smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1NC[C@@H](CO)[C@@H](O)[C@@H]1O	27705459	NZPKJUPKMZLFQP-VWDOSNQTSA-N	161.201	-1.692	0	1	AAAF	
O[C@@H]1[C@H](O)[C@@H]2N[C@@H]3CC[C@]32[C@H]1O	2356449537	PUQUORHKCFEMBR-KNRMECKQSA-N	171.196	-1.797	0	1	AAAF	
OCC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	28761139	QFYQIWDMMSKNFF-WYANEKAJSA-N	194.183	-3.587	0	1	AAAF	
CC[C@H](C)[C@@H](N)C(=O)N[C@H](O)CO	2356794187	KZILVNGHVKGXTE-RRKCRQDMSA-N	190.243	-1.213	0	1	AAAF	
N[C@@H](CNC(=O)O)C(=O)O	2356457924	BPUMFNPLOZXQHR-REOHCLBHSA-N	148.118	-1.334	0	1	AAAF	
O=NC=c1nc(O)nc2c1=NNO2	263591581	JIZQNNMEVJHEIA-UHFFFAOYSA-N	181.111	-1.882	0	3	AAAF	
N[C@H]1NCN=C2N=CN[C@@H]21	19320538	BIPWLBWPXSFBRG-DMTCNVIQSA-N	139.162	-1.770	0	1	AAAF	
O=C1N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1	17218015	NGGRTAGJJCEQOG-AIHAYLRMSA-N	175.140	-1.827	0	1	AAAF	
O[C@@H]1[C@@H](O)[C@H](O)[C@@]23CC[C@@H]2N[C@H]13	95919188	PUQUORHKCFEMBR-BZFXHQDJSA-N	171.196	-1.797	0	1	AAAF	biogenic,in-vitro
CO[C@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O	198781282	HUENEIQYHWCNHM-UOYQFSTFSA-N	177.200	-1.573	0	3	AAAF	
CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	5226978	HOVAGTYPODGVJG-YPPKRKOXSA-N	194.183	-2.567	0	1	AAAF	
C[C@]1(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	238753462	AJGYLNFUYLRZFR-UNBHBIEYSA-N	194.183	-3.445	0	1	AAAF	
NCC1=CC[C@@H](N)[C@@H](O)O1	13438879	GBOGEEQLPKNDRP-RITPCOANSA-N	144.174	-1.105	0	1	AAAF	in-vitro
O[C@H]1[C@H](O)[C@@H](O)[C@@H]([18F])[C@@H](O)[C@@H]1O	103016009	PDTJJYSBSOKEOY-SQOQKJAGSA-N	181.150	-2.857	0	1	AAAF	
COC(=O)[C@H]1C=NN[C@H]1C(=O)OC	5813106	NTPCABROFYITJE-CRCLSJGQSA-N	186.167	-1.094	0	1	AAAF	
N=C(N)NOCCC(N)=O	13542370	YIKFZYLCEQFNSC-UHFFFAOYSA-N	146.150	-1.724	0	1	AAAF	in-vitro
C[C@H]1OCC(=O)[C@@H](O)C1=O	2356825389	HDFHZCCEHNRWSX-AWFVSMACSA-N	144.126	-1.096	0	1	AAAF	
CN[C@H]1C[C@H](N)[C@@H](O)[C@@H](O)[C@H]1O	238755892	UVMKZRHHUOWSAC-NEVCITSRSA-N	176.216	-2.612	0	1	AAAF	
Cn1nc([C@@H](N)C(=O)O)c(=O)[nH]1	1857545640	XIHPOCPYPPMSQL-UWTATZPHSA-N	172.144	-1.807	0	1	AAAF	
N[C@H]1CC(=O)N(CC(=O)O)C1=O	33478574	DXYLVSIXCGPUHP-VKHMYHEASA-N	172.140	-1.843	0	1	AAAF	in-vitro
N[C@@H](CC(=O)O)C(O)O	98208661	LYEGQEPZJLIWSB-REOHCLBHSA-N	135.119	-1.901	0	1	AAAF	in-vitro
OC[C@@H](O)[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	1857615878	XKBYYTRLKVABMB-ULQPCXBYSA-N	194.183	-2.831	0	1	AAAF	
NC1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	26577522	LZCRRHQKPAEPKL-AJQRYJNJSA-N	149.146	-3.229	0	1	AAAF	in-vitro
NCC/C=C1/NNC(=O)N1	958575132	UPQXIUDLQCEKAX-DUXPYHPUSA-N	142.162	-1.006	0	1	AAAF	
OC[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1CO	1857637514	BFHXXVIKJYBTDF-UOLFYFMNSA-N	192.211	-2.310	0	1	AAAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@H]1O	12503978	YLAMTMNJXPWCQN-PJEQPVAWSA-N	178.184	-1.540	0	1	AAAF	endogenous,in-man
C[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1N	238741410	RJKBJEZZABBYBA-QZABAPFNSA-N	163.173	-2.227	0	1	AAAF	
CC(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O	238766423	VTYZWSTWPSLGHX-ARQDHWQXSA-N	162.141	-1.986	0	1	AAAF	
[N]NCC(=O)CC[C@H](N)C(=O)O	2356852915	QUPNTLNOPNFICQ-YFKPBYRVSA-N	173.172	-1.679	0	1	AAAF	
C[C@@H]1CNC(=O)[C@@](C)(O)[C@@H]1O	25967887	GCEBLCXMIQQHRT-XAHCXIQSSA-N	159.185	-1.136	0	1	AAAF	
NC[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26830818	CGHLMFMBMIQDFZ-OVHBTUCOSA-N	193.199	-3.213	0	1	AAAF	
CN1CNc2c1[nH]c(=O)[nH]c2=O	87722100	SJBPEAQWMIBAGB-UHFFFAOYSA-N	168.156	-1.118	0	1	AAAF	
OC[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	1857769532	BFHXXVIKJYBTDF-DWOUCZDBSA-N	192.211	-2.310	0	1	AAAF	
O[C@@H]1[C@@H]2CS[C@@H](O2)[C@@H](O)[C@@H]1O	28654079	TYDHICSSLDZTOS-SXUWKVJYSA-N	178.209	-1.459	0	1	AAAF	
O[C@@H]1CC[C@@H]2C[C@@H](O)[C@]1(O)N2	100774997	YOBNKFROEGVQPW-GBNDHIKLSA-N	159.185	-1.448	0	1	AAAF	endogenous,in-man
NC(=O)O[C@@H](N)C(=O)O	59066762	FXNSWXURGWQXEG-PVQJCKRUSA-N	134.091	-1.549	0	1	AAAF	in-vitro
COC(=O)[C@H]1NN=C[C@@H]1C(=O)OC	5813104	NTPCABROFYITJE-WHFBIAKZSA-N	186.167	-1.094	0	1	AAAF	
O[C@@H]1[C@@H]([C@@H](F)CF)O[C@@H](O)[C@H]1O	29403799	HKBKLGXMKCNNQI-FQJSGBEDSA-N	184.138	-1.267	0	1	AAAF	
CN1C(=O)C=C[C@H](N)C1=O	29786782	YCNDEFIHBIUVOO-BYPYZUCNSA-N	140.142	-1.132	0	1	AAAF	
O[C@@H]1C[C@@H](O)[C@@]2(O)CC[C@@H]1N2	12153499	FSMRMYVITPBGGD-WNJXEPBRSA-N	159.185	-1.448	0	1	AAAF	endogenous,in-man
NNC[C@H]1CNC[C@H](C(=O)O)C1	1857565119	QNWWRGRQPSTKBA-PHDIDXHHSA-N	173.216	-1.240	0	1	AAAF	
C[C@H]1S[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	40685927	QVIFEFBNURQVKR-FDROIEKHSA-N	180.225	-1.477	0	1	AAAF	
CO[C@H]1CNC[C@H](O)[C@@H]1O	27644670	CMFIEBJULIYBDQ-ZLUOBGJFSA-N	147.174	-1.674	0	1	AAAF	
OC=C1O[C@H](CO)[C@H](O)[C@H]1O	2356463603	FZRJRIPXNVGOHZ-SRQIZXRXSA-N	162.141	-1.501	0	1	AAAF	
O=C(O)/C=C(\C(=O)O)[C@H](O)C(=O)O	5178360	WUUVSJBKHXDKBS-XDSMRRFISA-N	190.107	-1.473	0	1	AAAF	in-vivo
C[C@H]1O[C@H](O)[C@@H](N)[C@H](O)[C@@H]1O	238756394	TVTGZVYLUHVBAJ-RDQKPOQOSA-N	163.173	-2.227	0	1	AAAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)O[C@@H]1CO	2356674093	UGQUOHHDWLIZQM-PFCGLBSHSA-N	194.183	-2.567	0	1	AAAF	
NCC=C1O[C@@H]2CC(=O)N2[C@@H]1C(=O)O	2356742559	GQHALSXZONOXGJ-RQJHMYQMSA-N	198.178	-1.129	0	1	AAAF	
OC[C@@H]1N[C@@H](CO)[C@@H](O)C(O)[C@H]1O	5830366	CLVUFWXGNIFGNC-GMOKDWPVSA-N	193.199	-3.606	0	1	AAAF	in-vivo
OC[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CO	1857766946	BFHXXVIKJYBTDF-OMKQZNDVSA-N	192.211	-2.310	0	1	AAAF	
N[C@@H](CCC(O)O)C(=O)O	98208955	FIKXYBCGRJPSSD-VKHMYHEASA-N	149.146	-1.511	0	1	AAAF	in-vitro
O=C1O[C@H]([C@H](O)CO)[C@@H](O)C1=O	101001607	KRGQEOSDQHTZMX-HFDJDUASSA-N	176.124	-2.805	0	1	AAAF	
O=C(O)[C@H](O)C(=O)[C@H](O)[C@H](O)CO	9970328	WTAHRPBPWHCMHW-PAKKCRSFSA-N	194.139	-3.285	0	1	AAAF	in-vitro
O=C(O)[C@@]1(O)C=C[C@H](O)[C@@H](O)C1	6361531	VTEDVYGIJPLVFF-KZLJYQGOSA-N	174.152	-1.516	0	1	AAAF	in-vivo
NC(=O)[C@H]1C[C@H](O)[C@H](N)C[C@@H]1N	27073215	DFHXGRZSKZZGPA-AZGQCCRYSA-N	173.216	-2.103	0	1	AAAF	
NC(=O)[C@@H](O)NC=O	59207433	CPUGIKOMCZODEX-GSVOUGTGSA-N	118.092	-2.464	0	1	AAAF	in-vitro
O=C1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	238721262	YLKFQNUGXOLRNI-LLEIAEIESA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
OCC1(CO)[C@H](O)C2CCN1CC2	1564047	DUCZTSWDCHMOFG-MRVPVSSYSA-N	187.239	-1.204	0	1	AAAF	
OC[C@H]1O[C@@H](NO)[C@@H](O)[C@@H](O)[C@@H]1O	5502220	KXJMZHQGEGAKAK-RWOPYEJCSA-N	195.171	-3.235	0	1	AAAF	
O[C@H]1C[C@@H](O)[C@@]2(O)CC[C@@H]1N2	12153500	FSMRMYVITPBGGD-YTLHQDLWSA-N	159.185	-1.448	0	1	AAAF	endogenous,in-man
N[C@@H](CC[PH](O)(O)C=O)C(=O)O	169719036	TWQNWXKMABOPRO-BYPYZUCNSA-N	197.127	-1.457	0	1	AAAF	
NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40447464	CGHLMFMBMIQDFZ-PZRMXXKTSA-N	193.199	-3.213	0	1	AAAF	
NC(=O)C[C@@H](N)N=O	957756650	FPWGTACCZGLVOD-REOHCLBHSA-N	117.108	-1.087	0	1	AAAF	
NC/C=C1\NNC(=O)N1	958575030	QFOCFYWMMQMVJY-IWQZZHSRSA-N	128.135	-1.396	0	1	AAAF	
C[C@]12N=NN[C@@H]1C(=O)NC2=O	102931982	CVLOUNRSFROHKZ-MVHIGOERSA-N	154.129	-1.260	0	1	AAAF	
CC1(C)OC(C(N)=O)=C(C(N)=O)O1	1613117	NAEUNPIFXPXWTR-UHFFFAOYSA-N	186.167	-1.049	0	1	AAAF	
CN[C@H](N)NCCC[C@@H](N)C(=O)O	29551058	SMONFGYPYKQOSJ-VDTYLAMSSA-N	190.247	-1.770	0	1	AAAF	
C[PH](O)(O)C(=O)C[C@@H](N)C(=O)O	169692560	RDDONYQGGHSQBX-GSVOUGTGSA-N	197.127	-1.491	0	1	AAAF	
N[C@H](N=O)NCC[C@H](N)C(=O)O	224579676	SMBBVBHTFOBCOO-UCORVYFPSA-N	176.176	-1.613	0	1	AAAF	
Cn1nnc2c([C@@H](N)O)ncn2c1=O	230503897	BNLDPKUUYRNURL-BYPYZUCNSA-N	196.170	-2.227	0	1	AAAF	
N=C(CO)[C@@H]1OC(=O)[C@H](O)[C@H]1O	535384754	SPJCNQDVYQSGSB-WDCZJNDASA-N	175.140	-2.354	0	1	AAAF	in-vitro
Cn1c2c([nH]c1=O)N[C@@H](O)NC2=O	28124048	UNUBGVOLFGIIJV-RXMQYKEDSA-N	184.155	-1.855	0	1	AAAF	
CN[C@H](N)NCCC[C@H](N)C(=O)O	29551063	SMONFGYPYKQOSJ-FSPLSTOPSA-N	190.247	-1.770	0	1	AAAF	
N[C@H](C(=O)O)C(=O)OS(=O)(=O)O	34930892	RZIKAUMRZOEFET-PVQJCKRUSA-N	199.140	-2.256	0	1	AAAF	in-vitro
C[C@H]1N[C@@H](S(=O)(=O)O)[C@@H](O)[C@H]1O	36351259	GZAASFSVJPEVPE-STGXQOJASA-N	197.212	-2.086	0	1	AAAF	
NCC(=O)NC=C(O)O	69486910	XUEJFROMLCFPLH-UHFFFAOYSA-N	132.119	-1.024	0	1	AAAF	endogenous,in-vitro
O[C@H]1C[C@H](O)[C@]2(O)N[C@H]1C[C@@H]2O	100824528	DJTRTWALNSXKOG-RRNSMKEASA-N	175.184	-2.477	0	1	AAAF	endogenous,in-man
O=C1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	238720606	YLKFQNUGXOLRNI-LDHWTSMMSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
N[C@@H](Cc1c[nH]cn1)C(=O)CO	169321754	WCOLXSNPWKVRIZ-LURJTMIESA-N	169.184	-1.159	0	1	AAAF	
OC[C@@H]1O[C@@H](NO)[C@@H](O)[C@@H](O)[C@@H]1O	5502334	KXJMZHQGEGAKAK-BYIBVSMXSA-N	195.171	-3.235	0	1	AAAF	
O=C1O[C@H](O)C[C@]1(O)CO	95921569	JKCPDDNAIHLGRQ-UCORVYFPSA-N	148.114	-2.025	0	1	AAAF	
C[C@H](O)[C@@H](N)C(=O)NC=C(O)O	100388191	CTAPYGCYBLUYFY-WVZVXSGGSA-N	176.172	-1.274	0	1	AAAF	endogenous,in-vitro
NC(=O)C[C@@H](N)C(=O)NC=C(O)O	100386037	KBFDRAFIESOMHK-GSVOUGTGSA-N	189.171	-1.780	0	1	AAAF	endogenous,in-vitro
N[C@H]1C[C@@H](N)[C@H](O)C(O)[C@H]1O	11525544	DTFAJAKTSMLKAT-QRXFDPRISA-N	162.189	-2.873	0	1	AAAF	in-vitro
CO[C@@H]1[C@H](O)O[C@@H](C)[C@H](O)[C@H]1N	238781220	FEGXPZVEEFHCLD-MLKOFDEISA-N	177.200	-1.573	0	1	AAAF	
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)CF	2356794172	KYSLBCRHXBZYKG-YVZJFKFKSA-N	168.120	-1.877	0	1	AAAF	
O=C(O)CC(=O)[C@@H](O)[C@@H](O)CO	1529792	CNLFCQPCBQQMHK-UJURSFKZSA-N	178.140	-2.256	0	1	AAAF	in-vitro,metabolite
OC[C@@H]1C[C@H]2NC[C@]1(O)[C@@H](O)[C@@H]2O	169356772	KVZFAJCKXADJGT-FMGWEMOISA-N	189.211	-2.577	0	1	AAAF	
OC1[C@@H](O)[C@H]2CC[C@H](N2)[C@H]1O	14858510	SYOMWKCHPLIBRY-OKHTVQBWSA-N	159.185	-1.797	0	1	AAAF	biogenic,in-vitro
OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=C(O)O	69488937	PSSJUMRQAZHFJA-PZGQECOJSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
CN1C=N[C@H]2C(=O)N=C(N)N=C21	29407775	AQOKSUJDITVQKW-GSVOUGTGSA-N	165.156	-1.418	0	1	AAAF	
OBOBO	263614793	VBXDEEVJTYBRJJ-UHFFFAOYSA-N	73.653	-2.479	0	1	AAAF	in-vitro
CC(O)(O)CC(C)(O)O	64754859	VNRDADQWVXLHCQ-UHFFFAOYSA-N	136.147	-1.222	0	1	AAAF	in-vitro
O[C@@H]1CN2CCS[C@H]2[C@H](O)[C@@H]1O	34450190	OLUXKDYGHOSACZ-GBNDHIKLSA-N	191.252	-1.542	0	1	AAAF	
CNN(O)CC[C@@H](N)C(=O)O	2356817095	DHGYRJPIEVGVFE-SCSAIBSYSA-N	163.177	-1.386	0	1	AAAF	
O[C@H]1[C@@H]2CC[C@@](O)(N2)[C@@H](O)[C@@H]1O	1856991	FXFBVZOJVHCEDO-ZYNSJIGGSA-N	175.184	-2.477	0	1	AAAF	endogenous,world
O=C(O)[C@@H]1CS(=O)(=O)CN1	139190324	IQKRCFGHLYXUOY-VKHMYHEASA-N	165.170	-1.585	0	1	AAAF	
O=C1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	409444255	YLKFQNUGXOLRNI-NTAGLIMJSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
CC[C@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	263637701	OVTQXBCQCDNWMJ-XUVCUMPTSA-N	178.184	-1.804	0	1	AAAF	
CO[C@H]1[C@@H](O)[C@@H](O)[C@H](C)O[C@H]1O	13434914	YLAMTMNJXPWCQN-AZEWMMITSA-N	178.184	-1.540	0	1	AAAF	in-man
COC(=O)N1CN(C(C)=O)NON1	238735248	SLBWLZNGIKCLSL-UHFFFAOYSA-N	190.159	-1.270	0	1	AAAF	
NC1=Nc2nc[nH]c2[C@H](N)N1	27425827	VMBIKMLKDBHIRB-GSVOUGTGSA-N	152.161	-1.084	0	1	AAAF	in-vitro
CN1C(=N)[C@H]2NC(=O)N[C@@H]2N(C)C1=O	238734937	BUOHEMSZNUUYBD-NQXXGFSBSA-N	197.198	-1.032	0	1	AAAF	
N=C1NN/C(=C\CCN)N1	958574789	GSQDWLALUYHSQX-RQOWECAXSA-N	141.178	-1.191	0	1	AAAF	
COc1nonc1S(N)(=O)=O	299837793	KVUCACYAZQBTDB-UHFFFAOYSA-N	179.157	-1.274	0	1	AAAF	
Cn1nc2c(=O)n(C)c(=O)n(C)c2n1	12405692	QENRIORRNMNJEU-UHFFFAOYSA-N	195.182	-1.634	0	1	AAAF	
O[C@H]1C[C@@H](O)[C@@H]2CC[C@@]1(O)N2	12153501	FSMRMYVITPBGGD-VZFHVOOUSA-N	159.185	-1.448	0	1	AAAF	endogenous,in-man
OC[C@H]1O[C@@H]2OCC[C@@]1(O)[C@H]2O	73196240	TXTBLZAZKCNVND-BWBBJGPYSA-N	176.168	-1.784	0	1	AAAF	
O=C(C[C@@H](O)[C@@H](O)CO)C(O)O	59066879	CRNPVKXNKYLEEF-WUJLRWPWSA-N	180.156	-3.030	0	1	AAAF	in-vitro
N=CN[C@@H](CCC(N)=O)C(=O)O	69488490	AXDZBAFSQIUZEH-BYPYZUCNSA-N	173.172	-1.098	0	1	AAAF	endogenous,in-vitro
O=C(O)n1nnnc1Nn1cnnc1	1857635599	QFWBVXJQXPFPBV-UHFFFAOYSA-N	196.130	-1.334	0	1	AAAF	
C[C@H]1C[C@]2(O)[C@@H](N1)[C@H](O)[C@H](O)[C@H]2O	238742947	PLPHCVHEYFTFOF-LXTFHKNLSA-N	189.211	-2.436	0	1	AAAF	
O=C(O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	33978595	XECPAIJNBXCOBO-NTAGLIMJSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
C[C@@H]1S[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	40685930	QVIFEFBNURQVKR-MDMQIMBFSA-N	180.225	-1.477	0	1	AAAF	
OCC1(CO)NC[C@H](F)[C@H]1O	1772616724	INVYUMYLBJNGAS-CRCLSJGQSA-N	165.164	-1.988	0	1	AAAF	
OC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	1857752987	BFHXXVIKJYBTDF-IMFYSGRJSA-N	192.211	-2.310	0	1	AAAF	
CN(O)NCO	2356864579	VWTBRIIRIOUOIH-UHFFFAOYSA-N	92.098	-1.238	0	1	AAAF	
NC[C@H](NC=O)C(=O)O	98207800	BOEOBKSOOCDYCH-VKHMYHEASA-N	132.119	-1.856	0	1	AAAF	in-vitro
O=CC(=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	103541511	VLFFNIKCNGLGIG-WISUUJSJSA-N	192.123	-3.078	0	1	AAAF	in-vitro
OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@H]1O	5131852	CLVUFWXGNIFGNC-QTSLKERKSA-N	193.199	-3.606	0	1	AAAF	
C[C@@H](O)NC[C@H]1NC[C@@H](O)[C@H]1O	40449869	ILPLXBQAXZPQTP-GBNDHIKLSA-N	176.216	-2.392	0	1	AAAF	
