)O)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12	2356400394	YEGRITYHHMCDPK-LDLAAADTSA-N	394.424	-1.064	30	1	GAEF	
OCC=CC#CC#CC#CC#C[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356664543	YYIMTIPDPUEBMB-QKDSSNGWSA-N	376.361	-3.274	30	1	GAEF	
C=C1C[C@H](O)[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356669061	LSKCMNWGAHRXNA-FRZWZDHDSA-N	388.369	-2.231	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](C)O)nc32)[C@H](O)[C@@H]1O	12405615	GPCASTDOVZHXHU-PUQSCIFSSA-N	376.373	-2.104	30	1	GAEF	
Cc1ccc(/C=C2/N=C(N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	31871603	ZAZDNCMLPHANEC-WMTXACHLSA-N	378.385	-2.167	30	1	GAEF	
CO[C@@]1(O)[C@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356389246	NKDJDZKKMILZTP-QTNDORMTSA-N	392.357	-3.616	30	1	GAEF	
N#CCOc1ccccc1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O	61931301	KEWYFTRMDXJRSX-VMUDFCTBSA-N	388.384	-1.312	30	3	GAEF	
C=CCC[C@]1(O)[C@H](O)[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](CO)[C@H]1O	17261406	ZTCFWFSSFJXJPS-RLDOGBJTSA-N	396.389	-4.059	30	1	GAEF	
O=C(OC[C@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168667	JOCNFPCECUDFRC-MXWKQRLJSA-N	379.391	-1.089	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(/N=C/N(C)C)C3=O)N1C[C@@H]1N[C@H]12	253700500	WZMFNIVNLYRDDE-QHSUVZGZSA-N	389.412	-1.020	30	1	GAEF	
C=C[C@H](C#CC#CC/C=C\CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14449112	MBJLYSAPIVPYNP-OOZYOQJGSA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
CC[C@@](C)(C#N)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14488938	NUKMOAMTVXXKKG-BOFXJTRSSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
CC[C@](C)(C#N)O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85880571	NUKMOAMTVXXKKG-QCOZYJBNSA-N	393.389	-3.042	30	1	GAEF	in-man
O=S(=O)(O)ON=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356330303	QHIATSAYASRLEY-OFPNECHXSA-N	391.420	-2.185	30	1	GAEF	
O=c1ccn([C@@H]2O[C@H](CO/N=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	87613275	JZTAQMIVEUNARQ-QBNHWBSISA-N	379.325	-1.382	30	1	GAEF	
CC#CC#CC#C/C=C/C=C/[C@@H](CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299835115	KLTXRQGABURCIX-OLYPIOIWSA-N	376.405	-1.304	30	1	GAEF	
OCC=CC#CC#CC#CC=C[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508721	OMZZZQVIHAHEOK-UDFCFZJOSA-N	378.377	-2.721	30	1	GAEF	
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@H]4O[C@H]4[C@]2(C)[C@@H]13	2356418509	LCHSSOYHOCFOEO-TZRHJLAOSA-N	394.376	-1.571	30	1	GAEF	
C=CCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O	58633507	CNJYRVZFMQQJFA-DNRKLUKYSA-N	378.274	-1.216	30	1	GAEF	in-vitro
C=C(C)[C@@H](C#N)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	85531646	BHUCUDQLYLLDIA-UKGYJUHZSA-N	391.373	-3.266	30	1	GAEF	biogenic,in-vitro
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCO)C3=O)N1C[C@H]1N[C@H]12	101366841	PQNVDJLPWLFSPY-XIVHWCCNSA-N	392.412	-1.638	30	1	GAEF	
CC(C)(C#N)[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238733097	TXWILBYJLLXSRK-FBQKVCKPSA-N	393.389	-3.797	30	1	GAEF	
O=C(CO)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]12	2356328880	KXEWLJDTPOIUSH-QPDVPISZSA-N	388.369	-2.841	30	1	GAEF	
C[S@](=O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356815720	CUNSBMOUFHIPGQ-SOQVFOFJSA-N	395.433	-2.969	30	1	GAEF	
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@H]3[C@H](N3C)[C@]1(OC)[C@@H]2COC(N)=O	139290545	VRWVPYMWESCFEZ-SCHVZWQHSA-N	378.385	-1.683	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)O[C@H](OC)C[C@H]21	238768988	RAYZRCGMIDUTKS-YMFXYEGFSA-N	388.369	-1.619	30	1	GAEF	
CC(C)(C#N)[C@H]1O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356759744	TXWILBYJLLXSRK-QNBKECHRSA-N	393.389	-3.797	30	1	GAEF	
C=C[C@@H](C#CC#C/C=C/[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257393872	CDSGJPSZVQMWJQ-WWOHWRDESA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
N#Cc1nc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2nc1C#N	587220040	MIUXMCVTJVYBNY-RQJHMYQMSA-N	386.328	-1.600	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	2356306309	KBAFHPOIOMSLRU-UFHKFKKRSA-N	382.362	-4.187	30	1	GAEF	
CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356338308	SYVVJZLOTVDBCP-VUVUWQJZSA-N	375.421	-1.157	30	1	GAEF	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356389868	JVRZYFGBUOAMSS-FIKIEGONSA-N	386.306	-6.101	30	1	GAEF	
C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356726151	GUFJTWBPQBCRFN-JBSQCFBMSA-N	377.393	-2.577	30	1	GAEF	
CC[C@H](CO)/N=C(\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238759102	DIJOEKQXQCQYHA-XHALOVFISA-N	391.420	-2.534	30	1	GAEF	
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](S)C(=O)O)C(=O)NCCCCNC(=N)N	169330530	ZSZSUROZICPQPN-OUAUKWLOSA-N	391.494	-1.359	30	1	GAEF	
C=C[C@H]1[C@H](CCO)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520967	GHRNLKSWTKHISE-JNSCYCNESA-N	390.385	-1.983	30	1	GAEF	
N[C@H](CS)C(=O)N[C@@H]1[C@H](O[C@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O	2356536383	UHNHELGKNQMNGF-FFEFLXESSA-N	398.390	-3.888	30	1	GAEF	
N#C[C@@H](CN[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	23359533	BTGYSUHNSKOEKC-DALIGHCGSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
C=C[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	48998781	SDTSYSCSVROVIV-OESSWVNASA-N	398.372	-3.125	30	1	GAEF	
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356347386	OVOZQKZLTLWRCL-XAKZDNISSA-N	398.364	-1.101	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356753893	NUKMOAMTVXXKKG-BYFPSIROSA-N	393.389	-3.042	30	1	GAEF	
N=C(N)NCCC[C@@H]1N[C@]2(CO[C@H](n3ccc(=N)nc3O)[C@@H](O)C2)OC1=NO	2356383325	JKRXVYVRIXZNTR-GNKXVXNISA-N	396.408	-1.916	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](ON)C1	195239271	TYEVWDYPNMSFAG-NPGRQCSUSA-N	395.465	-1.137	30	1	GAEF	
CC[C@H](C)[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28018092	CIWKJYLNNMZPFE-VBJYJYTRSA-N	395.420	-1.381	30	1	GAEF	
N#Cc1nc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2nc1C#N	587220031	MIUXMCVTJVYBNY-NKWVEPMBSA-N	386.328	-1.600	30	1	GAEF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29462511	GPCASTDOVZHXHU-RHJHBKCYSA-N	376.373	-2.104	30	1	GAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@@]2(CO)O[C@@H]2[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356451276	ZLRJFSGSNKPVIT-NRTMBLLMSA-N	378.330	-4.475	30	1	GAEF	
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356425158	HESSGHHCXGBPAJ-UOPVNNRASA-N	383.350	-5.411	30	1	GAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NC=[N+](C)C)=C(C)C1=O)[C@@H]2COC(N)=O	169306195	WZMFNIVNLYRDDE-SOEFQARXSA-O	390.420	-1.720	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1[C@H](O)[C@@H]1OC(=O)[C@]3(O)[C@H](C)[C@H](O)[C@H](O)[C@H]2[C@]13C	2356640017	LXECYNZTZUUAOY-PRRZUQQCSA-N	382.409	-1.476	30	1	GAEF	
CCC(=O)N[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O	13443802	CRDJGWHXPDRCAM-RFCPQYNYSA-N	387.393	-3.252	30	1	GAEF	
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169331125	CYBBORYBZUEFNP-FTHDIEPKSA-N	382.431	-2.443	30	1	GAEF	
COc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)NC2=O)cc1	299814702	SOIJVVDWZTZYGW-OTNZNVJZSA-N	394.384	-2.467	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N=CN(C)C)C3=O)N1C[C@H]1N[C@H]12	256333028	WZMFNIVNLYRDDE-WJQNRWOOSA-N	389.412	-1.020	30	1	GAEF	
C[C@H](CO)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356311887	WBEURZQPTUQTBS-BQWZOORQSA-N	377.393	-3.141	30	1	GAEF	
N=C(N)NCCC[C@@H]1N[C@@]2(O)CO[C@@H](n3ccc(=N)nc3O)[C@@H](C2)OC1=NO	2356401352	ALPHITMCKFMALM-NQJNJHLISA-N	396.408	-1.916	30	1	GAEF	
OCC[C@@H](O)CCC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416674	BQDYRVLUVYEYKM-ROMHJBHXSA-N	396.436	-1.554	30	1	GAEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@@H]4C#N)C3=O)N1C[C@H]1N[C@H]12	43677377	VUQIHZKGZZSFDF-JKTAKGQFSA-N	385.380	-1.402	30	1	GAEF	
C=CC[C@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)N(C)OS(=O)(=O)O	2356742419	RUKHKRUHCMPMON-HVXHNJHYSA-N	375.421	-1.912	30	1	GAEF	
OCC[C@H](O)CC/C=C/C#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	199491056	BQDYRVLUVYEYKM-FHFVDISVSA-N	396.436	-1.554	30	1	GAEF	
C[C@@H](O)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	69482068	ILTFVMUFIPWFNK-PMBJIUOLSA-N	391.420	-2.187	30	1	GAEF	biogenic,in-vitro
C=C1C[C@@H](O)[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	84654093	LSKCMNWGAHRXNA-LPGRTNKPSA-N	388.369	-2.231	30	1	GAEF	
CC[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356588916	MHOJGJYNQDZGAQ-DTJAAUDXSA-N	391.420	-2.329	30	1	GAEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NC=[N+](C)C)=C(C)C1=O)[C@@H]2COC(N)=O	169306197	WZMFNIVNLYRDDE-CHUQCCFNSA-O	390.420	-1.720	30	1	GAEF	
O=S(=O)(O)O[C@H]([C@H](O)C[S@+]1C[C@H](O)[C@H](O)[C@@H]1CO)[C@@H](O)[C@H](O)CO	2356447617	YCUKGYWMYZBCGT-XNSRLXLJSA-O	395.428	-5.036	30	1	GAEF	
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N/C1=C\c1ccc(Cl)cc1	5832065	FBQZTHBJNAZPRM-AWNWDBFJSA-N	398.803	-1.822	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485503	UOPMCWHYLKOBAX-DSDGTKOASA-N	398.408	-1.932	30	1	GAEF	in-man
C[C@@H]1O[C@H]1C(=O)[C@@]1(O)[C@@H](C)[C@@H](O)[C@@]23O[C@@]2([C@@H](O)c2c(O)cccc2C3=O)[C@@H]1O	14922442	ZGZVMKCZHDIFQA-ARWHRJCWSA-N	392.360	-1.411	30	1	GAEF	
NC(=O)C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	49032851	BQOOXGOWUUFKRN-STQMWFEESA-N	391.453	-1.030	30	1	GAEF	
O=C(N[C@@H](CO)C1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	207130548	UUNJCQPBTVXPKQ-SRVKXCTJSA-N	392.434	-1.534	30	1	GAEF	
CC#CC#CC#CC=CCC[C@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754392	AOCODXCKRGUPKF-ROMHJBHXSA-N	378.421	-1.080	30	1	GAEF	
C#C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O	1857601791	ZMPJDHGJNDQVLQ-LNBGRKRMSA-N	399.356	-4.008	30	1	GAEF	
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	14447942	QJYOBEMAMLWZTF-GSBGNUEWSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
N#Cc1c(-c2ccccc2)nc(O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=O	31871816	YEMPSUVPEYNEAA-UKTSDXOISA-N	375.337	-1.540	30	1	GAEF	
N#CCCNC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	49015054	YXUXYEZGVKQCJA-UUAIRXRESA-N	378.345	-2.438	30	1	GAEF	
C=C[C@H](O)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	85531653	ZUGKWBWKYZEQQS-OAKFDWMPSA-N	375.377	-2.801	30	1	GAEF	biogenic,in-vitro
C=C(COC(=O)c1ccc(O)cc1)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356519927	SPSBHTOJRSLHKS-ICELYOSQSA-N	395.364	-1.186	30	1	GAEF	
C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356726150	GUFJTWBPQBCRFN-FDRDZUOCSA-N	377.393	-2.577	30	1	GAEF	
C=C[C@H](O)C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097581	MYHSVHWQEVDFQT-ZLKQMKLXSA-N	389.404	-2.411	30	1	GAEF	in-vitro
C[S@+](CC[C@H](N)C(N)=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42965493	CLVGVJYNWLNSHV-SGXOXOCPSA-O	398.469	-2.522	30	1	GAEF	
CC(C)(O)C/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=[N+](\[O-])S(=O)(=O)O	238741064	GGHLCSITQGZBES-YZTFLWGASA-N	391.420	-2.608	30	1	GAEF	
C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356726149	GUFJTWBPQBCRFN-ABWGFPOESA-N	377.393	-2.577	30	1	GAEF	
COc1cc(/C=N/NC(N)=S)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2178320256	TXBQEWQUFBKVDV-KHCLTVPKSA-N	387.414	-1.959	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	26569443	CYBBORYBZUEFNP-UFHKFKKRSA-N	382.431	-2.443	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCS)C3=O)N1C[C@H]1N[C@@H]12	104948046	COKNNHGNZPVVTQ-FAXBJEIRSA-N	394.453	-1.091	30	1	GAEF	
N[C@H](CCS)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49016637	JCBYGEMMCAGQEM-UQAWHXBNSA-N	384.418	-1.977	30	1	GAEF	
CC(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356653795	PMWFORPJUWEXBG-SWEIZJARSA-N	393.389	-3.184	30	1	GAEF	
NC(=O)CC[C@@H](/N=C(\N)c1csc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1)C(=O)O	17194365	QTKAARGJGBDBPM-RNLGXNBISA-N	388.402	-2.279	30	1	GAEF	
C=C(C)[C@]1(O)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O	222774848	IPQLVEDRXHFSTR-YNRHICFFSA-N	396.436	-1.578	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14917005	SYVVJZLOTVDBCP-JKYVDQMQSA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
C=C[C@@H]1C2=C(C(=O)OCC2)[C@H](OC)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59589358	MUKQLKZEUVJQEM-WCCBYWBDSA-N	388.369	-1.823	30	1	GAEF	biogenic,in-vitro
CN(CCN(C)C(=O)CCOS(C)(=O)=O)C(=O)CCOS(C)(=O)=O	73387530	LLKSYYZEMPKURW-UHFFFAOYSA-N	388.464	-1.364	30	1	GAEF	
CC=CC#CC#CC[C@@H](O)[C@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356601441	WAKRBLURQDBFHL-PHUPPTAPSA-N	396.436	-1.556	30	1	GAEF	
CC[C@@H](C)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38792097	TUSWQPFNQXCPGB-MHYLPPRUSA-N	375.421	-1.302	30	1	GAEF	in-vitro
O=S(=O)(O)[N+]([O-])=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356621507	DKHQJTLGPIFDSR-OFPNECHXSA-N	391.420	-2.606	30	1	GAEF	
N[C@@H](CCS)C(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49016641	JCBYGEMMCAGQEM-IAWBCZRGSA-N	384.418	-1.977	30	1	GAEF	
O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CC#CC#CC#CCO)O1	2356398461	RZNTZCQCFPKGRI-RYJUIXMKSA-N	380.349	-3.120	30	1	GAEF	
CN1C=C(C(N)=O)[C@H]2C[C@H](O)[C@H](C(=O)ONC(=O)CS(N)(=O)=O)[C@@H]2C1	83922134	FIVJGKCWTLGNQR-IQOVXZNZSA-N	376.391	-3.223	30	1	GAEF	in-vitro
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NCCCO)=C(C)C1=O)[C@@H]2COC(N)=O	169321169	PQNVDJLPWLFSPY-SOEFQARXSA-N	392.412	-1.638	30	1	GAEF	
C=C[C@H](C#CC#CC/C=C\CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257480310	MBJLYSAPIVPYNP-JPDKKLSESA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
C=C[C@@H](C#CC#CC/C=C\CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14449114	MBJLYSAPIVPYNP-MJBXZNGASA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
CC1=C(O)C(=O)c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc(O)c2C1=O	2356687233	JFPQEUOLHOMSTA-OKYJIODASA-N	382.321	-1.218	30	1	GAEF	
O=c1ccn([C@@H]2O[C@H](CO/N=C/c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693593	GUGKFUISVCSURC-FRQZYEDGSA-N	395.324	-1.677	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29462513	GPCASTDOVZHXHU-VDURCLPWSA-N	376.373	-2.104	30	1	GAEF	
C[S@@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@@H](ON)C1	38809744	TYEVWDYPNMSFAG-AIEFHHIFSA-N	395.465	-1.137	30	1	GAEF	
O=S(=O)(O)ON=C(CCO)SO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356825408	HRRSXSFNIUCQKE-WTZHZCGUSA-N	379.365	-3.034	30	1	GAEF	
O=S(=O)(O)ON=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356330305	QHIATSAYASRLEY-VUVUWQJZSA-N	391.420	-2.185	30	1	GAEF	
OCC=CC#CC#CC=CCC[C@@H](CCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356395591	SRJOBDHLJGPZCW-ROMHJBHXSA-N	396.436	-1.554	30	1	GAEF	
CC#CC#CC#CC=CCC[C@@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754391	AOCODXCKRGUPKF-NADOGSGZSA-N	378.421	-1.080	30	1	GAEF	
C=C1[C@@H](O)C[C@@H]2C([C@@H](O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	238755213	TXZBXNYXMDKPRV-LDMILEDWSA-N	390.385	-2.439	30	1	GAEF	
CC(C)(C#N)[C@H]1O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356759745	TXWILBYJLLXSRK-UMXMBADZSA-N	393.389	-3.797	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCO)C3=O)N1C[C@H]1N[C@H]12	58577234	NGPDIDRCQBRWME-GGOTUNQTSA-N	393.396	-1.211	30	1	GAEF	
Cc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC2=O)cc1	5831913	ZAZDNCMLPHANEC-DAGUUKAYSA-N	378.385	-2.167	30	1	GAEF	
CCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	101345261	DDVJOAOFJIEZRH-WKTMMLQWSA-N	386.493	-1.043	30	1	GAEF	
