smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)S[C@@H]2[C@H](NC(=O)CSC[C@H](N)C(=O)O)C(=O)N2[C@@H]1C(=O)O	13369008	QDOGMOKSFVXEIZ-LJHRJBCISA-N	377.444	-1.237	0	1	GAAF	biogenic
O=S(=O)(Cc1cn(-c2ccccc2)nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	96940319	SADWLQSKXCFBTE-QMIVOQANSA-N	385.398	-2.018	0	1	GAAF	
O=C(O)[C@]1(OP(=O)(O)O)C[C@H](O)[C@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1	299811505	BNYGJJDTTAUJHL-UXTLFEIASA-N	398.150	-3.143	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]12	1857622226	IBFYXTRXDNAPMM-LMDAPREISA-N	388.369	-2.229	0	1	GAAF	
CC1=C(C(=O)O)[C@H]2C[C@@H](O)[C@H](C)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356378825	WRRXIPLQEDMJBQ-NCDLEOJASA-N	390.385	-1.849	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1CC[C@]2(O)CO	2356629055	PMUMTYKKCFIWAK-TVUKNVHLSA-N	392.357	-3.123	0	1	GAAF	
CO[C@@H]1O[C@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]31CO	2356778835	FICAFDZLGACQCA-NRQCCCNOSA-N	390.385	-2.726	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1OC	36464316	OFPQILBGSKDVRR-VVJBETFHSA-N	390.385	-1.871	0	1	GAAF	biogenic,in-vitro
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H]5CO[C@@]4(C[C@]3(O)[C@@H]2O)C(=O)N5C)C(=O)C1(C)C	2356654018	UTEZPNBKNCRKPR-KIEUCCCBSA-N	380.397	-1.597	0	1	GAAF	
OC[C@H](O)CCCC[C@H](O)C[C@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	36424753	ABLRAGJKLQYRRX-LEFLZBEISA-N	395.493	-2.402	0	1	GAAF	
CO[C@H]1[C@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@@H](O)[C@H]1N(C)CCO	255249255	NVRQSAQBQUUGHN-DUQBTCFRSA-N	392.497	-3.078	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[C@H]2O)c(=O)nc1O	2356524664	MPSZUYSBWLEMIT-PJGXCUNHSA-N	382.218	-2.696	0	1	GAAF	
COCC(=O)N[C@@H]1CCN(C(=O)COC)[C@H](C(=O)N2CCC[C@H]2C(=O)OC)C1	2356645393	ONJGVPAZFSROER-RDBSUJKOSA-N	399.444	-1.081	0	1	GAAF	
NCC(=O)N1CCN(C(=O)c2cnccn2)[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1	25431162	HLDOODLOXPCJGY-DGCLKSJQSA-N	389.416	-2.517	0	1	GAAF	biogenic
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)COP(=O)(O)O	33807287	SQMNIXJSBCSNCI-QPXYYRDESA-N	389.250	-3.755	0	1	GAAF	in-vitro
C[C@H]1C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	95910547	YQLBRAQABHCUCV-POCBITATSA-N	376.358	-2.239	0	1	GAAF	biogenic,in-vitro
COc1cc2ccc(=O)oc2c(O)c1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356742182	ZHKAJLJMDJPZQR-DCCJMNMDSA-N	384.293	-1.222	0	1	GAAF	
COC(=O)[C@@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]12	2356754083	DKUJPZVAHYXRHF-ZCIXZAMCSA-N	390.385	-2.497	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1CC[C@]2(C)O	12725992	XBGJTRDIWPEIMG-NRGCPBIGSA-N	390.385	-2.007	0	3	GAAF	
CCc1cc(=O)c2c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1	59588471	JWDRIDMXLYRSLU-HFVZKWEFSA-N	384.337	-1.055	0	1	GAAF	biogenic,in-vitro
N=C(N)NCCC[C@H](N)C(=O)NC[C@@H]1CC[C@]2(O1)[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O	103265902	UJQKNLFRTCNYMV-XQKBIEOKSA-N	387.485	-3.609	0	1	GAAF	
COc1cc2ccc(=O)oc2c(O)c1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356742183	ZHKAJLJMDJPZQR-YGWNVWJJSA-N	384.293	-1.222	0	1	GAAF	
O=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCCN1CCOCC1	199374878	VJHDBCAFKRNYLO-RAEVTNRLSA-N	398.416	-2.616	0	3	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	3869384	ZJUKTBDSGOFHSH-YURGQWHYSA-N	384.418	-1.437	0	1	GAAF	
CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356662781	GLPRBHWGHBPDLD-IHUMJLSLSA-N	398.317	-4.734	0	1	GAAF	
C1CNCCNCCCN[C@@H]([C@H]2CNCCCNCCNCCCN2)CNC1	22442910	UFKVRQZMUTURNC-WOJBJXKFSA-N	398.644	-1.972	0	1	GAAF	
C[C@H](O)[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752671	IXOASERJLNPXSS-JNDRABAWSA-N	384.378	-3.963	0	1	GAAF	
O=S(=O)(O)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	38911393	FKBZMXMYVAMNPS-WOUKDFQISA-N	375.363	-2.263	0	1	GAAF	
COc1cc(O)c2c(=O)cc(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)oc2c1	95914977	UIKLIOIWCUSJML-LBWNCTQTSA-N	384.337	-1.176	0	1	GAAF	biogenic,in-vitro
NC(=O)c1ccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1	587221482	QDMDPYCREMRCBI-PSASIEDQSA-N	377.357	-1.034	0	1	GAAF	
CO[C@H]1OC[C@@H]2[C@H](C[C@H](O)[C@]2(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1C	2356415521	NRWUTPXRYNUSMI-JHYAWEBFSA-N	378.418	-1.803	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1C[C@@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527222	SZXKXCKLGCJCHL-CPCQDNFCSA-N	383.434	-1.379	0	1	GAAF	
CCCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356414540	YVFRKAACLWNICN-FWPJDLPFSA-N	394.417	-2.378	0	1	GAAF	
CC(=O)O[C@]1(C)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@@H]21	2356513190	VLUFXANAEVBCNO-HAFNNEQKSA-N	390.385	-1.864	0	1	GAAF	
CC(=O)O[C@]1(C)CC[C@]2(O)C=CO[C@H](O[C@@H]3C[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H]21	2356769114	ZCVRKCRGZHMMIB-SKQQNEMMSA-N	388.413	-1.201	0	1	GAAF	
N=c1nc(O)c2ncn([C@@H]3O[C@H](COC(=O)c4ccc[nH]4)[C@@H](O)[C@H]3O)c2[nH]1	1911579584	QCPXWEFKAZRXTO-QYVSTXNMSA-N	376.329	-1.251	0	1	GAAF	
O=C(C[C@@H]1O[C@H](CNC(=O)N2CCOCC2)[C@@H](O)[C@@H]1O)NCc1cccnc1	2356311723	BKDXMAZNLKKASN-XOSAIJSUSA-N	394.428	-1.381	0	1	GAAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356313550	IJVLHLCOMOKFHH-RXEKPINCSA-N	384.334	-4.826	0	1	GAAF	
COc1ccc2c(c1OC)O[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2	13481691	VKCKUXJIUMKEJF-IDKJJYJLSA-N	387.341	-1.823	0	1	GAAF	in-man
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	27723584	LMXOHSDXUQEUSF-AUZZLYAXSA-N	381.393	-2.063	0	1	GAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@@H]2O1	2356290240	MNEDMUMOCMFSGZ-QZPUYBJASA-N	387.433	-1.533	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356389916	KZKDOIBDOJKQAC-YZVWLKPBSA-N	385.325	-2.520	0	1	GAAF	
C[C@H](O)C[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356443292	HHHWKTJWCDPMMV-LWRKQCHESA-N	398.405	-3.574	0	1	GAAF	
N[C@H](CCCCN[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H](O)C1=O)C(=O)O	2356664608	BZFCRRVQZCIOBA-ZBGLXGBJSA-N	386.294	-2.717	0	1	GAAF	
COc1cc([C@H](O)[C@@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356683108	HRBNSHFVPHXBNS-ONHPFNNTSA-N	376.358	-2.740	0	1	GAAF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@]12O	2356718003	INUVSUQIYBWKRN-GBGCLUAASA-N	380.346	-4.493	0	1	GAAF	
O=C1C[C@H](N2CCOCC2)C(=O)N1CCN1C(=O)C[C@H](N2CCOCC2)C1=O	13116624	LXTFECPXKXJWRS-KBPBESRZSA-N	394.428	-2.094	0	3	GAAF	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	13537441	PWGDWJVZTCLOGM-RMPHRYRLSA-N	381.315	-1.399	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2o1	14490887	YXPDWQIPHUQHKB-QVDCYYDOSA-N	382.321	-1.022	0	1	GAAF	endogenous,in-man
N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)NCC(=O)O)C1=O	58568518	PMJKBRZXTVTAAY-STQMWFEESA-N	390.396	-1.609	0	1	GAAF	