O=C1C[C@H]2O[C@H](C(O)O)[C@H](O)[C@H]2O1	1857600492	CWKCGZXMJTZDOZ-FNFSYTQISA-N	190.151	-2.259	0	1	AAAF	
BN1C[C@H](O)[C@@H](NC)C1	2356652392	YZLOAOSYJXTEGK-WHFBIAKZSA-N	127.984	-2.201	0	1	AAAF	
CC[C@H]1NC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	96911277	BNRGNNFQQRGBDN-JAJWTYFOSA-N	191.227	-2.188	0	1	AAAF	
N[C@H]1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@@H](O)C2	27093937	YZPAVTVEJWCWQB-LQOSVEJXSA-N	173.212	-1.420	0	1	AAAF	
O=C(O)[C@H](O)C[C@@H](O)CCCO	58631566	UZWBQTOHZVUOKI-NTSWFWBYSA-N	178.184	-1.045	0	1	AAAF	in-vitro
NCCNC[C@@H](N)P(=O)(O)O	140314717	YZZVYJAKRZZYBF-BYPYZUCNSA-N	183.148	-2.003	0	1	AAAF	
NN[C@H](N)NCCC[C@H](N)C(=O)O	29557858	HZCIHNGXBUXRHZ-UJURSFKZSA-N	191.235	-2.526	0	1	AAAF	
C[C@H](O)[C@](C)(O)[C@@H](O)[C@@H](O)CO	2356522342	DWGVWIZCOOIFCD-AXMZGBSTSA-N	180.200	-2.168	0	1	AAAF	
O=C1NS(=O)(=O)Nc2[nH]ncc21	169318346	IFGNOEATALTGPF-UHFFFAOYSA-N	188.168	-1.190	0	1	AAAF	
O=C(O)[C@H](O)[C@@H](O)C(O)=C(O)O	409444250	GHKQVVAQARCHEO-JCYAYHJZSA-N	180.112	-1.364	0	1	AAAF	endogenous,in-vitro
O=C(CO)CS(=O)(=O)O	80674305	MZULZEBLIRPPES-UHFFFAOYSA-N	154.143	-1.564	0	1	AAAF	in-vitro
NC(=O)/C=C\C(=O)NCCC(=O)O	211827520	DCQFXANSEFGKHS-UPHRSURJSA-N	186.167	-1.381	0	1	AAAF	
OC[C@H]1[C@@H](O)[C@@H](O)[C@@H]2SCCN12	31897738	DOSZPBXAKGQANN-WNJXEPBRSA-N	191.252	-1.542	0	1	AAAF	
O=C1N[C@H]2OC[C@H](O)[C@H](O1)[C@@H]2O	195515119	YYNLEEABUQRBLL-FCAWWPLPSA-N	175.140	-1.827	0	1	AAAF	
CN1C[C@H]2COCCN2C2(CNC2)C1	2356734140	TYNLTHNNUPCDAT-VIFPVBQESA-N	197.282	-1.025	0	1	AAAF	
N[C@H](CO)C(=O)NC(CO)=C(O)O	100388030	IIWFOKJWWYERND-GSVOUGTGSA-N	192.171	-2.300	0	1	AAAF	endogenous,in-vitro
N[C@@H]1NC(=O)c2ncc(=O)[nH]c2N1	2356839701	LXEQIQKBJHCMHP-LURJTMIESA-N	181.155	-1.833	0	1	AAAF	
O=C1N[C@@H]2OC[C@H](O)[C@H](O1)[C@@H]2O	3896741	YYNLEEABUQRBLL-NEEWWZBLSA-N	175.140	-1.827	0	1	AAAF	
OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2SCCN12	31897748	DOSZPBXAKGQANN-YTLHQDLWSA-N	191.252	-1.542	0	1	AAAF	
N=C[C@@H](O)[C@@H](O)COP(=O)(O)O	4102414	PXPUXFCEGUOIKX-DMTCNVIQSA-N	199.099	-1.533	0	1	AAAF	in-vitro
NC[C@H]1O[C@@H]2OCC[C@@]1(O)[C@H]2O	73196838	HFFJKBVJZAJGAT-BWBBJGPYSA-N	175.184	-1.818	0	1	AAAF	
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2SCCN21	1654744	DOSZPBXAKGQANN-JWXFUTCRSA-N	191.252	-1.542	0	1	AAAF	
C[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26830270	VUWMDLRKEQUSPZ-UOYQFSTFSA-N	178.184	-2.151	0	1	AAAF	
OC1[C@H](O)[C@@H](F)O[C@@H](F)[C@@H]1O	66165828	QCYATGUEQPTSRF-ASQQECOQSA-N	170.111	-1.310	0	1	AAAF	in-vitro
C/C=c1\[nH]c(=O)/c(=C/C)[nH]c1=O	28006113	VFMXJSVBSXKWJY-GLIMQPGKSA-N	166.180	-1.336	0	1	AAAF	
Cn1c[n+](C)c2c1N[C@H](N)N[C@H]2O	58638791	UCYXILDOFXGENE-BQBZGAKWSA-N	184.223	-1.902	0	1	AAAF	in-vitro
Cn1nc(O)c(=O)[nH]c1=O	143654100	CNSXWOCNVXNZNZ-UHFFFAOYSA-N	143.102	-1.826	0	1	AAAF	
CNC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356707065	IEDTXFOUFNJDFC-ZVPSTABDSA-N	193.199	-2.994	0	1	AAAF	
N[C@H]1NCN=C2N=CN[C@H]21	19320536	BIPWLBWPXSFBRG-IMJSIDKUSA-N	139.162	-1.770	0	1	AAAF	
NC[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26834542	CGHLMFMBMIQDFZ-ZYNSJIGGSA-N	193.199	-3.213	0	1	AAAF	
NC1=NC=N[C@@H]2[C@@H]1C=NN2CCO	169362867	IPPZBRZCNDNUHX-VDTYLAMSSA-N	181.199	-1.379	0	1	AAAF	
CO[C@@H]1O[C@@H](O)[C@H](CO)[C@H]1O	238737669	OYNBDWNKJFHECD-KVTDHHQDSA-N	164.157	-1.723	0	1	AAAF	
N[C@H]1C(=O)N[C@@H](C(=O)O)CC[C@H]1O	238745186	ZDKBAJRWBFZIBK-UOWFLXDJSA-N	188.183	-1.962	0	1	AAAF	
NO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	28525254	RHMWVNFRRRZAAQ-RUTHBDMASA-N	195.171	-3.323	0	1	AAAF	
NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40472355	CGHLMFMBMIQDFZ-YPPKRKOXSA-N	193.199	-3.213	0	1	AAAF	
COC(=O)[C@H](N)CC[SH](=O)=O	87722785	IYCXJLGTJOUKJI-SCSAIBSYSA-N	181.213	-1.512	0	1	AAAF	
NCCCCNC(O)O	584905780	JXQFUOSMIWOVKO-UHFFFAOYSA-N	134.179	-1.417	0	1	AAAF	in-vitro
NC(=O)[C@H]1C[C@H](O)[C@@H](N)C[C@@H]1N	27073216	DFHXGRZSKZZGPA-BXKVDMCESA-N	173.216	-2.103	0	1	AAAF	
C[C@H](O)[C@](C)(O)[C@H](O)[C@@H](O)CO	2356522345	DWGVWIZCOOIFCD-YTLHQDLWSA-N	180.200	-2.168	0	1	AAAF	
Cn1c(=O)n2c(=O)n(C)c(=O)n2c1=O	1858639	QSDHEGQTZDPFFG-UHFFFAOYSA-N	198.138	-3.406	0	1	AAAF	
NC(=O)[C@H]1CCCNN1	150114748	LJMLUTUFULEHTO-SCSAIBSYSA-N	129.163	-1.272	0	1	AAAF	
OC[C@@H]1CN[C@@H](CO)[C@@H](O)[C@@H]1O	27657908	QOCWZLBXKJTSDM-VWDOSNQTSA-N	177.200	-2.719	0	1	AAAF	
N[C@@H]1C[C@H]1[C@@H](O)C(=O)O	1857653841	FUFZOZSQDHDIAI-BXXZVTAOSA-N	131.131	-1.221	0	1	AAAF	
C[S@](=O)[C@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O	83922223	ZJFKRRRXLLAUHQ-AUBMJZSMSA-N	195.240	-2.843	0	1	AAAF	in-vitro
O[C@H]1O[C@@H]([C@@H](F)CF)[C@@H](O)[C@@H]1O	29403795	HKBKLGXMKCNNQI-RUTHBDMASA-N	184.138	-1.267	0	1	AAAF	
O=C(O)[C@H]1C[C@H](O)[C@@H](O)[C@H](O)O1	12504407	OGDYCNQXUUBOMI-WIGJXVKPSA-N	178.140	-2.100	0	1	AAAF	in-vitro
Cc1cn(C[C@H](N)C(=O)O)nn1	1246067065	JWLWMDVNFPENPX-YFKPBYRVSA-N	170.172	-1.002	0	1	AAAF	
O=C1NCNC2=NC=N[C@H]12	1772629651	GOWAEHNMGNTMPX-VKHMYHEASA-N	138.130	-1.528	0	1	AAAF	
C[C@@H](O)[C@@](C)(O)[C@H](N)C(=O)O	58632099	QYQDTSNOBSCUAW-ZMIZWQJLSA-N	163.173	-1.470	0	1	AAAF	in-vitro
NC(=O)[C@H]1N=CN=C1N	59066278	PYNDTGFTPOZGRW-REOHCLBHSA-N	126.119	-1.761	0	1	AAAF	in-vitro
C[C@@H]1NC[C@H](O)C1=O	169717080	NSDLOABWWPNEIU-IMJSIDKUSA-N	115.132	-1.092	0	1	AAAF	
N[C@@H](CO)COC=C[C@H](N)C(=O)O	2356706771	SLUXPOIDTZWGCG-WDSKDSINSA-N	190.199	-1.752	0	1	AAAF	
CN(C)Nc1cc(=O)[nH]c(=O)[nH]1	1646775	JGSJTPXGQTWTOF-UHFFFAOYSA-N	170.172	-1.048	0	1	AAAF	
N=C1NN/C(=C/CC(=O)O)C(=O)N1	958527447	KHNZXKBZZIVOOV-HNQUOIGGSA-N	184.155	-1.496	0	1	AAAF	
C[C@H](O)[C@](C)(O)[C@H](O)[C@H](O)CO	2356522344	DWGVWIZCOOIFCD-WNJXEPBRSA-N	180.200	-2.168	0	1	AAAF	
NC1NC=CN1	100860368	QLHSRYWQIMHHEA-UHFFFAOYSA-N	85.110	-1.107	0	1	AAAF	
CO[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H]1O	14584223	STGXGJRRAJKJRG-BXKVDMCESA-N	164.157	-1.928	0	1	AAAF	endogenous,in-man
[N]NCC(=O)CC[C@@H](N)C(=O)O	2356852914	QUPNTLNOPNFICQ-RXMQYKEDSA-N	173.172	-1.679	0	1	AAAF	
CNC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	2356707062	IEDTXFOUFNJDFC-CJZRUXIPSA-N	193.199	-2.994	0	1	AAAF	
O[C@H]1[C@@H](O)[C@@]23[C@@H](O)C[C@H]2N[C@H]3[C@H]1O	2356775903	PKBCJIBJRXGYOM-LXZNWISVSA-N	187.195	-2.826	0	1	AAAF	
O[C@H]1C[C@H](O)[C@@]2(O)CC[C@@H]1N2	12153502	FSMRMYVITPBGGD-AXMZGBSTSA-N	159.185	-1.448	0	1	AAAF	endogenous,in-man
C[n+]1c[nH]cc1C[C@H](N)C(=O)O	141047228	JDHILDINMRGULE-LURJTMIESA-O	170.192	-1.206	0	1	AAAF	
O=C1CO[C@@H](CO)[C@H](O)[C@@H]1O	6361278	OCLOLUFOLJIQDC-JKUQZMGJSA-N	162.141	-2.332	0	1	AAAF	in-man
CO[C@@H]1O[C@@H](C)[C@H](N)[C@H](O)[C@@H]1O	13350162	ZKLOBJYVQKYNSP-AZEWMMITSA-N	177.200	-1.573	0	1	AAAF	
NCCCC[C@H](NC=O)C(N)=O	59206561	DKPYGQKMNSGPGT-LURJTMIESA-N	173.216	-1.285	0	1	AAAF	in-man
NC(=O)NC(CO)=C(O)O	69488668	RMPAJQVGYRTONZ-UHFFFAOYSA-N	148.118	-1.068	0	1	AAAF	endogenous,in-vitro
COC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O	18280835	DSCFFEYYQKSRSV-CEDNOLFGSA-N	194.183	-3.181	0	3	AAAF	biogenic,in-vitro
CO[C@H]1[C@H](C)O[C@@H](O)[C@@H](O)[C@H]1O	13434948	OMQXLHQOYBBLDL-MLKOFDEISA-N	178.184	-1.540	0	1	AAAF	
OC[C@H](O)[C@@H](O)[C@H](O)C(O)=C(O)O	100389689	PSSJUMRQAZHFJA-NUNKFHFFSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
CO[C@H]1[C@@H](O)[C@@H](CO)[C@H](O)[C@H]1O	238781237	CXHDBGBAGQDGGV-ZVPSTABDSA-N	178.184	-2.294	0	1	AAAF	
NC(=O)c1c(N)nc(O)n(O)c1=O	1772640712	UULVZZQBXNIZFV-UHFFFAOYSA-N	186.127	-2.133	0	1	AAAF	
OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO	653704239	YGWQBHDZBOWCEC-OSMVPFSASA-N	191.227	-2.329	0	1	AAAF	
N[C@@H]1Nc2nc[nH]c2S(=O)(=O)N1	27643557	CAKYDPMFJOFGPK-SCSAIBSYSA-N	189.200	-1.644	0	1	AAAF	
COC(=O)[C@H](N)CNS(C)(=O)=O	87722789	PXUYRIPHXKBHBD-SCSAIBSYSA-N	196.228	-1.964	0	1	AAAF	
NC(=O)[C@@H](C[C@H](N)C(=O)O)C(=O)O	33831450	IWLNMFOBCLVBRQ-GBXIJSLDSA-N	190.155	-2.026	0	1	AAAF	biogenic,in-vitro
CO[C@@H]1[C@H](O)O[C@H](C)[C@@H](O)[C@H]1N	2356456460	FEGXPZVEEFHCLD-BNWJMWRWSA-N	177.200	-1.573	0	1	AAAF	
CSC1=N[C@H](C(N)=O)[C@H](N)N1C	73310849	DRKDLJXEVBDUMO-IUYQGCFVSA-N	188.256	-1.211	0	1	AAAF	
OC[C@H]1O[C@H](O)[C@@H]([18F])[C@@H](O)[C@@H]1O	100079052	ZCXUVYAZINUVJD-YKVWSSFISA-N	181.150	-2.244	0	1	AAAF	in-vitro
O[C@H]1CN2[C@H](O)[C@@H](O)[C@H](O)[C@H]2[C@@H]1O	5600646	DMJPCXQMRXENTO-CRRBJEAESA-N	191.183	-3.554	0	1	AAAF	
O[C@H]1O[C@@H]2CO[C@@H]([C@H]1O)[C@@H]2O	100053334	DCQFFOLNJVGHLW-UKFBFLRUSA-N	162.141	-2.176	0	1	AAAF	
O=C1N=C2NC(=O)N[C@H]2C(=O)N1	100078965	KLMXEVHMXUCFEP-PVQJCKRUSA-N	168.112	-1.684	0	1	AAAF	in-vitro
C[C@H](O)C(N)(O)O	58649530	ODJPPJZNHKDEAZ-REOHCLBHSA-N	107.109	-2.036	0	1	AAAF	in-vitro
O=C1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O	238718414	BSPZKKBWTBYQOH-ZVHKOUPVSA-N	162.097	-2.282	0	1	AAAF	endogenous,in-vitro
C[C@H]1S[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	26153923	QVIFEFBNURQVKR-PQMKYFCFSA-N	180.225	-1.477	0	1	AAAF	
C[C@]12NN=N[C@H]1C(=O)NC2=O	6482941	CVLOUNRSFROHKZ-VHUNDSFISA-N	154.129	-1.260	0	1	AAAF	
N[C@H]1C[C@@H](N)[C@H](O)C(O)[C@@H]1O	1529478	DTFAJAKTSMLKAT-KFJBKXNJSA-N	162.189	-2.873	0	1	AAAF	in-vitro
Cn1c[n+](C)c2c1N[C@H](N)N[C@@H]2O	95921271	UCYXILDOFXGENE-RQJHMYQMSA-N	184.223	-1.902	0	1	AAAF	in-vitro
O[C@@H]1C[C@@]2(O)[C@@H](N1)[C@@H](O)[C@@H](O)[C@H]2O	2356353106	IFQPCHMKFVCTDW-YXVPSNDASA-N	191.183	-3.506	0	1	AAAF	
NNNNN	8036057	ZKVJJVAZTBDPNW-UHFFFAOYSA-N	77.091	-2.667	0	1	AAAF	aggregator
C[C@H]1C(=O)N2N=CN(C)C2=[N+](C)C1=O	28264141	XHFXLUAJNNOUGS-RXMQYKEDSA-N	195.202	-1.122	0	1	AAAF	
NC1=NON(O)/C1=C(/N)N=O	13127778	RTVQQAVTRPFCJZ-UPHRSURJSA-N	159.105	-1.211	0	3	AAAF	
N[C@@H](C[n+]1ccc(O)c(O)c1)C(=O)O	6524704	PWDJFVLCTVHYOX-YFKPBYRVSA-O	199.186	-1.203	0	1	AAAF	in-vitro
CN1C(=O)NC(=N)[C@H]2NC(=O)N(C)[C@H]21	238734945	JQUBFCZSMHOPNQ-WUJLRWPWSA-N	197.198	-1.032	0	1	AAAF	
N[C@@H](C(=O)O)[C@H]1ON=C(Cl)[C@@H]1O	6494778	KUYDILDQEMQBKJ-ADNNCPOWSA-N	194.574	-1.290	0	1	AAAF	
N[C@H]1[C@@H]2OCCCO[C@@H]2O[C@H]1CO	2356665096	SPEWJLQOEIFOJI-FKSUSPILSA-N	189.211	-1.164	0	1	AAAF	
NC(=O)[C@@H](O)[C@H](O)[C@H](N)C(=O)O	98209342	KNSJPVSCCDSEJI-MGGFGJSXSA-N	178.144	-3.395	0	1	AAAF	in-vitro
O[C@H]1[C@H](O)[C@H](O)[C@H]2N[C@]1(O)C[C@H]2O	12153388	GGOJRYWHKVYFQK-BWVTUPHNSA-N	191.183	-3.506	0	1	AAAF	endogenous,in-man
O[C@H]1CC[C@@H]2C[C@@H](O)[C@@]1(O)N2	12153440	YOBNKFROEGVQPW-XZBKPIIZSA-N	159.185	-1.448	0	1	AAAF	in-man
NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	28525255	RHMWVNFRRRZAAQ-URLGYRAOSA-N	195.171	-3.323	0	1	AAAF	
O=C1[C@@H](O)[C@H]2CC[C@@H]([C@H]1O)[C@@H]2O	238738092	XYCXVCJSVFKQBZ-OUXNELDQSA-N	172.180	-1.322	0	1	AAAF	
NC(=O)C[C@H](N)C(=O)NC=C(O)O	100386039	KBFDRAFIESOMHK-VKHMYHEASA-N	189.171	-1.780	0	1	AAAF	endogenous,in-vitro
CO[C@H]1CNC[C@@H](O)[C@@H]1O	27644659	CMFIEBJULIYBDQ-SRQIZXRXSA-N	147.174	-1.674	0	1	AAAF	
N=C[C@@H](O)[C@@H](O)[C@@H](O)C(=N)CO	36351254	RIWZTNVZBPWVSW-NGJCXOISSA-N	176.172	-2.269	0	1	AAAF	
O[C@H]1C[C@H]2CC[C@@H](O)[C@@]1(O)N2	100774999	YOBNKFROEGVQPW-JWXFUTCRSA-N	159.185	-1.448	0	1	AAAF	endogenous,in-man
Cn1cnc(=O)c2c1=NC(=O)N=2	2356313930	NCUCTPWANYZQJE-UHFFFAOYSA-N	164.124	-1.847	0	1	AAAF	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=N	535384816	ZALQYWCTVGIQEV-OMMKOOBNSA-N	163.173	-1.901	0	1	AAAF	in-vitro
NC1=NC(=O)[C@@H]2NC(=S)N=C2N1	53244624	QZACDTSNHPJXQC-PVQJCKRUSA-N	183.196	-1.914	0	1	AAAF	
NNCC(=O)OC[C@@H](N)C(=O)O	2356874706	YYLGVTJKCNEOMF-GSVOUGTGSA-N	177.160	-2.595	0	1	AAAF	
O=C1[C@@H](NO)O[C@H](CO)[C@H](O)[C@H]1O	169721515	ROHLIKZMZHXCFQ-SWSWBPAJSA-N	193.155	-3.027	0	1	AAAF	
NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	40810501	CGHLMFMBMIQDFZ-IECVIRLLSA-N	193.199	-3.213	0	1	AAAF	
C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287197	VUWMDLRKEQUSPZ-TYDWOXHJSA-N	178.184	-2.151	0	1	AAAF	
C[C@H]1C[C@@H](N)[C@@H](O)[C@H](O)[C@@H]1O	26574716	SRXWNPSUBPQINT-CQOGJGKDSA-N	161.201	-1.564	0	1	AAAF	
O=C(O)[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1	5850963	OGDYCNQXUUBOMI-RFPGKLGKSA-N	178.140	-2.100	0	1	AAAF	in-vivo
C[C@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	238734020	PZODEECXPHBZCU-WABJIWILSA-N	194.183	-2.833	0	1	AAAF	
O[C@H]1[C@@H](O)[C@]23CC[C@H]2N[C@H]3[C@H]1O	2356449539	PUQUORHKCFEMBR-PSGKDBJXSA-N	171.196	-1.797	0	1	AAAF	
CN(CC(=O)O)C(N)N	19329420	YNHURFGTTODJOO-UHFFFAOYSA-N	133.151	-1.796	0	1	AAAF	in-vivo
NCCCC[C@H](N)[C@H](O)C(=O)O	98207728	ICHJIRHABUATNQ-WDSKDSINSA-N	176.216	-1.112	0	1	AAAF	in-vitro
CC[C@@H](O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	26953423	BBVGWVBGOXTUDE-OZRXBMAMSA-N	191.227	-2.188	0	1	AAAF	
C[C@@H]1OC(O)(O)[C@@H](O)[C@@H](O)[C@@H]1O	32139578	FTASEZNPRCSEAW-QTBDOELSSA-N	180.156	-2.874	0	1	AAAF	
O=NC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	95921362	VIMQVNVKLDVNFU-JJYYJPOSSA-N	179.128	-2.646	0	1	AAAF	in-vitro
CO[C@H]1O[C@H](C)[C@@H](N)[C@@H](O)[C@H]1O	238757129	ZKLOBJYVQKYNSP-GKHCUFPYSA-N	177.200	-1.573	0	1	AAAF	
N[C@@H](COCCCO)C(=O)O	98209424	KFPUJRQDAHENFU-YFKPBYRVSA-N	163.173	-1.203	0	1	AAAF	in-vitro