CC1=C(O)C(=O)c2c(ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)C1=O	2356599392	WVYJNTPDOVALFJ-OKYJIODASA-N	382.321	-1.218	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	26569434	CYBBORYBZUEFNP-RCMGKYTMSA-N	382.431	-2.443	30	1	GAEF	
CONc1nc(C#CC[C@@H](C)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34800853	MVQXWIPZMVHVNF-VRRMXIQQSA-N	379.373	-1.467	30	1	GAEF	in-vivo
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](C)O)nc32)[C@@H](O)[C@H]1O	36272908	GPCASTDOVZHXHU-SOSNELLASA-N	376.373	-2.104	30	1	GAEF	
OC/C=C/C#CC#CC#CC#C[C@@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238741818	WIAJGNXLLROFOG-CVWZMWPYSA-N	376.361	-3.274	30	1	GAEF	
CN(C(=O)C[C@@H](N)C1CCN(C(=N)N)CC1)[C@@H]1CN/C(=N/C(N)=O)N=C1O	66066476	YTXBQSDZOFGXTJ-NXEZZACHSA-N	381.441	-1.869	30	1	GAEF	
O=c1ccn([C@H]2O[C@H](CO/N=C/c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693594	GUGKFUISVCSURC-NSGCTRIESA-N	395.324	-1.677	30	1	GAEF	
Cc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195459939	ZAZDNCMLPHANEC-CNFQBTJZSA-N	378.385	-2.167	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	1857536646	CYBBORYBZUEFNP-ZXQHLMCVSA-N	382.431	-2.443	30	1	GAEF	
C=CCOCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	100804803	HVJHQHLVDHZJHI-QJIICXBUSA-N	390.396	-1.469	30	1	GAEF	
C[C@H](CC=O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356834770	KEQTTYRWDJQWAB-KXUCPTDWSA-N	377.419	-1.425	30	1	GAEF	
C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@](C)([C@H]5OC(=O)C=C5C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O	34097661	OCLQJJUYAPIFQU-AKMYQPGQSA-N	394.376	-1.462	30	1	GAEF	biogenic,in-vitro
C=C[C@@H]1[C@@H]2C[C@@H](C#N)OC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356755540	UMFYIDPNLLSHEM-QWTODDAPSA-N	383.353	-1.699	30	1	GAEF	
C=C(CCO)C(=O)OC[C@H]1O[C@@H](OC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]1O	2356395599	UBSJVYXTGNLZHC-CRQFQMBKSA-N	376.358	-2.242	30	1	GAEF	
CC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@@H]2O[C@]21C	2356872026	YOABPMGORUVVES-YRPNKDGESA-N	398.371	-1.567	30	1	GAEF	
N#Cc1c(-c2ccccc2)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O	139608887	YEMPSUVPEYNEAA-UATDFMGSSA-N	375.337	-1.952	30	1	GAEF	
O=C1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)Oc2cc(Cl)ccc2N1O	2356478255	XEGGMKDQOCMCAD-RYDVVQTCSA-N	377.733	-1.403	30	1	GAEF	
COc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)NC2=O)cc1	299814703	SOIJVVDWZTZYGW-SPWRFUJGSA-N	394.384	-2.467	30	1	GAEF	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1	14825942	NCAJCOLJIMLEOV-RZFFKMDDSA-N	398.393	-1.130	30	1	GAEF	
O=c1ccn([C@H]2O[C@H](CO/N=C/c3cccc(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693592	DHQQKHJBRKTZOS-WKHBYTNFSA-N	379.325	-1.382	30	1	GAEF	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356389869	JVRZYFGBUOAMSS-MWXOEXHUSA-N	386.306	-6.101	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752115	DZEALCQVCAOHSL-ZWMBKSOASA-N	380.390	-2.766	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC=[N+](C)C)C3=O)N1C[C@@H]1N[C@H]12	169306196	WZMFNIVNLYRDDE-ORRLFDBISA-O	390.420	-1.720	30	1	GAEF	
C=CCn1c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106992	JEOJPSUWQLWEMN-JFEMGPMLSA-N	385.402	-2.004	30	1	GAEF	
CC(=O)NC(=N)NCCC[C@H](N)CC(=O)N(C)[C@@H]1CNC(/N=C(/N)O)=NC1=O	66076722	UAZHNMWZHFSIHI-VHSXEESVSA-N	397.440	-2.670	30	1	GAEF	
O=C(OC[C@H]1CNCCCO1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	473213476	JOCNFPCECUDFRC-AXFHLTTASA-N	379.391	-1.089	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497249	NUKMOAMTVXXKKG-SVTOHCLSSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
C[S@+](CCC(=O)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	2356342423	UOKVQQMBGVMXPU-AIDBPCJQSA-O	398.421	-1.680	30	1	GAEF	
C/C=C\C#CC#C[C@@H](O)[C@@H](/C=C/CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238781129	MMMUDYVKKPDZHS-LOTXRPDDSA-N	396.436	-1.556	30	1	GAEF	
C[S@@+](CC[C@@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42988948	VTINVDQCIZKINY-ZFXRQIGHSA-N	380.454	-1.483	30	1	GAEF	
O=C(N[C@H](CO)C1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	473220672	UUNJCQPBTVXPKQ-TUAOUCFPSA-N	392.434	-1.534	30	1	GAEF	
COCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@H]3[C@]1(OC)[C@@H]2COC(N)=O	195042167	XLBXFSDBHOHDFF-HLXAGTNHSA-N	379.369	-1.337	30	1	GAEF	
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]1O	2356574760	MGEICUVBTAEZNP-BXZSNQGJSA-N	383.350	-5.411	30	1	GAEF	
O=CO[C@@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356759582	CDKMMADNLGNFRK-UVEMEJOCSA-N	390.341	-3.410	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)[C@H](C)C4(OCCO4)C3=O)N1C[C@H]1[C@@H]2N1C	38150107	WYDOZSKHEOINNA-GCGHUMGHSA-N	393.396	-1.163	30	1	GAEF	
CS(=O)(=O)OCCN(N(S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O	26378457	NPEBPCSQNKYVMW-UHFFFAOYSA-N	388.467	-2.640	30	1	GAEF	
CNS(=O)(=O)OC[C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2	14277358	YUVDPYCGJGAVKY-ODXREFDESA-N	375.377	-1.626	30	1	GAEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]3[C@@H](O)[C@H](O)[C@H](C)[C@@]4(O)[C@@H](O)C(=O)O[C@H](C[C@H]12)[C@@]34C	103885238	NWNMAVFXIRDAPM-YYEKGARHSA-N	396.436	-1.086	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14491428	DYAQCRHEYVANDL-KQLIKNKYSA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
Nc1nc(N/N=C/c2ccccn2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49032363	YQWVYBPTXMCTKB-FCQYHTOGSA-N	386.372	-1.139	30	1	GAEF	
COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@H]2C(=O)NO)cc1	253641711	RYRSPABEKSPRKC-LBPRGKRZSA-N	393.443	-1.165	30	1	GAEF	
O=S(=O)(O)[N+]([O-])=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356740855	PKSQVDCQIJGAAU-IOSJIYNYSA-N	377.393	-2.996	30	1	GAEF	
C[S@](=O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356815719	CUNSBMOUFHIPGQ-PRMSQSJUSA-N	395.433	-2.969	30	1	GAEF	
CO[C@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	254169508	YIFIDWHAVPVPSD-SKPSDARQSA-N	378.385	-2.028	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CC[N+](=O)[O-])=C(N)C3=O)N1C[C@@H]1N[C@@H]12	101231256	NABXNSFSURXFGG-NGSRAFSJSA-N	393.356	-2.004	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257411408	DYAQCRHEYVANDL-NQNOITJTSA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	95635801	UHNHELGKNQMNGF-JVNAJMBCSA-N	398.390	-3.888	30	1	GAEF	in-vitro
COC1=C(NCCS(=O)(=O)O)C[C@@](O)(CO)CC1=N[C@H](CO)C(=O)O	2356786362	AOCALUVPWCCAHK-MFKMUULPSA-N	382.391	-2.275	30	1	GAEF	
CC(C)(C)/[N+]([O-])=C/C1=CC[C@H](C(=O)NC[C@H](O)NC(CO)(CO)CO)C=C1	28710951	QIMPYFNVTVKJHQ-TWBYXGPFSA-N	385.461	-1.392	30	1	GAEF	
C[C@@H]1NCC(COP(=O)(O)O)=C(CN[C@H](/C=C/OCCN)C(=O)O)C1=O	65731267	YUVPJAIAVDYTLF-AMEMLNHASA-N	393.333	-1.515	30	1	GAEF	in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCS)C3=O)N1C[C@@H]1N[C@@H]12	104948051	COKNNHGNZPVVTQ-CJUKMMNNSA-N	394.453	-1.091	30	1	GAEF	
NCCCNCCCCNC(=O)CNC(=O)NCCCCCCN=C(N)N	26732364	NRTXHAGBBJGLQS-UHFFFAOYSA-N	386.545	-1.046	30	1	GAEF	
O=C1C=C[C@]2(C[C@@H](O)OC3=C2C(=O)C2=C(C3=O)[C@]3(C=CC(=O)O3)C[C@H](O)O2)O1	85872658	UPHPRGRPJZBNJD-AKTMJFKJSA-N	388.284	-1.173	30	1	GAEF	
C=C[C@H](O)C/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	227596967	MYHSVHWQEVDFQT-WPBFZTPXSA-N	389.404	-2.411	30	1	GAEF	in-vitro
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13380441	SYVVJZLOTVDBCP-VNONWNCESA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@@H]1[C@H]2N1C	253634038	NAXADCSPQHIPOL-NXSWAPBCSA-N	393.396	-1.259	30	1	GAEF	
CC(=O)N[C@H](C=O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO	2356632730	QCQYVCMYGCHVMR-MIYFLKNOSA-N	383.350	-5.411	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	69482290	SYVVJZLOTVDBCP-QTUAGCITSA-N	375.421	-1.157	30	1	GAEF	biogenic,in-vitro
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@H]3[C@@]14CO[C@@]3(C)[C@H](O)[C@@H](O)[C@@H]42	2356424122	KDVYRSSTPWSAJC-VGZOTNBQSA-N	394.420	-1.068	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@H]3[C@@]14CO[C@@]3(C)[C@H](O)[C@H](O)[C@@H]42	2356424119	KDVYRSSTPWSAJC-JYRDJIPYSA-N	394.420	-1.068	30	1	GAEF	
CO[C@]12[C@@H]3[C@H](CN1C1=C(C(=O)C4(OCCO4)[C@H](C)C1=O)[C@@H]2COC(N)=O)N3C	26667569	WYDOZSKHEOINNA-WBBPGDOASA-N	393.396	-1.163	30	1	GAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@H](COC(=O)C(=C)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O	95919270	IZSSLGQVLPHINU-SESNJUDKSA-N	392.357	-3.272	30	1	GAEF	biogenic,in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC=[N+](C)C)C3=O)N1C[C@H]1N[C@@H]12	100790639	WZMFNIVNLYRDDE-KWPVARAFSA-O	390.420	-1.720	30	1	GAEF	
CO[C@@]12[C@@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@H]12	1721495	YIFIDWHAVPVPSD-OFOFKHNNSA-N	378.385	-2.028	30	1	GAEF	
C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@@H](N)C[C@@H]1/N=C(\N)C(=O)O	59880624	PVTHJAPFENJVNC-QVYDXCMLSA-N	379.366	-4.538	30	1	GAEF	
CC[C@H](C)CN=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356834763	KEOFZEINZJWJPM-XRZDUACRSA-N	389.448	-1.259	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN)C3=O)N1C[C@@H]1N[C@@H]12	100800903	HHSUTETVDLMSII-QJIICXBUSA-N	391.428	-1.672	30	1	GAEF	
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@H](O)[C@H]1O	2356614466	WGFRERGCCNWVHK-GUPLBWBUSA-N	383.350	-5.411	30	1	GAEF	
CN(C(=O)C[C@@H](N)CCCNC1=NCCN1)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26494668	DHDYMSWROXDEPB-VHSXEESVSA-N	381.441	-2.782	30	1	GAEF	
O=c1cccc(CCC#CC#CC=CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1	2356689591	PJJLHWAFPLDXCO-XZEJUNMKSA-N	390.388	-1.048	30	1	GAEF	
C=C[C@H](C#CC#CCC=CCC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356415474	MBJLYSAPIVPYNP-NHUKNTKWSA-N	380.393	-1.126	30	1	GAEF	
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3cccc(O)c3O)[C@H](O)[C@@H]2O)c(=O)[nH]1	89470154	DHQQKHJBRKTZOS-PPCNPYFVSA-N	379.325	-1.382	30	1	GAEF	
C[C@H]1[C@H](O)[C@@]23O[C@]2([C@@H](O)[C@]1(O)C(=O)[C@H]1O[C@@H]1C)[C@H](O)c1c(O)cccc1C3=O	82230510	ZGZVMKCZHDIFQA-DZXYZVQFSA-N	392.360	-1.411	30	1	GAEF	
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2[C@@H]1CO1	2356695076	SASRTFVIQCGADD-UDHXLYKKSA-N	390.341	-3.264	30	1	GAEF	
OCCCC[C@H](O)CCC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416900	JGJMTHOEBJFJBX-NADOGSGZSA-N	398.452	-1.330	30	1	GAEF	
O=S(=O)(O)ON=C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1	2356780849	GRAICMFMJYOUGA-XPCJQDJLSA-N	395.411	-1.299	30	1	GAEF	
C=C[C@@H](C#CC#CC/C=C\CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14449110	MBJLYSAPIVPYNP-CQFNIUMTSA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	1857536644	CYBBORYBZUEFNP-HXJPSWAGSA-N	382.431	-2.443	30	1	GAEF	
C[S@@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1C=C[C@H](N)C1	13650937	SIOFTQGEZPWWSG-KOHRUFHZSA-N	379.466	-1.068	30	1	GAEF	
CC#CC#CC#CC=CCC[C@@H](CCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530359	BBDICNGPTGOCAK-HMGBVJPOSA-N	378.421	-1.080	30	1	GAEF	
C[C@H](O)CC/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=[N+](\[O-])S(=O)(=O)O	238763841	WQAKVIGMLXMARS-ZLKQMKLXSA-N	391.420	-2.608	30	1	GAEF	
CC[C@@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)C#N)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)O	2356432398	ZPCZUCCAEZBWFU-SHRZEFOASA-N	391.417	-1.576	30	1	GAEF	
C=CCC[C@]1(O)[C@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H]1O	254081956	ZTCFWFSSFJXJPS-XOJNREPBSA-N	396.389	-4.059	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356467345	NCTFEZKGEUHTLJ-VAFGAORESA-N	380.390	-2.768	30	1	GAEF	
Nc1nc(C#CC2(O)CCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49017970	JEPMZJFYPKIARB-PBWSWVRCSA-N	375.385	-1.323	30	1	GAEF	
C[C@@H]1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@@]14O	2356338924	FEEUXYPVADGATE-HLWJEQRMSA-N	396.392	-2.138	30	1	GAEF	
N[C@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	95635799	UHNHELGKNQMNGF-LGMCGUHSSA-N	398.390	-3.888	30	1	GAEF	in-vitro
OCC=CC#CC#CC#CC=C[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508720	OMZZZQVIHAHEOK-QKDSSNGWSA-N	378.377	-2.721	30	1	GAEF	
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)C[C@H]2C(=O)NO)cc1	26648555	IVDMXEGLZLKBRS-ZDUSSCGKSA-N	386.430	-1.249	30	1	GAEF	
COC(=O)/C=C/C(=O)[C@H]1[C@@H](C(=O)OC)[C@@]2(C(=O)OC)CC[C@@]1(C(=O)OC)N2	195474213	HGQDKBWAZANSIK-ORZJERAISA-N	383.353	-1.089	30	1	GAEF	
C=C[C@H]1C2=C(C(=O)OCC2)[C@@H](OC)O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356673422	MUKQLKZEUVJQEM-NQTYMKATSA-N	388.369	-1.823	30	1	GAEF	
C[C@@H]1NCC(COP(=O)(O)O)=C(CN[C@@H](/C=C/OCCN)C(=O)O)C1=O	65731264	YUVPJAIAVDYTLF-LEYFSJJXSA-N	393.333	-1.515	30	1	GAEF	in-vitro
O=C[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	2356722313	CTACCNONTMAGGQ-SFYXFUENSA-N	386.306	-6.101	30	1	GAEF	
C[S@+](CCC[C@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42966786	MSHZOBDXQWVFCO-BHRHGYFLSA-N	394.481	-1.093	30	1	GAEF	
C[S@](=O)C[C@H](C(=O)O)N1C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]1S	33774368	UFLVUEXXBDLOEJ-PESMXUNJSA-N	395.459	-2.017	30	1	GAEF	in-vitro
CN(C(=O)C[C@@H](N)c1csc(CCN)n1)[C@@H]1CN=C(/N=C(/N)O)NC1=O	26579837	BRPJJSBFIUYKTA-VXNVDRBHSA-N	382.450	-1.780	30	1	GAEF	
CO[C@]12[C@@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@H]12	195456771	YIFIDWHAVPVPSD-KPHSQFCKSA-N	378.385	-2.028	30	1	GAEF	
Cc1ccc(-c2nc(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2C#N)cc1	299815647	WGWFZQMAQHHFSO-IYXSBWJKSA-N	389.364	-1.232	30	1	GAEF	
C=C1[C@@H](O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356432427	AFFNBNJOIDYUQN-MDHORPRDSA-N	388.369	-2.231	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@@H](C)O)nc32)[C@H](O)[C@@H]1O	12405619	MYRWWGHDNMTNMA-HOBWVFGPSA-N	390.400	-1.714	30	1	GAEF	
C=C(CCO)C(=O)OC[C@@H]1O[C@H](OC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]1O	257551316	UBSJVYXTGNLZHC-CQUYNDQOSA-N	376.358	-2.242	30	1	GAEF	
CC(C)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	263638202	SKLKAEFXBVWMJP-OFPNECHXSA-N	375.421	-1.302	30	1	GAEF	
O=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)Oc2cc(Cl)ccc2N1O	2356478254	XEGGMKDQOCMCAD-PNQJMIKCSA-N	377.733	-1.403	30	1	GAEF	
C=C[C@@H](C#CC#CC=C[C@@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356606732	CDSGJPSZVQMWJQ-OBQBCKFOSA-N	396.392	-2.156	30	1	GAEF	
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@H]14	2356561254	WDGYMAIGROVEFK-SOFZWEOASA-N	394.420	-1.151	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356846733	OQGARELXIIUCLH-VLOIRMDHSA-N	394.417	-2.379	30	1	GAEF	
CC[C@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)C#N)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)O	2356432397	ZPCZUCCAEZBWFU-SAHSPLGDSA-N	391.417	-1.576	30	1	GAEF	
CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	149107582	SYVVJZLOTVDBCP-IIPHORNXSA-N	375.421	-1.157	30	1	GAEF	in-vitro
CC[C@](C)(C#N)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85880565	NUKMOAMTVXXKKG-LNLIIHPWSA-N	393.389	-3.042	30	1	GAEF	in-man
C=C(C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	2356628304	OGPNIAJZUFYDRF-HRSONHQUSA-N	386.353	-1.969	30	1	GAEF	
CC[C@H](CO)/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238762105	MHOJGJYNQDZGAQ-NBZXVAMNSA-N	391.420	-2.329	30	1	GAEF	
C=C1[C@H](O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	31156426	AFFNBNJOIDYUQN-VZHLVJLXSA-N	388.369	-2.231	30	1	GAEF	
COc1ccc(/C=C2\N=C(N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	31871612	SOIJVVDWZTZYGW-CRLUZMTBSA-N	394.384	-2.467	30	1	GAEF	
C=C[C@@H](C#CC#CC/C=C\CC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238754973	MBJLYSAPIVPYNP-KGTNAMNRSA-N	380.393	-1.126	30	1	GAEF	
NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1	196673493	FADKDKVXUYRTRV-DCAQKATOSA-N	381.437	-2.720	30	1	GAEF	
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257429445	GUFJTWBPQBCRFN-YLASUPIFSA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)S(=O)(=O)O	29556223	SLYPAEUXHCDCFQ-AUTRQRHGSA-N	399.491	-1.031	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN)C3=O)N1C[C@@H]1N[C@H]12	169311286	HHSUTETVDLMSII-ORRLFDBISA-N	391.428	-1.672	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	238742673	CSKKDSFETGLMSB-MXIAYOPSSA-N	388.369	-1.777	30	1	GAEF	
Nc1nc(N/N=C/c2cncs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857567359	DDQBEVZNARJBQF-SSGSQSKESA-N	392.401	-1.078	30	1	GAEF	
Nc1nc(N/N=C/c2ccncc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49020551	FPVAODOSBCIVHS-FCQYHTOGSA-N	386.372	-1.139	30	1	GAEF	
O=C(NCCN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168596	KALNMFXNQYOGKY-MNOVXSKESA-N	377.423	-1.989	30	1	GAEF	
C[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356477452	WQAKVIGMLXMARS-SZLKJPRVSA-N	391.420	-2.608	30	1	GAEF	
N#C[C@H](CN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	22924473	BTGYSUHNSKOEKC-AUNORTMDSA-N	379.366	-5.703	30	1	GAEF	in-man
CCOC(=O)CNC(=O)[C@@H](CCC(=O)N(C)O)NC(=O)CC[C@@H](N)C(=O)O	5579164	DQOPZUQUGTUCSS-NXEZZACHSA-N	390.393	-2.030	30	1	GAEF	
C[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356329607	ILTFVMUFIPWFNK-DOQBVLNPSA-N	391.420	-2.187	30	1	GAEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H](O)[C@@H]41)[C@H](O)[C@H]23	95099055	YBVSXIRROIXGQK-ZMVSGXBYSA-N	394.420	-1.068	30	1	GAEF	biogenic,in-vitro
O=C(NCCN1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	207136024	KALNMFXNQYOGKY-QWRGUYRKSA-N	377.423	-1.989	30	1	GAEF	
N#C[C@H](CN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	257390064	BTGYSUHNSKOEKC-DRSHEHEKSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
C=C1[C@H](O)[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800101	AASAENAURCLYSI-WWSVJGQDSA-N	378.377	-1.031	30	1	GAEF	in-man
O=S(=O)(O)O/N=C(\CCCCO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95636071	QHIATSAYASRLEY-BZVDQRPCSA-N	391.420	-2.185	30	1	GAEF	in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@@H]1N[C@H]12	139902037	YJHYHDSHHWKEIS-HLXAGTNHSA-N	379.369	-1.601	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)[C@@]4(O)C(=O)O[C@@H]([C@@H](O)[C@H]12)[C@]34C	2356640015	LXECYNZTZUUAOY-ATXVZJMUSA-N	382.409	-1.476	30	1	GAEF	
O=C(OC[C@@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168668	JOCNFPCECUDFRC-VWYCJHECSA-N	379.391	-1.089	30	1	GAEF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CS)C(N)=O	49032849	ZYJCZPQSERAMNS-UWVGGRQHSA-N	384.466	-2.400	30	1	GAEF	
C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	253635816	CYBBORYBZUEFNP-HOWNBQQBSA-N	382.431	-2.443	30	1	GAEF	
CC(C)C(=N)NCCC[C@H](N)CC(=O)N(C)[C@@H]1CN=C(/N=C(/N)O)NC1=O	27421326	WPTJKYQVXRQMIN-WDEREUQCSA-N	382.469	-1.108	30	1	GAEF	
C=C[C@H](O)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356770201	ZUGKWBWKYZEQQS-SANCVPIZSA-N	375.377	-2.801	30	1	GAEF	
OC/C=C/C#CC#C/C=C/CC[C@@H](CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238787152	SRJOBDHLJGPZCW-XEWOITRLSA-N	396.436	-1.554	30	1	GAEF	
C=C[C@](C)(C=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	535385341	KTSZDHMDBQVCIB-AMJWSMQMSA-N	389.430	-1.259	30	1	GAEF	in-vitro
CC1=C(O)C(=O)c2c(ccc(O[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3CO)c2O)C1=O	2356725128	JJNCQGHTDLOQMX-LIYFJHTQSA-N	382.321	-1.013	30	1	GAEF	
C=C[C@@H](C#CC#C/C=C/[C@@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053542	CDSGJPSZVQMWJQ-ZPDKHBEUSA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
C[C@H](O)[C@@H]1OC(=O)[C@H](O)C2=C1[C@H](O)[C@H]1OC(=O)[C@]3(C)[C@@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	85509019	RMXUHYZZOOHMHZ-PCYYBOQVSA-N	382.365	-1.979	30	1	GAEF	biogenic,in-vitro
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257429442	GUFJTWBPQBCRFN-CBRFMBARSA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
OC[C@H](O)/C=C/C=C/C#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	199488994	NFAUVXUGYZILOQ-PSZMROSCSA-N	380.393	-2.169	30	1	GAEF	
OCC=CC#CC#CC=CCC[C@H](CCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356395590	SRJOBDHLJGPZCW-NADOGSGZSA-N	396.436	-1.554	30	1	GAEF	
COCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	100801351	XLBXFSDBHOHDFF-FAXBJEIRSA-N	379.369	-1.337	30	1	GAEF	
[N-]=[N+]=Nc1c(F)c(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	40900065	ARRBQQMKVQEOHQ-UMMCILCDSA-N	383.185	-1.242	30	1	GAEF	in-vivo
OCC=CC#CC#CC#CC=C[C@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508723	OMZZZQVIHAHEOK-ZBLLQYKHSA-N	378.377	-2.721	30	1	GAEF	
N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CS)C(N)=O	49016566	XEOOTIPGEQDGSS-UWVGGRQHSA-N	375.499	-2.237	30	1	GAEF	
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3cccc(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	89470159	DHQQKHJBRKTZOS-AGOXUPMUSA-N	379.325	-1.382	30	1	GAEF	
CNC(=O)N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@@H]21	103110371	NYGMKVWEVKNEKQ-FTBDQATQSA-N	391.384	-1.599	30	1	GAEF	
N#Cc1c(-c2ccccc2)nc(O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1=O	299816411	YEMPSUVPEYNEAA-XGJKELJWSA-N	375.337	-1.540	30	1	GAEF	
N=C(N)NCCC[C@@H]1N[C@@]2(O)CO[C@H](n3ccc(=N)nc3O)[C@@H](C2)OC1=NO	2356401351	ALPHITMCKFMALM-GDGVSTKUSA-N	396.408	-1.916	30	1	GAEF	
C=CC(C)(C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356634307	BUKBJIBZOCTYLQ-ULKMPUBXSA-N	380.390	-2.768	30	1	GAEF	
C[S@+](CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	36379088	SJMGJGKKCDEXHB-WDUYQEOESA-O	399.453	-1.575	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@H]1[C@@H]2N1C	44323933	NAXADCSPQHIPOL-LYAORRHKSA-N	393.396	-1.259	30	1	GAEF	
O=CO[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12	255201827	CDKMMADNLGNFRK-GSKJLTDHSA-N	390.341	-3.410	30	1	GAEF	
N#Cc1nc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2nc1C#N	587221053	PLPLGNZSBKLLRN-BQBZGAKWSA-N	386.328	-1.600	30	1	GAEF	
O=C1C=Cc2c/c(=C3/C=CC=CN3)c(=O)oc2=C1CN1CCN(CCO)CC1	22862970	YLWATKCQRNTPSC-FBMGVBCBSA-N	381.432	-1.222	30	3	GAEF	
O=[N+]([O-])c1ccccc1/C=N\NC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	64426515	HIBBBAGNJNCOKR-ARDSGTFASA-N	386.386	-1.807	30	1	GAEF	in-vitro
NCCCNCCCCNC(=O)NCC(=O)NCCCCCCN=C(N)N	26734080	WDIPGSOLXMUSEX-UHFFFAOYSA-N	386.545	-1.046	30	1	GAEF	
N#C[C@H](CN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	22924484	BTGYSUHNSKOEKC-BPRJJYPPSA-N	379.366	-5.703	30	1	GAEF	in-man
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2[C@]31C	73169709	AFJYIZMCHVBLPP-YREBFMARSA-N	396.436	-1.229	30	1	GAEF	in-vitro
OCCCC[C@@H](O)CCC#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	199489009	JGJMTHOEBJFJBX-RULMRDESSA-N	398.452	-1.330	30	1	GAEF	
N=C(N)NCCC[C@H]1N[C@]2(CO[C@@H](n3ccc(N)nc3=O)[C@H](O)C2)O/C1=N\O	238778983	JKRXVYVRIXZNTR-CIJTXMNDSA-N	396.408	-2.159	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	100563972	YWLHMGHAJLADMO-FBYZKPHHSA-N	396.425	-2.321	30	1	GAEF	
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	36351265	CYBBORYBZUEFNP-ARUIJSPOSA-N	382.431	-2.443	30	1	GAEF	
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O	2356347382	OVOZQKZLTLWRCL-PGTUVDRYSA-N	398.364	-1.101	30	1	GAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356451277	ZLRJFSGSNKPVIT-RVGIBSPISA-N	378.330	-4.475	30	1	GAEF	
N#C[C@@H](CN[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	23359528	BTGYSUHNSKOEKC-VAERFSAJSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1S[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	36351261	CYBBORYBZUEFNP-DIQBIPAFSA-N	382.431	-2.443	30	1	GAEF	
C#CCNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3[C@@H](CN21)N3C	141106142	XKGGUIJGEOKAPP-LBNWDJKHSA-N	386.408	-1.045	30	1	GAEF	
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3[C@H](N3C)[C@]1(OC)[C@@H]2COC(N)=O	195239051	VRWVPYMWESCFEZ-WQIRBUGWSA-N	378.385	-1.683	30	1	GAEF	
O=S(=O)(O)O/N=C(\CCCO)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238762282	WIGYSAIZPJAWDF-ZJOGEHIDSA-N	377.393	-2.575	30	1	GAEF	
O=C(NC[C@@H]1CNCCCO1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	473220539	JPWJYLGYCWSKJY-DCAQKATOSA-N	378.407	-1.516	30	1	GAEF	
C=C(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356557762	BHUCUDQLYLLDIA-DNYIWADISA-N	391.373	-3.266	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	2356306308	KBAFHPOIOMSLRU-TUXPFSRYSA-N	382.362	-4.187	30	1	GAEF	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)[C@H](O)CO	28524124	MSGRROHXYBYSMY-HSCDCGFFSA-N	383.350	-5.206	30	1	GAEF	
C[C@H](CO)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	56874524	WMJAKSMGNADDKY-KVANSKDCSA-N	377.393	-2.719	30	1	GAEF	in-vitro
OCC=CC#CC#CC#CC#C[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356664544	YYIMTIPDPUEBMB-UDFCFZJOSA-N	376.361	-3.274	30	1	GAEF	
CC[C@@](O)(C(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@H](C)C#N)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O	238786645	ZPCZUCCAEZBWFU-RPVXCLAVSA-N	391.417	-1.576	30	1	GAEF	
O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	207121547	FIMNFAGFTCKTFG-UWVGGRQHSA-N	397.431	-1.317	30	1	GAEF	
C=C[C@H]1[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC=O	299847555	CSKKDSFETGLMSB-PNWFTCAESA-N	388.369	-1.777	30	1	GAEF	
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3[C@@H]([N@]3C)[C@]1(OC)[C@@H]2COC(=N)O	1857578564	VRWVPYMWESCFEZ-BNLZAGIUSA-N	378.385	-1.268	30	1	GAEF	
O=c1[nH]c(NO)nc2c1ncn2[C@@H]1O[C@H](CO[P+](O)(O)O)[C@@H](O)[C@H]1O	59066678	QZKXUVPAUKNSHR-UUOKFMHZSA-O	380.230	-2.789	30	1	GAEF	in-vitro,metabolite
CC[C@@H](C)/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	149106730	TUSWQPFNQXCPGB-NBZXVAMNSA-N	375.421	-1.302	30	1	GAEF	in-vitro
CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356316406	GGHLCSITQGZBES-IOSJIYNYSA-N	391.420	-2.608	30	1	GAEF	
O=c1ccn([C@@H]2O[C@H](CO/N=C/c3cccc(O)c3O)[C@H](O)[C@@H]2O)c(=O)[nH]1	89470150	DHQQKHJBRKTZOS-VBIZSBSTSA-N	379.325	-1.382	30	1	GAEF	
CC1=C(O)C(=O)c2c(ccc(O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3CO)c2O)C1=O	2356725130	JJNCQGHTDLOQMX-VRNDRFTKSA-N	382.321	-1.013	30	1	GAEF	
N[C@@H](CCS)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49016645	JCBYGEMMCAGQEM-XLZJSAHRSA-N	384.418	-1.977	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053550	UOPMCWHYLKOBAX-BIULGTDISA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
C[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356477450	WQAKVIGMLXMARS-MNHAOKLESA-N	391.420	-2.608	30	1	GAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OC[C@@H](OC)[C@@H]21	2356407702	IFQDEJFBZLWXHW-BXBDPGQXSA-N	388.369	-1.967	30	1	GAEF	
N#Cc1c(-c2ccccc2)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1=O	1650379	YEMPSUVPEYNEAA-PBEGBBSFSA-N	375.337	-1.952	30	1	GAEF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C#Cc1ccccn1	95586501	SHBXQMLOSMJXBZ-XYFZXANASA-N	375.337	-2.696	30	1	GAEF	
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	257522400	QJYOBEMAMLWZTF-SSEOKMADSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	2356308610	ILXHFGKQZNBINZ-ZHPGDHFHSA-N	377.393	-2.370	30	1	GAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356389870	JVRZYFGBUOAMSS-PRRFAXBFSA-N	386.306	-6.101	30	1	GAEF	
Cc1ccc(/C=C2/N/C(=N\N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195459934	ZAZDNCMLPHANEC-JUQKUEMFSA-N	378.385	-2.167	30	1	GAEF	
COc1ccc(/C=C2\N/C(=N\N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)NC2=O)cc1	299814701	SOIJVVDWZTZYGW-IZYXRYSXSA-N	394.384	-2.467	30	1	GAEF	
C[S@](=O)C[C@@H](C(=O)O)N1C(=O)[C@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]1S	71789126	UFLVUEXXBDLOEJ-VTEVVANISA-N	395.459	-2.017	30	1	GAEF	in-vivo
O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168574	FIMNFAGFTCKTFG-ZJUUUORDSA-N	397.431	-1.317	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C/CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238734305	DENOGTWTGDLIBH-AUKYLBJGSA-N	382.409	-1.946	30	1	GAEF	
COC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1	13860494	XCWCBDGDVLDSNP-ZJUUUORDSA-N	384.393	-1.544	30	1	GAEF	
C#C[C@]1(CO)O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1O	27522038	MTEFHMSUCAQLCL-SOCHQFKDSA-N	378.122	-1.215	30	1	GAEF	
N#Cc1nc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2nc1C#N	587223971	XRABRLKMFOGPQM-RNFRBKRXSA-N	386.328	-1.080	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590722	DZEALCQVCAOHSL-MUCBWHSKSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
COc1ccc(/C=C2/N/C(=N\N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195482851	SOIJVVDWZTZYGW-JUQKUEMFSA-N	394.384	-2.467	30	1	GAEF	
O=S(=O)(O)O/N=C(\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	103251768	GRAICMFMJYOUGA-ZCZDEQEISA-N	395.411	-1.299	30	1	GAEF	
O=C(CO)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@@H]12	2356328883	KXEWLJDTPOIUSH-SZQWCCOXSA-N	388.369	-2.841	30	1	GAEF	
CO[C@]1(O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]21	2356389247	NKDJDZKKMILZTP-RTKAXMIGSA-N	392.357	-3.616	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCO)C3=O)N1C[C@H]1N[C@@H]12	100823092	PQNVDJLPWLFSPY-KWPVARAFSA-N	392.412	-1.638	30	1	GAEF	
O=C1C[C@@H](O)[C@H](CC#CC#CC#CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356425724	KKIIZMKFDHXYQU-GMKBBOLHSA-N	380.349	-3.120	30	1	GAEF	
N#Cc1ccc[n+](N2CCN(C(=O)C[C@H](N)C(=O)N3CCC[C@H]3C#N)CC2)c1	28473573	NIDVIGBTBOHQNL-IRXDYDNUSA-N	382.448	-1.142	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN)C3=O)N1C[C@H]1N[C@H]12	169311282	HHSUTETVDLMSII-GGOTUNQTSA-N	391.428	-1.672	30	1	GAEF	
O=S(=O)(O)O/N=C(\CCCO)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	59207442	ILXHFGKQZNBINZ-VXTLOTLNSA-N	377.393	-2.370	30	1	GAEF	in-vitro
C[C@@]12C(=O)O[C@H]3[C@H]4O[C@@]45C(=CC(=O)O[C@@H]5[C@H](O)CO)[C@](C)([C@@H]4O[C@H]4[C@H]1O)[C@@H]32	2356621804	QXERJFRPZQVUJS-CNBZZXODSA-N	380.349	-1.961	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	263591946	YWLHMGHAJLADMO-REVUEHDRSA-N	396.425	-2.321	30	3	GAEF	
C=C[C@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053558	UOPMCWHYLKOBAX-JAADYGDJSA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
C=C1[C@@H](O)C[C@H]2C(=C)C[C@H](O)[C@@H]3[C@H](CN[C@H](CC(N)=O)C(=O)O)C(=O)O[C@@H]3[C@H]12	2356400397	YEGRITYHHMCDPK-QGNYFXIUSA-N	394.424	-1.064	30	1	GAEF	
C[C@@H]1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@]14O	2356338933	FEEUXYPVADGATE-WOLMGKPSSA-N	396.392	-2.138	30	1	GAEF	
N=C(N)NCCC[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O	49000299	UXNKXWQZNQGVBR-UWVGGRQHSA-N	375.499	-2.237	30	1	GAEF	
C/N=C(/NC)NCCC[C@H](N)CC(=O)N(C)[C@H]1CN/C(=N/C(N)=O)N=C1O	66099293	JAEVRFFDRFSDQU-UWVGGRQHSA-N	383.457	-1.900	30	1	GAEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)NCCOC)CN12	2356865240	WKAHCTCGESNEJR-BFHYXJOUSA-N	381.502	-1.432	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356753894	NUKMOAMTVXXKKG-LMYSAQRCSA-N	393.389	-3.042	30	1	GAEF	
COc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1	13835722	ZEDSMYWEJHIELA-JOYOIKCWSA-N	393.443	-1.119	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590720	DZEALCQVCAOHSL-MLDOMVLPSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
N[C@]1(Cc2ccc(O)cc2)C(=O)NC(=O)N/C1=N/C[C@H](O)[C@H](O)[C@H](O)CO	263614862	XETIGMNRSOUDLK-BUWBCJGYSA-N	382.373	-3.055	30	1	GAEF	in-vitro
Cc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)NC2=O)cc1	254169989	ZAZDNCMLPHANEC-OTNZNVJZSA-N	378.385	-2.167	30	1	GAEF	