CC/C=C\CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	35816333	NVTNXPADRDASMP-BHELATFJSA-N	394.417	-2.378	0	1	GAAF	
O=C1CCN([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)NP(=O)(O)O)O2)C(=O)N1	95635790	FRFYFGLTYZDEQR-SHYZEUOFSA-N	389.194	-1.797	0	1	GAAF	in-vitro
CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C(=O)NC(C)(C)C	1772579822	MYESREHHJSUXSD-QXEWZRGKSA-N	399.448	-2.140	0	1	GAAF	
CC(=O)O[C@@H]1C=C(CO)[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12	2356465696	DSSROTZNBIUOAZ-WLVUXSLRSA-N	388.369	-2.231	0	1	GAAF	
COc1cc([C@H](O)[C@@H](CO)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15113012	UKYKCLFPJXHNON-BBJIVYBFSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cccc(O)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587234833	AHZSDVBDUFHNEB-BPOSEPGKSA-N	397.384	-2.218	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O	28106471	RIJCHEVHFWMDKD-TUAOUCFPSA-N	388.469	-2.499	0	1	GAAF	
COc1cc([C@H](O)[C@@H](CO)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612774	UKYKCLFPJXHNON-ZSTCQHBASA-N	376.358	-2.388	0	1	GAAF	in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(O)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235039	CRYYUOOJXJSOAM-CXECBNLGSA-N	397.384	-2.218	0	1	GAAF	
NCC(=O)NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1	13800665	UFGFJKICQJTKHJ-UHFFFAOYSA-N	379.402	-1.119	0	1	GAAF	
Cc1cc2c(cc1F)[C@@](CN1CCOCC1)([C@@H](O)[C@H](O)[C@H](O)CO)NCC2	962095968	YRFZVLPNBCAQNX-YRXWBPOGSA-N	384.448	-1.118	0	1	GAAF	
COC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	45321367	CYLSCOJEVMRAAT-OBBGECFZSA-N	397.358	-2.032	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@H]1O	95920954	URUDPLVSVSVLMS-YAKZUKCFSA-N	379.318	-4.007	0	1	GAAF	in-vitro
CN1C(Br)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)[C@@H]21	169319304	WGHUCFVNYQKFRO-PBXMGIMNSA-N	375.179	-2.316	0	1	GAAF	
NC(=O)CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	535384729	QIZONDXKUQRKHI-LKEWCRSYSA-N	388.277	-1.519	0	1	GAAF	in-vitro
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@@H](C)CC[C@]45O)[C@]3(O)[C@@]1(C)O2	104371339	KFWCNRCQYZWAFT-DJXWMDBWSA-N	398.452	-1.015	0	1	GAAF	in-man
CC(=O)O[C@@H]1C=C(CO)[C@@H]2[C@@H]1C=CO[C@@H]2O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356465695	DSSROTZNBIUOAZ-PZNQCHBBSA-N	388.369	-2.231	0	1	GAAF	
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H](C)[C@@H](O)c2cnc3[nH]c(=N)nc(O)c3n2)[C@@H]1O	2356714978	BPYVAMUCYHHHRM-JVDXHDNLSA-N	397.388	-1.542	0	1	GAAF	
CSc1nc(=O)[nH]c2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1567900	PSXRCOBDFZNYMG-ODDSTHBYSA-N	380.386	-1.417	0	1	GAAF	
COc1cc([C@@H](O)[C@H](O)CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	135641126	HRBNSHFVPHXBNS-GGWCFCNESA-N	376.358	-2.740	0	1	GAAF	
CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@@H]1O	169729068	YAYTVVTUAMFUSD-QSDJMHMYSA-N	398.807	-1.001	0	1	GAAF	
Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95921501	MNTNJRUTWUIKTI-PVLDVPJISA-N	386.357	-2.782	0	1	GAAF	
O=P(O)(O)N[P@@](=O)(O)O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	301054532	FCRMTSGXHCKCEX-TXICZTDVSA-N	389.083	-2.658	0	1	GAAF	in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@](CN1CCOCC1)([C@@H](O)[C@H](O)[C@H](O)CO)O2	587402086	XQKLLNRMBHHZII-ZAWLATJESA-N	396.440	-1.312	0	1	GAAF	