O=NN1CN2CN(N=O)CN(C1)N2	84403395	CKHPBKMLQNWRDS-UHFFFAOYSA-N	187.163	-1.166	0	1	AAAF	
C1N[C@H]2CN[C@@H]1N2	40980761	ADTOVHJRTOIPHI-QWWZWVQMSA-N	99.137	-1.565	0	1	AAAF	
OC[C@@H]1N[C@H](CO)[C@@H]1O	1857756060	AFXIISCXWSSSNF-SCDXWVJYSA-N	133.147	-2.328	0	1	AAAF	
CC1=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@@H]1N	2356787704	BPNNJABAUGSBLB-CWKFCGSDSA-N	189.211	-2.281	0	1	AAAF	
CSC1=N[C@@H](C(N)=O)[C@@H](N)N1C	73310844	DRKDLJXEVBDUMO-DMTCNVIQSA-N	188.256	-1.211	0	1	AAAF	
O=C1O[C@@H]2[C@H](O)[C@H]1O[C@H](O)[C@@H]2O	15206092	NNKCVJYUFBVOMM-BGAHWBHHSA-N	176.124	-2.649	0	1	AAAF	
CO[C@H]1[C@@H](O)O[C@@H](CO)[C@H]1O	59134772	STGXGJRRAJKJRG-KCDKBNATSA-N	164.157	-1.928	0	1	AAAF	in-man
OC1(C2(O)NN2)NN1	238735549	MBBWGRZMJKXVAT-UHFFFAOYSA-N	118.096	-3.506	0	1	AAAF	
O[C@H]1[C@@H]2N[C@H](O)C[C@]2(O)[C@H](O)[C@@H]1O	2356353104	IFQPCHMKFVCTDW-HYBKHIPXSA-N	191.183	-3.506	0	1	AAAF	
NC1=Nc2nc[nH]c2[C@@H](N)N1	27425831	VMBIKMLKDBHIRB-VKHMYHEASA-N	152.161	-1.084	0	1	AAAF	in-vitro
OCC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O	28761133	QFYQIWDMMSKNFF-CEDNOLFGSA-N	194.183	-3.587	0	1	AAAF	
N=C[C@H](O)[C@@H](O)CO	535384781	VFIFPXVHDFWGQO-IMJSIDKUSA-N	119.120	-1.650	0	1	AAAF	in-vitro
N=CN[C@H](CO)C(=O)O	69488523	SMJKXEGZUFSNIB-GSVOUGTGSA-N	132.119	-1.371	0	1	AAAF	endogenous,in-vitro
O=C(O)[C@H]1CNC[C@@H](O)[C@H](O)[C@H]1O	1857535385	LHIDSXCGDHQNHU-FSIIMWSLSA-N	191.183	-2.627	0	1	AAAF	
CN[C@H]1[C@H](C)O[C@H](O)[C@@H](O)[C@@]1(C)O	238745673	GVACBANLCHJKNH-RLMOJYMMSA-N	191.227	-1.577	0	1	AAAF	
OC[C@@H]1C[C@@H]2NC[C@]1(O)[C@@H](O)[C@@H]2O	137128504	KVZFAJCKXADJGT-YOWKYNACSA-N	189.211	-2.577	0	1	AAAF	
N/C(C(=O)O)=C(\CO)[C@@H]1CO1	103524206	YMRVZAJPNVCTTL-MXFQXMHVSA-N	159.141	-1.325	0	1	AAAF	in-vitro
C[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287215	VUWMDLRKEQUSPZ-GKHCUFPYSA-N	178.184	-2.151	0	1	AAAF	
O=[N+]([O-])N1CN[C@H](O)N[C@H]1O	33913826	JMWWDTMNMNLJEV-STHAYSLISA-N	164.121	-2.818	0	1	AAAF	in-vitro
NS(N)=O	535363000	RGKBHCHHMKMETO-UHFFFAOYSA-N	80.112	-1.518	0	1	AAAF	in-vitro
C[C@H]1O[C@H](O)CC[C@]1(O)C(=O)CO	238753164	RABYLBGHKVCGLZ-MHSYXAOVSA-N	190.195	-1.204	0	1	AAAF	
OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=C(O)O	69488933	PSSJUMRQAZHFJA-BXXZVTAOSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
CC(=O)[C@@]1(O)OC[C@@H](O)[C@@H]1O	95617998	DTUGXZBPWDHASD-NGJCXOISSA-N	162.141	-1.984	0	1	AAAF	endogenous,in-man
OC[C@H](O)CO[B-](O)(O)O	196075144	KLKDDPLTQSQDLA-VKHMYHEASA-N	152.919	-3.231	0	1	AAAF	in-vitro
C[C@@H](O)[C@H](O)[C@@H](O)CC(=O)O	14810869	GANHVRLFUFUPED-IWGUZYHVSA-N	164.157	-1.436	0	1	AAAF	
N=C(CP(=O)(O)O)NCC(=O)O	25978973	PJTLWMQGQOBZDB-UHFFFAOYSA-N	196.099	-1.184	0	1	AAAF	
OCC1=C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	53684165	PJPGMULJEYSZBS-VWDOSNQTSA-N	176.168	-2.638	0	1	AAAF	in-vivo
O=C(O)[C@H](O)[C@H](O)[C@H](O)CF	2356794169	KYSLBCRHXBZYKG-BXXZVTAOSA-N	168.120	-1.877	0	1	AAAF	
C[C@@H]1O[C@@H]2OC(=O)[C@@]1(O)[C@@H]2O	14412040	RNFXPQQXRRMSMS-FXZYUFNSSA-N	160.125	-1.620	0	1	AAAF	
O=C1N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O1	17217075	JHLJBMKXTOOGCW-RSJOWCBRSA-N	175.140	-1.827	0	1	AAAF	
O[C@@H]1C[C@H]2CC[C@](O)(N2)[C@@H]1O	4098891	XOCBOVUINUHZJA-DBRKOABJSA-N	159.185	-1.448	0	1	AAAF	in-man
C=C1NC(=O)C(CC(=O)O)=C(N)N1	957698453	WPAIAFQLNARGIL-UHFFFAOYSA-N	183.167	-1.178	0	1	AAAF	
N[C@@H](CO[P@](N)(=O)O)C(=O)O	58649428	MSLTYEXLEBVFLN-REOHCLBHSA-N	184.088	-1.526	0	1	AAAF	in-vitro
C[C@H]1C[C@@](O)(CN)[C@H](O)[C@H](O)[C@@H]1O	36351345	FAIIHANQIVWLPA-SLBCVNJHSA-N	191.227	-2.201	0	1	AAAF	
N[C@@H](C(=O)O)C(=O)OS(=O)(=O)O	12502550	RZIKAUMRZOEFET-SFOWXEAESA-N	199.140	-2.256	0	1	AAAF	in-vivo
C[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40472458	VUWMDLRKEQUSPZ-VOQCIKJUSA-N	178.184	-2.151	0	1	AAAF	
CC[C@H]1O[C@H](O)[C@H](O)[C@H]1O	48999074	ZQDDMFCVRKBPNV-MOJAZDJTSA-N	148.158	-1.165	0	1	AAAF	
C[C@H]1C[C@@](O)(CN)[C@@H](O)[C@@H](O)[C@@H]1O	27858099	FAIIHANQIVWLPA-GWVFRZDISA-N	191.227	-2.201	0	1	AAAF	
C[C@H](O)[C@@H](O)[C@H](O)C(O)=C(O)O	69488902	VEGHFCHTGUOESH-NUNKFHFFSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
C[C@@H]1C[C@@]2(O)[C@@H](N1)[C@@H](O)[C@@H](O)[C@H]2O	2356402756	PLPHCVHEYFTFOF-PSGKDBJXSA-N	189.211	-2.436	0	1	AAAF	
O=C(O)[C@]1(CO)NC[C@H](F)[C@H]1O	1772572315	UQLJOYFUDGYOIJ-MRKVFDINSA-N	179.147	-1.896	0	1	AAAF	
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	16052237	KYIOVQZVBFQNEB-QTBDOELSSA-N	178.140	-2.448	0	1	AAAF	in-vitro
C[C@H]1O[C@H](O)[C@H](O)[C@@H](N(C)C)[C@H]1O	87528455	DIOQKPOBSJVSJS-HNEXDWKRSA-N	191.227	-1.625	0	1	AAAF	in-vitro
C[C@@H](O)[C@H](N)C(=O)NC=C(O)O	100388196	CTAPYGCYBLUYFY-WUJLRWPWSA-N	176.172	-1.274	0	1	AAAF	endogenous,in-vitro
CO[C@H]1[C@@H](N)[C@@H](O)[C@@H](C)O[C@H]1O	2356456462	FEGXPZVEEFHCLD-PFCGLBSHSA-N	177.200	-1.573	0	1	AAAF	
N[C@@H](OP(=O)(O)O)C(=O)O	9970438	WAOSMHXGNYKMCF-SFOWXEAESA-N	171.045	-1.535	0	1	AAAF	
C[S@@](=O)[C@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O	83922221	ZJFKRRRXLLAUHQ-JFVAHPSSSA-N	195.240	-2.843	0	1	AAAF	in-vitro
C[C@@H]1NC[C@@H](CO)[C@@H](O)[C@H]1O	36323523	NZPKJUPKMZLFQP-ZTYPAOSTSA-N	161.201	-1.692	0	1	AAAF	
C[n+]1c(N)c2[nH]cnc2[nH]c1=O	238772673	RYXNQXCPVBFUMN-UHFFFAOYSA-O	166.164	-1.342	0	1	AAAF	
OC=C1O[C@H](CO)[C@H](O)[C@@H]1O	2356463602	FZRJRIPXNVGOHZ-PBXRRBTRSA-N	162.141	-1.501	0	1	AAAF	
OC[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@@H]1O	6753365	UBWUHZBLCOLWME-RYRJNEICSA-N	194.183	-3.179	0	1	AAAF	
O=C1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O	202244429	BSPZKKBWTBYQOH-XZIMBLGRSA-N	162.097	-2.282	0	1	AAAF	endogenous,in-vitro
O[C@H]1[C@@H](O)[C@@]23CC[C@H]2N[C@H]3[C@H]1O	2356449540	PUQUORHKCFEMBR-VOUCJTRVSA-N	171.196	-1.797	0	1	AAAF	
C[C@H](O)[C@](C)(O)[C@@H](O)[C@H](O)CO	2356522343	DWGVWIZCOOIFCD-VZFHVOOUSA-N	180.200	-2.168	0	1	AAAF	
OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@H]1O	100079057	ZCXUVYAZINUVJD-WFYZEEFCSA-N	181.150	-2.244	0	1	AAAF	in-vitro
N[C@@H]1N=C(O)c2nc(CO)cnc2N1	113108510	QCNSIKIMRANBNF-ZETCQYMHSA-N	195.182	-1.059	0	1	AAAF	
O=C(O)C/C=C1\NNC(=O)NC1=O	958575157	ZTDMDIHRZLXNPG-IWQZZHSRSA-N	185.139	-1.311	0	1	AAAF	
O=P(O)(O)OC[C@H]1NCC[C@@H]1O	6613563	MEWWGEMXBXQSAB-UHNVWZDZSA-N	197.127	-1.182	0	1	AAAF	in-vitro
O=C(O)[C@H]1OC(=O)[C@H](O)[C@H](O)[C@@H]1O	104860945	YLKFQNUGXOLRNI-XHGCLVTGSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
NC1=NC(=O)[C@@H]2N=CN[C@@H]2C(=O)N1	27426127	XBKUWONDNKLFQO-WSOKHJQSSA-N	181.155	-2.674	0	1	AAAF	
N[C@H]1[C@@H](CO)O[C@H]2OCCCO[C@@H]12	238760128	SPEWJLQOEIFOJI-VGRMVHKJSA-N	189.211	-1.164	0	1	AAAF	
O=C1N[C@H]2OC[C@@H](O)[C@H](O1)[C@@H]2O	195515118	YYNLEEABUQRBLL-STGXQOJASA-N	175.140	-1.827	0	1	AAAF	
C[C@H]1O[C@H](O)[C@@H](N)[C@@H](O)[C@@H]1N	14965591	LEJHBBPEPOZERQ-PQMKYFCFSA-N	162.189	-2.261	0	1	AAAF	
C[C@@H]1N[C@H](CO)C(=O)[C@H](O)[C@@H]1O	169717076	YNEMXMQKOXOPAM-TWLZVZROSA-N	175.184	-2.370	0	1	AAAF	
OCC[C@H](O)C(O)[C@H](O)CCO	33829894	TVXBFESIOXBWNM-MEKDEQNOSA-N	180.200	-2.166	0	1	AAAF	biogenic,in-vitro
NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40447466	CGHLMFMBMIQDFZ-ZVPSTABDSA-N	193.199	-3.213	0	1	AAAF	
C[C@@H](O)[C@@H](N)CCCNC(=N)N	6468923	SWSXAPDUHMOBQP-RITPCOANSA-N	174.248	-1.042	0	1	AAAF	in-vitro
Cn1c(N)c2[nH]c(=O)n(C)c2nc1=O	64485773	KGPUFODTNGATQW-UHFFFAOYSA-N	195.182	-1.458	0	1	AAAF	
C[S@@](=O)C=CC(=O)NCCO	2356448662	LBGAGBWSXXFWGZ-LLVKDONJSA-N	177.225	-1.013	0	1	AAAF	
CN1C(=O)c2nc(O)[nH]c2N[C@@H]1O	28136068	RDNVXVMWBKBVDY-LURJTMIESA-N	184.155	-1.111	0	1	AAAF	
CC(=O)N1C(=O)C(=O)N(C(C)=O)C1=O	2491487	DWTPSNLJCUREIA-UHFFFAOYSA-N	198.134	-1.130	0	1	AAAF	
O[C@H]1CO[C@@H](F)[C@@H](O)[C@H]1O	34317724	WHVNYMMWPUHYES-NEEWWZBLSA-N	152.121	-1.605	0	1	AAAF	in-vitro
OC[C@]1(F)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	98208694	YQZCKDSOGGIGPL-DVKNGEFBSA-N	198.146	-2.924	0	1	AAAF	in-vitro
O=C1[C@@H](O)[C@H]([C@@H](O)CO)O[C@H]1O	34762282	MTSKWRIATJSKFJ-YELPUOMLSA-N	178.140	-3.013	0	1	AAAF	in-vitro
CN1C(=O)c2c([n+](C)cn2C)N[C@@H]1N	40980872	OEPQHMQNEMMUFC-QMMMGPOBSA-O	196.234	-1.411	0	1	AAAF	
NC(=O)CC(NC(N)=O)=C(O)O	69488635	BSDIANUEKVRIFY-UHFFFAOYSA-N	175.144	-1.185	0	1	AAAF	endogenous,in-vitro
NC[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26830814	CGHLMFMBMIQDFZ-UOYQFSTFSA-N	193.199	-3.213	0	1	AAAF	
N[C@@H](C[S@@](=O)OO)C(=O)O	263621242	XWVCSZNIYHRFRC-HWEYBBGXSA-N	169.158	-1.448	0	1	AAAF	in-vitro
Cn1cnc(=O)c2c1n(C)c(=O)n2C	14683715	NWCPBHZYJHWSEL-UHFFFAOYSA-N	194.194	-1.029	0	1	AAAF	
NC1=NC(=O)[C@H]2NC(=S)N=C2N1	53244625	QZACDTSNHPJXQC-SFOWXEAESA-N	183.196	-1.914	0	1	AAAF	
N=CN[C@H](CC(N)=O)C(=O)O	69488479	MQTSRCPHCGNGDZ-GSVOUGTGSA-N	159.145	-1.488	0	1	AAAF	endogenous,in-vitro
N=CN[C@@H](CC(N)=O)C(=O)O	69488482	MQTSRCPHCGNGDZ-VKHMYHEASA-N	159.145	-1.488	0	1	AAAF	endogenous,in-vitro
COC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O	18268580	DSCFFEYYQKSRSV-MVWKSXLKSA-N	194.183	-3.181	0	1	AAAF	biogenic,in-vitro
C[C@H]1CN(C)C2=NC(N)=NC(=O)[C@@H]2N1	96282722	LGFJIGWZXJOMTQ-CRCLSJGQSA-N	195.226	-1.468	0	1	AAAF	
C[C@H]1C[C@](O)(CN)[C@@H](O)[C@@H](O)[C@@H]1O	27858113	FAIIHANQIVWLPA-BJNUKLAGSA-N	191.227	-2.201	0	1	AAAF	
NCC=C1O[C@H]2CC(=O)N2[C@H]1C(=O)O	2356742557	GQHALSXZONOXGJ-NKWVEPMBSA-N	198.178	-1.129	0	1	AAAF	
NCC=C1O[C@H]2CC(=O)N2[C@@H]1C(=O)O	2356742556	GQHALSXZONOXGJ-BQBZGAKWSA-N	198.178	-1.129	0	1	AAAF	
N[C@@H](CC(=O)O)[C@H](O)[C@@H](O)C(=O)O	28771209	GMFTYGDOHNHTPL-MDZRLIFHSA-N	193.155	-2.405	0	1	AAAF	
O=C(O)[C@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O	104860950	YLKFQNUGXOLRNI-HTVIOJJOSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
CN(C)c1nnc2nncn2n1	653829344	HOTMDXCJBPBGJD-UHFFFAOYSA-N	165.160	-1.020	0	1	AAAF	
C[C@H]1NC[C@H](O)C1=O	169717081	NSDLOABWWPNEIU-DMTCNVIQSA-N	115.132	-1.092	0	1	AAAF	
NC1=NC(=O)[C@H]2NC(=O)CN=C2N1	230569728	WBZKQFAVPDYTLF-VKHMYHEASA-N	181.155	-2.672	0	1	AAAF	in-vitro
C[C@@H]1C(=O)N2N=CN(C)C2=[N+](C)C1=O	28264150	XHFXLUAJNNOUGS-YFKPBYRVSA-N	195.202	-1.122	0	1	AAAF	
N[C@H](CC(=O)O)C(=O)NC=C(O)O	69486520	VYGNOHWYEXSPQG-GSVOUGTGSA-N	190.155	-1.181	0	1	AAAF	endogenous,in-vitro
O=C(O)[C@@H](O)[C@H](O)C(O)=C(O)O	100389640	GHKQVVAQARCHEO-LWMBPPNESA-N	180.112	-1.364	0	1	AAAF	endogenous,in-vitro
CC[C@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	263637702	OVTQXBCQCDNWMJ-ZYNSJIGGSA-N	178.184	-1.804	0	1	AAAF	
C[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@H]1O	26574470	PTEOOBZJCIANPX-HGVZOGFYSA-N	147.174	-1.954	0	1	AAAF	
O[C@@H]1[C@H](O)C[C@H]2N[C@@H]1C[C@H]2O	13375119	MOPMNYGCKDMKSI-GKHCUFPYSA-N	159.185	-1.797	0	1	AAAF	
CC(O)(O)OC[C@H](N)C(=O)O	58638475	DALCJGCDZOPHKZ-VKHMYHEASA-N	165.145	-1.927	0	1	AAAF	in-vitro
O=C(O)N[C@H]1NC(=O)NC1=O	15121709	ZVPZUQFSFYTXRC-PVQJCKRUSA-N	159.101	-1.581	0	1	AAAF	biogenic,in-vitro
CC(=O)N[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	70719768	KLIRLWOKZHPACQ-JWXFUTCRSA-N	190.199	-2.866	0	1	AAAF	
OCC1(CO)[C@@H](O)C2CCN1CC2	2028173	DUCZTSWDCHMOFG-QMMMGPOBSA-N	187.239	-1.204	0	1	AAAF	
CC(=O)N1C[C@@H](O)[C@H](O)[C@H]1CO	167853048	XDOMDUAGAGUPQX-FSDSQADBSA-N	175.184	-2.069	0	1	AAAF	
C[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356601272	PZODEECXPHBZCU-GAMYMIBYSA-N	194.183	-2.833	0	1	AAAF	
OC=C1O[C@H](CO)[C@@H](O)[C@@H]1O	2356463600	FZRJRIPXNVGOHZ-HSUXUTPPSA-N	162.141	-1.501	0	1	AAAF	
O=C(O)[C@H](O)[C@H](O)[C@@H](O)CF	2356794171	KYSLBCRHXBZYKG-PZGQECOJSA-N	168.120	-1.877	0	1	AAAF	
OC[C@H]1N[C@H](O)C[C@@H](O)[C@@H]1O	28655191	BTEHIRWQUADKFP-KVTDHHQDSA-N	163.173	-2.619	0	1	AAAF	
C[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO	24990681	DUZROZVFCQUFGS-BNHYGAARSA-N	178.184	-1.945	0	1	AAAF	in-vitro
O=C1N[C@@H]2OCCC[C@@H]1NC2=O	100978971	FDWRTNSHSBAADB-MHTLYPKNSA-N	170.168	-1.263	0	1	AAAF	
CC(=O)[N+]1=C[C@@H]([C@@H](O)CO)OC1=O	2356866806	WHNRTHNQZOJHAK-WDSKDSINSA-N	188.159	-1.512	0	1	AAAF	
N[C@@H]1[C@H](O)[C@H](O)C[C@@H](N)[C@H]1O	59206771	FEKVBGUMJMUMFQ-VFUOTHLCSA-N	162.189	-2.873	0	1	AAAF	in-vitro
CN(CCO)c1nc(N)cc(=O)[nH]1	17218695	OHTCZUMRAMZRFE-UHFFFAOYSA-N	184.199	-1.219	0	1	AAAF	
OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=C(O)O	69488940	PSSJUMRQAZHFJA-FLRLBIABSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
CC(=O)[N+]1=C[C@H]([C@H](O)CO)OC1=O	2356866805	WHNRTHNQZOJHAK-PHDIDXHHSA-N	188.159	-1.512	0	1	AAAF	
CC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O	238732629	OVTQXBCQCDNWMJ-ZVPSTABDSA-N	178.184	-1.804	0	1	AAAF	
C[n+]1c[nH]c2c1CN[C@H](C(=O)O)C2	238757309	AJCHFBDLHKOKOK-LURJTMIESA-O	182.203	-1.062	0	1	AAAF	
N[C@H](CC[C@@H](O)[C@H](N)CO)C(=O)O	2356790753	FYKBJIJHQDFVCI-HSUXUTPPSA-N	192.215	-2.141	0	1	AAAF	
OC1[C@@H](O)[C@H](O)C[C@@H](O)[C@H]1O	13600416	IMPKVMRTXBRHRB-RSVSWTKNSA-N	164.157	-2.805	0	1	AAAF	biogenic,in-vitro
O=C(O)CC[C@H](O)[C@H](O)C(=O)O	69480561	ZTXIVKBKOYCSAF-UCORVYFPSA-N	178.140	-1.342	0	1	AAAF	endogenous,in-vitro
O=C1O[C@@H]([C@H](O)CO)[C@H](O)C1=O	100203507	KRGQEOSDQHTZMX-KUCRYNDESA-N	176.124	-2.805	0	1	AAAF	in-vitro