C[C@H]1[C@@H](O)[C@@]23O[C@@]2([C@@H](O)c2c(O)cccc2C3=O)[C@H](O)[C@@]1(O)C(=O)[C@H]1O[C@@H]1C	14922438	ZGZVMKCZHDIFQA-JXFBVLONSA-N	392.360	-1.411	30	1	GAEF	
CC/N=C(/N)NCCC[C@H](N)CC(=O)N(C)[C@H]1CN=C(/N=C(/N)O)NC1=O	27420369	SGNTUYRGAVOMSA-UWVGGRQHSA-N	383.457	-2.406	30	1	GAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(=O)NCCO	105223118	YIFIDWHAVPVPSD-WUTRSWFISA-N	378.385	-2.028	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	2356306307	KBAFHPOIOMSLRU-SGRXJVKUSA-N	382.362	-4.187	30	1	GAEF	
C/C=C\C#CC#C[C@@H](O)[C@H](/C=C\CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238762569	DENOGTWTGDLIBH-XWWIMKOZSA-N	382.409	-1.946	30	1	GAEF	
N[C@H](CS)C(=O)N[C@@H]1[C@H](O[C@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@H]1O	2356536385	UHNHELGKNQMNGF-ULLPOJKFSA-N	398.390	-3.888	30	1	GAEF	
C[C@H](O)[C@@H]1OC(=O)C=C2[C@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@]2(C)[C@@H]13	2356598684	XPNMRKYBBVWJQO-LJSPXHQFSA-N	382.365	-1.979	30	1	GAEF	
CC#CC#CC#CC=CCC[C@@H](CCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530361	BBDICNGPTGOCAK-ROMHJBHXSA-N	378.421	-1.080	30	1	GAEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257373666	AASAENAURCLYSI-RPEPOCSPSA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356425159	HESSGHHCXGBPAJ-XIDYEDOPSA-N	383.350	-5.411	30	1	GAEF	
OC/C=C/C#CC#C/C=C/[C@@H](CCCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	137797637	SEILEXLUXQOARF-HEEBQYJNSA-N	396.436	-1.554	30	1	GAEF	
O=S(=O)(O)O/N=C(\CCO)SO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238732326	HRRSXSFNIUCQKE-FFMYTFGHSA-N	379.365	-3.034	30	1	GAEF	
CS(=O)(=O)O[C@H]1[C@@H](n2cnc3c(N)nc(Cl)nc32)O[C@H](CO)[C@H]1O	17353694	FDTCNNHAFXRTPU-CRKDRTNXSA-N	379.782	-1.343	30	3	GAEF	in-vitro
O=S(=O)(O)[N+]([O-])=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356621508	DKHQJTLGPIFDSR-VUVUWQJZSA-N	391.420	-2.606	30	1	GAEF	
O=C[C@@H](O)[C@@H](O)[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO	238751183	CTACCNONTMAGGQ-CLYUXJGASA-N	386.306	-6.101	30	1	GAEF	
N#CCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857572549	CPQLSSHZWYSLBQ-WOUKDFQISA-N	385.362	-2.686	30	1	GAEF	
N#CCCn1nnnc1CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	13529700	QHBSOTRRIAYMOD-IUCAKERBSA-N	397.348	-1.410	30	1	GAEF	
CO/N=C(/C(=O)N[C@H]1CS(=O)(=O)N(CC(=O)O)C1=O)c1csc(N)n1	26254583	QFTJYAVWQZMLSW-WFGRVWGLSA-N	391.387	-2.183	30	1	GAEF	
C=CC(C)(C)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356634302	BUKBJIBZOCTYLQ-KVQNCJBJSA-N	380.390	-2.768	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@H]1[C@H]2N1C	253634039	NAXADCSPQHIPOL-ZTXPBBJHSA-N	393.396	-1.259	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593071	SKLKAEFXBVWMJP-XNYSOMAVSA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	58633149	IRFPYSQRHIWLGT-QCOQDYPWSA-N	375.834	-1.062	30	1	GAEF	in-vitro
N=C(N)NCCC[C@@H]1N[C@]2(CO[C@@H](n3ccc(=N)nc3O)[C@@H](O)C2)OC1=NO	2356383327	JKRXVYVRIXZNTR-ZRPZLMRSSA-N	396.408	-1.916	30	1	GAEF	
O=c1ccn([C@H]2O[C@H](CO/N=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693590	JZTAQMIVEUNARQ-IYFKEUOUSA-N	379.325	-1.382	30	1	GAEF	
O=S(=O)(O)ON=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356330302	QHIATSAYASRLEY-GSLIMFEQSA-N	391.420	-2.185	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752113	DZEALCQVCAOHSL-OYXAZORUSA-N	380.390	-2.766	30	1	GAEF	
COC1=C(NCCS(=O)(=O)O)C[C@@](O)(CO)CC1=N[C@@H](CO)C(=O)O	2356786360	AOCALUVPWCCAHK-GWCFXTLKSA-N	382.391	-2.275	30	1	GAEF	
O=c1cccc(CCC#CC#C/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)o1	238757561	PJJLHWAFPLDXCO-KIJCZZANSA-N	390.388	-1.048	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14917003	SYVVJZLOTVDBCP-XNYSOMAVSA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
C=CCn1c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21	135735924	JEOJPSUWQLWEMN-GXIXWSSHSA-N	385.402	-2.004	30	1	GAEF	
COS(=O)(=O)CC(=O)NC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26004372	MOGVVRWPAQDGMF-NGZCFLSTSA-N	377.375	-2.414	30	1	GAEF	
O=[N+]([O-])c1ccccc1CO[C@@H](CO)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	202231713	BYTPBCBAUWBQIK-KFJKLSHWSA-N	390.434	-1.452	30	1	GAEF	
O=CO[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356759580	CDKMMADNLGNFRK-DKCIEBLWSA-N	390.341	-3.410	30	1	GAEF	
C=C(C)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	199820938	NCTFEZKGEUHTLJ-UQSUZELCSA-N	380.390	-2.768	30	1	GAEF	
C[C@H](O)[C@]1(O)C[C@]2(CO)O[C@]2(C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	2356555472	WXHVNOQGDMXILH-XWHXSYRUSA-N	383.397	-1.509	30	1	GAEF	
C=C1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@]1(O)[C@@]3(O)[C@H](O)[C@](O)(C(C)C)[C@@]41C	100665558	VMZSULUKHWFTRZ-VQOFSOFOSA-N	398.452	-1.460	30	1	GAEF	
C=CC[C@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C)OS(=O)(=O)O	2356742418	RUKHKRUHCMPMON-HKOMDBLPSA-N	375.421	-1.912	30	1	GAEF	
CS(=O)(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21	209738527	FDTCNNHAFXRTPU-KQYNXXCUSA-N	379.782	-1.343	30	3	GAEF	in-vitro
CC(C)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	263638204	SKLKAEFXBVWMJP-WIAVHCEMSA-N	375.421	-1.302	30	1	GAEF	
NCCCNCCCCNC(=O)[C@H](O)C(=O)NCCCCCCN=C(N)N	26730569	AGMVXFOHIGSZFC-CQSZACIVSA-N	387.529	-1.868	30	1	GAEF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#CCCO	28770777	QNDKCBHETKHMDS-GMTAPVOTSA-N	376.258	-1.972	30	1	GAEF	
CC[C@H](C)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30160107	TUSWQPFNQXCPGB-MRSBNKRVSA-N	375.421	-1.302	30	1	GAEF	in-vitro
OCC=CC#CC#CC=CCC[C@H](CCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356395588	SRJOBDHLJGPZCW-BOQPXBONSA-N	396.436	-1.554	30	1	GAEF	
CC[C@](C)(C#N)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14488936	NUKMOAMTVXXKKG-RESBMZLOSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
N#Cc1nc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2nc1C#N	587221055	PLPLGNZSBKLLRN-RNFRBKRXSA-N	386.328	-1.600	30	1	GAEF	
O=C1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)Oc2cc(Cl)ccc2N1O	2356478253	XEGGMKDQOCMCAD-NCRDQOCNSA-N	377.733	-1.403	30	1	GAEF	
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@H]3[C@@H](N3C)[C@]1(OC)[C@@H]2COC(N)=O	101459088	VRWVPYMWESCFEZ-IGSFQUDHSA-N	378.385	-1.683	30	1	GAEF	
COCC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C(=O)[C@@H]1O[C@@]12C	2356637482	UHNCQQOEDQQSAD-PMSLOAEMSA-N	388.369	-2.338	30	1	GAEF	
C/C=C/C#CC#C[C@H](O)[C@H](/C=C/CCCO)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	71789778	MFFDIDUWAXLTDS-KGCBBOROSA-N	382.409	-1.599	30	1	GAEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCCCO)=C(C)C1=O)[C@@H]2COC(N)=O	169321175	PQNVDJLPWLFSPY-CHUQCCFNSA-N	392.412	-1.638	30	1	GAEF	
C=C[C@H](O)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356770202	ZUGKWBWKYZEQQS-UVCILILLSA-N	375.377	-2.801	30	1	GAEF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29465428	MYRWWGHDNMTNMA-VWWKDTBZSA-N	390.400	-1.714	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257556243	UOPMCWHYLKOBAX-KJJLHBHASA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
COCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	38150146	XLBXFSDBHOHDFF-CJUKMMNNSA-N	379.369	-1.337	30	1	GAEF	
C[S@+](C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1C=C[C@H](N)C1	169340195	SIOFTQGEZPWWSG-XKPIHEFBSA-N	379.466	-1.068	30	1	GAEF	
CC[C@H](CO)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238757653	MHOJGJYNQDZGAQ-MHYLPPRUSA-N	391.420	-2.329	30	1	GAEF	
C[C@@H]1C(=O)C2=C(C(=O)C13OCCO3)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)[N@]3C	1857567882	AVVBHOBTHFCCFQ-ITRNIVCTSA-N	379.369	-1.403	30	1	GAEF	
C=C1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)OC)[C@H]2C[C@H]1O	2356432428	AFFNBNJOIDYUQN-NFRVSJLMSA-N	388.369	-2.231	30	1	GAEF	
C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	255988982	MYHSVHWQEVDFQT-MNHAOKLESA-N	389.404	-2.411	30	1	GAEF	
OCC=CC#CC#CC#CC=C[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356508722	OMZZZQVIHAHEOK-WXJALIKYSA-N	378.377	-2.721	30	1	GAEF	
C[S@@+](C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](N)C1	49115090	SIOFTQGEZPWWSG-HHQCULLISA-N	379.466	-1.068	30	1	GAEF	
C=C[C@H](C#CC#C/C=C/[C@@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053547	CDSGJPSZVQMWJQ-VGDKQCEFSA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
N#Cc1c(-c2ccccc2)nc(O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=O	31871820	YEMPSUVPEYNEAA-QDQIGWGISA-N	375.337	-1.540	30	1	GAEF	
C=C1[C@@H](O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	35455098	AFFNBNJOIDYUQN-QIAAZMBZSA-N	388.369	-2.231	30	1	GAEF	
C=C[C@@H](C#CC#CC/C=C\CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257480311	MBJLYSAPIVPYNP-YBZZANAWSA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	100772177	QJYOBEMAMLWZTF-FWKDGDFJSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)CC(C)(C)CC(=O)OC)[C@H](O)[C@H]1O	2356823305	GLCQILAMGOUCNK-LZDSYCOUSA-N	384.429	-1.289	30	1	GAEF	
C=C(CCO)C(=O)OC[C@H]1O[C@@H](OC(=O)C(=C)CCO)[C@H](O)[C@H](O)[C@@H]1O	238780932	UBSJVYXTGNLZHC-ZPFNRVMVSA-N	376.358	-2.242	30	1	GAEF	
OCC=CC#CC#CC=CCC[C@@H](CCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356395589	SRJOBDHLJGPZCW-HMGBVJPOSA-N	396.436	-1.554	30	1	GAEF	
C=C1[C@@H](O)C[C@@H]2C([C@@H](O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356619115	TXZBXNYXMDKPRV-HHCGPOMHSA-N	390.385	-2.439	30	1	GAEF	
CCOC(=O)CNC(=O)[C@H](CCC(=O)N(C)O)NC(=O)CC[C@H](N)C(=O)O	5579163	DQOPZUQUGTUCSS-UWVGGRQHSA-N	390.393	-2.030	30	1	GAEF	
CC(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356653796	PMWFORPJUWEXBG-WPPXPAONSA-N	393.389	-3.184	30	1	GAEF	
NCCCNCCCCNC(=O)[C@@H](O)C(=O)NCCCCCCN=C(N)N	26730564	AGMVXFOHIGSZFC-AWEZNQCLSA-N	387.529	-1.868	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O)[C@@H](/C=C/CCCO)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	85643820	MMMUDYVKKPDZHS-DAPSDEHHSA-N	396.436	-1.556	30	1	GAEF	biogenic,in-vitro
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85880562	NUKMOAMTVXXKKG-SJOSYMCFSA-N	393.389	-3.042	30	1	GAEF	in-man
N=C(N)NCCC[C@H]1N[C@@]2(O)CO[C@@H](n3ccc(=N)nc3O)[C@@H](C2)OC1=NO	2356401350	ALPHITMCKFMALM-DZUGKKRCSA-N	396.408	-1.916	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356405658	ZWNBIKICXYSVLE-LQEUYTGJSA-N	380.390	-2.768	30	1	GAEF	
C=C[C@@H]1C2=C(C(=O)OCC2)[C@@H](OC)O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356673423	MUKQLKZEUVJQEM-QHFVFBDDSA-N	388.369	-1.823	30	1	GAEF	
CC[C@H](C)/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097561	TUSWQPFNQXCPGB-IVLJBPSDSA-N	375.421	-1.302	30	1	GAEF	in-vitro
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169691818	YWLHMGHAJLADMO-KMUACMHOSA-N	396.425	-2.321	30	1	GAEF	
COC(=O)/C=C/C(=O)[C@@H]1[C@H](C(=O)OC)[C@@]2(C(=O)OC)CC[C@@]1(C(=O)OC)N2	195474217	HGQDKBWAZANSIK-LYQKVGCDSA-N	383.353	-1.089	30	1	GAEF	
CC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	2356462403	QJYOBEMAMLWZTF-UNDAEDQWSA-N	376.314	-1.952	30	1	GAEF	
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3[C@H]([N@@]3C)[C@]1(OC)[C@@H]2COC(=N)O	1857578565	VRWVPYMWESCFEZ-DINBWGEXSA-N	378.385	-1.268	30	1	GAEF	
CC#CC#CC#CC=CCC[C@H](CCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530358	BBDICNGPTGOCAK-BOQPXBONSA-N	378.421	-1.080	30	1	GAEF	
OC[C@H](O)C=CC=CC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775561	NFAUVXUGYZILOQ-ZBLLQYKHSA-N	380.393	-2.169	30	1	GAEF	
C[S@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](ON)C1	13741354	TYEVWDYPNMSFAG-DZXXRWBMSA-N	395.465	-1.137	30	1	GAEF	
C=CCOC(=O)CNN1C[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C1=O	29462071	SWQHBCFLEJSIDY-XQWREMRISA-N	382.402	-1.363	30	1	GAEF	
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O	1857645752	HHWAWBGXHGXANG-GUBZILKMSA-N	387.418	-1.872	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(Br)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	43219845	CAXAHURAVGFEGP-BCKYIULPSA-N	399.201	-1.319	30	1	GAEF	
CN(C(=O)C[C@@H](N)CC1CCN(C(=N)N)CC1)[C@H]1CN/C(=N/C(N)=O)N=C1O	66098103	XROCDYHIPHPUQL-QWRGUYRKSA-N	395.468	-1.479	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13380439	SYVVJZLOTVDBCP-XNUBBQBOSA-N	375.421	-1.157	30	1	GAEF	in-man
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3[C@H]([N@]3C)[C@]1(OC)[C@@H]2COC(=N)O	1857578567	VRWVPYMWESCFEZ-KUYMFESHSA-N	378.385	-1.268	30	1	GAEF	
C=C(COC(=O)c1ccc(O)cc1)[C@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356519926	SPSBHTOJRSLHKS-CNRFMZSYSA-N	395.364	-1.186	30	1	GAEF	
C=C(CCO)C(=O)O[C@H]1O[C@H](COC(=O)C(=C)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	2356574694	IZSSLGQVLPHINU-RDKYRYJESA-N	392.357	-3.272	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@@H]3[C@H](CO)[C@H](O)[C@H](O)[C@H]2[C@@]13C	2356470636	AFJYIZMCHVBLPP-QQQAHGKGSA-N	396.436	-1.229	30	1	GAEF	
C=C[C@@H](C#CC#CC=C[C@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356606729	CDSGJPSZVQMWJQ-BTGOLLCYSA-N	396.392	-2.156	30	1	GAEF	
C/N=C(/NC)NCCC[C@H](N)CC(=O)N(C)[C@@H]1CN/C(=N/C(N)=O)N=C1O	66099292	JAEVRFFDRFSDQU-VHSXEESVSA-N	383.457	-1.900	30	1	GAEF	
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778321	AASAENAURCLYSI-QNQXIBSVSA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
C[S@@+](CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	36379087	SJMGJGKKCDEXHB-KBLWSNNISA-O	399.453	-1.575	30	1	GAEF	
O=c1[nH]c(NO)nc2c1ncn2[C@H]1O[C@H](CO[P+](O)(O)O)[C@@H](O)[C@H]1O	59066676	QZKXUVPAUKNSHR-BDXYJKHTSA-O	380.230	-2.789	30	1	GAEF	in-vitro,metabolite
O=S(=O)(O)O[C@H]([C@H](O)C[S@+]1C[C@H](O)[C@H](O)[C@@H]1CO)[C@H](O)[C@H](O)CO	2356447615	YCUKGYWMYZBCGT-JBIXIEGESA-O	395.428	-5.036	30	1	GAEF	
C[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356788189	WMJAKSMGNADDKY-NKFPBIFCSA-N	377.393	-2.719	30	1	GAEF	
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778318	AASAENAURCLYSI-LGVVKZKZSA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
C=C(CCO)C(=O)OC[C@@H]1O[C@@H](OC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]1O	257551317	UBSJVYXTGNLZHC-DJUFWWRVSA-N	376.358	-2.242	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CCO	238733741	GHRNLKSWTKHISE-ZYCLBZGLSA-N	390.385	-1.983	30	1	GAEF	
CC#CC#CC#CC=CCC[C@H](CCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356530360	BBDICNGPTGOCAK-NADOGSGZSA-N	378.421	-1.080	30	1	GAEF	
C[S@](=O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356815721	CUNSBMOUFHIPGQ-ZNKIQPJWSA-N	395.433	-2.969	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCS)C3=O)N1C[C@@H]1N[C@H]12	100537639	COKNNHGNZPVVTQ-HLXAGTNHSA-N	394.453	-1.091	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238761293	UOPMCWHYLKOBAX-NZBXQUHOSA-N	398.408	-1.932	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	100563970	YWLHMGHAJLADMO-MNYUJXJQSA-N	396.425	-2.321	30	1	GAEF	
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@]13C	103885233	NWNMAVFXIRDAPM-RRJFAMKOSA-N	396.436	-1.086	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C\CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238779678	DENOGTWTGDLIBH-YFAUPUPUSA-N	382.409	-1.946	30	1	GAEF	
C[C@@H]1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@]14O	2356338925	FEEUXYPVADGATE-IEOUVSDQSA-N	396.392	-2.138	30	1	GAEF	
C=C(C)[C@]1(O)C[C@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)[C@@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@@H]1O	2356397802	IPQLVEDRXHFSTR-HCUQOGBYSA-N	396.436	-1.578	30	1	GAEF	
CC(=O)N[C@H](C=O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)CO	2356632732	QCQYVCMYGCHVMR-NIXBWSGASA-N	383.350	-5.411	30	1	GAEF	