C/N=c1\c(O)c(O)\c1=N/CCC(=O)O	27525204	PITJYODQSVNXOF-OZDSWYPASA-N	198.178	-1.121	0	1	AAAF	
CC[C@H](C)[C@@H](N)C(=O)N[C@@H](O)CO	2356794186	KZILVNGHVKGXTE-LYFYHCNISA-N	190.243	-1.213	0	1	AAAF	
CO[C@H]1[C@@H](N)[C@H](O)[C@@H](C)O[C@H]1O	2356456461	FEGXPZVEEFHCLD-IBISWUOJSA-N	177.200	-1.573	0	1	AAAF	
O=C(O)C1(O)NN1	238762377	NSLBOZPPOXVTGW-UHFFFAOYSA-N	104.065	-2.175	0	1	AAAF	
NC[C@@H](O)CC(=O)C(=O)O	13542157	ICMJZHFYQVZYQN-VKHMYHEASA-N	147.130	-1.650	0	1	AAAF	in-vitro
C[C@@H](N)C(=O)NC(CO)=C(O)O	100385841	VQMWMIQLTGMLTM-GSVOUGTGSA-N	176.172	-1.273	0	1	AAAF	endogenous,in-vitro
O[C@H]1CC[C@@H]2C[C@@H](O)[C@]1(O)N2	104355482	YOBNKFROEGVQPW-UCROKIRRSA-N	159.185	-1.448	0	1	AAAF	in-man
NC(=O)[C@H](C[C@H](N)C(=O)O)C(=O)O	33831449	IWLNMFOBCLVBRQ-HRFVKAFMSA-N	190.155	-2.026	0	1	AAAF	biogenic,in-vitro
C[C@@H](O)[C@H](O)[C@H](O)CC(=O)O	33820350	GANHVRLFUFUPED-KODRXGBYSA-N	164.157	-1.436	0	1	AAAF	
NC(=O)[C@H](O)NC=O	59207435	CPUGIKOMCZODEX-VKHMYHEASA-N	118.092	-2.464	0	1	AAAF	in-vitro
CON(O)CC(=O)NC=CC(=O)O	2356872488	YZHTZDBDPRMOAK-UHFFFAOYSA-N	190.155	-1.047	0	1	AAAF	
N[C@@H](C[C@H](O)[C@@H](O)C(=O)O)C(=O)O	5411368	JBSWBZYLSITDPT-YVZJFKFKSA-N	193.155	-2.405	0	1	AAAF	
O[C@H]1CN2[C@H](O)[C@@H](O)[C@H](O)[C@H]2[C@H]1O	5600632	DMJPCXQMRXENTO-WABJIWILSA-N	191.183	-3.554	0	1	AAAF	
O[C@H]1[C@H](O)[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1F	101601043	VODRCKPJKCHDJT-NIPYSYMMSA-N	184.138	-1.880	0	1	AAAF	
N=C1NN/C(=C/CCN)N1	958574788	GSQDWLALUYHSQX-DUXPYHPUSA-N	141.178	-1.191	0	1	AAAF	
N[C@H]1NC(=O)c2ncc(=O)[nH]c2N1	2356839702	LXEQIQKBJHCMHP-ZCFIWIBFSA-N	181.155	-1.833	0	1	AAAF	
OC[C@]12OC[C@H](O)[C@H]1O[B-](O)(O)O2	584905495	HLBKGCVZIOGTKY-VPENINKCSA-N	192.940	-3.098	0	1	AAAF	in-vitro
CC1=C(CO)[C@H](O)[C@H](O)[C@@H](O)[C@H]1N	2356787709	BPNNJABAUGSBLB-XAMCCFCMSA-N	189.211	-2.281	0	1	AAAF	
O=CNCNCCO	31862320	PYAUJHYBRZTYIA-UHFFFAOYSA-N	118.136	-1.728	0	1	AAAF	
CN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	7997232	AAKDPDFZMNYDLR-BNHYGAARSA-N	177.200	-2.625	0	1	AAAF	endogenous,in-man
C(=C/c1nnn[nH]1)\c1nnn[nH]1	9339797	OPWDRWSFUDWILJ-OWOJBTEDSA-N	164.132	-1.117	0	1	AAAF	
C[C@@H]1C(=O)O[C@H]1[C@H](O)CO	6003379	SKLYVWVURSIBBW-VPENINKCSA-N	146.142	-1.099	0	1	AAAF	
CC1=C[C@@H](N)[C@@H](O)[C@@H](O)[C@@H]1O	27853079	WZWBJSCSPMLHKQ-GBNDHIKLSA-N	159.185	-1.644	0	1	AAAF	
N=C[C@@H](O)[C@H](O)COP(=O)(O)O	1532497	PXPUXFCEGUOIKX-QWWZWVQMSA-N	199.099	-1.533	0	1	AAAF	in-vitro
C[C@@H](O)[C@@H](O)[C@H](O)CC(=O)O	33820352	GANHVRLFUFUPED-ZMIZWQJLSA-N	164.157	-1.436	0	1	AAAF	
O=C(O)C1=C[C@@H](O)[C@H](O)C(=O)C1	5834417	XNEFHYFPRJBTJF-XINAWCOVSA-N	172.136	-1.308	0	1	AAAF	biogenic,in-vitro
CC(=O)[N+]1=C[C@H]([C@@H](O)CO)OC1=O	2356866803	WHNRTHNQZOJHAK-NTSWFWBYSA-N	188.159	-1.512	0	1	AAAF	
CO[C@@H]1[C@H](O)[C@@H](O)O[C@H](C)[C@H]1O	2043151	OEKPKBBXXDGXNB-VEIUFWFVSA-N	178.184	-1.540	0	1	AAAF	
OC[C@]1(O)O[C@H](O)[C@@H](O)[C@H]1O	2356627747	VHELHFIRBYBIFN-QTBDOELSSA-N	166.129	-3.262	0	1	AAAF	
N[C@@H]1NCN=C2N=CN[C@@H]21	19320530	BIPWLBWPXSFBRG-QWWZWVQMSA-N	139.162	-1.770	0	1	AAAF	
N[C@H]1C=C(CO)C[C@@H](O)[C@@H]1O	12501086	BMZJPVSGERKRHP-RRKCRQDMSA-N	159.185	-1.642	0	1	AAAF	in-vivo
Cn1c(O)c2ncnnc2nc1=O	2356850056	PNVXSJNBSJTLGG-UHFFFAOYSA-N	179.139	-1.176	0	1	AAAF	
NCCCC[C@H](N)C(O)O	64746703	KAIAEVMOENBGKZ-YFKPBYRVSA-N	148.206	-1.247	0	1	AAAF	in-vitro
O=C1CNC(=O)[C@@]2(O)CCCN12	2356327600	DUAAASIVBNCCOM-ZETCQYMHSA-N	170.168	-1.573	0	1	AAAF	
CN1C(=O)c2nc(O)[nH]c2N[C@H]1O	28136074	RDNVXVMWBKBVDY-ZCFIWIBFSA-N	184.155	-1.111	0	1	AAAF	
NC(=O)/C=C/C(=O)NCCC(=O)O	27898197	DCQFXANSEFGKHS-OWOJBTEDSA-N	186.167	-1.381	0	1	AAAF	
NO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28525252	RHMWVNFRRRZAAQ-GNFDWLABSA-N	195.171	-3.323	0	1	AAAF	
N[C@@H](CS[C@@H](O)C(=O)O)C(=O)O	263620987	ROTCVIARKSMYOM-JLAZNSOCSA-N	195.196	-1.466	0	1	AAAF	in-vitro
OC[C@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO	1857767739	BFHXXVIKJYBTDF-LQOSVEJXSA-N	192.211	-2.310	0	1	AAAF	
O[C@H]1CO[C@@H](F)[C@@H](O)[C@@H]1O	34317726	WHVNYMMWPUHYES-SKNVOMKLSA-N	152.121	-1.605	0	1	AAAF	in-vitro
Cn1nnc(O)c1C[C@H](N)C(=O)O	653788050	TYIWZXWKUZWIIO-VKHMYHEASA-N	186.171	-1.525	0	1	AAAF	
CC[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	263637700	OVTQXBCQCDNWMJ-RRNSMKEASA-N	178.184	-1.804	0	1	AAAF	
N[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@]1(O)CO	40457127	FFHSAAAKCQFNFB-QBFJYBIGSA-N	179.172	-3.867	0	1	AAAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356674092	UGQUOHHDWLIZQM-JAIWFUSLSA-N	194.183	-2.567	0	1	AAAF	
CNC(N)NC	1632285	GSOAGBGDZZJNPV-UHFFFAOYSA-N	89.142	-1.333	0	1	AAAF	
OC[C@@H]1N[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	5975514	BGMYHTUCJVZIRP-RUTHBDMASA-N	179.172	-3.648	0	1	AAAF	in-vitro
OC[C@@]1(F)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	98208516	YQZCKDSOGGIGPL-VFUOTHLCSA-N	198.146	-2.924	0	1	AAAF	in-vitro
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	584905311	SWVTZDDSAFUTKS-DBTJYCMPSA-N	193.199	-3.621	0	1	AAAF	in-vitro
Cn1nc(C[C@H](N)C(=O)O)c(=O)[nH]1	653788008	INIGHNGDJJNUCU-VKHMYHEASA-N	186.171	-1.937	0	1	AAAF	
N[C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@H]1O	36243084	VDLOJRUTNRJDJO-PFCGLBSHSA-N	193.199	-3.477	0	1	AAAF	
CO[C@@]1(O)CCCC(O)(O)C1(O)O	70454917	PESWSJHPBPDMCD-LURJTMIESA-N	194.183	-2.133	0	1	AAAF	biogenic,in-vitro
O=C1CO[C@@](F)(CO)[C@@H](O)[C@@H]1O	95921363	VCJAHEOIRFFLTQ-SRQIZXRXSA-N	180.131	-2.034	0	1	AAAF	in-vitro
C[C@H](N)[C@@H]1N=CC(=O)N1CC(=O)O	103536732	BWZRMBUNAOJHOY-MHTLYPKNSA-N	185.183	-1.343	0	1	AAAF	in-vitro
Nc1[nH]c(O)c2ncnc-2[n+]1[O-]	103936822	GSPSEWYJIOBFRY-UHFFFAOYSA-N	167.128	-1.169	0	1	AAAF	
O=C1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	13513029	VYEGBDHSGHXOGT-WQNBZEEGSA-N	178.140	-3.626	0	1	AAAF	in-vitro
N[C@@H](CC(=O)O)C(=O)NC=C(O)O	69486523	VYGNOHWYEXSPQG-VKHMYHEASA-N	190.155	-1.181	0	1	AAAF	endogenous,in-vitro
OC1[C@H](O)[C@@H](O)C[C@@H](O)[C@H]1O	14684704	IMPKVMRTXBRHRB-CBPJZXOFSA-N	164.157	-2.805	0	1	AAAF	
NC1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	26577525	LZCRRHQKPAEPKL-WQNBZEEGSA-N	149.146	-3.229	0	1	AAAF	
C[C@@H]1C[C@@]2(O)[C@@H](N1)[C@H](O)[C@@H](O)[C@H]2O	2356402754	PLPHCVHEYFTFOF-CVBHLRHXSA-N	189.211	-2.436	0	1	AAAF	
O=C1[C@@H](NO)O[C@H](CO)[C@@H](O)[C@@H]1O	169721516	ROHLIKZMZHXCFQ-DFWBMZDPSA-N	193.155	-3.027	0	1	AAAF	
O=C(O)[C@H](O)N1[CH]NC=C1	2356807286	YTTWUDZZTGSTCX-BYPYZUCNSA-N	143.122	-1.115	0	1	AAAF	
C[C@@H](O)[C@H](O)[C@@H](O)C(O)=C(O)O	69488894	VEGHFCHTGUOESH-FLRLBIABSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
N[C@@H](CCN[C@@H](N)N=O)C(=O)O	224579625	SMBBVBHTFOBCOO-WVZVXSGGSA-N	176.176	-1.613	0	1	AAAF	
NC(=O)NC(=O)NC(=O)NC(N)=O	64624265	RVQZQLYGXXOJIM-UHFFFAOYSA-N	189.131	-1.847	0	1	AAAF	in-vitro
O=C1C(O)C(=O)[C@@H](O)C(O)[C@@H]1O	2356712296	XQCGHIBXRBNZFL-RJUBUQTDSA-N	176.124	-3.418	0	1	AAAF	
O[C@@H]1[C@@H](F)O[C@@H](O)[C@H](O)[C@H]1O	6523883	XKMGDFKROIEADD-CIOUUCGESA-N	168.120	-2.287	0	1	AAAF	in-vivo
CC(=CC(N)=O)C(N)=O	2356614785	HWYGBPPFPNZPGQ-UHFFFAOYSA-N	128.131	-1.097	0	1	AAAF	
N=C[C@@H](O)[C@H](O)CO	535384783	VFIFPXVHDFWGQO-QWWZWVQMSA-N	119.120	-1.650	0	1	AAAF	in-vitro
OC[C@@H]1CN[C@@H](CO)[C@@H](O)[C@H]1O	40511558	QOCWZLBXKJTSDM-ZTYPAOSTSA-N	177.200	-2.719	0	1	AAAF	
N[C@H]1C[C@@H](O)[C@@H](O)[C@@H](N)[C@@H]1O	59206770	FEKVBGUMJMUMFQ-DSOBHZJASA-N	162.189	-2.873	0	1	AAAF	in-vitro
C[C@@H]1S[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	26153904	QVIFEFBNURQVKR-BYIBVSMXSA-N	180.225	-1.477	0	1	AAAF	
O[C@H]1O[C@H](F)[C@@H](O)[C@H](O)[C@H]1O	33821561	XKMGDFKROIEADD-REJXVDBHSA-N	168.120	-2.287	0	1	AAAF	in-vivo
O=C1N[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O1	17218018	NGGRTAGJJCEQOG-RSJOWCBRSA-N	175.140	-1.827	0	1	AAAF	
O[C@H]1[C@H](O)[C@H]([C@@H](F)CF)O[C@H]1O	29403791	HKBKLGXMKCNNQI-GKFJPSPNSA-N	184.138	-1.267	0	1	AAAF	
C=C1N=C([C@H](C)N)N(CC(N)=O)C1=O	59206295	BZERNUNGDGOGBZ-BYPYZUCNSA-N	196.210	-1.427	0	1	AAAF	in-vitro
O[C@H]1[C@@H]2CC[C@@H](N2)[C@H](O)[C@@H]1O	238764809	SYOMWKCHPLIBRY-MLKOFDEISA-N	159.185	-1.797	0	1	AAAF	
N=C(CO)[C@@H]1OC(=O)[C@@H](O)[C@H]1O	535384755	SPJCNQDVYQSGSB-WISUUJSJSA-N	175.140	-2.354	0	1	AAAF	in-vitro
[N]NCC(=O)OC[C@H](N)C(=O)O	2356843737	NOTJNHXBNXWAMO-VKHMYHEASA-N	175.144	-2.485	0	1	AAAF	
NCC(=O)NC(CC(N)=O)=C(O)O	69486903	KLYBUVOUVJNZBE-UHFFFAOYSA-N	189.171	-1.778	0	1	AAAF	endogenous,in-vitro
O=C(O)[C@@H]1C[S@@](=O)CN1	146801460	YSCZZBSCMRACJK-KTCWOMIQSA-N	149.171	-1.251	0	1	AAAF	
OC[C@]1(O)O[C@H](O)[C@H](O)[C@H]1O	2356627746	VHELHFIRBYBIFN-MBMOQRBOSA-N	166.129	-3.262	0	1	AAAF	
O[C@H]1[C@H](O)[C@@H](O)[C@@H]2N[C@]1(O)CO2	101440895	YGDYCOACWDSCQW-DVKNGEFBSA-N	177.156	-3.283	0	1	AAAF	
O=C(O)[C@H](O)[C@@H](O)[C@H](O)CF	2356794170	KYSLBCRHXBZYKG-FLRLBIABSA-N	168.120	-1.877	0	1	AAAF	
C[C@@H]1C[C@@](O)(CN)[C@@H](O)[C@@H](O)[C@@H]1O	27858092	FAIIHANQIVWLPA-QQGCVABSSA-N	191.227	-2.201	0	1	AAAF	
CC(NC(=O)[C@@H](N)CO)=C(O)O	69487850	ZCDCEVDXTXMCFR-BYPYZUCNSA-N	176.172	-1.273	0	1	AAAF	endogenous,in-vitro
NC[C@@H](N)C(=O)N1CCNCC1	142944340	MQUKEAVTGRLXMP-ZCFIWIBFSA-N	172.232	-2.296	0	1	AAAF	
OC[C@@H](O)[C@H](O)C(O)=C(O)O	69488928	NUDSHLFPTGOOHW-GBXIJSLDSA-N	166.129	-1.456	0	1	AAAF	endogenous,in-vitro
C[C@H]1S[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	26574997	QVIFEFBNURQVKR-TVIMKVIFSA-N	180.225	-1.477	0	1	AAAF	
C1N[C@@H]2CN[C@H]1N2	40980760	ADTOVHJRTOIPHI-IMJSIDKUSA-N	99.137	-1.565	0	1	AAAF	
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N	2043157	RJKBJEZZABBYBA-QYESYBIKSA-N	163.173	-2.227	0	1	AAAF	in-vivo
C[C@@H](O)[C@@H](O)[C@@H](O)C(O)=C(O)O	69488888	VEGHFCHTGUOESH-BXXZVTAOSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
OC[C@@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O	5829920	CLVUFWXGNIFGNC-RYRJNEICSA-N	193.199	-3.606	0	1	AAAF	in-vivo
O=C1N[C@H](O)C(F)[C@@H](O)N1	95921359	DBCBOJHOXAJKHT-PWNYCUMCSA-N	150.109	-1.726	0	1	AAAF	in-vitro
O=C(O)[C@H](O)[C@@H](O)[C@@H](F)[C@@H](O)CO	238712253	OPDFEMUVZDUCJR-NEEWWZBLSA-N	198.146	-2.516	0	1	AAAF	
OC(O)[C@@H]1CNCC[C@@H]1O	82053444	DETZZSXALZNQKD-UHNVWZDZSA-N	147.174	-1.733	0	1	AAAF	
CSC1=N[C@H](C(N)=O)[C@@H](N)N1C	73310847	DRKDLJXEVBDUMO-IMJSIDKUSA-N	188.256	-1.211	0	1	AAAF	
OC[C@H]1O[C@@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O	100079033	ZCXUVYAZINUVJD-RCVQEXLNSA-N	181.150	-2.244	0	1	AAAF	in-vitro
O=[SH](=O)N1CCOCC1	150343353	UJGSPQGOMONRFJ-UHFFFAOYSA-N	151.187	-1.155	0	1	AAAF	in-vitro
OC[C@@H]1O[C@H](F)[C@@H](F)[C@@H](O)[C@@H]1O	12501898	YZRDPODBASCWCK-YJRYQGEOSA-N	184.138	-1.267	0	1	AAAF	
C=c1nnc2c(=C)[nH]oc1=2	2356283347	LURPXMQEYKRRHF-UHFFFAOYSA-N	135.126	-1.057	0	1	AAAF	
N[C@@H](CO)COC=C[C@@H](N)C(=O)O	2356706768	SLUXPOIDTZWGCG-NTSWFWBYSA-N	190.199	-1.752	0	1	AAAF	
OC1[C@@H](O)CNC[C@H]1O	2526475	RMCNETIHECSPMZ-NGQZWQHPSA-N	133.147	-2.328	0	1	AAAF	in-vitro,metabolite
CN[C@H]1[C@@H](O)[C@H](O)OC[C@]1(C)O	8242307	VXWORWYFOFDZLY-UCROKIRRSA-N	177.200	-1.965	0	1	AAAF	
NN[C@@H](N)NCCC[C@@H](N)C(=O)O	29557849	HZCIHNGXBUXRHZ-XINAWCOVSA-N	191.235	-2.526	0	1	AAAF	
C[C@@H](O)C(NC(=O)CN)=C(O)O	69486939	OHKPMLINJQJJDS-GSVOUGTGSA-N	176.172	-1.273	0	1	AAAF	endogenous,in-vitro
N=C1NN/C(=C\CC(=O)O)C(=O)N1N	958527465	VQXBGXLWHMOTPK-IWQZZHSRSA-N	199.170	-1.910	0	1	AAAF	
O=C1[C@@H](CO)CC[C@@H]1[C@@H](O)CO	238713883	QUSURBFVXBKINP-QYNIQEEDSA-N	174.196	-1.073	0	1	AAAF	
NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287171	CGHLMFMBMIQDFZ-TYDWOXHJSA-N	193.199	-3.213	0	1	AAAF	
C[C@@H]1NC[C@@H](O)C1=O	169717078	NSDLOABWWPNEIU-IUYQGCFVSA-N	115.132	-1.092	0	1	AAAF	
COC(=O)[C@@H]1C=NN[C@H]1C(=O)OC	5813105	NTPCABROFYITJE-RFZPGFLSSA-N	186.167	-1.094	0	1	AAAF	
O=C1O[C@H]([C@H](O)CO)[C@H](O)C1=O	100203499	KRGQEOSDQHTZMX-PAKKCRSFSA-N	176.124	-2.805	0	1	AAAF	in-vitro
O=C1[C@@H]2CNC[C@@H]2C(=O)N1CCCO	49113413	ZPCZLSGARDFZFM-KNVOCYPGSA-N	198.222	-1.427	0	1	AAAF	
O=C1O[C@@H]2[C@H](O)[C@@H]1O[C@H](O)[C@@H]2O	100035134	NNKCVJYUFBVOMM-FOJGRBBPSA-N	176.124	-2.649	0	1	AAAF	
Cn1nc(CCN)c(=O)[nH]1	1857766629	LPIJIACLYZMYHD-UHFFFAOYSA-N	142.162	-1.390	0	1	AAAF	
N[C@H]1C[C@@H](N)[C@@H](O)C(O)[C@@H]1O	1583317	DTFAJAKTSMLKAT-CBPJZXOFSA-N	162.189	-2.873	0	1	AAAF	in-vitro
C[PH](O)(O)C(=O)C[C@H](N)C(=O)O	169692561	RDDONYQGGHSQBX-VKHMYHEASA-N	197.127	-1.491	0	1	AAAF	
CCOC(=CC(N)=O)C(N)=O	2356529812	SXWIADJWGHSCJL-UHFFFAOYSA-N	158.157	-1.123	0	1	AAAF	
O=C(O)[C@@H]1C[S@](=O)CN1	146801855	YSCZZBSCMRACJK-ZQEGFCFDSA-N	149.171	-1.251	0	1	AAAF	
NN[C]1NC(NN)=C(F)C(N)=C1F	2356844848	FFFDSNDBVLXFSD-UHFFFAOYSA-N	191.165	-1.716	0	1	AAAF	
O=C(O)CC(=O)[C@@H](O)[C@H](O)CO	1529793	CNLFCQPCBQQMHK-INEUFUBQSA-N	178.140	-2.256	0	1	AAAF	in-vitro,metabolite
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N	73402462	XHDMMHGPVFQYSU-AZGQCCRYSA-N	163.173	-1.962	0	1	AAAF	
O=C(O)[C@@H]1OC[C@H](F)[C@@H](O)[C@@H]1O	95921357	KRAJNEOUENOZDR-SKNVOMKLSA-N	180.131	-1.470	0	1	AAAF	in-vitro
N[C@@H]1CC(=O)N(CC(=O)O)C1=O	6293272	DXYLVSIXCGPUHP-GSVOUGTGSA-N	172.140	-1.843	0	1	AAAF	in-vitro
NC(=O)[C@@H]1N=CN=C1N	49642695	PYNDTGFTPOZGRW-UWTATZPHSA-N	126.119	-1.761	0	1	AAAF	in-vitro
O=C(O)[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O	98208971	LDVYRSUUUDDWHG-LVBGKUAWSA-N	196.130	-2.152	0	1	AAAF	in-vitro
NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287191	CGHLMFMBMIQDFZ-GKHCUFPYSA-N	193.199	-3.213	0	1	AAAF	
N[C@H]1C=C(CO)C[C@H](O)[C@H]1O	33821184	BMZJPVSGERKRHP-ACZMJKKPSA-N	159.185	-1.642	0	1	AAAF	in-vivo
C[C@H]1O[C@H](O)[C@H](N)C[C@H]1N	238783743	WVRYUZLJBOBIFJ-KAZBKCHUSA-N	146.190	-1.232	0	1	AAAF	
O=C1CNC(=O)[C@]2(O)CCCN12	2356327599	DUAAASIVBNCCOM-SSDOTTSWSA-N	170.168	-1.573	0	1	AAAF	
C=c1nnc2[nH]oc(=C)c1=2	2356491265	FBWOQUDMIVQUKF-UHFFFAOYSA-N	135.126	-1.057	0	1	AAAF	
n1nnnnn1	263614930	YRBKSJIXFZPPGF-UHFFFAOYSA-N	84.042	-1.943	0	1	AAAF	in-vitro
O=C1[C@@H](O)[C@H](O)[C@H](O)CN1CCO	40827678	MBGGPRYWVLDPIW-PBXRRBTRSA-N	191.183	-3.096	0	1	AAAF	
O[C@@H]1[C@H](O)[C@@H]2N[C@@H]3C[C@H](O)[C@]32[C@H]1O	2356775904	PKBCJIBJRXGYOM-STJXKORESA-N	187.195	-2.826	0	1	AAAF	
OCC[C@@]1(O)[C@@H](O)CNC[C@H]1O	299833826	IUTXEDRZJXTZSN-ZMONIFLSSA-N	177.200	-2.575	0	1	AAAF	
CO[C@H]1O[C@@H](CO)C[C@H](O)[C@@H]1O	35645168	ARNZRNVPEASSLV-BWBBJGPYSA-N	178.184	-1.538	0	1	AAAF	
O=C(O)[C@H](O)COS(=O)(=O)O	13532377	WBBSXOGBMVRPSH-UWTATZPHSA-N	186.141	-1.749	0	1	AAAF	in-vitro
OC[C@H](O)[C@H](O)C(O)=C(O)O	100389677	NUDSHLFPTGOOHW-HRFVKAFMSA-N	166.129	-1.456	0	1	AAAF	endogenous,in-vitro
Nc1cc[nH]c(=O)[n+]1CCO	100193071	ZAGKTYWNXIFDQK-UHFFFAOYSA-O	156.165	-1.763	0	1	AAAF	in-vitro
NC1=NC=N[C@H]2[C@@H]1C=NN2CCO	169362868	IPPZBRZCNDNUHX-IYSWYEEDSA-N	181.199	-1.379	0	1	AAAF	
C=C1N=C([C@@H](C)N)N(CC(N)=O)C1=O	59206296	BZERNUNGDGOGBZ-SCSAIBSYSA-N	196.210	-1.427	0	1	AAAF	in-vitro
CCOC(=O)CNC(=O)NC(=N)N	473146755	DCKFIZRNSKTPKS-UHFFFAOYSA-N	188.187	-1.258	0	1	AAAF	
N=CN[C@@H](CO)C(=O)O	69488524	SMJKXEGZUFSNIB-VKHMYHEASA-N	132.119	-1.371	0	1	AAAF	endogenous,in-vitro
OC[C@@H]1O[C@@H](CO)[C@H](O)C(O)[C@@H]1O	6753389	UBWUHZBLCOLWME-GMOKDWPVSA-N	194.183	-3.179	0	1	AAAF	
NC(=O)C[C@H](N)N=O	957756651	FPWGTACCZGLVOD-UWTATZPHSA-N	117.108	-1.087	0	1	AAAF	
C[C@H](O)NC[C@H]1NC[C@@H](O)[C@@H]1O	26503975	ILPLXBQAXZPQTP-BDVNFPICSA-N	176.216	-2.392	0	1	AAAF	
N[C@@H]1C[C@@H](N)[C@@H](O)C(O)[C@H]1O	5125110	DTFAJAKTSMLKAT-RSVSWTKNSA-N	162.189	-2.873	0	1	AAAF	in-vitro
C[C@@H]1CNC(=O)[C@](C)(O)[C@H]1O	25967903	GCEBLCXMIQQHRT-JCGDXUMPSA-N	159.185	-1.136	0	1	AAAF	
O[C@H]1[C@H](O)[C@@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O	103014711	PDTJJYSBSOKEOY-KSGQZFHJSA-N	181.150	-2.857	0	1	AAAF	
O[C@H]1CN[C@@H](O)[C@@H](O)[C@H]1O	39293135	ZLCITKRJBDSPOZ-FCAWWPLPSA-N	149.146	-3.009	0	1	AAAF	in-vivo
O=C(O)c1cc(P(=O)(O)O)n[nH]1	169336182	GFFKGJJZYZDPJN-UHFFFAOYSA-N	192.067	-1.089	0	1	AAAF	
Cn1nnc(O)c1C[C@@H](N)C(=O)O	653788049	TYIWZXWKUZWIIO-GSVOUGTGSA-N	186.171	-1.525	0	1	AAAF	
C[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356601274	PZODEECXPHBZCU-NLZQRBTFSA-N	194.183	-2.833	0	1	AAAF	
O[C@H]1C[C@H](O)[C@]2(O)N[C@H]1C[C@H]2O	13375112	DJTRTWALNSXKOG-ZYNSJIGGSA-N	175.184	-2.477	0	1	AAAF	endogenous,in-man
N[C@H]1Nc2nc[nH]c2S(=O)(=O)N1	27643563	CAKYDPMFJOFGPK-BYPYZUCNSA-N	189.200	-1.644	0	1	AAAF	
NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287185	CGHLMFMBMIQDFZ-CJZRUXIPSA-N	193.199	-3.213	0	1	AAAF	
OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=C(O)O	69488944	PSSJUMRQAZHFJA-JJYYJPOSSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
O=C1O[C@@H](C(=O)O)[C@H](O)[C@H]1O	409444249	BSPZKKBWTBYQOH-ADNNCPOWSA-N	162.097	-2.282	0	1	AAAF	endogenous,in-vitro
OC[C@@]12C[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O	584905452	ULOOKVKTDMQWTG-JMELQFKFSA-N	190.195	-2.558	0	1	AAAF	in-vitro
OC[C@H](O)[C@H](O)[C@H](O)C(O)=C(O)O	100389694	PSSJUMRQAZHFJA-HZLVTQRSSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
OC[C@@H](O)[C@@H](O)C(O)=C(O)O	100389672	NUDSHLFPTGOOHW-PWNYCUMCSA-N	166.129	-1.456	0	1	AAAF	endogenous,in-vitro
O=C1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	263621154	VYEGBDHSGHXOGT-JBKWNUIQSA-N	178.140	-3.626	0	1	AAAF	in-vitro
O=C1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	104860947	YLKFQNUGXOLRNI-CMPLKCRRSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
N=C(N)NCCC[C@@H](N)[C@@H](O)N=O	957772422	VGNBMTOMDDGETA-RFZPGFLSSA-N	189.219	-1.338	0	1	AAAF	
CN1C(=O)NN/C1=C\CN	958575091	RUAQFVICNUUXNA-DUXPYHPUSA-N	142.162	-1.054	0	1	AAAF	
O[C@H]1C[C@H](O)[C@]2(O)N[C@@H]1C[C@@H]2O	100824533	DJTRTWALNSXKOG-JAIWFUSLSA-N	175.184	-2.477	0	1	AAAF	endogenous,in-man
Cn1nc(C[C@@H](N)C(=O)O)c(=O)[nH]1	653788007	INIGHNGDJJNUCU-GSVOUGTGSA-N	186.171	-1.937	0	1	AAAF	
NC[C@H]1NC[C@H](O)[C@H](O)[C@H]1O	1857628817	BZJDIVJXNTYEOB-VANKVMQKSA-N	162.189	-3.000	0	1	AAAF	
N[C@H](CO)COC=C[C@@H](N)C(=O)O	2356706769	SLUXPOIDTZWGCG-PHDIDXHHSA-N	190.199	-1.752	0	1	AAAF	
OC[C@H]1O[C@H](NO)[C@@H](O)[C@@H](O)[C@@H]1O	17187628	KXJMZHQGEGAKAK-PQMKYFCFSA-N	195.171	-3.235	0	1	AAAF	
NC[C@H](CC(N)=O)C(=O)O	584905518	JNBAANABXDTZJY-VKHMYHEASA-N	146.146	-1.479	0	1	AAAF	in-vitro
NCCC/N=c1\c(O)c(O)c1=O	13603642	FMJXWUZHESOTCD-RUDMXATFSA-N	170.168	-1.417	0	1	AAAF	
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=N	535384815	ZALQYWCTVGIQEV-FSIIMWSLSA-N	163.173	-1.901	0	1	AAAF	in-vitro
OC[C@H]1N[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	5975497	BGMYHTUCJVZIRP-URLGYRAOSA-N	179.172	-3.648	0	1	AAAF	in-vitro
C[C@H]1OC(O)(O)[C@@H](O)[C@@H](O)[C@@H]1O	32139579	FTASEZNPRCSEAW-MBMOQRBOSA-N	180.156	-2.874	0	1	AAAF	
O=C(C[C@H](O)[C@@H](O)CO)C(O)O	59066875	CRNPVKXNKYLEEF-UCORVYFPSA-N	180.156	-3.030	0	1	AAAF	in-vitro
Cn1cnc2c(c1=O)n(C)c(=O)n2C	14683707	XWJJHUXHXCANGE-UHFFFAOYSA-N	194.194	-1.029	0	1	AAAF	
O=C(O)[C@@]1(O)C=C(F)[C@H](O)[C@@H](O)C1	12502604	DGZQZSSRYAJDAX-KZLJYQGOSA-N	192.142	-1.219	0	1	AAAF	in-vivo
CO[C@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	34191094	UAXFCDNRLADBDZ-KAZBKCHUSA-N	164.157	-1.928	0	1	AAAF	
O=C(O)C/C=C1/NNC(=O)NC1=O	958575156	ZTDMDIHRZLXNPG-HNQUOIGGSA-N	185.139	-1.311	0	1	AAAF	
CN[C@@H](N)NCCC[C@H](N)C(=O)O	29551061	SMONFGYPYKQOSJ-CAHLUQPWSA-N	190.247	-1.770	0	1	AAAF	
C[n+]1c(N)cc[nH]c1=O	100033918	UPHQQDZIRIHPHU-UHFFFAOYSA-O	126.139	-1.218	0	1	AAAF	in-vivo
C=c1[nH]c2c(=C)nnc=2o1	2356629825	RQGMVRBLONKNHA-UHFFFAOYSA-N	135.126	-1.057	0	1	AAAF	
C[C@]1([C@@H](O)CO)OC(=O)C(=O)[C@H]1O	12358617	YLXGFPHSTLHONC-JLEYCGRDSA-N	190.151	-2.415	0	1	AAAF	
C[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	40472461	VUWMDLRKEQUSPZ-IECVIRLLSA-N	178.184	-2.151	0	1	AAAF	
NCC/C=C1\NNC(=O)N1	958575133	UPQXIUDLQCEKAX-RQOWECAXSA-N	142.162	-1.006	0	1	AAAF	
N[C@@]1(CO)OC[C@@H](CO)[C@H]1O	86004236	QDIJCXQNFONUPZ-PBXRRBTRSA-N	163.173	-2.367	0	1	AAAF	
N[C@H]1[C@@H](CO)O[C@@H](O)[C@H]1O	13349494	CKTSPAXEVIBYFI-MGCNEYSASA-N	149.146	-2.616	0	1	AAAF	
C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287209	VUWMDLRKEQUSPZ-CJZRUXIPSA-N	178.184	-2.151	0	1	AAAF	
C[C@H]1NC[C@@H](CO)[C@@H](O)[C@H]1O	36323519	NZPKJUPKMZLFQP-JRTVQGFMSA-N	161.201	-1.692	0	1	AAAF	
C[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356601273	PZODEECXPHBZCU-HYBKHIPXSA-N	194.183	-2.833	0	1	AAAF	
N[C@@H](C=COC[C@H](N)CO)C(=O)O	2356706770	SLUXPOIDTZWGCG-RITPCOANSA-N	190.199	-1.752	0	1	AAAF	
O[C@@H]1[C@H](F)OC[C@@H](O)[C@@H]1O	34317725	WHVNYMMWPUHYES-MGCNEYSASA-N	152.121	-1.605	0	1	AAAF	in-vitro
O=C1C(=O)C(O)C(=O)C(=O)C1O	139125627	GQPHQLHUIDOQTA-UHFFFAOYSA-N	172.092	-3.002	0	1	AAAF	
O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(O)C[C@@H](O)N[C@H]12	2356353107	IFQPCHMKFVCTDW-ZGGPPPIHSA-N	191.183	-3.506	0	1	AAAF	
O=C(O)/C=C(/C(=O)O)[C@@H](O)C(=O)O	15529919	WUUVSJBKHXDKBS-ROFOPDMZSA-N	190.107	-1.473	0	1	AAAF	in-vivo
N[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	103197513	JXAOTICXQLILTC-PQRKRRIQSA-N	179.172	-3.868	0	1	AAAF	
C[PH](O)(O)CC(=O)CN	169686053	CLKFCXCQRLVUJX-UHFFFAOYSA-N	153.118	-1.292	0	1	AAAF	
C[C@@H]1CN(C)C2=NC(N)=NC(=O)[C@H]2N1	96282723	LGFJIGWZXJOMTQ-UHNVWZDZSA-N	195.226	-1.468	0	1	AAAF	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=N	535384813	ZALQYWCTVGIQEV-BGPJRJDNSA-N	163.173	-1.901	0	1	AAAF	in-vitro
CN1[C@@H]2CC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H]2O	12153489	GZDWTPRPLBRISA-QQGCVABSSA-N	189.211	-2.135	0	1	AAAF	endogenous,in-man
C=C1NNC(=S)N(N)C1=O	957884007	UOUWIUIKWVGTKP-UHFFFAOYSA-N	158.186	-1.405	0	1	AAAF	
O=[S@@]1C[C@@H]2O[C@H]1[C@@H](O)[C@H](O)[C@@H]2O	28654083	NIWZFHJFXCZIAL-CHCOZSSXSA-N	194.208	-2.444	0	1	AAAF	
BN1C[C@H](O)[C@H](NC)C1	2356652391	YZLOAOSYJXTEGK-UHNVWZDZSA-N	127.984	-2.201	0	1	AAAF	
CO[C@H]1[C@@H](O)O[C@@H](C)[C@@H](O)[C@@H]1O	12503976	YLAMTMNJXPWCQN-FHKSGDNWSA-N	178.184	-1.540	0	1	AAAF	endogenous,in-man
N[C@@H](CC(=O)O)[C@@H](O)[C@@H](O)C(=O)O	28771205	GMFTYGDOHNHTPL-PGIPBFRLSA-N	193.155	-2.405	0	1	AAAF	
CC(=O)[C@@]1(O)OC[C@H](O)[C@@H]1O	100772441	DTUGXZBPWDHASD-HCWXCVPCSA-N	162.141	-1.984	0	1	AAAF	endogenous,in-man
OC[C@@H]1NC[C@H](CO)[C@@H](O)[C@@H]1O	27657910	QOCWZLBXKJTSDM-XZBKPIIZSA-N	177.200	-2.719	0	1	AAAF	
C[C@@H]1O[C@@H](O)C[C@](C)(N)C1(O)O	98208811	ATGUYZRYRGIDLC-JKUQZMGJSA-N	177.200	-1.488	0	1	AAAF	in-vitro
O=C(O)[C@@H](O)C[C@H](O)[C@@H](O)C(=O)O	2046847	WZLURCXZSPTANB-YVZJFKFKSA-N	194.139	-2.372	0	1	AAAF	in-vivo
N[C@H]1C[C@@H](N)[C@@H](O)C(O)[C@H]1O	5125109	DTFAJAKTSMLKAT-VJTZZWJDSA-N	162.189	-2.873	0	1	AAAF	in-vitro
C[C@H](O)NC[C@H]1NC[C@@H](O)[C@H]1O	40688987	ILPLXBQAXZPQTP-WNJXEPBRSA-N	176.216	-2.392	0	1	AAAF	
NC(=O)Cc1[nH]c(N)c(C(N)=O)c1O	957942114	PTDFLOWONDGUQE-UHFFFAOYSA-N	198.182	-1.571	0	1	AAAF	
C=c1[nH]c2nnc(=C)c=2o1	2356772546	AUQPKZWAFKLKCN-UHFFFAOYSA-N	135.126	-1.057	0	1	AAAF	
O=C1C[C@@](O)(C(=O)O)C[C@H](O)[C@H]1O	12503980	WVMWZWGZRAXUBK-JLEYCGRDSA-N	190.151	-2.113	0	1	AAAF	in-vivo
OC[C@@H]1O[C@H](CO)[C@H](O)C(O)[C@H]1O	40471823	UBWUHZBLCOLWME-QDLFHSFASA-N	194.183	-3.179	0	1	AAAF	
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](N(C)C)[C@@H]1O	238760000	DIOQKPOBSJVSJS-SLBCVNJHSA-N	191.227	-1.625	0	1	AAAF	
C=CC(=O)N[C@@H](CCC(N)=O)C(N)=O	27199432	JMACLQNOGHFEEL-YFKPBYRVSA-N	199.210	-1.592	0	1	AAAF	
C[C@]12OC[C@H](O)[C@H]1OC(O)(O)O2	584904873	DWYHCBZDMFFVMX-VPENINKCSA-N	178.140	-1.895	0	1	AAAF	in-vitro
NC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	1532891	JXAOTICXQLILTC-UYSNGIAKSA-N	179.172	-3.868	0	1	AAAF	in-vitro
O=C(O)[C@@H](O)N1[CH]NC=C1	2356807287	YTTWUDZZTGSTCX-SCSAIBSYSA-N	143.122	-1.115	0	1	AAAF	
O=[S@]1C[C@@H]2O[C@H]1[C@@H](O)[C@H](O)[C@@H]2O	28654086	NIWZFHJFXCZIAL-QCDWYCACSA-N	194.208	-2.444	0	1	AAAF	
O=[N+]([O-])N1CN[C@H](O)N[C@@H]1O	33913824	JMWWDTMNMNLJEV-HRFVKAFMSA-N	164.121	-2.818	0	1	AAAF	in-vitro
O[C@@H]1O[C@@H]2CO[C@@H]([C@H]1O)[C@@H]2O	100053331	DCQFFOLNJVGHLW-QZABAPFNSA-N	162.141	-2.176	0	1	AAAF	
O[C@@H]1[C@H](F)OC[C@@H](O)[C@H]1O	34317727	WHVNYMMWPUHYES-SQOUGZDYSA-N	152.121	-1.605	0	1	AAAF	in-vitro
CN1C(=O)c2c([n+](C)cn2C)N[C@H]1N	40980870	OEPQHMQNEMMUFC-MRVPVSSYSA-O	196.234	-1.411	0	1	AAAF	
O=C1CO[C@](F)(CO)[C@@H](O)[C@@H]1O	95921361	VCJAHEOIRFFLTQ-NGJCXOISSA-N	180.131	-2.034	0	1	AAAF	in-vitro
O[C@H]1[C@@H](O)[C@@H]2N[C@](O)(C[C@@H]2O)[C@H]1O	104355489	GGOJRYWHKVYFQK-OUIVRQFQSA-N	191.183	-3.506	0	1	AAAF	in-man
N[C@@H](C=CONC=O)C(=O)O	2356443137	BICCALWGKRVQAV-BYPYZUCNSA-N	160.129	-1.410	0	1	AAAF	
CNC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2356707063	IEDTXFOUFNJDFC-FHKSGDNWSA-N	193.199	-2.994	0	1	AAAF	
O=C(O)[C@H](O)[C@H](O)C(O)=C(O)O	69488913	GHKQVVAQARCHEO-NHYDCYSISA-N	180.112	-1.364	0	1	AAAF	endogenous,in-vitro
O=C(O)[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O	98208972	LDVYRSUUUDDWHG-CLQWQSTFSA-N	196.130	-2.152	0	1	AAAF	in-vitro
OCC(CO)[C@H](O)CO	901033	BMQXZMXWGQFPBC-RXMQYKEDSA-N	136.147	-2.060	0	1	AAAF	in-vitro
NC/C=C1/NNC(=O)N1	958574983	QFOCFYWMMQMVJY-HNQUOIGGSA-N	128.135	-1.396	0	1	AAAF	
NCC=C1O[C@@H]2CC(=O)N2[C@H]1C(=O)O	2356742558	GQHALSXZONOXGJ-RNFRBKRXSA-N	198.178	-1.129	0	1	AAAF	
Nc1nc(N)[c-](NC=O)c(=O)n1	100190319	MFIUKRIIWIMTRU-UHFFFAOYSA-N	168.136	-1.712	0	1	AAAF	in-vitro
N=C(N)NCCCOB1OCCO1	169748482	QHANCKHXGBJANE-UHFFFAOYSA-N	187.008	-1.092	0	1	AAAF	in-vivo
OC[C@H]1O[C@H](CO)[C@H](O)C(O)[C@@H]1O	4134461	UBWUHZBLCOLWME-QTSLKERKSA-N	194.183	-3.179	0	1	AAAF	
O=C1[C@H](O)CN[C@@H]1CO	169727119	HUTOJDXDSOWYJA-QWWZWVQMSA-N	131.131	-2.120	0	1	AAAF	
N[C@@H]1[C@H](O)[C@@H](O)[C@H](C(O)O)O[C@H]1O	98209455	ZMSOBRHWUAXIKZ-PTPXTALPSA-N	195.171	-3.937	0	1	AAAF	in-vitro
C[n+]1c(N)[nH]ccc1=O	238751172	ZYHLLFLDVNJGOD-UHFFFAOYSA-O	126.139	-1.218	0	1	AAAF	
CO[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@@H]1O	1081240	SCBBSJMAPKXHAH-CQOGJGKDSA-N	194.183	-2.567	0	1	AAAF	
C[C@]1([C@H](O)CO)OC(=O)C(=O)[C@@H]1O	12358618	YLXGFPHSTLHONC-SYTVJDICSA-N	190.151	-2.415	0	1	AAAF	
O[C@H]1CN[C@H](O)[C@@H]1O	28819163	FNRDSSFSPPAIRA-PZGQECOJSA-N	119.120	-2.370	0	1	AAAF	
OCC(CO)[C@@H](O)CO	901034	BMQXZMXWGQFPBC-YFKPBYRVSA-N	136.147	-2.060	0	1	AAAF	in-vitro
NC1=NC=N[C@H]2[C@H]1C=NN2CCO	49933356	IPPZBRZCNDNUHX-CAHLUQPWSA-N	181.199	-1.379	0	1	AAAF	
OC[C@H]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	1857751332	BFHXXVIKJYBTDF-HNEXDWKRSA-N	192.211	-2.310	0	1	AAAF	