O=S(=O)(O)O[C@H]([C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@@H](O)CO	34635728	YCUKGYWMYZBCGT-HTLWUKMYSA-O	395.428	-5.036	30	1	GAEF	in-vivo
O=c1ccn([C@@H]2O[C@H](CO/N=C/c3cccc(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	89470156	DHQQKHJBRKTZOS-BJAQUCEVSA-N	379.325	-1.382	30	1	GAEF	
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356614465	WGFRERGCCNWVHK-GONPFROHSA-N	383.350	-5.411	30	1	GAEF	
O=S(=O)(O)O/N=C(\CCCO)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	59207441	ILXHFGKQZNBINZ-GUCBVSFQSA-N	377.393	-2.370	30	1	GAEF	in-vitro
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=S)NCCOC)CN12	2356865242	WKAHCTCGESNEJR-MGPQQGTHSA-N	381.502	-1.432	30	1	GAEF	
C[C@@H]1O[C@]12C[C@](O)(CO)[C@](C)(O)C(=O)OCC1=CCN3CC[C@@H](OC2=O)[C@@H]13	2356528934	NLZQFGYTTHZGCQ-MZTLLXDASA-N	383.397	-1.509	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052029	SKLKAEFXBVWMJP-VNNJMEEBSA-N	375.421	-1.302	30	1	GAEF	in-man
O=c1ccn([C@@H]2O[C@H](CO/N=C/c3ccc(O)c(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	87613271	QWVXLUWDQKJYFE-ZLLJQKAUSA-N	395.324	-1.677	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356846730	OQGARELXIIUCLH-HZWHSSOLSA-N	394.417	-2.379	30	1	GAEF	
N#Cc1nc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2nc1C#N	587223968	XRABRLKMFOGPQM-BQBZGAKWSA-N	386.328	-1.080	30	1	GAEF	
CC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	2356462401	QJYOBEMAMLWZTF-MXJCUHAISA-N	376.314	-1.952	30	1	GAEF	
CS(=O)(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21	328577241	FDTCNNHAFXRTPU-HGOUYRHRSA-N	379.782	-1.343	30	3	GAEF	in-vitro
CC#CC#CC#CC=CC=C[C@@H](CCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356485543	KLTXRQGABURCIX-ROMHJBHXSA-N	376.405	-1.304	30	1	GAEF	
COc1ccc(/C=C2/N=C(N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	31871610	SOIJVVDWZTZYGW-WMTXACHLSA-N	394.384	-2.467	30	1	GAEF	
C=C1C=C[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	70457366	XOCAUHIMAORHTN-AIGRQIEHSA-N	394.420	-1.356	30	1	GAEF	biogenic,in-vitro
C[C@]1(COS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(N)=O)CCOC1=O	1857766591	ZJOCTBSNUZHXSJ-VYUIOLGVSA-N	377.375	-1.114	30	1	GAEF	
CC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@@H]2O[C@@]21C	2356872027	YOABPMGORUVVES-ZGXWSNOMSA-N	398.371	-1.567	30	1	GAEF	
C[S@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](ON)C1	40373735	TYEVWDYPNMSFAG-RNCDGLKJSA-N	395.465	-1.137	30	1	GAEF	
CC[C@H](C)C/N=C(/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238751933	KEOFZEINZJWJPM-LUHHARAESA-N	389.448	-1.259	30	1	GAEF	
N=C1N[C@@H](CO/C(O)=N/S(=O)(=O)O)[C@@H]2N=C(N)N[C@]23N1C[C@H](O)C3(O)O	40430294	OWPNZRSEHXXIHR-LJRZAWCWSA-N	395.354	-5.033	30	1	GAEF	
C=C(C)[C@]1(O)C[C@H](C)[C@]2(O)[C@H]([C@@H]1O)[C@@H]1O[C@]1(CO)[C@H](O)[C@@]1(O)C(=O)C(C)=C[C@H]21	2356397803	IPQLVEDRXHFSTR-XFVJGIIXSA-N	396.436	-1.578	30	1	GAEF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@@H](C)O)nc32)[C@@H](O)[C@H]1O	36272933	MYRWWGHDNMTNMA-HSCNXDHFSA-N	390.400	-1.714	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@H]1N[C@H]12	253636353	YJHYHDSHHWKEIS-KGRIVZMOSA-N	379.369	-1.601	30	1	GAEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257373665	AASAENAURCLYSI-RKAPWIRFSA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
CC(C)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	263638201	SKLKAEFXBVWMJP-GSLIMFEQSA-N	375.421	-1.302	30	1	GAEF	
CO[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OCC[C@H]21	2356511877	JQTHDOYIZIIRDJ-DKCIEBLWSA-N	378.374	-3.060	30	1	GAEF	
C=C1C[C@H](O)[C@H]2[C@H](CN[C@@H](CC(N)=O)C(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	40393438	YEGRITYHHMCDPK-DNTBNWOGSA-N	394.424	-1.064	30	1	GAEF	
C=CC[C@H](S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C)OS(=O)(=O)O	85648587	RUKHKRUHCMPMON-JXVKQMKBSA-N	375.421	-1.912	30	1	GAEF	biogenic,in-vitro
C#CCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	957673707	NKSPHILIVROOQP-BPKGMFCQSA-N	391.417	-2.370	30	1	GAEF	
Cc1ccc(-c2[nH]c(=O)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=O)c2C#N)cc1	31871828	WGWFZQMAQHHFSO-QVDCYYDOSA-N	389.364	-1.644	30	1	GAEF	
C[C@@]12O[C@@H]1[C@H]1OC[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)O[C@H](O)[C@H]2[C@@H]31	2356425950	UCKVOYDKXYNCPP-GXFLIJJPSA-N	376.358	-3.104	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@@H]3[C@H](CO)[C@H](O)[C@H](O)[C@H]2[C@]13C	2356470633	AFJYIZMCHVBLPP-DJMKGUCBSA-N	396.436	-1.229	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752112	DZEALCQVCAOHSL-NHIUFNKFSA-N	380.390	-2.766	30	1	GAEF	
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)C[C@@H]2C(=O)NO)cc1	26648550	IVDMXEGLZLKBRS-CYBMUJFWSA-N	386.430	-1.249	30	1	GAEF	
CC(C)(C)OC(=O)N[C@H](CCCN/C(N)=N\[N+](=O)[O-])C(=O)NCC(N)=O	28104691	HHZPBQAYBUGMJW-MRVPVSSYSA-N	375.386	-1.643	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	200067557	DYAQCRHEYVANDL-MLFMXTDNSA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
C[C@H]1C(=O)C2=C(C(=O)C13OCCO3)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)[N@@]3C	1857567883	AVVBHOBTHFCCFQ-JHWTZDPFSA-N	379.369	-1.403	30	1	GAEF	
C=C(CCO)C(=O)OC[C@H]1O[C@H](OC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]1O	2356395600	UBSJVYXTGNLZHC-QCPCCJPKSA-N	376.358	-2.242	30	1	GAEF	
C[C@@]12O[C@H]1[C@H]1OC[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)O[C@H](O)[C@H]2[C@H]13	2356425951	UCKVOYDKXYNCPP-NBCQIKPISA-N	376.358	-3.104	30	1	GAEF	
OC[C@H]1O[C@@H](NC(=S)N/N=C/c2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O	58638571	ADXZJKYCOSNBPM-QCOQDYPWSA-N	375.834	-1.062	30	1	GAEF	in-vitro
C=CCn1c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21	27106995	JEOJPSUWQLWEMN-PXYVEVNBSA-N	385.402	-2.004	30	1	GAEF	
C/N=C(/N)N(C)CCC[C@H](N)CC(=O)N(C)[C@H]1CN=C(/N=C(/N)O)NC1=O	27428147	DCYMJRGGJYGPIG-UWVGGRQHSA-N	383.457	-2.454	30	1	GAEF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(C#C[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29462519	GPCASTDOVZHXHU-GVNDZTADSA-N	376.373	-2.104	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	26569440	CYBBORYBZUEFNP-IKQIEQASSA-N	382.431	-2.443	30	1	GAEF	
C=C[C@H](C#CC#C/C=C/[C@H](O)CC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238734436	CDSGJPSZVQMWJQ-PJSNQMPASA-N	396.392	-2.156	30	1	GAEF	
CN1C=C(C(N)=O)[C@H]2C[C@H](O)[C@H](C(=O)ONC(=O)CS(N)(=O)=O)[C@H]2C1	83922132	FIVJGKCWTLGNQR-BGTQOLROSA-N	376.391	-3.223	30	1	GAEF	in-vitro
CO[C@@H]1[C@@H]2CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356511880	JQTHDOYIZIIRDJ-UVEMEJOCSA-N	378.374	-3.060	30	1	GAEF	
C[S@+](CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	36379086	SJMGJGKKCDEXHB-AVOCUZFXSA-O	399.453	-1.575	30	1	GAEF	
C[S@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](N)C1	13650936	SIOFTQGEZPWWSG-FIUBQGMXSA-N	379.466	-1.068	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169691819	YWLHMGHAJLADMO-FUFCSRRKSA-N	396.425	-2.321	30	1	GAEF	
C=C[C@H](C#CC#CC/C=C\CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257480309	MBJLYSAPIVPYNP-AWORGQHXSA-N	380.393	-1.126	30	1	GAEF	endogenous,in-man
OCC=CC#CC#CC#CC#C[C@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356664546	YYIMTIPDPUEBMB-ZBLLQYKHSA-N	376.361	-3.274	30	1	GAEF	
C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O	101983132	FEEUXYPVADGATE-WIHGOMMQSA-N	396.392	-2.138	30	1	GAEF	
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	257522398	QJYOBEMAMLWZTF-DXXBJJGKSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
C=C[C@H](C#CC#CC=C[C@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356606730	CDSGJPSZVQMWJQ-IWAMBFJOSA-N	396.392	-2.156	30	1	GAEF	
C=C1[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O	13905979	VZVCBQNYRNQQAR-BWVDBABLSA-N	399.189	-1.134	30	1	GAEF	
N#Cc1c(-c2ccccc2)nc(O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1=O	299816410	YEMPSUVPEYNEAA-QPVMMRRFSA-N	375.337	-1.540	30	1	GAEF	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356389867	JVRZYFGBUOAMSS-DPVSEBJSSA-N	386.306	-6.101	30	1	GAEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC(N)=O)C3=O)N1C[C@H]1N[C@H]12	100997416	FCQPMCAXUSVCAU-DXQBPTJYSA-N	391.384	-2.535	30	1	GAEF	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](S)C(=O)O)C(=O)NCCCCN=C(N)N	13516166	ZSZSUROZICPQPN-GARJFASQSA-N	391.494	-1.569	30	1	GAEF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1C#CCCO	36175588	QNDKCBHETKHMDS-OUAUKWLOSA-N	376.258	-1.972	30	1	GAEF	
O=c1ccn([C@H]2O[C@@H](CO/N=C/c3cccc(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693591	DHQQKHJBRKTZOS-AJHKTONNSA-N	379.325	-1.382	30	1	GAEF	
O=S(=O)(O)[N+]([O-])=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356621509	DKHQJTLGPIFDSR-WIAVHCEMSA-N	391.420	-2.606	30	1	GAEF	
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356788043	WIGYSAIZPJAWDF-INDGLOLGSA-N	377.393	-2.575	30	1	GAEF	
OCC[C@H](O)CC/C=C/C#CC#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	199491080	BQDYRVLUVYEYKM-SXFFRMRQSA-N	396.436	-1.554	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)O	238743619	RGTONEMDTVVDMY-CVJRUUBTSA-N	390.341	-1.979	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257556246	UOPMCWHYLKOBAX-OQWZZLIHSA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
O=C(NC[C@@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168592	JPWJYLGYCWSKJY-VWYCJHECSA-N	378.407	-1.516	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169331129	CYBBORYBZUEFNP-XKKBAABRSA-N	382.431	-2.443	30	1	GAEF	
C[C@H](CO)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356311888	WBEURZQPTUQTBS-LGCXVIQUSA-N	377.393	-3.141	30	1	GAEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=S)NCCOC)CN21	2356865241	WKAHCTCGESNEJR-MCIONIFRSA-N	381.502	-1.432	30	1	GAEF	
CC[C@](C)(C#N)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14488940	NUKMOAMTVXXKKG-APBBCPBSSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
O=S(=O)(O)[N+]([O-])=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356740854	PKSQVDCQIJGAAU-INDGLOLGSA-N	377.393	-2.996	30	1	GAEF	
CO[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OCC[C@@H]12	95910573	JQTHDOYIZIIRDJ-GSKJLTDHSA-N	378.374	-3.060	30	1	GAEF	biogenic,in-vitro
C=CCCCS[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	96903399	FOVZGJIRLGVXLM-SFEJEDPTSA-N	393.458	-1.165	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](N)C1	169295134	SIOFTQGEZPWWSG-IAFILYIWSA-N	379.466	-1.068	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC=O	34034964	CSKKDSFETGLMSB-KKYYHDIWSA-N	388.369	-1.777	30	1	GAEF	
N[C@H](CS)C(=O)N[C@H]1[C@@H](O[C@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	95635800	UHNHELGKNQMNGF-KKWKQOEJSA-N	398.390	-3.888	30	1	GAEF	in-vitro
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@H]4O[C@H]4[C@]2(C)[C@@H]13	2356418507	LCHSSOYHOCFOEO-GSVJBVDBSA-N	394.376	-1.571	30	1	GAEF	
Cc1ccc(-c2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=O)c2C#N)cc1	5504058	WGWFZQMAQHHFSO-IEEZVJAPSA-N	389.364	-1.644	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)[C@H](C)C4(OCCO4)C3=O)N1C[C@@H]1N[C@@H]12	49836717	RIKSBHXUNBTZKU-BNILVTCQSA-N	379.369	-1.505	30	1	GAEF	
OCC=CC#CC#CC#CC#C[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356516389	WIAJGNXLLROFOG-UDFCFZJOSA-N	376.361	-3.274	30	1	GAEF	
C[C@H]1[C@@H](O)[C@@]23O[C@@]2([C@@H](O)c2c(O)cccc2C3=O)[C@H](O)[C@@]1(O)C(=O)[C@@H]1O[C@@H]1C	14922446	ZGZVMKCZHDIFQA-BICQCTBKSA-N	392.360	-1.411	30	1	GAEF	
C=C(C(=O)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	2356628305	OGPNIAJZUFYDRF-UZVBGSJOSA-N	386.353	-1.969	30	1	GAEF	
C[S@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](N)C1	195285297	SIOFTQGEZPWWSG-PFBDCQBGSA-N	379.466	-1.068	30	1	GAEF	
CC1=C(O)C(=O)c2c(ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)C1=O	2356599393	WVYJNTPDOVALFJ-XBINBBCQSA-N	382.321	-1.218	30	1	GAEF	
CN(C(=O)C[C@@H](N)CCCN1CCNC1=N)[C@H]1CN/C(=N/C(N)=O)N=C1O	66073831	PBQGKQNZFXGEFF-UWVGGRQHSA-N	381.441	-1.855	30	1	GAEF	
CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O	15894728	FTCBRKCNMSXWJP-XHNCKOQMSA-N	381.476	-1.084	30	1	GAEF	in-vitro
CSCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593585	ZQKUEDRZCDZXIY-GDVOLYKOSA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
CO[C@]12[C@@H]3[C@@H](CN1C1=C(C(=O)C(OCCO)=C(C)C1=O)[C@@H]2COC(N)=O)N3C	169311001	NAXADCSPQHIPOL-RRYULREMSA-N	393.396	-1.259	30	1	GAEF	
CC[C@H](C)C/N=C(\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238764238	KEOFZEINZJWJPM-VUASGFIHSA-N	389.448	-1.259	30	1	GAEF	
O=S(=O)(O)O[C@H]([C@H](O)C[S@+]1C[C@H](O)[C@H](O)[C@@H]1CO)[C@H](O)[C@@H](O)CO	2356447614	YCUKGYWMYZBCGT-AIVLHUKTSA-O	395.428	-5.036	30	1	GAEF	
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)C[C@@H](O)[C@]2(C)[C@@H]13	2356834880	KFIOGBMQKVALQG-KLVWDMGPSA-N	396.392	-1.588	30	1	GAEF	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(C#C[C@@H](C)O)nc32)[C@@H](O)[C@@H]1O	29462516	GPCASTDOVZHXHU-ACZFTEENSA-N	376.373	-2.104	30	1	GAEF	
O=S(=O)(O)ON=C(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356780847	GRAICMFMJYOUGA-OQEOFVATSA-N	395.411	-1.299	30	1	GAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OC[C@H](OC)[C@@H]21	2356407704	IFQDEJFBZLWXHW-SXRXZLNHSA-N	388.369	-1.967	30	1	GAEF	
OCC[C@@H](O)CCC=CC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416672	BQDYRVLUVYEYKM-HMGBVJPOSA-N	396.436	-1.554	30	1	GAEF	
OCC=CC#CC#CC=C[C@@H](CCCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356467478	SEILEXLUXQOARF-ROMHJBHXSA-N	396.436	-1.554	30	1	GAEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)c1ncc[nH]1	1857558148	ABABZXRMQLDWSA-RYUDHWBXSA-N	380.453	-1.416	30	1	GAEF	
N#C[C@H](CN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	22924488	BTGYSUHNSKOEKC-YWLSZCBSSA-N	379.366	-5.703	30	1	GAEF	in-man
CSCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052359	ZQKUEDRZCDZXIY-UYOCUZTCSA-N	393.461	-1.595	30	1	GAEF	in-man
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N/C1=C/c1ccc(Cl)cc1	5831964	FBQZTHBJNAZPRM-DWHAPPGMSA-N	398.803	-1.822	30	1	GAEF	
C[C@@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14507092	GUFJTWBPQBCRFN-ADGAEUOASA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
C/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28865840	SKYBLZMECJREBK-WOUKDFQISA-N	388.362	-1.735	30	1	GAEF	
C[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356329608	ILTFVMUFIPWFNK-MNHAOKLESA-N	391.420	-2.187	30	1	GAEF	
O=c1ccn([C@H]2O[C@@H](CO/N=C/c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	87613279	GUGKFUISVCSURC-RNIDTECXSA-N	395.324	-1.677	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)[C@H]4[C@@H](O)C(=O)O[C@@H](C[C@H]12)[C@]34C	2356470635	AFJYIZMCHVBLPP-INMKQWIISA-N	396.436	-1.229	30	1	GAEF	
Nc1nc(N/N=C/c2ccncc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405499	FPVAODOSBCIVHS-FLTBCMANSA-N	386.372	-1.139	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@H](O)CC)nc32)[C@H](O)[C@@H]1O	12405618	JADBOMWVXATOEQ-HOBWVFGPSA-N	390.400	-1.714	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	86049962	DZEALCQVCAOHSL-QTZVKNATSA-N	380.390	-2.766	30	1	GAEF	in-man
C=CCC[C@]1(O)[C@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@H](CO)[C@H](O)[C@H]2O)[C@@H]1O	254081950	ZTCFWFSSFJXJPS-QCSJCRBFSA-N	396.389	-4.059	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@@H](ON)C1	43122166	TYEVWDYPNMSFAG-HGVXZHBVSA-N	395.465	-1.137	30	1	GAEF	
CO[C@H]1CNCC[C@H]1NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	473220744	WZHUDOYTKACWPY-VLEAKVRGSA-N	378.407	-1.518	30	1	GAEF	
C[C@@H](CO)/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	56874522	WMJAKSMGNADDKY-QAMGXRGCSA-N	377.393	-2.719	30	1	GAEF	in-vitro