O=C(CCO)NC1=CC(=O)OC1	2356790752	FYESINSTVTVKDJ-UHFFFAOYSA-N	171.152	-1.074	0	1	AAAF	
C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40472455	VUWMDLRKEQUSPZ-PZRMXXKTSA-N	178.184	-2.151	0	1	AAAF	
O=C(O)[C@@]1(CO)NC[C@H](F)[C@H]1O	1772642990	UQLJOYFUDGYOIJ-RPDRRWSUSA-N	179.147	-1.896	0	1	AAAF	
C[C@H]1N[C@H](S(=O)(=O)O)[C@@H](O)[C@@H]1O	26568827	GZAASFSVJPEVPE-SQOUGZDYSA-N	197.212	-2.086	0	1	AAAF	
C[C@@H](O)[C@@H](N)C(=O)NC=C(O)O	100388187	CTAPYGCYBLUYFY-NQXXGFSBSA-N	176.172	-1.274	0	1	AAAF	endogenous,in-vitro
N=C(C=O)NCCC[C@H](N)C(=O)O	263620614	JPSGSOHVMKIFBG-YFKPBYRVSA-N	187.199	-1.056	0	1	AAAF	in-vitro
CN1C(=O)C=C[C@@H](N)C1=O	29786780	YCNDEFIHBIUVOO-SCSAIBSYSA-N	140.142	-1.132	0	1	AAAF	
O[C@@H]1C[C@]2(O)[C@H](O)[C@H](O)[C@H](O)[C@H]2N1	2356353105	IFQPCHMKFVCTDW-IPQSZEQASA-N	191.183	-3.506	0	1	AAAF	
CNC(=O)c1n[nH]n(C)c1=O	5699172	BFIGZILSEARKFK-UHFFFAOYSA-N	156.145	-1.532	0	1	AAAF	
NCC(=O)NC(CC(=O)O)=C(O)O	69486905	MEQOZTZHCMGBHM-UHFFFAOYSA-N	190.155	-1.179	0	1	AAAF	endogenous,in-vitro
C[C@@H]1N[C@@H](CO)C(=O)[C@H](O)[C@@H]1O	169717074	YNEMXMQKOXOPAM-MEOJTODESA-N	175.184	-2.370	0	1	AAAF	
C[C@H]1[C@@H](N)[C@@H](O)[C@H](O)[C@@H]1O	26574466	PTEOOBZJCIANPX-YDMGZANHSA-N	147.174	-1.954	0	1	AAAF	
CC[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	263637699	OVTQXBCQCDNWMJ-REQIZBSHSA-N	178.184	-1.804	0	1	AAAF	
N[C@@H](CO)[C@H](O)CC[C@@H](N)C(=O)O	2356790754	FYKBJIJHQDFVCI-NGJCXOISSA-N	192.215	-2.141	0	1	AAAF	
OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2SCCN21	31897733	DOSZPBXAKGQANN-GBNDHIKLSA-N	191.252	-1.542	0	1	AAAF	
CO[C@H]1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	100196493	DSCFFEYYQKSRSV-IVSUZDCBSA-N	194.183	-3.181	0	1	AAAF	in-vitro
NN[C@@H](N)NCCC[C@H](N)C(=O)O	29557855	HZCIHNGXBUXRHZ-NJGYIYPDSA-N	191.235	-2.526	0	1	AAAF	
OC[C@]1(O)O[C@H](O)[C@H](O)[C@@H]1O	2356627748	VHELHFIRBYBIFN-STGXQOJASA-N	166.129	-3.262	0	1	AAAF	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N	73402466	XHDMMHGPVFQYSU-UNTFVMJOSA-N	163.173	-1.962	0	1	AAAF	
O=C(O)[C@]1(CO)NC[C@@H](O)[C@H]1O	1772602755	XFLKWXKSLAVSRQ-ZMIZWQJLSA-N	177.156	-2.873	0	1	AAAF	
O=C1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O	17953096	VYEGBDHSGHXOGT-ZLIBEWLCSA-N	178.140	-3.626	0	1	AAAF	in-vitro
OC[C@H](O)[C@@H](O)C(O)=C(O)O	69488929	NUDSHLFPTGOOHW-STHAYSLISA-N	166.129	-1.456	0	1	AAAF	endogenous,in-vitro
OC1C(O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	100035580	CDAISMWEOUEBRE-GESPQVAWSA-N	180.156	-3.835	0	1	AAAF	
C=C1C=C(C(=O)O)NS(=O)(=O)N1	957936814	BEAFMINSZITDSR-UHFFFAOYSA-N	190.180	-1.094	0	1	AAAF	
N=C[PH](O)(O)CC[C@H](N)C(=O)O	169719035	QPCAVNHXMSLCRS-BYPYZUCNSA-N	196.143	-1.040	0	1	AAAF	
N=C1NN/C(=C/CC(=O)O)C(=O)N1N	958527464	VQXBGXLWHMOTPK-HNQUOIGGSA-N	199.170	-1.910	0	1	AAAF	
OC[C@H]1O[C@H](CO)[C@@H](O)C(O)[C@@H]1O	26825144	UBWUHZBLCOLWME-KVTDHHQDSA-N	194.183	-3.179	0	1	AAAF	
N[C@H](C[S@]([O])=O)C(=O)O	2356284820	GEAMCHVNTOUKJC-UWTATZPHSA-N	152.151	-1.508	0	1	AAAF	
N=CN[C@H](CCC(N)=O)C(=O)O	69488488	AXDZBAFSQIUZEH-SCSAIBSYSA-N	173.172	-1.098	0	1	AAAF	endogenous,in-vitro
NC1[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	34173976	LZCRRHQKPAEPKL-KVJVDKLYSA-N	149.146	-3.229	0	1	AAAF	
NC(=O)[C@H]1C[C@@H](O)[C@@H](N)C[C@@H]1N	40479424	DFHXGRZSKZZGPA-OMMKOOBNSA-N	173.216	-2.103	0	1	AAAF	
N[C@H]1C[C@@H](O)[C@@H](O)[C@@H](N)[C@H]1O	59206768	FEKVBGUMJMUMFQ-BYIBVSMXSA-N	162.189	-2.873	0	1	AAAF	in-vitro
O=C1NN=C2N=c3ccccc3=N[C@@H]12	2356853005	QVOBQMVVQWVGIQ-SSDOTTSWSA-N	186.174	-1.249	0	1	AAAF	
N=c1oc(=N)oc(=N)o1	39204715	SMEDVXJKKOXLCP-UHFFFAOYSA-N	129.075	-1.096	0	1	AAAF	in-vitro
O=C1O[C@@H]2[C@H](O)[C@H]1O[C@@H](O)[C@@H]2O	238744793	NNKCVJYUFBVOMM-HSTXELELSA-N	176.124	-2.649	0	1	AAAF	
O=C(O)[C@@H]1OC(=O)[C@H](O)[C@H](O)[C@@H]1O	85587970	YLKFQNUGXOLRNI-GJPGBQJBSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
COC(=O)CNCN	95636308	JUQBPTASTJGCOF-UHFFFAOYSA-N	118.136	-1.335	0	1	AAAF	in-vitro
C[C@H](O)C(NC(=O)CN)=C(O)O	69486940	OHKPMLINJQJJDS-VKHMYHEASA-N	176.172	-1.273	0	1	AAAF	endogenous,in-vitro
O=C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	1685950	VYEGBDHSGHXOGT-MBMOQRBOSA-N	178.140	-3.626	0	1	AAAF	
OC[C@@H]1NC[C@H](CO)[C@H](O)[C@@H]1O	40511557	QOCWZLBXKJTSDM-JRTVQGFMSA-N	177.200	-2.719	0	1	AAAF	
N[C@@H]1C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	14827290	VDLOJRUTNRJDJO-VEIUFWFVSA-N	193.199	-3.477	0	1	AAAF	
O[C@@H]1[C@H](O)[C@H](O)[C@@]2(O)C[C@@H](O)[C@@H]1N2	13375102	GGOJRYWHKVYFQK-OUWUUWRDSA-N	191.183	-3.506	0	1	AAAF	in-man
C[C@]1([C@@H](O)CO)OC(=O)C(=O)[C@@H]1O	957819011	YLXGFPHSTLHONC-JJCHATEOSA-N	190.151	-2.415	0	1	AAAF	
O=C(O)[C@H]1N[C@H]1C(=O)O	13375249	IFCCPDAHQDGHMH-XIXRPRMCSA-N	131.087	-1.504	0	1	AAAF	in-vitro
O=C(O)C[C@H](C(O)O)[C@@H](O)C(=O)O	95591145	JDVKWYINTIAYEZ-ZAFYKAAXSA-N	194.139	-2.167	0	1	AAAF	
OC[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)N1	13378146	UDOJSYOHBGQOJB-GBNDHIKLSA-N	177.200	-2.577	0	1	AAAF	
CCOC(=O)C/N=c1\c(O)c(O)c1=N	27524667	YARHFYUTOVAKFV-KRIGNUICSA-N	198.178	-1.083	0	1	AAAF	
O=C(O)C1=C[C@H](O)[C@@H](O)C(=O)C1	109966769	XNEFHYFPRJBTJF-UJURSFKZSA-N	172.136	-1.308	0	1	AAAF	
O[C@H]1CC[C@@H]2NC[C@H](O)[C@H](O)[C@H]12	238762259	QIXITOKKSWXPKQ-WXUMCUSRSA-N	173.212	-1.549	0	1	AAAF	
C[C@@H]1S[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	26153916	QVIFEFBNURQVKR-GNFDWLABSA-N	180.225	-1.477	0	1	AAAF	
CN1C=N[C@@H]2C(=O)N=C(N)N=C21	29407772	AQOKSUJDITVQKW-VKHMYHEASA-N	165.156	-1.418	0	1	AAAF	
O=C1NCNC2=NC=N[C@@H]12	1772629650	GOWAEHNMGNTMPX-GSVOUGTGSA-N	138.130	-1.528	0	1	AAAF	
O=C1N[C@@H]2OC[C@@H](O)[C@H](O1)[C@@H]2O	3896742	YYNLEEABUQRBLL-MGCNEYSASA-N	175.140	-1.827	0	1	AAAF	
O=C(O)C(O)(O)CCO	33820348	IASCKZVQSNCRPV-UHFFFAOYSA-N	136.103	-1.866	0	1	AAAF	in-vitro
C[C@H]1OC(O)(O)[C@@H](O)[C@@H](O)[C@H]1O	95884188	FTASEZNPRCSEAW-STGXQOJASA-N	180.156	-2.874	0	1	AAAF	
C[C@@H](O)NC[C@H]1NC[C@@H](O)[C@@H]1O	26497088	ILPLXBQAXZPQTP-DBRKOABJSA-N	176.216	-2.392	0	1	AAAF	
CNN(O)CC[C@H](N)C(=O)O	2356817094	DHGYRJPIEVGVFE-BYPYZUCNSA-N	163.177	-1.386	0	1	AAAF	
Cn1nnc2c([C@H](N)O)ncn2c1=O	230503937	BNLDPKUUYRNURL-SCSAIBSYSA-N	196.170	-2.227	0	1	AAAF	
C[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356601275	PZODEECXPHBZCU-VXGWJHEQSA-N	194.183	-2.833	0	1	AAAF	
C=C1NC[C@H](O)[C@@H](C(=O)O)N1	958574787	GJSUWVXFIISKPT-WHFBIAKZSA-N	158.157	-1.536	0	1	AAAF	
NCC(=O)CP(O)O	117423233	WNFWMMXTRVEXDO-UHFFFAOYSA-N	137.075	-1.189	0	1	AAAF	
O=C1CO[C@H](CO)[C@@H](O)C1	1857752130	ATVAXTJIRCBICU-NTSWFWBYSA-N	146.142	-1.302	0	1	AAAF	
CO[C@H]1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O	100196498	DSCFFEYYQKSRSV-OIMSLHQHSA-N	194.183	-3.181	0	1	AAAF	in-vitro
N=C[C@H](O)[C@H](O)CO	535384782	VFIFPXVHDFWGQO-IUYQGCFVSA-N	119.120	-1.650	0	1	AAAF	in-vitro
C[C@H](O)[C@@H](O)[C@@H](O)C(O)=C(O)O	69488891	VEGHFCHTGUOESH-PZGQECOJSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
C[C@H](O)[C@H](O)[C@H](O)C(O)=C(O)O	100389624	VEGHFCHTGUOESH-HZLVTQRSSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
NC(=O)[C@H]1C[C@H](O)[C@H](N)C[C@H]1N	27073201	DFHXGRZSKZZGPA-KCDKBNATSA-N	173.216	-2.103	0	1	AAAF	
OC[C@@H]1O[C@H](NO)[C@@H](O)[C@@H](O)[C@@H]1O	17187625	KXJMZHQGEGAKAK-GNFDWLABSA-N	195.171	-3.235	0	1	AAAF	
C[C@H]1O[C@H](O)[C@@H](O)[C@](C)(O)[C@@H]1O	238763534	VXRTVNQXTKPQDQ-BNWJMWRWSA-N	178.184	-1.804	0	1	AAAF	
O=C(O)C1=C[C@@H](O)[C@H](O)[C@@H](O)O1	6760887	IAKKJSVSFCTLRY-OJIOTJFOSA-N	176.124	-1.975	0	1	AAAF	in-vivo
NC(=O)C=O	15262102	AMANDCZTVNQSNB-UHFFFAOYSA-N	73.051	-1.329	0	1	AAAF	in-vitro
O=C1N=C2C(=O)NC(=O)N[C@H]2N1	103587212	WUULEPWXSYAKLV-UWTATZPHSA-N	168.112	-1.684	0	1	AAAF	biogenic,in-vitro
N[C@@H](CO)C(=O)NC(CO)=C(O)O	100388035	IIWFOKJWWYERND-VKHMYHEASA-N	192.171	-2.300	0	1	AAAF	endogenous,in-vitro
C[C@@H]1OC(O)(O)[C@@H](O)[C@@H](O)[C@H]1O	95884189	FTASEZNPRCSEAW-FCAWWPLPSA-N	180.156	-2.874	0	1	AAAF	
NCCC(=O)NCC[C@H](N)C(=O)O	12503315	ZTTQHTAQUGLWNQ-YFKPBYRVSA-N	189.215	-1.747	0	1	AAAF	in-vivo
Cc1c(S(N)(=O)=O)no[n+]1[O-]	139090601	QFUDMAHTWPGCDK-UHFFFAOYSA-N	179.157	-1.736	0	1	AAAF	
O[B-](O)(O)O	256057068	KCFLOKKYWBPKFN-UHFFFAOYSA-N	78.840	-2.609	0	1	AAAF	in-vitro
OCC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	28761137	QFYQIWDMMSKNFF-MYRJGQQHSA-N	194.183	-3.587	0	1	AAAF	in-vitro
C[C@H]1CN(C)C2=NC(N)=NC(=O)[C@H]2N1	96282724	LGFJIGWZXJOMTQ-WHFBIAKZSA-N	195.226	-1.468	0	1	AAAF	
OC[C@H]1O[C@@H](O)[C@@H]([18F])[C@@H](O)[C@@H]1O	100079050	ZCXUVYAZINUVJD-OVCDJXPTSA-N	181.150	-2.244	0	1	AAAF	in-vitro
OCC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	28761135	QFYQIWDMMSKNFF-MVWKSXLKSA-N	194.183	-3.587	0	1	AAAF	
O=C1N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1	5600739	NGGRTAGJJCEQOG-TXICZTDVSA-N	175.140	-1.827	0	1	AAAF	
O[C@H]1O[C@H]([C@@H](F)CF)[C@@H](O)[C@@H]1O	29403803	HKBKLGXMKCNNQI-XKTQNOIPSA-N	184.138	-1.267	0	1	AAAF	
N=C[C@@H](O)[C@@H](O)CO	535384780	VFIFPXVHDFWGQO-DMTCNVIQSA-N	119.120	-1.650	0	1	AAAF	in-vitro
C[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]1N	40689086	PTEOOBZJCIANPX-DSOBHZJASA-N	147.174	-1.954	0	1	AAAF	
C=c1nnc2c(=C)o[nH]c1=2	2356284217	SHLKIJMWMLHDSD-UHFFFAOYSA-N	135.126	-1.057	0	1	AAAF	
O=C1N=C2NC(=O)N[C@@H]2C(=O)N1	100078962	KLMXEVHMXUCFEP-SFOWXEAESA-N	168.112	-1.684	0	1	AAAF	in-vitro
O[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	28460809	ZLCITKRJBDSPOZ-QTBDOELSSA-N	149.146	-3.009	0	1	AAAF	in-vivo
O=C1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	85587975	YLKFQNUGXOLRNI-ORZLYADOSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
O=[N+]([O-])N1C=NCN([N+](=O)[O-])C1	33913829	VYWPLBFUPOGEQG-UHFFFAOYSA-N	175.104	-1.069	0	1	AAAF	in-vitro
C[C@@H]1C[C@]2(O)[C@H](O)[C@H](O)[C@H](O)[C@H]2N1	2356402757	PLPHCVHEYFTFOF-XAZAIFFQSA-N	189.211	-2.436	0	1	AAAF	
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](N)[C@@H]1O	108475460	OINCELAOJGBMQV-SXUWKVJYSA-N	163.173	-2.227	0	1	AAAF	
NNC[C@@H]1CNC[C@H](C(=O)O)C1	1857595926	QNWWRGRQPSTKBA-NTSWFWBYSA-N	173.216	-1.240	0	1	AAAF	
O=C1[C@@H](O)[C@H]([C@H](O)CO)O[C@H]1O	59066742	MTSKWRIATJSKFJ-JRRIWNQQSA-N	178.140	-3.013	0	1	AAAF	in-vitro
CN1[C@H]2CC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H]2O	100824648	GZDWTPRPLBRISA-GWVFRZDISA-N	189.211	-2.135	0	1	AAAF	endogenous,in-man
C[C@]12OC[C@H](O)[C@]1(O)O[B-](O)(O)O2	2356344446	ACKRRKSNOOISSG-LMVFSUKVSA-N	192.940	-2.751	0	1	AAAF	
NCC/N=c1\c(O)c(O)c1=O	100916005	YEXNYGSJIBTPMK-FPYGCLRLSA-N	156.141	-1.807	0	1	AAAF	
NC(=O)[C@H](N)CSCC(=O)O	6360521	ZCLNAXHSEATOAW-GSVOUGTGSA-N	178.213	-1.383	0	1	AAAF	in-vitro
O[C@H]1C[C@@]2(O)N[C@@H]1[C@H](O)[C@H](O)[C@@H]2O	13375101	GGOJRYWHKVYFQK-CLYCCYFHSA-N	191.183	-3.506	0	1	AAAF	in-man
N[C@H]1[C@H]2CC[C@@]1(O)[C@@H](O)[C@@H](O)C2	100969021	YZPAVTVEJWCWQB-WXUMCUSRSA-N	173.212	-1.420	0	1	AAAF	
N[C@@H](C(=O)O)[C@@H]1ON=C(Cl)[C@@H]1O	14413174	KUYDILDQEMQBKJ-RBVZJJKUSA-N	194.574	-1.290	0	1	AAAF	
O=C1C[C@@H](O)CC[C@@H]1[PH](O)(O)O	169721429	IZZRZJVFPNOUPJ-NJGYIYPDSA-N	196.139	-1.059	0	1	AAAF	
[N]NCC(=O)OC[C@@H](N)C(=O)O	2356843736	NOTJNHXBNXWAMO-GSVOUGTGSA-N	175.144	-2.485	0	1	AAAF	
NC1=NC(=O)[C@H]2N=CN[C@@H]2C(O)=N1	27426132	XBKUWONDNKLFQO-HRFVKAFMSA-N	181.155	-1.834	0	1	AAAF	
Cn1nnc2c(C(O)O)ncn2c1=O	27636468	VBGJVKQWWYAILV-UHFFFAOYSA-N	197.154	-2.194	0	1	AAAF	
N[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@]1(O)CO	40457126	FFHSAAAKCQFNFB-URLGYRAOSA-N	179.172	-3.867	0	1	AAAF	
N[C@H](OP(=O)(O)O)C(=O)O	9970439	WAOSMHXGNYKMCF-PVQJCKRUSA-N	171.045	-1.535	0	1	AAAF	
C[C@H]1NC[C@@H](O)C1=O	169717079	NSDLOABWWPNEIU-QWWZWVQMSA-N	115.132	-1.092	0	1	AAAF	
OC[C@H](O)[C@H](O)[C@@H](O)C(O)=C(O)O	69488943	PSSJUMRQAZHFJA-YVZJFKFKSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
N[C@@H]1[C@H](CO)O[C@@H]2OCCCO[C@@H]21	2356665098	SPEWJLQOEIFOJI-OSMVPFSASA-N	189.211	-1.164	0	1	AAAF	
O[C@@H]1[C@@H](O)[C@H](O)[C@@]23[C@@H](O)C[C@@H]2N[C@H]13	95919189	PKBCJIBJRXGYOM-FQKVTVPSSA-N	187.195	-2.826	0	1	AAAF	biogenic,in-vitro
C[C@H]1O[C@H](O)[C@@H](N)[C@H](O)[C@H]1O	105334874	TVTGZVYLUHVBAJ-URLGYRAOSA-N	163.173	-2.227	0	1	AAAF	
NC(N)C=O	114319909	NYEPSHXPFJVXGE-UHFFFAOYSA-N	74.083	-1.571	0	1	AAAF	
OC[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O	27412759	UBWUHZBLCOLWME-WAHCGKIUSA-N	194.183	-3.179	0	1	AAAF	
N[C@H](CC[C@H](O)[C@H](N)CO)C(=O)O	2356790755	FYKBJIJHQDFVCI-PBXRRBTRSA-N	192.215	-2.141	0	1	AAAF	
N[C@@H]1CON=C1OP(=O)(O)O	263621035	SFMNESRSKJTEMJ-UWTATZPHSA-N	182.072	-1.233	0	1	AAAF	in-vitro
N[C@@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	14827287	VDLOJRUTNRJDJO-ULQPCXBYSA-N	193.199	-3.477	0	1	AAAF	
C1N[C@H]2CN[C@H]1N2	101517757	ADTOVHJRTOIPHI-ZXZARUISSA-N	99.137	-1.565	0	1	AAAF	
O=[N+]([O-])NCO	64622597	JEXGCOGOSZPCEK-UHFFFAOYSA-N	92.054	-1.283	0	1	AAAF	in-vitro
C[C@H](O)[C@H](O)[C@@H](O)C(O)=C(O)O	69488897	VEGHFCHTGUOESH-YVZJFKFKSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
O=C1[C@@H](NO)O[C@H](CO)[C@H](O)[C@@H]1O	169721514	ROHLIKZMZHXCFQ-SYXVZTBSSA-N	193.155	-3.027	0	1	AAAF	