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]1C[C@H]1OC(=O)[C@H](O)[C@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@]13C	103885244	NWNMAVFXIRDAPM-VBWHVULISA-N	396.436	-1.086	30	1	GAEF	
CC(C)(O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356550383	DYAQCRHEYVANDL-JTBFQXKRSA-N	391.420	-2.187	30	1	GAEF	
CCOC(=O)CNC(=O)[C@H](CCC(=O)NO)NC(=O)CC[C@@H](N)C(=O)O	5579214	KYGNJBZEMHUOCT-BDAKNGLRSA-N	376.366	-2.372	30	1	GAEF	
C=C1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]2C[C@H]1O	31156421	AFFNBNJOIDYUQN-VNSKCNHMSA-N	388.369	-2.231	30	1	GAEF	
C[S@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1C=C[C@H](ON)C1	299845343	TYEVWDYPNMSFAG-KNYAYYNGSA-N	395.465	-1.137	30	1	GAEF	
C[C@@H]1O[C@]12C[C@](O)(CO)[C@](C)(O)C(=O)OCC1=CCN3CC[C@H](OC2=O)[C@@H]13	2356528935	NLZQFGYTTHZGCQ-SNBMRGIRSA-N	383.397	-1.509	30	1	GAEF	
C=C(C)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590721	DZEALCQVCAOHSL-JFGNHCCPSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
OC/C=C/C#CC#CC#C/C=C/[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33955430	OMZZZQVIHAHEOK-POBANCCBSA-N	378.377	-2.721	30	1	GAEF	biogenic,in-vitro
N#Cc1nc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2nc1C#N	587221057	PLPLGNZSBKLLRN-RQJHMYQMSA-N	386.328	-1.600	30	1	GAEF	
C[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356329610	ILTFVMUFIPWFNK-SZLKJPRVSA-N	391.420	-2.187	30	1	GAEF	
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356788146	WIGYSAIZPJAWDF-YXCNIWHNSA-N	377.393	-2.575	30	1	GAEF	
C[C@@H]1O[C@@H]1C(=O)[C@@]1(O)[C@@H](C)[C@@H](O)[C@@]23O[C@@]2([C@@H](O)c2c(O)cccc2C3=O)[C@@H]1O	14922436	ZGZVMKCZHDIFQA-QQMCCDHQSA-N	392.360	-1.411	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCO)C3=O)N1C[C@H]1N[C@H]12	101211771	RTPCZGOMFCSYRK-NSUDQUGWSA-N	378.385	-1.188	30	1	GAEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104365716	AASAENAURCLYSI-RCKRHAGXSA-N	378.377	-1.031	30	1	GAEF	in-man
CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356316407	GGHLCSITQGZBES-JTBFQXKRSA-N	391.420	-2.608	30	1	GAEF	
C[C@@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85911488	GUFJTWBPQBCRFN-VBNJGBSUSA-N	377.393	-2.577	30	1	GAEF	in-man
CC(C)C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	56874489	SKLKAEFXBVWMJP-IIPHORNXSA-N	375.421	-1.302	30	1	GAEF	in-vitro
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257542355	SKLKAEFXBVWMJP-CKFPPMDJSA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
O=S(=O)(O)O[C@@H]([C@@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@@H]1CO)[C@H](O)[C@H](O)CO	38192597	YCUKGYWMYZBCGT-OREOCGBMSA-O	395.428	-5.036	30	1	GAEF	
O=C(/C=C/c1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)ON1C(=O)CCC1=O	100056699	UCFQDCCIRGUDBE-HUHITTJASA-N	395.324	-2.202	30	1	GAEF	
CCOC(=O)CNC(=O)[C@@H](CCC(=O)NO)NC(=O)CC[C@H](N)C(=O)O	5579195	KYGNJBZEMHUOCT-DTWKUNHWSA-N	376.366	-2.372	30	1	GAEF	
CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O	49019770	AHFJGTXTMYINQC-IUCAKERBSA-N	378.524	-1.613	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	139161601	CSKKDSFETGLMSB-SOQIYLOESA-N	388.369	-1.777	30	1	GAEF	
CCC1(CC)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1	14277379	LZOOFFXKOFIYLH-REIXXSIJSA-N	389.404	-1.107	30	1	GAEF	
C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1	40465094	GEWWYJMLRKRMGL-HALKFHPTSA-N	391.365	-1.269	30	1	GAEF	
CN(C)C(=N)NCCC[C@H](N)CC(=O)N(C)[C@H]1CN/C(=N/C(N)=O)N=C1O	66098823	AKUYUNLZCBSGFU-UWVGGRQHSA-N	383.457	-1.609	30	1	GAEF	
C[C@@]1(COS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(N)=O)CCOC1=O	1857766592	ZJOCTBSNUZHXSJ-ZDMBXUJBSA-N	377.375	-1.114	30	1	GAEF	
CO[C@H]1O[C@H](COC2=CC(=O)c3c(O)ccc(O)c3C2=O)[C@@H](O)[C@H](O)[C@H]1O	169310500	CRCUZMYCSZHCEV-AUMBKBSLSA-N	382.321	-1.169	30	1	GAEF	
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)N/C1=C\c1ccc(Cl)cc1	195428480	FBQZTHBJNAZPRM-MAKJPIBXSA-N	398.803	-1.822	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C/CCCO)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	71789779	MFFDIDUWAXLTDS-QXQWKJPWSA-N	382.409	-1.599	30	1	GAEF	
C[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356788188	WMJAKSMGNADDKY-LGCXVIQUSA-N	377.393	-2.719	30	1	GAEF	
CC#CC#CC#CC=CCC[C@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356754390	AOCODXCKRGUPKF-HMGBVJPOSA-N	378.421	-1.080	30	1	GAEF	
C[S@@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](N)C1	13650935	SIOFTQGEZPWWSG-FLFKUDGOSA-N	379.466	-1.068	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C\CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238780978	MMMUDYVKKPDZHS-XFJOCHKLSA-N	396.436	-1.556	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCO)C3=O)N1C[C@H]1N[C@H]12	253702118	NGPDIDRCQBRWME-WJQNRWOOSA-N	393.396	-1.211	30	1	GAEF	
C=CCn1c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	40700799	JEOJPSUWQLWEMN-IWLOWOCXSA-N	385.402	-2.004	30	1	GAEF	
COCCNC(=O)CN1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1	49089961	RZLXJRRWWINDFZ-CQSZACIVSA-N	384.506	-1.186	30	1	GAEF	
CC1=C(O)C(=O)c2c(ccc(O[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3CO)c2O)C1=O	2356725129	JJNCQGHTDLOQMX-VRDLKDASSA-N	382.321	-1.013	30	1	GAEF	
CN1C=C(C(N)=O)[C@@H]2C[C@H](O)[C@H](C(=O)ONC(=O)CS(N)(=O)=O)[C@H]2C1	31459993	FIVJGKCWTLGNQR-VFYMIVFZSA-N	376.391	-3.223	30	1	GAEF	biogenic
OCC[C@H](O)CC/C=C\C#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	199491092	BQDYRVLUVYEYKM-AYHRYWMSSA-N	396.436	-1.554	30	1	GAEF	
CN(C(=O)C[C@@H](N)c1csc(CCN)n1)[C@H]1CN=C(/N=C(/N)O)NC1=O	26579838	BRPJJSBFIUYKTA-APPZFPTMSA-N	382.450	-1.780	30	1	GAEF	
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@@H](C)O1	104350591	QJYOBEMAMLWZTF-QFJYWLFISA-N	376.314	-1.952	30	1	GAEF	in-man
COc1ccc(/C=C2\N/C(=N\N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)NC2=O)cc1	299814700	SOIJVVDWZTZYGW-CEBWABQLSA-N	394.384	-2.467	30	1	GAEF	
CN(C(=O)C[C@@H](N)CC1CCN(C(=N)N)CC1)[C@@H]1CN/C(=N/C(N)=O)N=C1O	66098100	XROCDYHIPHPUQL-WDEREUQCSA-N	395.468	-1.479	30	1	GAEF	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)CC(C)(C)CC(=O)OC)[C@@H](O)[C@H]1O	12603449	GLCQILAMGOUCNK-HJSHSUPBSA-N	384.429	-1.289	30	1	GAEF	biogenic
CC[C@@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)C#N)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)O	2356432396	ZPCZUCCAEZBWFU-RHNVUOJKSA-N	391.417	-1.576	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257547852	SYVVJZLOTVDBCP-FSTDJNAUSA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
CSCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356414594	ZQKUEDRZCDZXIY-IOSJIYNYSA-N	393.461	-1.595	30	1	GAEF	
CC#CC#CC#C/C=C/C=C/[C@H](CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299835117	KLTXRQGABURCIX-UBRJWCRCSA-N	376.405	-1.304	30	1	GAEF	
C[C@H]1C(=O)C2=C(C(=O)C13OCCO3)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)[N@]3C	1857567885	AVVBHOBTHFCCFQ-LOHALNFNSA-N	379.369	-1.403	30	1	GAEF	
C=C1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)OC)[C@@H]2C[C@H]1O	2356432429	AFFNBNJOIDYUQN-ZAEBOKGDSA-N	388.369	-2.231	30	1	GAEF	
CS(=O)(=O)OC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2CN1	27524284	ZJUVDMCHJTWIHO-PWSUYJOCSA-N	395.393	-1.242	30	1	GAEF	
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	87613276	JZTAQMIVEUNARQ-VLKROZORSA-N	379.325	-1.382	30	1	GAEF	
N=C(N)NCCC[C@@H]1N[C@]2(CO[C@@H](n3ccc(=N)nc3O)[C@H](O)C2)OC1=NO	2356383326	JKRXVYVRIXZNTR-NQJNJHLISA-N	396.408	-1.916	30	1	GAEF	
CN1C=C(C(N)=O)[C@@H]2C[C@H](O)[C@@H](C(=O)ONC(=O)CS(N)(=O)=O)[C@H]2C1	2356704016	FIVJGKCWTLGNQR-UAPOJFLHSA-N	376.391	-3.223	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053553	UOPMCWHYLKOBAX-CLZWAGIQSA-N	398.408	-1.932	30	1	GAEF	endogenous,in-man
CN1[C@H]2CN3C4=C(C(=O)C(N)=C(Br)C4=O)[C@H](COC(N)=O)[C@@]3(O)[C@H]21	43328142	JQBBKLIRGMAIGD-SHCFZDRSSA-N	399.201	-1.631	30	1	GAEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2[C@]31C	138310472	IIIGLEGIVYUBSZ-DLQQLGBXSA-N	396.436	-1.086	30	1	GAEF	
O=C(NC[C@H]1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	96168593	JPWJYLGYCWSKJY-MXWKQRLJSA-N	378.407	-1.516	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13380440	SYVVJZLOTVDBCP-UILZONODSA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
CN(C(=O)C[C@@H](N)CCCNC1=NCCN1)[C@H]1CN=C(/N=C(/N)O)NC1=O	26494672	DHDYMSWROXDEPB-UWVGGRQHSA-N	381.441	-2.782	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCO)C3=O)N1C[C@@H]1N[C@H]12	169321172	PQNVDJLPWLFSPY-ORRLFDBISA-N	392.412	-1.638	30	1	GAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H](O)[C@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356451275	ZLRJFSGSNKPVIT-JBPFTQPHSA-N	378.330	-4.475	30	1	GAEF	
CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)C1=O)[C@@H]1[C@@](C)(CO)[C@]1(O)[C@H](O)[C@H]3C	238756247	LZQGEZTYQRNTCS-MZXDDUNYSA-N	380.437	-1.098	30	1	GAEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCO)C3=O)N1C[C@H]1N[C@H]12	101211774	RTPCZGOMFCSYRK-FPPXWLJMSA-N	378.385	-1.188	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356467346	NCTFEZKGEUHTLJ-VTUJQDFLSA-N	380.390	-2.768	30	1	GAEF	
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)S(=O)(=O)O	29556226	SLYPAEUXHCDCFQ-HOTUBEGUSA-N	399.491	-1.031	30	1	GAEF	
Nc1nc(N/N=C/c2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405497	YQWVYBPTXMCTKB-FLTBCMANSA-N	386.372	-1.139	30	1	GAEF	
C/C=C\C#CC#C[C@@H](O)[C@@H](/C=C\CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238781117	MMMUDYVKKPDZHS-PGNAEWJYSA-N	396.436	-1.556	30	1	GAEF	
CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356338306	SYVVJZLOTVDBCP-GSLIMFEQSA-N	375.421	-1.157	30	1	GAEF	
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	6763139	JVTMTFMMMHAPCR-YUTCNCBUSA-N	392.460	-1.316	30	1	GAEF	biogenic
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	14447939	QJYOBEMAMLWZTF-CVKXKDSOSA-N	376.314	-1.952	30	1	GAEF	endogenous,in-man
C=CCn1c(=S)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21	27106997	JEOJPSUWQLWEMN-RTRHYMQASA-N	385.402	-2.004	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCO	35942633	BGVGLUAZMDZKEB-ZASXJUAOSA-N	376.358	-2.072	30	1	GAEF	biogenic,in-vitro
C#C[C@H](CC(=O)O)NC(=O)Cn1c(=O)[nH]c2ccc(N3CCNCC3)cc2c1=O	13760125	KMIXYNFZMODDEG-GFCCVEGCSA-N	399.407	-1.308	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356621905	UOPMCWHYLKOBAX-BTGOLLCYSA-N	398.408	-1.932	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCC#N)C3=O)N1C[C@H]1N[C@H]12	100810611	STSKPKMNOSAXOU-GGOTUNQTSA-N	387.396	-1.107	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497248	NUKMOAMTVXXKKG-FPGTXWAGSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
CCOC(=O)CNC(=O)[C@@H](CCC(=O)NO)NC(=O)CC[C@@H](N)C(=O)O	5579208	KYGNJBZEMHUOCT-RKDXNWHRSA-N	376.366	-2.372	30	1	GAEF	
CCNS(=O)(=O)OC[C@@]12OC[C@H]3OS(=O)(=O)O[C@H]3[C@@H]1OC(C)(C)O2	14277368	UMMYSMBWELRGGD-REIXXSIJSA-N	389.404	-1.236	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14491430	DYAQCRHEYVANDL-JCDRWQQLSA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
C=C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34943565	MYHSVHWQEVDFQT-FCVLLYAZSA-N	389.404	-2.411	30	1	GAEF	in-man
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](S)C(=O)O)C(=O)NCCCCNC(=N)N	49067537	ZSZSUROZICPQPN-AXFHLTTASA-N	391.494	-1.359	30	1	GAEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCCCN)=C(C)C1=O)[C@@H]2COC(N)=O	169311287	HHSUTETVDLMSII-CHUQCCFNSA-N	391.428	-1.672	30	1	GAEF	
CC=CC#CC#CC[C@@H](O)[C@@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356601443	WAKRBLURQDBFHL-VMJIZDNZSA-N	396.436	-1.556	30	1	GAEF	
O=S(=O)(O)[N+]([O-])=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356740857	PKSQVDCQIJGAAU-YXCNIWHNSA-N	377.393	-2.996	30	1	GAEF	
COc1ccc(/C=C2\N/C(=N\N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195482805	SOIJVVDWZTZYGW-XIBFYIKUSA-N	394.384	-2.467	30	1	GAEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	257373667	AASAENAURCLYSI-UNBHPOBASA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
COCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@H]3N[C@H]3[C@]1(OC)[C@@H]2COC(N)=O	58563707	XLBXFSDBHOHDFF-KGRIVZMOSA-N	379.369	-1.337	30	1	GAEF	
C[C@H]1NCC(COP(=O)(O)O)=C(CN[C@H](/C=C/OCCN)C(=O)O)C1=O	2047172	YUVPJAIAVDYTLF-GXPIAMGISA-N	393.333	-1.515	30	1	GAEF	in-vitro
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	1857536643	CYBBORYBZUEFNP-GEVBVKENSA-N	382.431	-2.443	30	1	GAEF	
OCCCC[C@@H](O)CCC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416901	JGJMTHOEBJFJBX-ROMHJBHXSA-N	398.452	-1.330	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497251	NUKMOAMTVXXKKG-VJFAQINRSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
CO[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356575823	CQHVYUDLQLYNAI-DKCIEBLWSA-N	376.358	-2.936	30	1	GAEF	
O=CO[C@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356759583	CDKMMADNLGNFRK-WEMPENOZSA-N	390.341	-3.410	30	1	GAEF	
COS(=O)(=O)CC(=O)NC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	40368901	MOGVVRWPAQDGMF-WCABBAIRSA-N	377.375	-2.414	30	1	GAEF	
C=C[C@H](C#CC#CC=C[C@@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356606731	CDSGJPSZVQMWJQ-JAQAPOHYSA-N	396.392	-2.156	30	1	GAEF	
O=C1C[C@H](O)[C@@H](CC#CC#CC#CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356425725	KKIIZMKFDHXYQU-RCVRETJCSA-N	380.349	-3.120	30	1	GAEF	
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@H]14	2356561252	WDGYMAIGROVEFK-GKDWLFCPSA-N	394.420	-1.151	30	1	GAEF	
C[C@@H]1O[C@]12C[C@](O)(CO)[C@](C)(O)C(=O)OCC1=CCN3CC[C@@H](OC2=O)[C@H]13	2356528936	NLZQFGYTTHZGCQ-ZCUZDKNDSA-N	383.397	-1.509	30	1	GAEF	
C#CCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21	263620827	ODQWOSMBGNICLO-QYVSTXNMSA-N	385.273	-1.206	30	1	GAEF	in-vitro
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](C)O)nc32)[C@@H](O)[C@H]1O	36272906	GPCASTDOVZHXHU-NMHSTPECSA-N	376.373	-2.104	30	1	GAEF	
C=C1[C@@H]2[C@@H](O)C(=O)O[C@@H]3C[C@H]4C(C)=C[C@H](O)[C@@H](O)[C@]4(C)[C@@H]4[C@]23CO[C@@]4(O)[C@@H]1O	255274931	WDGYMAIGROVEFK-RLLLAKSDSA-N	394.420	-1.151	30	1	GAEF	
C[C@](O)(CO)[C@@H]1OC(=O)C=C2[C@@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@H]4O[C@H]4[C@]2(C)[C@@H]13	2356418508	LCHSSOYHOCFOEO-SFSXIJAUSA-N	394.376	-1.571	30	1	GAEF	
CC1=C(O)C(=O)c2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc(O)c2C1=O	2356687234	JFPQEUOLHOMSTA-XBINBBCQSA-N	382.321	-1.218	30	1	GAEF	
C=C[C@@H](O)C/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	59586491	MYHSVHWQEVDFQT-KKCZFBPJSA-N	389.404	-2.411	30	1	GAEF	biogenic,in-vitro
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCC#N)C3=O)N1C[C@H]1N[C@H]12	100810615	STSKPKMNOSAXOU-XIVHWCCNSA-N	387.396	-1.107	30	1	GAEF	
O=S(=O)(O)O/N=C(\CCCO)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	59207439	ILXHFGKQZNBINZ-JLEHPTMVSA-N	377.393	-2.370	30	1	GAEF	in-vitro
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)N/C1=C\c1ccc(Cl)cc1	195428486	FBQZTHBJNAZPRM-IZHVPSHQSA-N	398.803	-1.822	30	1	GAEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	255230003	LXECYNZTZUUAOY-VUMXZRRISA-N	382.409	-1.476	30	1	GAEF	
C[C@H]1C(=O)C2=C(C(=O)C13OCCO3)[C@H](COC(N)=O)[C@@]1(O)[C@@H]3[C@H](CN21)N3C	53128200	AVVBHOBTHFCCFQ-URWZRXNJSA-N	379.369	-1.817	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@@H]1N[C@H]12	169309723	YJHYHDSHHWKEIS-NPCUNSKQSA-N	379.369	-1.601	30	1	GAEF	
C=C[C@@H](C#CC#C/C=C/[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485453	CDSGJPSZVQMWJQ-ZUNSHVHLSA-N	396.392	-2.156	30	1	GAEF	in-man
N#Cc1nc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2nc1C#N	587223970	XRABRLKMFOGPQM-NKWVEPMBSA-N	386.328	-1.080	30	1	GAEF	
C[C@@H]1O[C@]12C[C@](O)(CO)[C@](C)(O)C(=O)OCC1=CCN3CC[C@H](OC2=O)[C@H]13	2356528933	NLZQFGYTTHZGCQ-GRSYWKDSSA-N	383.397	-1.509	30	1	GAEF	
C=C[C@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356621907	UOPMCWHYLKOBAX-JAQAPOHYSA-N	398.408	-1.932	30	1	GAEF	
CC1=C(O)C(=O)c2c(ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)C1=O	43206973	WVYJNTPDOVALFJ-ACMQDLBVSA-N	382.321	-1.218	30	1	GAEF	
C[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356788187	WMJAKSMGNADDKY-BQWZOORQSA-N	377.393	-2.719	30	1	GAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(/N=C/N(C)C)=C(C)C1=O)[C@@H]2COC(N)=O	169368745	WZMFNIVNLYRDDE-JHHSSOOESA-N	389.412	-1.020	30	1	GAEF	
NC(=O)CC[C@@H](/N=C(\N)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1)C(=O)O	38896675	QTKAARGJGBDBPM-QTZRXHFOSA-N	388.402	-2.279	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356508666	MTXHSRQBZHUBTP-RDVZOTNNSA-N	393.389	-3.040	30	1	GAEF	
O=S(=O)(O)O[C@H]([C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@H](O)CO	35087540	YCUKGYWMYZBCGT-CRLFUQOMSA-O	395.428	-5.036	30	1	GAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)O[C@@H](C#N)C[C@@H]21	2356755541	UMFYIDPNLLSHEM-YRYFPOBDSA-N	383.353	-1.699	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@H]3[C@@]14CO[C@@]3(C)[C@@H](O)[C@H](O)[C@@H]42	2356424121	KDVYRSSTPWSAJC-RFXXPZGFSA-N	394.420	-1.068	30	1	GAEF	
CC#CC#CC#CC=CC=C[C@@H](CCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356485541	KLTXRQGABURCIX-HMGBVJPOSA-N	376.405	-1.304	30	1	GAEF	
CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)[C@@]4(O)C(=O)O[C@@H]([C@@H](O)[C@H]12)[C@@]34C	2356640016	LXECYNZTZUUAOY-JAPRGFPDSA-N	382.409	-1.476	30	1	GAEF	
C[C@H]1O[C@H]2C3=C(C(=O)[C@@H]4O[C@@H]4[C@H]3O)[C@@H]1[C@H]1C3=C([C@@H]2O[C@@H]1C)[C@H](O)[C@H]1O[C@H]1C3=O	64622632	ISNQEMOAOOBDGE-ZMUZJQFCSA-N	388.372	-1.178	30	1	GAEF	in-vitro
CSCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238773046	ZQKUEDRZCDZXIY-FHSRDTJQSA-N	393.461	-1.595	30	1	GAEF	
N#Cc1nc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2nc1C#N	587220032	MIUXMCVTJVYBNY-RNFRBKRXSA-N	386.328	-1.600	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356508664	MTXHSRQBZHUBTP-PLEYAHMHSA-N	393.389	-3.040	30	1	GAEF	
CC(C)/N=C(/N)NCCC[C@H](N)CC(=O)N(C)[C@@H]1CN=C(/N=C(/N)O)NC1=O	27420356	VPWWHUSVOBYWMB-WDEREUQCSA-N	397.484	-2.018	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@H](OC)C[C@H]21	238776606	RAYZRCGMIDUTKS-IHSZSGBISA-N	388.369	-1.619	30	1	GAEF	
O=C1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CC#CC#CC#CCO)O1	2356398459	RZNTZCQCFPKGRI-GMKBBOLHSA-N	380.349	-3.120	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O)[C@@H](/C=C/CCCO)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	71789777	MFFDIDUWAXLTDS-RNHPFLRKSA-N	382.409	-1.599	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257411410	DYAQCRHEYVANDL-VBUXRCCJSA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
CC/N=C(/N)NCCC[C@H](N)CC(=O)N(C)[C@@H]1CN=C(/N=C(/N)O)NC1=O	27420364	SGNTUYRGAVOMSA-VHSXEESVSA-N	383.457	-2.406	30	1	GAEF	
CN(C(=O)C[C@@H](N)CS(=O)(=O)CCN)[C@H]1CN=C(/N=C(/N)O)NC1=O	26641876	SCYKSSJWRUVIEF-SFYZADRCSA-N	377.427	-3.737	30	1	GAEF	
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@@H]14	2356561255	WDGYMAIGROVEFK-YFFRBWQGSA-N	394.420	-1.151	30	1	GAEF	
CO[C@]1(O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@H]21	255246035	NKDJDZKKMILZTP-ZBNPHXDOSA-N	392.357	-3.616	30	1	GAEF	
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N/C1=C/c1ccc(Cl)cc1	195466385	FBQZTHBJNAZPRM-JUIUQNAXSA-N	398.803	-1.822	30	1	GAEF	
OC[C@H](O)C=CC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775558	NFAUVXUGYZILOQ-QKDSSNGWSA-N	380.393	-2.169	30	1	GAEF	
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@H](C)O1	85843872	QJYOBEMAMLWZTF-YGNYLACYSA-N	376.314	-1.952	30	1	GAEF	in-man
C[S@@+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](ON)C1	13741353	TYEVWDYPNMSFAG-BMIVKHPKSA-N	395.465	-1.137	30	1	GAEF	
O=c1ccn([C@H]2O[C@H](CO/N=C/c3ccc(O)c(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	169693586	QWVXLUWDQKJYFE-PFPXQSMUSA-N	395.324	-1.677	30	1	GAEF	
COc1cc(/C=N/NC(N)=S)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2178320255	TXBQEWQUFBKVDV-IKAFSVEPSA-N	387.414	-1.959	30	1	GAEF	
C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	255988984	MYHSVHWQEVDFQT-SZLKJPRVSA-N	389.404	-2.411	30	1	GAEF	
C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257429444	GUFJTWBPQBCRFN-XYSXVSFSSA-N	377.393	-2.577	30	1	GAEF	endogenous,in-man
CC(C)(C)OC(=O)N[C@@H](CCCN/C(N)=N\[N+](=O)[O-])C(=O)NCC(N)=O	28104686	HHZPBQAYBUGMJW-QMMMGPOBSA-N	375.386	-1.643	30	1	GAEF	
C=C[C@H](O)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356770203	ZUGKWBWKYZEQQS-XTBOPFDJSA-N	375.377	-2.801	30	1	GAEF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CI	28653502	VYTNCNUXXROEBU-DJLDLDEBSA-N	378.122	-1.079	30	1	GAEF	
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3[C@@H]([N@@]3C)[C@]1(OC)[C@@H]2COC(=N)O	1857578566	VRWVPYMWESCFEZ-GZYSWKHWSA-N	378.385	-1.268	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13110605	YWLHMGHAJLADMO-PQQCSVPNSA-N	396.425	-2.321	30	1	GAEF	
CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](S)C(=O)O)C(=O)NCCCCNC(=N)N	95596366	ZSZSUROZICPQPN-GMTAPVOTSA-N	391.494	-1.359	30	1	GAEF	
C#CCNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@H]3[C@@H](CN21)N3C	138389883	XKGGUIJGEOKAPP-MHBRSWMOSA-N	386.408	-1.045	30	1	GAEF	
C=C1[C@@H](O)C[C@@H]2C([C@H](O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356619114	TXZBXNYXMDKPRV-FYAHFKJJSA-N	390.385	-2.439	30	1	GAEF	
C=C[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	48998783	SDTSYSCSVROVIV-PMEHFWSRSA-N	398.372	-3.125	30	1	GAEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800100	AASAENAURCLYSI-GXYLXXJHSA-N	378.377	-1.031	30	1	GAEF	in-man
C[S@@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](ON)C1	40373731	TYEVWDYPNMSFAG-ZPCOTQMNSA-N	395.465	-1.137	30	1	GAEF	
C[S@@+](CC[C@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42988944	VTINVDQCIZKINY-DUJCAEFLSA-N	380.454	-1.483	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497250	NUKMOAMTVXXKKG-UGIDLICMSA-N	393.389	-3.042	30	1	GAEF	endogenous,in-man
OCC=CC#CC#CC#CC#C[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356516391	WIAJGNXLLROFOG-ZBLLQYKHSA-N	376.361	-3.274	30	1	GAEF	
NCCCNCCCCNC(=O)[C@H](N)C(=O)NCCCCCCN=C(N)N	26742484	ORSHFHFJJMJYGF-CQSZACIVSA-N	386.545	-1.902	30	1	GAEF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@]3(C)O[C@H]3[C@H](O)[C@@]12O	2356600267	GFOCHRNCKLZJFH-YOEVMHPKSA-N	376.358	-3.058	30	1	GAEF	
C#CCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	28655050	JCTBKZFTOOOCMB-HOHGDPOMSA-N	388.421	-4.935	30	1	GAEF	
COC(=O)N1[C@H]2CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@@H]21	103108586	WSQXBJZUFJJASY-NNOSBJOQSA-N	392.368	-1.172	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@H](OC)C[C@@H]21	238731631	RAYZRCGMIDUTKS-QRPXLWESSA-N	388.369	-1.619	30	1	GAEF	
CC(C)(C#N)[C@H]1O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356759746	TXWILBYJLLXSRK-UYXRBPRXSA-N	393.389	-3.797	30	1	GAEF	
C[S@@+](CC[C@@H](N)C(N)=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42965495	CLVGVJYNWLNSHV-AOWKRBLGSA-O	398.469	-2.522	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCO)C3=O)N1C[C@@H]1N[C@H]12	253665611	PQNVDJLPWLFSPY-PIHOGDGFSA-N	392.412	-1.638	30	1	GAEF	
CC(C)(C)OC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-]	13809549	ZFCCYFHTOLVOMP-UWVGGRQHSA-N	375.430	-1.635	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14491424	DYAQCRHEYVANDL-MZUQNPGASA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
CSCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356414597	ZQKUEDRZCDZXIY-YXCNIWHNSA-N	393.461	-1.595	30	1	GAEF	
C=C1C[C@H](O)[C@@H]2[C@H](CN[C@H](CC(N)=O)C(=O)O)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356400395	YEGRITYHHMCDPK-OBLZCIEQSA-N	394.424	-1.064	30	1	GAEF	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(N)=O	48998713	RBVBDWKWZZJKAS-STQMWFEESA-N	394.501	-1.123	30	1	GAEF	
C=C[C@@H]1[C@@H]2C[C@H](C#N)OC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356755538	UMFYIDPNLLSHEM-CQKIJQGQSA-N	383.353	-1.699	30	1	GAEF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCS)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	535386045	KGBOVXGBAHYSDK-FMIKEGKCSA-N	386.419	-3.416	30	1	GAEF	in-vitro
C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	255988983	MYHSVHWQEVDFQT-QSJAUQRVSA-N	389.404	-2.411	30	1	GAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	1857536645	CYBBORYBZUEFNP-YYDKPPGPSA-N	382.431	-2.443	30	1	GAEF	
C=C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14444725	MYHSVHWQEVDFQT-PQCZVULDSA-N	389.404	-2.411	30	1	GAEF	endogenous,in-man
N[C@H](CS)C(=O)N[C@@H]1[C@H](O[C@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356536386	UHNHELGKNQMNGF-XHUULMJZSA-N	398.390	-3.888	30	1	GAEF	
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	87613280	GUGKFUISVCSURC-KWGRCJOQSA-N	395.324	-1.677	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN)C3=O)N1C[C@H]1N[C@@H]12	100800901	HHSUTETVDLMSII-KWPVARAFSA-N	391.428	-1.672	30	1	GAEF	
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](S)C(=O)O)C(=O)NCCCCNC(=N)N	299811489	ZSZSUROZICPQPN-HBNTYKKESA-N	391.494	-1.359	30	1	GAEF	
C=C[C@@H](C#CC#CCC=CCC(=O)OC)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356415476	MBJLYSAPIVPYNP-SFGZTYNLSA-N	380.393	-1.126	30	1	GAEF	
O=S(=O)(O)O[C@H]([C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@@H](O)CO	34635729	YCUKGYWMYZBCGT-MJYKKNOESA-O	395.428	-5.036	30	1	GAEF	
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=C[C@H](O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@@H]14	2356561253	WDGYMAIGROVEFK-LPSSAWIGSA-N	394.420	-1.151	30	1	GAEF	
N#Cc1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	95635583	AHGYTEXIRSSWAX-FCKMSMMTSA-N	387.245	-2.093	30	1	GAEF	in-vitro
O=S(=O)(O)O/N=C(/CCCO)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238761426	WIGYSAIZPJAWDF-LCNHQOAISA-N	377.393	-2.575	30	1	GAEF	
OC[C@@H](O)C=CC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775560	NFAUVXUGYZILOQ-WXJALIKYSA-N	380.393	-2.169	30	1	GAEF	
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CNC(=O)CS)[C@@H](O)[C@H](O)[C@H]1N	28655061	AQRZBJHQGYWAFP-JISKZQGPSA-N	396.466	-5.028	30	1	GAEF	
O=S(=O)(O)O[C@@H]([C@@H](O)C[S@@+]1C[C@H](O)[C@H](O)[C@@H]1CO)[C@H](O)[C@H](O)CO	38192596	YCUKGYWMYZBCGT-KCDBKHJKSA-O	395.428	-5.036	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257547851	SYVVJZLOTVDBCP-FPZWIRDLSA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
C[C@H](CC=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1772574145	KEQTTYRWDJQWAB-UTLUCORTSA-N	377.419	-1.425	30	1	GAEF	
C=C[C@H](O)C/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34943567	MYHSVHWQEVDFQT-ZBRXCQQYSA-N	389.404	-2.411	30	1	GAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NCCCN)=C(C)C1=O)[C@@H]2COC(N)=O	169311284	HHSUTETVDLMSII-SOEFQARXSA-N	391.428	-1.672	30	1	GAEF	
NCC#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857569692	KRIYPSTUCUSLGI-QYVSTXNMSA-N	399.389	-3.442	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593070	SKLKAEFXBVWMJP-UILZONODSA-N	375.421	-1.302	30	1	GAEF	endogenous,in-man
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3ccc(O)c(O)c3)[C@H](O)[C@@H]2O)c(=O)[nH]1	87613274	JZTAQMIVEUNARQ-IFVNRZJWSA-N	379.325	-1.382	30	1	GAEF	
C=C1[C@@H](O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	35455101	AFFNBNJOIDYUQN-AWIABQCKSA-N	388.369	-2.231	30	1	GAEF	
C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)O[C@@H](OC)C[C@H]21	238732595	RAYZRCGMIDUTKS-XNUBZJDXSA-N	388.369	-1.619	30	1	GAEF	
N#C[C@H](CN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	257390065	BTGYSUHNSKOEKC-JWEUFOPOSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
COCC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C(=O)[C@H]1O[C@]12C	2356637483	UHNCQQOEDQQSAD-PUBBEUFPSA-N	388.369	-2.338	30	1	GAEF	
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2[C@]13C	103885229	NWNMAVFXIRDAPM-GDFADXHNSA-N	396.436	-1.086	30	1	GAEF	
CC1=C(O[C@H]2O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	2356462402	QJYOBEMAMLWZTF-QRDDGOJHSA-N	376.314	-1.952	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34943360	DYAQCRHEYVANDL-GZWUBOBFSA-N	391.420	-2.187	30	1	GAEF	in-man
CSCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257793729	ZQKUEDRZCDZXIY-SQUUECJSSA-N	393.461	-1.595	30	1	GAEF	endogenous,in-man
C#C[C@]1(CO)O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O	5828063	MTEFHMSUCAQLCL-VAOFZXAKSA-N	378.122	-1.215	30	1	GAEF	
CC1=C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H](C)O1	238763711	QJYOBEMAMLWZTF-JNOHPBAZSA-N	376.314	-1.952	30	1	GAEF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#CCCO	28770779	QNDKCBHETKHMDS-AXFHLTTASA-N	376.258	-1.972	30	1	GAEF	
COCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3[C@@H](N3C)[C@]1(OC)[C@@H]2COC(N)=O	101459090	VRWVPYMWESCFEZ-BEROEZBWSA-N	378.385	-1.683	30	1	GAEF	
N[C@@H](CO)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)CO	101812343	QCCCATQFGVMZKP-MFDAYCCISA-N	382.460	-2.156	30	1	GAEF	
COC(=O)/C=C/C(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(C(=O)OC)CC[C@@]1(C(=O)OC)N2	195474210	HGQDKBWAZANSIK-XJMLUEKISA-N	383.353	-1.089	30	1	GAEF	
C[S@+](C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](N)C1	49115095	SIOFTQGEZPWWSG-UWGXTIFWSA-N	379.466	-1.068	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN)C3=O)N1C[C@H]1N[C@H]12	100812485	QOYHXVIPLLPQJU-GBGADUSRSA-N	377.401	-1.221	30	1	GAEF	
CC(C)/N=C(/N)NCCC[C@H](N)CC(=O)N(C)[C@H]1CN=C(/N=C(/N)O)NC1=O	27420360	VPWWHUSVOBYWMB-QWRGUYRKSA-N	397.484	-2.018	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](N)C1	40723702	SIOFTQGEZPWWSG-GHOSSLFRSA-N	379.466	-1.068	30	1	GAEF	
CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@H]4C#N)C3=O)N1C[C@H]1N[C@H]12	253700330	VUQIHZKGZZSFDF-FVVKLLHVSA-N	385.380	-1.402	30	1	GAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356753896	NUKMOAMTVXXKKG-ZTHVAXEJSA-N	393.389	-3.042	30	1	GAEF	
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14491426	DYAQCRHEYVANDL-IAKJJCSGSA-N	391.420	-2.187	30	1	GAEF	endogenous,in-man
OCC=CC#CC#CC#CC#C[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356516388	WIAJGNXLLROFOG-QKDSSNGWSA-N	376.361	-3.274	30	1	GAEF	
C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1CCO	2356643690	BGVGLUAZMDZKEB-VKZPQBNSSA-N	376.358	-2.072	30	1	GAEF	
O=CO[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12	2356759581	CDKMMADNLGNFRK-QTOUSRBFSA-N	390.341	-3.410	30	1	GAEF	
CO[C@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@@H]12	254169510	YIFIDWHAVPVPSD-VTMVJVHKSA-N	378.385	-2.028	30	1	GAEF	
CC#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857542891	ONHKSEPHDMQFQH-QYVSTXNMSA-N	384.374	-2.381	30	1	GAEF	
CC(C)(C#N)[C@H]1O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356759747	TXWILBYJLLXSRK-VMEYTYSTSA-N	393.389	-3.797	30	1	GAEF	
CO[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12	70454290	CQHVYUDLQLYNAI-YZMXMLELSA-N	376.358	-2.936	30	1	GAEF	biogenic,in-vitro
C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	253635820	CYBBORYBZUEFNP-VOAFIZDZSA-N	382.431	-2.443	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13110606	YWLHMGHAJLADMO-FMOHEPMMSA-N	396.425	-2.321	30	1	GAEF	
CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257547853	SYVVJZLOTVDBCP-HYCSBFIESA-N	375.421	-1.157	30	1	GAEF	endogenous,in-man