NC(=O)CC(NC=O)=C(O)O	69488737	SIXNMUHFTDESHG-UHFFFAOYSA-N	160.129	-1.107	0	1	AAAF	endogenous,in-vitro
O[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](O)[C@@H]1O	4081933	TWNIBLMWSKIRAT-BSQWINAVSA-N	162.141	-2.176	0	1	AAAF	
O=C1N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O1	5502344	JHLJBMKXTOOGCW-NRXMZTRTSA-N	175.140	-1.827	0	1	AAAF	
CC(=O)N[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	70719764	KLIRLWOKZHPACQ-MVIOUDGNSA-N	190.199	-2.866	0	1	AAAF	
Cc1no[n+]([O-])c1S(N)(=O)=O	139129284	NYXFKRDRVWEXFN-UHFFFAOYSA-N	179.157	-1.736	0	1	AAAF	
N=C1NN/C(=C\CC(=O)O)C(=O)N1	958527448	KHNZXKBZZIVOOV-IWQZZHSRSA-N	184.155	-1.496	0	1	AAAF	
NC(=O)[C@@H]1C[C@@H](O)[C@@H](N)C[C@@H]1N	40479427	DFHXGRZSKZZGPA-DPYQTVNSSA-N	173.216	-2.103	0	1	AAAF	
C[C@H](O)[C@@](C)(O)[C@@H](O)[C@H](O)CO	238733490	DWGVWIZCOOIFCD-BNHYGAARSA-N	180.200	-2.168	0	1	AAAF	
O[C@H]1[C@H](O)[C@H](O)[C@@H]2N[C@@]1(O)C[C@H]2O	95909997	GGOJRYWHKVYFQK-JWCLTRPWSA-N	191.183	-3.506	0	1	AAAF	biogenic,in-vitro
O[C@H]1CN2CCS[C@H]2[C@@H](O)[C@@H]1O	31897727	OLUXKDYGHOSACZ-VZFHVOOUSA-N	191.252	-1.542	0	1	AAAF	
CC(NC(=O)[C@H](N)CO)=C(O)O	69487847	ZCDCEVDXTXMCFR-SCSAIBSYSA-N	176.172	-1.273	0	1	AAAF	endogenous,in-vitro
CN1N=CC2=C(N)N(N)C=N[C]21	2356845672	QGOYHWMSWDPVCU-UHFFFAOYSA-N	165.180	-1.205	0	1	AAAF	
Nc1nc2[nH]nc(N)[n+]2[nH]1	103563006	JFMHNXXJHXPFLE-UHFFFAOYSA-O	140.130	-1.964	0	1	AAAF	in-vitro
O=P(O)(O)OC[C@H]1CNC[C@@H]1O	5975943	DZBMWXHITVAZTC-UHNVWZDZSA-N	197.127	-1.324	0	1	AAAF	in-vitro
CN1C(=O)NN/C1=C/CN	958575099	RUAQFVICNUUXNA-RQOWECAXSA-N	142.162	-1.054	0	1	AAAF	
N[C@@H](C(=O)O)[C@@H]1[C@H](O)[C@H]1C(=O)O	27524408	LGSORWLWDBCUMM-XHGCLVTGSA-N	175.140	-1.910	0	1	AAAF	
Cn1c(=O)c(=O)n(C)c2nonc21	82053188	RVDKGVBWWGLNTA-UHFFFAOYSA-N	182.139	-1.380	0	1	AAAF	
O[C@H]1[C@H](O)[C@H](O)[C@H]2N[C@@]1(O)C[C@H]2O	100821353	GGOJRYWHKVYFQK-LXTYMGNCSA-N	191.183	-3.506	0	1	AAAF	endogenous,in-man
CN1[C@@H](CO)[C@@H](O)[C@H]1C(=O)O	1857640649	AYHXEENBBSMYFH-VAYJURFESA-N	161.157	-1.893	0	1	AAAF	
C[C@@](O)(NO)SC[C@H](N)C(=O)O	64426402	XIYHYGCLIYYYPL-UCORVYFPSA-N	196.228	-1.224	0	1	AAAF	in-vitro
C[C@@H](O)[C@H](O)[C@H](O)C(O)=C(O)O	100389622	VEGHFCHTGUOESH-UZBSEBFBSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
CC(=O)[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	238752177	ZXTKSWFCRRTTMN-BIVRFLNRSA-N	192.167	-2.625	0	1	AAAF	
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N	3606334	RJKBJEZZABBYBA-MDMQIMBFSA-N	163.173	-2.227	0	1	AAAF	
CC1=C[C@H](N)[C@@H](O)[C@@H](O)[C@@H]1O	27853087	WZWBJSCSPMLHKQ-WNJXEPBRSA-N	159.185	-1.644	0	1	AAAF	
N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO	64624497	IZFXLIWWJCODDL-WDSKDSINSA-N	186.211	-1.599	0	1	AAAF	in-vitro
O[C@@H]1[C@@H]2CC[C@@](O)(N2)[C@H](O)[C@@H]1O	12153281	FXFBVZOJVHCEDO-CJZRUXIPSA-N	175.184	-2.477	0	1	AAAF	
O[C@H]1C[C@@]2(O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O	12153389	GGOJRYWHKVYFQK-DBTJYCMPSA-N	191.183	-3.506	0	1	AAAF	endogenous,in-man
CC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	96273310	BNRGNNFQQRGBDN-BZCSJUTBSA-N	191.227	-2.188	0	1	AAAF	
O=C1C(O)C(=O)[C@H](O)C(O)[C@H]1O	2356712297	XQCGHIBXRBNZFL-RRRPQVHMSA-N	176.124	-3.418	0	1	AAAF	
COC(=O)C(O)(O)C(=O)OC	14620056	ZBBVXGLNRFEQBR-UHFFFAOYSA-N	164.113	-1.987	0	1	AAAF	
O[C@H]1C[C@@H](O)[C@H]2C[C@@H](O)[C@@]1(O)N2	104369784	DJTRTWALNSXKOG-OVHBTUCOSA-N	175.184	-2.477	0	1	AAAF	in-man
NCC(=O)NC(CO)=C(O)O	69486936	OQPWHCPKQXPLLE-UHFFFAOYSA-N	162.145	-1.661	0	1	AAAF	endogenous,in-vitro
OC[C@H]1C[C@@H]2NC[C@]1(O)[C@H](O)[C@@H]2O	102139076	KVZFAJCKXADJGT-OZRXBMAMSA-N	189.211	-2.577	0	1	AAAF	
C[C@H](O)[C@]1(O)OC[C@@H](O)[C@@H]1O	584905769	ZCEUQVBSRPIKHS-FSIIMWSLSA-N	164.157	-2.192	0	1	AAAF	in-vitro
NC(=O)[C@@H](N)CSCC(=O)O	6360488	ZCLNAXHSEATOAW-VKHMYHEASA-N	178.213	-1.383	0	1	AAAF	in-vitro
N[C@H](C[C@@H]1OC(=O)NC1=O)C(=O)O	27421512	DMPPIGQPTQDXLW-GBXIJSLDSA-N	188.139	-1.577	0	1	AAAF	
NN[C@H](N)NCCC[C@@H](N)C(=O)O	29557851	HZCIHNGXBUXRHZ-INEUFUBQSA-N	191.235	-2.526	0	1	AAAF	
CO[C@@H]1[C@@H](O)O[C@@H](CO)[C@H]1O	59134773	STGXGJRRAJKJRG-FSIIMWSLSA-N	164.157	-1.928	0	1	AAAF	in-man
C1NCNCNCN1	19327213	ZNXALBRTUNJVIH-UHFFFAOYSA-N	116.168	-1.812	0	1	AAAF	in-vitro
C[C@H](N)C(=O)NC(CO)=C(O)O	100385844	VQMWMIQLTGMLTM-VKHMYHEASA-N	176.172	-1.273	0	1	AAAF	endogenous,in-vitro
C[C@H]1N[C@H](CO)C(=O)[C@H](O)[C@@H]1O	169717077	YNEMXMQKOXOPAM-FNKGTGPASA-N	175.184	-2.370	0	1	AAAF	
C=c1nnc2o[nH]c(=C)c1=2	2356576070	MTTOSPZGEBYJKE-UHFFFAOYSA-N	135.126	-1.057	0	1	AAAF	
NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287177	CGHLMFMBMIQDFZ-BIVRFLNRSA-N	193.199	-3.213	0	1	AAAF	
N[C@H]1[C@@H](O)[C@H](N)C[C@@H](O)[C@H]1O	59206769	FEKVBGUMJMUMFQ-RWOPYEJCSA-N	162.189	-2.873	0	1	AAAF	in-vitro
O[C@@H]1C[C@@H]2CC[C@@](O)(N2)[C@@H]1O	4098892	XOCBOVUINUHZJA-WNJXEPBRSA-N	159.185	-1.448	0	1	AAAF	endogenous,in-man
NC1=NC=N[C@@H]2[C@H]1C=NN2CCO	49933357	IPPZBRZCNDNUHX-FSPLSTOPSA-N	181.199	-1.379	0	1	AAAF	
NCCNC[C@H](N)P(=O)(O)O	140314879	YZZVYJAKRZZYBF-SCSAIBSYSA-N	183.148	-2.003	0	1	AAAF	
O[C@@H]1[C@H](O)[C@@H]2N[C@@H]3C[C@H](O)[C@@]32[C@H]1O	2356775901	PKBCJIBJRXGYOM-CDLMYBNVSA-N	187.195	-2.826	0	1	AAAF	
NCOCC[C@@H](N)C(=O)O	66102653	AKSIYNOQZYMJED-SCSAIBSYSA-N	148.162	-1.279	0	1	AAAF	
C[C@]12OC[C@H](O)[C@H]1O[B-](O)(O)O2	584905494	GNABZUZRGYHKDZ-VPENINKCSA-N	176.941	-2.071	0	1	AAAF	in-vitro
NCOCC[C@H](N)C(=O)O	66102651	AKSIYNOQZYMJED-BYPYZUCNSA-N	148.162	-1.279	0	1	AAAF	
C[C@@]12N=NN[C@H]1C(=O)NC2=O	6442427	CVLOUNRSFROHKZ-JLAZNSOCSA-N	154.129	-1.260	0	1	AAAF	
OC[C@H]1O[C@@H](O)[C@H]([18F])[C@@H](O)[C@H]1O	100079055	ZCXUVYAZINUVJD-ZMXKJLHOSA-N	181.150	-2.244	0	1	AAAF	in-vitro
CO[C@]1(C(N)=O)C=CC(=O)N1	2356787559	BMFOZNPEWBYZGG-LURJTMIESA-N	156.141	-1.500	0	1	AAAF	
C[C@@H]1C[C@@](O)(CN)[C@H](O)[C@H](O)[C@@H]1O	36351344	FAIIHANQIVWLPA-FMDGEEDCSA-N	191.227	-2.201	0	1	AAAF	
O=C(O)C1=C(O)[C@H](O)[C@@H](O)[C@H](O)O1	100618372	BPCLKHIDDIVGBM-QEMYTOFESA-N	192.123	-2.089	0	1	AAAF	in-vivo
O=C1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	85587985	YLKFQNUGXOLRNI-AJUVVLSISA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
C[C@H](O)[C@@]1(O)[C@H](O)C[C@H](O)O[C@@H]1C	238745418	SNOYZZYPVNOLHM-WCMLQCRESA-N	192.211	-1.414	0	1	AAAF	
CC1=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@H]1N	2356787705	BPNNJABAUGSBLB-HSNKUXOKSA-N	189.211	-2.281	0	1	AAAF	
N=C(CO)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	535384756	SPJCNQDVYQSGSB-YUPRTTJUSA-N	175.140	-2.354	0	1	AAAF	in-vitro
O[C@H]1C[C@H](O)[C@]2(O)N[C@@H]1C[C@H]2O	100824532	DJTRTWALNSXKOG-UOYQFSTFSA-N	175.184	-2.477	0	1	AAAF	endogenous,in-man
CO[C@@H]1[C@H](O)O[C@H](C)[C@H](O)[C@H]1N	2356456463	FEGXPZVEEFHCLD-ULQPCXBYSA-N	177.200	-1.573	0	1	AAAF	
C[C@H]1S[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	26153910	QVIFEFBNURQVKR-RWOPYEJCSA-N	180.225	-1.477	0	1	AAAF	
N[C@H](C[C@H]1OC(=O)NC1=O)C(=O)O	27421517	DMPPIGQPTQDXLW-PWNYCUMCSA-N	188.139	-1.577	0	1	AAAF	
N[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@]1(O)CO	13904531	FFHSAAAKCQFNFB-DSOBHZJASA-N	179.172	-3.867	0	1	AAAF	
O=[N+]([O-])N1CN[C@@H](O)N[C@H]1O	33913827	JMWWDTMNMNLJEV-PWNYCUMCSA-N	164.121	-2.818	0	1	AAAF	in-vitro
O=C1[C@@H](CO)O[C@](O)(CO)[C@H]1O	58631711	LAWYCIPOFYQBDZ-PQLUHFTBSA-N	178.140	-3.012	0	1	AAAF	in-vitro
O=C1C[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1O	12503979	WVMWZWGZRAXUBK-HGWBJXFBSA-N	190.151	-2.113	0	1	AAAF	
NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40810500	CGHLMFMBMIQDFZ-VOQCIKJUSA-N	193.199	-3.213	0	1	AAAF	
N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	64624501	UUSMORJRYZFLSS-RSJOWCBRSA-N	149.146	-2.616	0	1	AAAF	in-vitro
C[C@H]1C[C@](O)(CN)[C@H](O)[C@H](O)[C@@H]1O	36351343	FAIIHANQIVWLPA-WCMLQCRESA-N	191.227	-2.201	0	1	AAAF	
N[C@H](CNC(=O)O)C(=O)O	2356457926	BPUMFNPLOZXQHR-UWTATZPHSA-N	148.118	-1.334	0	1	AAAF	
OC[C@@H]1N[C@H](CO)[C@@H](O)C(O)[C@H]1O	13780144	CLVUFWXGNIFGNC-WAHCGKIUSA-N	193.199	-3.606	0	1	AAAF	in-vivo
COC(=O)[C@H]1C[C@H](O)[C@H](O)[C@H](O)C1	1857763507	BHBGXBOEMPWGLO-NLBFYYNUSA-N	190.195	-1.348	0	1	AAAF	
N[C@@H](CO)[C@@H](O)CC[C@@H](N)C(=O)O	2356790756	FYKBJIJHQDFVCI-SRQIZXRXSA-N	192.215	-2.141	0	1	AAAF	
N=C(N)NN(C(=N)N)S(=O)(=O)O	238755713	KHFCHIDYYFNCOK-UHFFFAOYSA-N	196.192	-2.617	0	1	AAAF	
NNC=C(O)OC[C@@H](N)C(=O)O	2356845122	OBSDDYNWBILSLR-GSVOUGTGSA-N	177.160	-1.765	0	1	AAAF	
Cn1nc2c(nc1=O)n(C)c(=O)n2C	13480711	CWZRWYWOEQSMAI-UHFFFAOYSA-N	195.182	-1.634	0	1	AAAF	
NCC(=O)SC[C@H](N)C(=O)O	71789093	WMPKHEXZYFWEEW-VKHMYHEASA-N	178.213	-1.383	0	1	AAAF	in-vitro
N[C@@H](CO[B-](O)(O)O)C(=O)O	198032391	IVIUHRYRMDVYGR-REOHCLBHSA-N	165.918	-3.173	0	1	AAAF	in-vitro
C[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238759507	YBLJYSTXRAWBBH-GKHCUFPYSA-N	194.183	-2.831	0	1	AAAF	
Cc1c(OCCN)no[n+]1[O-]	1772602407	CKWJPMYLMVAXAE-UHFFFAOYSA-N	159.145	-1.046	0	1	AAAF	
C[C@H]1S[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	26574993	QVIFEFBNURQVKR-DGPNFKTASA-N	180.225	-1.477	0	1	AAAF	
COC(=O)[C@@H](N)CC[SH](=O)=O	87722786	IYCXJLGTJOUKJI-BYPYZUCNSA-N	181.213	-1.512	0	1	AAAF	
C[S@](=O)C=CC(=O)NCCO	2356448663	LBGAGBWSXXFWGZ-NSHDSACASA-N	177.225	-1.013	0	1	AAAF	
CNC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	2356707064	IEDTXFOUFNJDFC-TYDWOXHJSA-N	193.199	-2.994	0	1	AAAF	
CN1CNc2[nH]c(=O)[nH]c(=O)c21	6481068	RKECDMCLVCNFRP-UHFFFAOYSA-N	168.156	-1.118	0	1	AAAF	
NC1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	26577523	LZCRRHQKPAEPKL-ZLIBEWLCSA-N	149.146	-3.229	0	1	AAAF	
O[C@@H]1[C@H](O)[C@@H]2N[C@@H]3CC[C@@]32[C@H]1O	2356449538	PUQUORHKCFEMBR-KQDJMFFBSA-N	171.196	-1.797	0	1	AAAF	
NC(=O)[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	26721009	BRXVOBDDUQAIIZ-SHPLCBCASA-N	193.155	-3.727	0	1	AAAF	
NC(=O)[C@H]1C[C@H](O)[C@@H](N)C[C@H]1N	27073208	DFHXGRZSKZZGPA-FSIIMWSLSA-N	173.216	-2.103	0	1	AAAF	
CN1C(=O)N[C@H]2C(=N)NC(=O)N[C@H]21	238734909	RHGLLNXRPLUIDG-OKKQSCSOSA-N	183.171	-1.374	0	1	AAAF	
C[C@@H]1OCC(=O)[C@@H](O)C1=O	2356825390	HDFHZCCEHNRWSX-BBIVZNJYSA-N	144.126	-1.096	0	1	AAAF	
CC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O	48999072	ZQDDMFCVRKBPNV-JGWLITMVSA-N	148.158	-1.165	0	1	AAAF	
OCC[C@]1(O)[C@@H](O)CNC[C@H]1O	299833825	IUTXEDRZJXTZSN-KVSKUHBBSA-N	177.200	-2.575	0	1	AAAF	
O=C(C[C@@H](O)[C@H](O)CO)C(O)O	59066872	CRNPVKXNKYLEEF-NQXXGFSBSA-N	180.156	-3.030	0	1	AAAF	in-vitro
C=C1NNC(=N)N(N)C1=O	958527438	DRTDVOPYVFMBOC-UHFFFAOYSA-N	141.134	-1.755	0	1	AAAF	
C[C@H](N)[C@H]1N=CC(=O)N1CC(=O)O	103536738	BWZRMBUNAOJHOY-FFWSUHOLSA-N	185.183	-1.343	0	1	AAAF	in-vitro
O=C(O)C1=C[C@@H](O)[C@H](O)[C@H](O)O1	6760889	IAKKJSVSFCTLRY-CJPQEGFPSA-N	176.124	-1.975	0	1	AAAF	in-vivo
CN1CNc2[nH]c(=O)n(C)c(=O)c21	27525346	LYHPDXGNZQZUBZ-UHFFFAOYSA-N	182.183	-1.107	0	1	AAAF	
CN1[C@H]2CC[C@]1(O)[C@H](O)[C@H](O)[C@@H]2O	85745366	GZDWTPRPLBRISA-WCMLQCRESA-N	189.211	-2.135	0	1	AAAF	in-man
O=C(O)CC(=O)[C@H](O)[C@@H](O)CO	1529794	CNLFCQPCBQQMHK-NJGYIYPDSA-N	178.140	-2.256	0	1	AAAF	in-vitro,metabolite
N/C=C/C(=O)OC[C@H](N)C(=O)O	98208047	XNIFBFLYOMFDJD-QPHDTYRISA-N	174.156	-1.586	0	1	AAAF	in-vitro
C[C@H]1N[C@@H](CO)C(=O)[C@H](O)[C@@H]1O	169717075	YNEMXMQKOXOPAM-LPWFLVPJSA-N	175.184	-2.370	0	1	AAAF	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=N	535384814	ZALQYWCTVGIQEV-BXKVDMCESA-N	163.173	-1.901	0	1	AAAF	in-vitro
C[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	165664949	DVZKNXRZLVIBOY-BIVRFLNRSA-N	162.185	-1.124	0	1	AAAF	
N[C@H]1[C@@H]2OCCCO[C@H]2O[C@H]1CO	2356665099	SPEWJLQOEIFOJI-YWIQKCBGSA-N	189.211	-1.164	0	1	AAAF	
NCCCS(=O)(=O)NO	29462947	QGHVAPMVBCWQKQ-UHFFFAOYSA-N	154.191	-1.356	0	1	AAAF	
C[C@H]1N[C@@H](S(=O)(=O)O)[C@@H](O)[C@@H]1O	26568823	GZAASFSVJPEVPE-MBMOQRBOSA-N	197.212	-2.086	0	1	AAAF	
COC(=O)[C@@H]1C=NN[C@@H]1C(=O)OC	5813102	NTPCABROFYITJE-UHNVWZDZSA-N	186.167	-1.094	0	1	AAAF	
O[C@H]1[C@@H]2CC[C@](O)(N2)[C@H](O)[C@@H]1O	100469202	FXFBVZOJVHCEDO-PAMBMQIZSA-N	175.184	-2.477	0	1	AAAF	in-vitro
N[C@H](C=CONC=O)C(=O)O	2356443138	BICCALWGKRVQAV-SCSAIBSYSA-N	160.129	-1.410	0	1	AAAF	
C[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]1N	40689087	PTEOOBZJCIANPX-VFUOTHLCSA-N	147.174	-1.954	0	1	AAAF	
C[C@@H](O)[C@@H](O)[C@H](O)C(O)=C(O)O	69488898	VEGHFCHTGUOESH-JJYYJPOSSA-N	180.156	-1.068	0	1	AAAF	endogenous,in-vitro
CC(=O)[N+]1=C[C@@H]([C@H](O)CO)OC1=O	238756364	WHNRTHNQZOJHAK-RITPCOANSA-N	188.159	-1.512	0	1	AAAF	
O=[N+]([O-])N1CN[C@@H](O)N[C@@H]1O	33913825	JMWWDTMNMNLJEV-GBXIJSLDSA-N	164.121	-2.818	0	1	AAAF	in-vitro
C[n+]1c(N)[nH]c2nccnc2c1=O	238754210	RCKUMYJMIAADAQ-UHFFFAOYSA-O	178.175	-1.275	0	1	AAAF	
N=C[C@H](O)[C@@H](O)COP(=O)(O)O	8552239	PXPUXFCEGUOIKX-IMJSIDKUSA-N	199.099	-1.533	0	1	AAAF	in-vitro
C[C@@H]1N[C@@H](c2cnn[nH]2)[C@H](O)[C@@H]1O	1857775142	WFDGPMHOBFBDIS-OIADKPKDSA-N	184.199	-1.441	0	1	AAAF	
O=C1N[C@@H](O)Nc2[nH]c(O)nc21	28136055	UGSUIFIWONVEJB-YFKPBYRVSA-N	170.128	-1.454	0	1	AAAF	in-vitro
NC(N)CC[C@H](N)C(=O)O	98209608	JBMDZSNFTLLGKG-VKHMYHEASA-N	147.178	-1.578	0	1	AAAF	in-vitro
C[C@@H]1CN(C)C2=NC(N)=NC(=O)[C@@H]2N1	96282721	LGFJIGWZXJOMTQ-RFZPGFLSSA-N	195.226	-1.468	0	1	AAAF	
OC[C@@]12OC[C@H](O1)[C@@H](O)[C@H](O)[C@@H]2O	100043645	GKUQBELMWYQKKJ-MLKOFDEISA-N	192.167	-2.813	0	1	AAAF	
NC(=O)[C@@H]1CCCNN1	150114532	LJMLUTUFULEHTO-BYPYZUCNSA-N	129.163	-1.272	0	1	AAAF	
CC(NN)=C1C(=O)NC(=O)NC1=O	218344679	ZPMFPYARHVNPJD-UHFFFAOYSA-N	184.155	-1.910	0	1	AAAF	
OC[C@@H]1O[C@@H](F)[C@@H](F)[C@@H](O)[C@@H]1O	5830441	YZRDPODBASCWCK-HGVZOGFYSA-N	184.138	-1.267	0	1	AAAF	
NC1=NC(=O)[C@@H]2N=CN[C@H]2C(=O)N1	27426137	XBKUWONDNKLFQO-PWNYCUMCSA-N	181.155	-2.674	0	1	AAAF	
C[C@H](O)[C@H](N)C(=O)NC=C(O)O	100388200	CTAPYGCYBLUYFY-UCORVYFPSA-N	176.172	-1.274	0	1	AAAF	endogenous,in-vitro
N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12953338	WCWOEQFAYSXBRK-TVIMKVIFSA-N	179.172	-3.255	0	1	AAAF	
O[C@H]1[C@@H](O)[C@]23[C@@H](O)C[C@H]2N[C@H]3[C@H]1O	2356775906	PKBCJIBJRXGYOM-YGKVHSEISA-N	187.195	-2.826	0	1	AAAF	
OC[C@]1(O)O[C@@H](O)[C@H](O)[C@@H]1O	238754069	VHELHFIRBYBIFN-LECHCGJUSA-N	166.129	-3.262	0	1	AAAF	
OBBO	263614188	CBPZGCKCIVDQIW-UHFFFAOYSA-N	57.654	-2.411	0	1	AAAF	in-vitro
CC[C@H](C)[C@H](N)C(=O)N[C@H](O)CO	2356794188	KZILVNGHVKGXTE-XVMARJQXSA-N	190.243	-1.213	0	1	AAAF	
C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26287203	VUWMDLRKEQUSPZ-BIVRFLNRSA-N	178.184	-2.151	0	1	AAAF	
O=C(O)C[C@@H](O)[C@@H](O)[C@@H](O)CO	71755843	PALQXFMLVVWXFD-ALEPSDHESA-N	180.156	-2.464	0	1	AAAF	
CO[C@@H]1[C@@H](O)O[C@@H](C)[C@@H](O)[C@@H]1O	12503975	YLAMTMNJXPWCQN-REQIZBSHSA-N	178.184	-1.540	0	1	AAAF	endogenous,in-man
BN1C[C@@H](O)[C@H](NC)C1	2356652390	YZLOAOSYJXTEGK-RFZPGFLSSA-N	127.984	-2.201	0	1	AAAF	
NC1[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	16052012	LZCRRHQKPAEPKL-ASQQECOQSA-N	149.146	-3.229	0	1	AAAF	in-vitro
CN1C=NN2C(=O)CC(=O)[N+](C)=C12	28264155	YOUPAIDWJFGFFH-UHFFFAOYSA-N	181.175	-1.368	0	1	AAAF	
N=C(N)CNCC[C@@H](N)C(=O)O	33832889	OBBGOBVJGCAAOZ-SCSAIBSYSA-N	174.204	-1.686	0	1	AAAF	biogenic,in-vitro
Cn1c2c([nH]c1=O)N[C@H](O)NC2=O	28124054	UNUBGVOLFGIIJV-YFKPBYRVSA-N	184.155	-1.855	0	1	AAAF	
N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](N)[C@@H]1O	238744531	ANLMVXSIPASBFL-BVSGAQNKSA-N	178.188	-3.902	0	1	AAAF	
BN1C[C@H](NC)[C@H](O)C1	2356652389	YZLOAOSYJXTEGK-CRCLSJGQSA-N	127.984	-2.201	0	1	AAAF	
CN[C@@H](N)NCCC[C@@H](N)C(=O)O	29551054	SMONFGYPYKQOSJ-IYSWYEEDSA-N	190.247	-1.770	0	1	AAAF	
C[C@@H]1CNC[C@@H](O)[C@H](O)[C@H]1O	1857580415	QRQBMDFFAKCTPV-JWXFUTCRSA-N	161.201	-1.692	0	1	AAAF	
CO[C@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@H]1O	12503977	YLAMTMNJXPWCQN-MLKOFDEISA-N	178.184	-1.540	0	1	AAAF	endogenous,in-man
NNC1=COCCN1	957719782	CSMOKHBBJMXISG-UHFFFAOYSA-N	115.136	-1.132	0	1	AAAF	
OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1N2	230506242	GQKYZJDPLYFSSX-GWVFRZDISA-N	173.212	-1.549	0	1	AAAF	in-vitro
O[C@H]1[C@H](O)[C@H]2N[C@H](O)C[C@@]2(O)[C@@H]1O	95914250	IFQPCHMKFVCTDW-KTWJAUQNSA-N	191.183	-3.506	0	1	AAAF	biogenic,in-vitro
OC[C@H]1N[C@@H](O)C[C@@H](O)[C@@H]1O	28655189	BTEHIRWQUADKFP-ARQDHWQXSA-N	163.173	-2.619	0	1	AAAF	
O[C@@H]1[C@@H](F)O[C@@H](F)[C@H](O)[C@@H]1O	263620923	QCYATGUEQPTSRF-CTPMEXECSA-N	170.111	-1.310	0	1	AAAF	in-vitro
O=C1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	409444254	YLKFQNUGXOLRNI-LKELSTGYSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
O=C1OC[C@](O)(CO)[C@H]1O	584905408	MTSAHRPUAGVYCZ-WVZVXSGGSA-N	148.114	-2.373	0	1	AAAF	in-vitro
N[C@@H]1[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]1O	238750420	BXZVZSSSRTUQJP-PQMKYFCFSA-N	179.172	-3.255	0	1	AAAF	
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](F)[C@H]1O	299848749	PDTJJYSBSOKEOY-PCTUYBJVSA-N	182.147	-2.857	0	1	AAAF	
Cn1c[n+](C)c2c1N[C@@H](N)N[C@H]2O	95921273	UCYXILDOFXGENE-NKWVEPMBSA-N	184.223	-1.902	0	1	AAAF	in-vivo
N=C(CO)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	535384753	SPJCNQDVYQSGSB-LMVFSUKVSA-N	175.140	-2.354	0	1	AAAF	in-vitro
Cn1nc([C@H](N)C(=O)O)c(=O)[nH]1	1857545639	XIHPOCPYPPMSQL-REOHCLBHSA-N	172.144	-1.807	0	1	AAAF	
OC[C@@H](O)[C@H](O)[C@H](O)C(O)=C(O)O	69488948	PSSJUMRQAZHFJA-UZBSEBFBSA-N	196.155	-2.096	0	1	AAAF	endogenous,in-vitro
O=C(O)[C@@]1(CO)NC[C@@H](O)[C@H]1O	1772606652	XFLKWXKSLAVSRQ-KODRXGBYSA-N	177.156	-2.873	0	1	AAAF	
C[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1N	238772776	RJKBJEZZABBYBA-TVIMKVIFSA-N	163.173	-2.227	0	1	AAAF	
N=C(N)NCCC[C@H](N)C(O)O	79316467	GJQTZIGWTNAHJO-BYPYZUCNSA-N	176.220	-2.112	0	1	AAAF	in-vitro
O=C1CN=CNC1=O	957723659	GGXWHBMGCCAIGU-UHFFFAOYSA-N	112.088	-1.286	0	1	AAAF	
O=COCC(=O)COP(=O)(O)O	38190810	IWFZHMQFZRLGDQ-UHFFFAOYSA-N	198.067	-1.162	0	1	AAAF	endogenous,in-man
Nc1c2nc[nH]c2nc[n+]1CCO	62612635	VSZBUPJUSIVHMW-UHFFFAOYSA-O	180.191	-1.180	0	1	AAAF	in-vitro
N[C@@H](CO)C(=O)NC=C(O)O	69487892	CMXZPRIUQYVCDX-VKHMYHEASA-N	162.145	-1.663	0	1	AAAF	endogenous,in-vitro
CO[C@@]1(CO)OC[C@H](O)[C@H](O)[C@H]1O	104995621	APKXYJAUJLWHFF-YTLHQDLWSA-N	194.183	-2.566	0	1	AAAF	
C[C@H]1O[C@@H](O)[C@H](O)[C@H](N)[C@@H]1O	108475452	OINCELAOJGBMQV-QZABAPFNSA-N	163.173	-2.227	0	1	AAAF	
N[C@@H](CC(=O)NS)C(=O)O	2038930	XIQSDJATPSOWKM-REOHCLBHSA-N	164.186	-1.251	0	3	AAAF	in-vitro,metabolite
O[C@H]1C[C@@H](O)[C@@H]2C[C@@H](O)[C@@]1(O)N2	13375111	DJTRTWALNSXKOG-XUVCUMPTSA-N	175.184	-2.477	0	1	AAAF	in-man
OC=C1O[C@H](CO)[C@@H](O)[C@H]1O	2356463601	FZRJRIPXNVGOHZ-NGJCXOISSA-N	162.141	-1.501	0	1	AAAF	
NN[C@@H]1CNC[C@H](C(=O)O)C1	1857558006	PNKPGCOUIYNRSK-UHNVWZDZSA-N	159.189	-1.488	0	1	AAAF	
O=C(O)/C=C(\C(=O)O)[C@@H](O)C(=O)O	5178361	WUUVSJBKHXDKBS-HYLWAGPFSA-N	190.107	-1.473	0	1	AAAF	in-vivo
N#[N+]C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]21	584905498	KCJIBVJCJMAQKE-GEGSFZHJSA-N	187.175	-1.681	0	1	AAAF	in-vitro
C[C@@H]1C[C@](O)(CN)[C@@H](O)[C@@H](O)[C@@H]1O	27858104	FAIIHANQIVWLPA-HEIBUPTGSA-N	191.227	-2.201	0	1	AAAF	
NC(=O)O[C@H](N)C(=O)O	59066760	FXNSWXURGWQXEG-SFOWXEAESA-N	134.091	-1.549	0	1	AAAF	in-vitro
O=C1O[C@@H]([C@@H](O)C(=O)O)[C@@H](O)[C@H]1O	33978596	XECPAIJNBXCOBO-AJUVVLSISA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
Nc1cc[nH]c(=O)[n+]1CCCO	100193446	MCXOKWFLUOPGAN-UHFFFAOYSA-O	170.192	-1.373	0	1	AAAF	in-vitro
O=CN(O)COCP(=O)(O)O	29057595	TVTCAFQKRUWBFZ-UHFFFAOYSA-N	185.072	-1.057	0	1	AAAF	
O[C@H]1C[C@]2(O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O	100821354	GGOJRYWHKVYFQK-BJUQCWQQSA-N	191.183	-3.506	0	1	AAAF	endogenous,in-man
COC(=O)C1=CNC(C(=O)OC)=NN1	102939576	WQVYUZDIZICNIW-UHFFFAOYSA-N	199.166	-1.320	0	1	AAAF	
CC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	115277318	HIPAIKSXHJHWJX-VEIUFWFVSA-N	178.184	-1.804	0	1	AAAF	
OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O	100073586	ZCXUVYAZINUVJD-AHXZWLDOSA-N	181.150	-2.244	0	1	AAAF	in-man
COC1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	100199194	DSCFFEYYQKSRSV-BLDKPATCSA-N	194.183	-3.181	0	1	AAAF	in-vitro
NC[C@H](N)C(=O)N1CCNCC1	220005778	MQUKEAVTGRLXMP-LURJTMIESA-N	172.232	-2.296	0	1	AAAF	
O=C1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	85587981	YLKFQNUGXOLRNI-ZNIBRBMXSA-N	192.123	-2.921	0	1	AAAF	endogenous,in-vitro
N[C@@H]1[C@H](CO)O[C@H]2OCCCO[C@@H]21	2356665097	SPEWJLQOEIFOJI-LXGUWJNJSA-N	189.211	-1.164	0	1	AAAF	
NC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	40472358	CGHLMFMBMIQDFZ-PAMBMQIZSA-N	193.199	-3.213	0	1	AAAF	
CO[C@@]1(C(N)=O)C=CC(=O)N1	2356787561	BMFOZNPEWBYZGG-ZCFIWIBFSA-N	156.141	-1.500	0	1	AAAF	
NC1=NC(=O)[C@@H]2NC(=O)CN=C2N1	230569688	WBZKQFAVPDYTLF-GSVOUGTGSA-N	181.155	-2.672	0	1	AAAF	in-vitro
CN1C(=N)[C@H]2NC(=O)N(C)[C@@H]2NC1=O	238734922	PGWRSRFFLXBXNS-WUJLRWPWSA-N	197.198	-1.032	0	1	AAAF	
B1OBOBO1	263614172	BRTALTYTFFNPAC-UHFFFAOYSA-N	83.457	-2.151	0	1	AAAF	in-vitro
Cn1c[n+](C)c2c1N[C@@H](N)N[C@@H]2O	95921272	UCYXILDOFXGENE-RNFRBKRXSA-N	184.223	-1.902	0	1	AAAF	in-vitro
C[C@@]12N=NN[C@@H]1C(=O)NC2=O	102931980	CVLOUNRSFROHKZ-DUZGATOHSA-N	154.129	-1.260	0	1	AAAF	
O[C@H]1C[C@]2(O)N[C@H]1C[C@@H](O)[C@@H]2O	5538152	BQFFLYRIKODYEN-MLKOFDEISA-N	175.184	-2.477	0	1	AAAF	
C[C@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@@H]1O	26574718	SRXWNPSUBPQINT-PAMBMQIZSA-N	161.201	-1.564	0	1	AAAF	
COC(=O)/C=C\n1ncc(=O)[nH]c1=O	102985842	AHUQDSKNXLAQJN-IHWYPQMZSA-N	197.150	-1.425	0	1	AAAF	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](O)CO	2356794185	KZILVNGHVKGXTE-ACZMJKKPSA-N	190.243	-1.213	0	1	AAAF	
O=C1O[C@H]([C@@H](O)CO)[C@@H](O)C1=O	101001606	KRGQEOSDQHTZMX-TXQLHFEISA-N	176.124	-2.805	0	1	AAAF	
CC1=C[C@@H](N)[C@H](O)[C@H](O)[C@@H]1O	40514423	WZWBJSCSPMLHKQ-MVIOUDGNSA-N	159.185	-1.644	0	1	AAAF	
C[C@]1([C@H](O)CO)OC(=O)C(=O)[C@H]1O	231166604	YLXGFPHSTLHONC-HGWBJXFBSA-N	190.151	-2.415	0	1	AAAF	
N[C@@H](CCNC(=O)C=O)C(=O)O	98209513	RNHFRBDAMXTSCX-BYPYZUCNSA-N	174.156	-1.897	0	1	AAAF	in-vitro
CNC(=O)CN(CC(N)=O)C(N)=O	1632136	RJSTYWHKJFVPSY-UHFFFAOYSA-N	188.187	-2.402	0	1	AAAF	
Nc1cnc(C(=O)NC(N)N)c(N)n1	29395607	KBQGFKKZNPZDKQ-UHFFFAOYSA-N	197.202	-2.428	0	1	AAAF	
C[C@@H]1CNC(=O)[C@](C)(O)[C@@H]1O	25967892	GCEBLCXMIQQHRT-WYDQCIBASA-N	159.185	-1.136	0	1	AAAF	
CN1C[C@@H](O)[C@H](O)[C@H](CCO)C1	72104673	FBDNQDPJWWHQLX-BWZBUEFSSA-N	175.228	-1.348	0	1	AAAF	
N=C(N)NC(=N)NCC[S@@](=O)O	28250782	VKWBRTSJKPVGHJ-UHFFFAOYSA-N	193.232	-1.784	0	1	AAAF	
NC1(N)OC(=O)CC(=O)O1	28111713	YUMFJHFEHUZOTR-UHFFFAOYSA-N	146.102	-1.995	0	1	AAAF	
COC1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	100199199	DSCFFEYYQKSRSV-JPNDRMKFSA-N	194.183	-3.181	0	1	AAAF	in-vitro
NC[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253803336	CGHLMFMBMIQDFZ-VEIUFWFVSA-N	193.199	-3.213	0	1	AAAF	
NNC=C(O)OC[C@H](N)C(=O)O	2356845123	OBSDDYNWBILSLR-VKHMYHEASA-N	177.160	-1.765	0	1	AAAF	
CO[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O	25624223	WNGXQPRWPICLEF-BXKVDMCESA-N	164.157	-1.317	0	1	AAAF	
C=C(N)C(N)=O	100031476	IUMRWGYGZHKZKF-UHFFFAOYSA-N	86.094	-1.056	0	1	AAAF	in-vivo
CC1=C(CO)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N	2356787707	BPNNJABAUGSBLB-KVPKETBZSA-N	189.211	-2.281	0	1	AAAF	
N=C(N)NCCC[C@@H](N)[C@H](O)N=O	957772423	VGNBMTOMDDGETA-UHNVWZDZSA-N	189.219	-1.338	0	1	AAAF	
C1CNNNC1	34894466	OYWRDHBGMCXGFY-UHFFFAOYSA-N	87.126	-1.011	0	1	AAAF	in-vitro
N[C@H](CO)C(=O)NC=C(O)O	69487889	CMXZPRIUQYVCDX-GSVOUGTGSA-N	162.145	-1.663	0	1	AAAF	endogenous,in-vitro
CN(CCO)[N+](=O)NO	377806648	ZAAYZRVEEASLIG-UHFFFAOYSA-N	136.131	-1.502	0	1	AAAF	
O[C@@H]1C[C@@H]2CC[C@](O)(N2)[C@@H]1O	100900362	XOCBOVUINUHZJA-BDVNFPICSA-N	159.185	-1.448	0	1	AAAF	in-vitro
N[C@H]1N=C(O)c2nc(CO)cnc2N1	113108507	QCNSIKIMRANBNF-SSDOTTSWSA-N	195.182	-1.059	0	1	AAAF	
OC(O)C[C@H]1NC[C@@H](O)[C@@H]1O	26502844	QRXYEWPGDSAILC-ZMIZWQJLSA-N	163.173	-2.619	0	1	AAAF	
Nc1cc(=O)nc2cn[nH]n12	104152293	YQXUSXXXDWIXMT-UHFFFAOYSA-N	151.129	-1.000	0	3	AAAF	
CSC1=N[C@@H](C(N)=O)[C@H](N)N1C	73310845	DRKDLJXEVBDUMO-QWWZWVQMSA-N	188.256	-1.211	0	1	AAAF	
O=C(C[C@H](O)[C@H](O)CO)C(O)O	59066870	CRNPVKXNKYLEEF-WVZVXSGGSA-N	180.156	-3.030	0	1	AAAF	in-vitro
NC[C@H]1OC[C@H](N)C[C@@H]1O	58633113	UMTPKSRXZHIKKB-NGJCXOISSA-N	146.190	-1.578	0	1	AAAF	in-vitro
N[C@@H]1NCN=C2N=CN[C@H]21	19320528	BIPWLBWPXSFBRG-IUYQGCFVSA-N	139.162	-1.770	0	1	AAAF	
CO[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O	95921642	MCVLJGKJLUAINT-UNTFVMJOSA-N	180.156	-2.608	0	1	AAAF	
COC(=O)[C@@H](N)CNS(C)(=O)=O	87722790	PXUYRIPHXKBHBD-BYPYZUCNSA-N	196.228	-1.964	0	1	AAAF	
NC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	253803331	CGHLMFMBMIQDFZ-BNWJMWRWSA-N	193.199	-3.213	0	1	AAAF	
CN[C@@H]1[C@@H](CO)O[C@H](OC)[C@H]1O	14962162	SJLGGOYCIHEDIA-JWXFUTCRSA-N	177.200	-1.701	0	1	AAAF	
CN1[C@@H]2CC[C@]1(O)[C@H](O)[C@H](O)[C@@H]2O	104370172	GZDWTPRPLBRISA-PVFLNQBWSA-N	189.211	-2.135	0	1	AAAF	in-man
C[C@@H]1CNC(=O)[C@@](C)(O)[C@H]1O	25967898	GCEBLCXMIQQHRT-ZDLURKLDSA-N	159.185	-1.136	0	1	AAAF	
OC[C@@H]1O[C@H](CO)[C@H](O)C(O)[C@@H]1O	6753351	UBWUHZBLCOLWME-OKHTVQBWSA-N	194.183	-3.179	0	1	AAAF	
O=C1[C@@H](NO)O[C@H](CO)[C@@H](O)[C@H]1O	169721517	ROHLIKZMZHXCFQ-HCRRSRSNSA-N	193.155	-3.027	0	1	AAAF	
OC[C@@H]1O[C@@H](CO)[C@@H](O)C(O)[C@@H]1O	6753399	UBWUHZBLCOLWME-UNTFVMJOSA-N	194.183	-3.179	0	1	AAAF	
OC[C@@H](O)[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	1857615877	XKBYYTRLKVABMB-BNWJMWRWSA-N	194.183	-2.831	0	1	AAAF	
C[C@@H]1C[C@@]2(O)[C@H](N1)[C@H](O)[C@@H](O)[C@H]2O	2356402755	PLPHCVHEYFTFOF-ORBTUSEBSA-N	189.211	-2.436	0	1	AAAF	
O=C1N[C@H](O)Nc2[nH]c(O)nc21	28136061	UGSUIFIWONVEJB-RXMQYKEDSA-N	170.128	-1.454	0	1	AAAF	in-vitro
N[C@@H]1[C@@H](O)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O	13349039	CRIPFXSBMSGPKB-FOSXNRGSSA-N	193.155	-3.163	0	1	AAAF	
NC[C@H]1NC[C@@H](O)[C@@H]1O	26497100	PTUICKYMXFZVGV-UOWFLXDJSA-N	132.163	-2.361	0	1	AAAF	
CNC(=N)N(C)C(=N)N	33825594	LJVNRPAERZRHDF-UHFFFAOYSA-N	129.167	-1.034	0	1	AAAF	
C[C@@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15273325	YBLJYSTXRAWBBH-CXNFULCWSA-N	194.183	-2.831	0	1	AAAF