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@]1(O)[C@@H](O)[C@H]1O[C@@]21C	2356600265	GFOCHRNCKLZJFH-OSFGFVHFSA-N	376.358	-3.058	30	1	GAEF	
C=C[C@H](C#CC#C/C=C/[C@H](O)CC(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15053545	CDSGJPSZVQMWJQ-QWIFEVBGSA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30160112	DYAQCRHEYVANDL-PGFQGKCASA-N	391.420	-2.187	30	1	GAEF	in-vitro
CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN)C3=O)N1C[C@H]1N[C@H]12	100812487	QOYHXVIPLLPQJU-TZYHRVMNSA-N	377.401	-1.221	30	1	GAEF	
CC=CC#CC#C[C@@H](O)[C@@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356500841	DENOGTWTGDLIBH-NMTFTXLRSA-N	382.409	-1.946	30	1	GAEF	
C=C(C)[C@H](C#N)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356557763	BHUCUDQLYLLDIA-DWTZUWIISA-N	391.373	-3.266	30	1	GAEF	
O=S(=O)(O)[N+]([O-])=C(CCCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356621506	DKHQJTLGPIFDSR-GSLIMFEQSA-N	391.420	-2.606	30	1	GAEF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#CCCO	28770780	QNDKCBHETKHMDS-HBNTYKKESA-N	376.258	-1.972	30	1	GAEF	
CC[C@@H](CO)/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238767314	MHOJGJYNQDZGAQ-MRSBNKRVSA-N	391.420	-2.329	30	1	GAEF	
C=C[C@H](C#CC#C/C=C/[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257393870	CDSGJPSZVQMWJQ-INPKKIMPSA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
N=C(N)NCCC[C@H]1N[C@]2(O)CO[C@@H](n3ccc(N)nc3=O)[C@@H](C2)O/C1=N/O	238742287	ALPHITMCKFMALM-UJVQIMCQSA-N	396.408	-2.159	30	1	GAEF	
CC1=C(O)C(=O)c2c(ccc(O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3CO)c2O)C1=O	2356725127	JJNCQGHTDLOQMX-GPIHHENTSA-N	382.321	-1.013	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@@H]1[C@@H]2N1C	100800454	NAXADCSPQHIPOL-DAYRWGEDSA-N	393.396	-1.259	30	1	GAEF	
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3ccc(O)c(O)c3O)[C@H](O)[C@@H]2O)c(=O)[nH]1	87613270	QWVXLUWDQKJYFE-BYHLFWNQSA-N	395.324	-1.677	30	1	GAEF	
CCCOCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	100803961	ZJRIEDFPNWVAAO-QJIICXBUSA-N	392.412	-1.245	30	1	GAEF	
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2[C@H]1CO1	2356695075	SASRTFVIQCGADD-LFMUIDOYSA-N	390.341	-3.264	30	1	GAEF	
CC(=O)Nc1nc(C)c(S(=O)(=O)/N=C(\O)N[C@H]2NC(=O)NC2=O)s1	6017985	RANVZQMBNCSASQ-RXMQYKEDSA-N	376.376	-1.232	30	1	GAEF	
O=C1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](CC#CC#CC#CCO)O1	2356398462	RZNTZCQCFPKGRI-SDDKCIJXSA-N	380.349	-3.120	30	1	GAEF	
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356788044	WIGYSAIZPJAWDF-IOSJIYNYSA-N	377.393	-2.575	30	1	GAEF	
Cc1ccc(-c2[nH]c(=O)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=O)c2C#N)cc1	5504060	WGWFZQMAQHHFSO-XCALXHAASA-N	389.364	-1.644	30	1	GAEF	
C=CCC[C@]1(O)[C@H](O)[C@@H](O[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O	31870631	ZTCFWFSSFJXJPS-IKVSZUTRSA-N	396.389	-4.059	30	1	GAEF	
O=S(=O)(O)ON=C(CCCO)S[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	2356308609	ILXHFGKQZNBINZ-OEYYVHFRSA-N	377.393	-2.370	30	1	GAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@H](C#N)C[C@H]21	238750386	UMFYIDPNLLSHEM-VTBIWQOMSA-N	383.353	-1.699	30	1	GAEF	
C=C[C@@H](C#CC#CCC[C@@H](O)CC(=O)OC)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356621908	UOPMCWHYLKOBAX-OBQBCKFOSA-N	398.408	-1.932	30	1	GAEF	
Nc1nc(N2CCOCC2)c2ncn(CC(=O)NCCCC(=O)NO)c2n1	221275146	PKLRTDRDLCAJNI-UHFFFAOYSA-N	378.393	-1.353	30	1	GAEF	
OCCCC[C@H](O)CCC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416898	JGJMTHOEBJFJBX-BOQPXBONSA-N	398.452	-1.330	30	1	GAEF	
N#C[C@@H](CN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	23359530	BTGYSUHNSKOEKC-YSPGFPMRSA-N	379.366	-5.703	30	1	GAEF	endogenous,in-man
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356467343	NCTFEZKGEUHTLJ-DPLLJSFWSA-N	380.390	-2.768	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCO)C3=O)N1C[C@H]1N[C@@H]12	101236738	NGPDIDRCQBRWME-KWPVARAFSA-N	393.396	-1.211	30	1	GAEF	
CC(=O)N[C@@H](C=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO	238745509	QCQYVCMYGCHVMR-OSXJAMANSA-N	383.350	-5.411	30	1	GAEF	
COCC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]1C(=O)[C@@H]1O[C@]21C	238768233	UHNCQQOEDQQSAD-DAQITZRRSA-N	388.369	-2.338	30	1	GAEF	
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3ccc(O)c(O)c3O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	87613272	QWVXLUWDQKJYFE-YJTVLMHJSA-N	395.324	-1.677	30	1	GAEF	
OCC=CC#CC#CC=C[C@H](CCCCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356467475	SEILEXLUXQOARF-BOQPXBONSA-N	396.436	-1.554	30	1	GAEF	
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N/C1=C\c1ccc(Cl)cc1	195428492	FBQZTHBJNAZPRM-GMTCEVLTSA-N	398.803	-1.822	30	1	GAEF	
OCC[C@H](O)CCC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416673	BQDYRVLUVYEYKM-NADOGSGZSA-N	396.436	-1.554	30	1	GAEF	
C[S@+](CC[C@@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42988950	VTINVDQCIZKINY-WYJAQVGPSA-N	380.454	-1.483	30	1	GAEF	
C=C1[C@@H]2[C@@H](C[C@H]1O)C(=C)C[C@H](O)[C@@H]1[C@H](CN[C@H](CC(N)=O)C(=O)O)C(=O)O[C@H]21	2356400396	YEGRITYHHMCDPK-OMPMFYEKSA-N	394.424	-1.064	30	1	GAEF	
CO[C@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@H]12	254169506	YIFIDWHAVPVPSD-LMOSPZQQSA-N	378.385	-2.028	30	1	GAEF	
OCC=CC#CC#CC=C[C@@H](CCCCO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356467476	SEILEXLUXQOARF-HMGBVJPOSA-N	396.436	-1.554	30	1	GAEF	
N[C@H](CS)C(=O)N[C@@H]1[C@H](O[C@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@H](O)[C@H]1O	2356536384	UHNHELGKNQMNGF-UJLFBTASSA-N	398.390	-3.888	30	1	GAEF	
C=C[C@@H](C#CC#C/C=C/[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485452	CDSGJPSZVQMWJQ-CBLMPFCTSA-N	396.392	-2.156	30	1	GAEF	in-man
C=C[C@H](C#CC#CC/C=C\CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85845673	MBJLYSAPIVPYNP-JVTUPUJYSA-N	380.393	-1.126	30	1	GAEF	in-man
C=C(C)CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257411855	DZEALCQVCAOHSL-YDPXYEAQSA-N	380.390	-2.766	30	1	GAEF	endogenous,in-man
CC[C@H](CO)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356588917	MHOJGJYNQDZGAQ-GLIXCWQDSA-N	391.420	-2.329	30	1	GAEF	
C=C(CCO)C(=O)OC[C@H]1O[C@@H](OC(=O)C(=C)CCO)[C@H](O)[C@@H](O)[C@@H]1O	238752726	UBSJVYXTGNLZHC-VBTGVMJWSA-N	376.358	-2.242	30	1	GAEF	
C[C@@]12O[C@@H]1[C@@H]1OC[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@@H](O)[C@H]2[C@@H]31	255271113	UCKVOYDKXYNCPP-QSZOWMLLSA-N	376.358	-3.104	30	1	GAEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257373664	AASAENAURCLYSI-QHNLAXEPSA-N	378.377	-1.031	30	1	GAEF	endogenous,in-man
COc1ccc(/C=C2/N/C(=N\N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC2=O)cc1	195482854	SOIJVVDWZTZYGW-CNFQBTJZSA-N	394.384	-2.467	30	1	GAEF	
C=C[C@@H](C#CC#C/C=C/[C@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257393869	CDSGJPSZVQMWJQ-CLHSRYCVSA-N	396.392	-2.156	30	1	GAEF	endogenous,in-man
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)O[C@H](C#N)C[C@@H]21	2356755539	UMFYIDPNLLSHEM-IWMVOXTCSA-N	383.353	-1.699	30	1	GAEF	
C=C[C@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85878363	MYHSVHWQEVDFQT-CDYVKOKRSA-N	389.404	-2.411	30	1	GAEF	in-man
NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)O	31416739	CDANUSUTFSNLOG-IHRRRGAJSA-N	391.428	-1.264	30	1	GAEF	biogenic
O=C1N/C(=N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)N/C1=C/c1ccc(Cl)cc1	195466380	FBQZTHBJNAZPRM-JYNAOLBKSA-N	398.803	-1.822	30	1	GAEF	
CC=CC#CC#C[C@@H](O)[C@H](C=CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356500839	DENOGTWTGDLIBH-LUMDGCDRSA-N	382.409	-1.946	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356405660	ZWNBIKICXYSVLE-RDHKHNITSA-N	380.390	-2.768	30	1	GAEF	
COC1=C(NCCS(=O)(=O)O)C[C@](O)(CO)CC1=N[C@@H](CO)C(=O)O	2356786361	AOCALUVPWCCAHK-GXFFZTMASA-N	382.391	-2.275	30	1	GAEF	
C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC=O	34034965	CSKKDSFETGLMSB-GLJWEBLPSA-N	388.369	-1.777	30	1	GAEF	biogenic,in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N=CN(C)C)C3=O)N1C[C@@H]1N[C@@H]12	256333022	WZMFNIVNLYRDDE-QJIICXBUSA-N	389.412	-1.020	30	1	GAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@H](COC(=O)C(=C)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	2356574695	IZSSLGQVLPHINU-TXACCCEWSA-N	392.357	-3.272	30	1	GAEF	
Cc1ccc(-c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=O)c2C#N)cc1	31871826	WGWFZQMAQHHFSO-NOSJPKONSA-N	389.364	-1.644	30	1	GAEF	
CC(=O)Nc1nc(C)c(S(=O)(=O)/N=C(\O)N[C@@H]2NC(=O)NC2=O)s1	31905110	RANVZQMBNCSASQ-YFKPBYRVSA-N	376.376	-1.232	30	1	GAEF	
C=C(C)CCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356846731	OQGARELXIIUCLH-IDQRJJEOSA-N	394.417	-2.379	30	1	GAEF	
C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1S[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	253635818	CYBBORYBZUEFNP-PHXWRMDHSA-N	382.431	-2.443	30	1	GAEF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1C#CCCO	36175584	QNDKCBHETKHMDS-VWYCJHECSA-N	376.258	-1.972	30	1	GAEF	
COCC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C(=O)[C@H]1O[C@@]12C	2356637484	UHNCQQOEDQQSAD-ZKLYGPCZSA-N	388.369	-2.338	30	1	GAEF	
C=C(C)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238758608	DZEALCQVCAOHSL-NOJQTOCASA-N	380.390	-2.766	30	1	GAEF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCO)=C(C)C1=O)[C@@H]2COC(N)=O	169309725	YJHYHDSHHWKEIS-ICJTWMNOSA-N	379.369	-1.601	30	1	GAEF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@]3(C)O[C@H]3[C@@H](O)[C@@]12O	2356600264	GFOCHRNCKLZJFH-DJLSURJJSA-N	376.358	-3.058	30	1	GAEF	
Cc1cccc2c1/C(=N/NC(N)=S)C(=O)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	263591945	YWLHMGHAJLADMO-KVJPCZCCSA-N	396.425	-2.321	30	3	GAEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@]4(C)OC[C@@]31[C@@H]2[C@@H](O)[C@@H]4O	42890050	KDVYRSSTPWSAJC-GGUABDNCSA-N	394.420	-1.068	30	1	GAEF	biogenic,in-vitro
C=C(C)CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	86049966	DZEALCQVCAOHSL-OGTMDDDASA-N	380.390	-2.766	30	1	GAEF	in-man
CS(=O)(=O)O[C@H]1[C@@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H](CO)[C@H]1O	4896440	FDTCNNHAFXRTPU-WDHZHIADSA-N	379.782	-1.343	30	3	GAEF	in-vitro
COS(=O)(=O)CC(=O)NC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26004366	MOGVVRWPAQDGMF-QXEWZRGKSA-N	377.375	-2.414	30	1	GAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356451274	ZLRJFSGSNKPVIT-FNWOTEEBSA-N	378.330	-4.475	30	1	GAEF	
C[S@+](CC[C@H](N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	42988946	VTINVDQCIZKINY-MYHZRUNMSA-N	380.454	-1.483	30	1	GAEF	
CC[C@H](CO)N=C(OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356552118	DIJOEKQXQCQYHA-MHCVYJKHSA-N	391.420	-2.534	30	1	GAEF	
C=C1C[C@@H](O)[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356669059	LSKCMNWGAHRXNA-ALVXWSCPSA-N	388.369	-2.231	30	1	GAEF	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1	14825940	NCAJCOLJIMLEOV-ATGSNQNLSA-N	398.393	-1.130	30	1	GAEF	biogenic
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	36351268	CYBBORYBZUEFNP-UGYHJQEQSA-N	382.431	-2.443	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052030	SKLKAEFXBVWMJP-XNUBBQBOSA-N	375.421	-1.302	30	1	GAEF	in-man
Nc1nc(N/N=C/c2cccnc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	12405498	ANEJSULZGJKLOJ-FLTBCMANSA-N	386.372	-1.139	30	1	GAEF	
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O	6763142	JVTMTFMMMHAPCR-IACUBPJLSA-N	392.460	-1.316	30	1	GAEF	biogenic
O=S(=O)(O)O/N=C(\CCCCO)S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	69482373	QHIATSAYASRLEY-QTUAGCITSA-N	391.420	-2.185	30	1	GAEF	biogenic,in-vitro
C=C[C@H](C#CC#C/C=C/[C@@H](O)CC(=O)OC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13485450	CDSGJPSZVQMWJQ-ZFHFTBOWSA-N	396.392	-2.156	30	1	GAEF	in-man
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](S)C(=O)O)C(=O)NCCCCN=C(N)N	13516168	ZSZSUROZICPQPN-DCAQKATOSA-N	391.494	-1.569	30	1	GAEF	
C[S@@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](N)C1	169295136	SIOFTQGEZPWWSG-BGPQISLSSA-N	379.466	-1.068	30	1	GAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(/N=C/N(C)C)C3=O)N1C[C@H]1N[C@H]12	253700494	WZMFNIVNLYRDDE-NSNLWQQJSA-N	389.412	-1.020	30	1	GAEF	
CC(C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38792119	SKLKAEFXBVWMJP-BZVDQRPCSA-N	375.421	-1.302	30	1	GAEF	in-vitro
COC(=O)/C=C/C(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(C(=O)OC)CC[C@@]1(C(=O)OC)N2	105480442	HGQDKBWAZANSIK-BCRDHJQESA-N	383.353	-1.089	30	1	GAEF	
C=C(C)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238786311	ZWNBIKICXYSVLE-MUVGVTRASA-N	380.390	-2.768	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCO)nc32)[C@H](O)[C@@H]1O	12405613	BTBKFFITGCENPJ-PFHKOEEOSA-N	390.400	-1.712	30	1	GAEF	
C/C=C/C#CC#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCO	36378714	JFVQQQJGXXROPE-SAIGWJAVSA-N	396.436	-1.556	30	1	GAEF	
O=c1ccn([C@@H]2O[C@@H](CO/N=C/c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1	87613278	GUGKFUISVCSURC-IMCSONLFSA-N	395.324	-1.677	30	1	GAEF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)cc1C#CCCO	28770776	QNDKCBHETKHMDS-MXWKQRLJSA-N	376.258	-1.972	30	1	GAEF	
CC[C@H](CO)/N=C(/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238778723	DIJOEKQXQCQYHA-WNKXHGGRSA-N	391.420	-2.534	30	1	GAEF	
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O	40421090	UFHUPOVIAGFBNJ-DCAQKATOSA-N	388.446	-1.753	30	1	GAEF	
C[S@+](C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C=C[C@H](ON)C1	195239281	TYEVWDYPNMSFAG-KSRPXWGJSA-N	395.465	-1.137	30	1	GAEF	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	238773405	JVRZYFGBUOAMSS-STWYGHTFSA-N	386.306	-6.101	30	1	GAEF	
C=C(CCO)C(=O)O[C@H]1O[C@H](COC(=O)C(=C)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	2356574693	IZSSLGQVLPHINU-QGNQVJGYSA-N	392.357	-3.272	30	1	GAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](O)CC)nc32)[C@H](O)[C@@H]1O	12405617	JADBOMWVXATOEQ-CYVYDVOLSA-N	390.400	-1.714	30	1	GAEF	
C=C[C@@H](O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85878369	MYHSVHWQEVDFQT-UAMUOLAVSA-N	389.404	-2.411	30	1	GAEF	in-man
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N=CN(C)C)C3=O)N1C[C@@H]1N[C@H]12	256333016	WZMFNIVNLYRDDE-PIHOGDGFSA-N	389.412	-1.020	30	1	GAEF	
CC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@@H](O)[C@H]1O	2356614467	WGFRERGCCNWVHK-OJMFKOBASA-N	383.350	-5.411	30	1	GAEF	
OC[C@@H](O)C=CC=CC#CC#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775559	NFAUVXUGYZILOQ-UDFCFZJOSA-N	380.393	-2.169	30	1	GAEF	
CC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@H]2O[C@]12C	2356872024	YOABPMGORUVVES-MTQWCTHYSA-N	398.371	-1.567	30	1	GAEF	
C[C@H](CO)/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	56874525	WMJAKSMGNADDKY-ZMFJHJNASA-N	377.393	-2.719	30	1	GAEF	in-vitro
C[C@@H](O)[C@@H]1N/C(=N\c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)OC1=O	96086569	NIMLOKNRDJCYPO-DWVDDHQFSA-N	394.344	-2.679	30	1	GAEF	in-vitro
C[S@+](C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H]1C=C[C@@H](N)C1	169295135	SIOFTQGEZPWWSG-DWFRAJIUSA-N	379.466	-1.068	30	1	GAEF	
CO[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OCC[C@@H]12	2356511878	JQTHDOYIZIIRDJ-QTOUSRBFSA-N	378.374	-3.060	30	1	GAEF	
N#Cc1c(-c2ccccc2)nc(O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1=O	31871822	YEMPSUVPEYNEAA-TZHJVIJJSA-N	375.337	-1.540	30	1	GAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@@H]4C#N)C3=O)N1C[C@H]1N[C@H]12	43677375	VUQIHZKGZZSFDF-WZOXXZECSA-N	385.380	-1.402	30	1	GAEF	
CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356425156	HESSGHHCXGBPAJ-BRUFSRHNSA-N	383.350	-5.411	30	1	GAEF