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O	2356289022	OHUIPXWGGGSARE-QUEVPRLRSA-N	376.475	-1.083	0	1	GAAF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@](C)(O)C[C@@H](O)[C@]12O	2356517398	IPTRSKQQZMUJQM-KGDUGZIFSA-N	378.374	-3.074	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@H]2CO	2356523285	MAHXAEHBKGBEBY-IKUILLSPSA-N	390.385	-2.149	0	1	GAAF	
COC(=O)[C@H]1C(=O)O[C@H]2C[C@H](C)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	299819856	BYAUOAQLDKGCIR-HLMYAEIBSA-N	390.385	-2.210	0	1	GAAF	
OC[C@@H](O)[C@@H](O)[C@@H](O)CN(CCc1ccccc1)C[C@H](O)[C@H](O)[C@H](O)CO	653878825	WBPWHXIDMDFSLH-ARAZSQDJSA-N	389.445	-3.319	0	1	GAAF	
COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)ccc1O	238772303	XIMYPIWCALSSQZ-QWIQOESASA-N	376.358	-2.388	0	1	GAAF	
CC(C)CN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@H](S(N)(=O)=O)C2)[C@@H]1N	618014621	NFRKVGSQFPWXLD-CYZMBNFOSA-N	389.478	-1.583	0	1	GAAF	
CO[C@H]1O[C@H](CO)[C@H](O)C2=C1SC[C@]1(C[C@H](O)[C@H](O)[C@H]([C@H](O)CO)O1)O2	96928715	KGDVAGDFTFMGDN-NXXCFDCXSA-N	396.414	-2.754	0	1	GAAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356663236	YXXUALFWUPNWDH-JLXNPBSMSA-N	384.334	-4.826	0	1	GAAF	
C[C@@H]1OC(c2cc(Cl)ccc2O)=N[C@@H]1[C@@H](O)[C@H](O)C(=O)NC(CO)CO	2356818163	DQWZJXAZNNVHLN-DRGUQFHNSA-N	388.804	-1.229	0	1	GAAF	
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CNC(=O)CO)[C@@H](O)[C@H](O)[C@H]1N	28655058	IENGSZJTRYWVQS-JISKZQGPSA-N	380.398	-5.966	0	1	GAAF	
OC[C@H](O)CCCC[C@@H](O)C[C@@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	169370637	ABLRAGJKLQYRRX-BCOHLGCSSA-N	395.493	-2.402	0	1	GAAF	
COCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857611865	RAWNPQRYXIHMNE-WOUKDFQISA-N	390.378	-2.606	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C=CCP(=O)(O)O)C(=O)O	2356402294	DDLKXVROBQHLLI-RNJXMRFFSA-N	380.294	-3.003	0	1	GAAF	
CC(=O)O[C@]1(C)CC[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356454193	BZSUBLJAJWNODC-AWTORQTNSA-N	390.385	-1.864	0	1	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	13370615	MVLVZZLLWUAMRM-XDVANKHISA-N	394.373	-3.239	0	1	GAAF	in-man
CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O	45484114	LIXBTAXTZTYBRN-BQUSMCMVSA-N	386.405	-2.302	0	1	GAAF	
CC(=O)OC[C@@H]1O[C@H](NNN)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2356846533	XGDNXAIGCFQMEG-YHQUGGNUSA-N	377.350	-1.963	0	1	GAAF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@](=O)C[S@](C)=O	5410770	ZIMCIWWBWLSQCN-WCWSMMPZSA-N	377.444	-2.053	0	1	GAAF	in-vitro
C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	28523827	AOKQNZVJJXPUQA-GAWUUDPSSA-O	378.258	-3.140	0	1	GAAF	in-vitro,metabolite
NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	73314432	PECXPDOXZCZHML-YBXAARCKSA-N	393.443	-2.580	0	1	GAAF	
CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@@H](O)CO)O1	100776986	RYNMENUEBZLOQZ-GVPNVWMXSA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
CC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1	219224306	DZSDDKNXMARQMJ-NUFQGRFVSA-N	392.518	-1.247	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C(=O)O)CC[C@H]12	238756925	KBSHFBMEJDATRW-ORFFDTSNSA-N	388.325	-2.081	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356514269	BNFFXQFOYCHESC-SDEHUREGSA-N	394.417	-2.376	0	1	GAAF	
NC1=N[C@@]23[C@H](N1)[C@H](COC(=O)NS(=O)(=O)O)N=C(N)N2CCC3(O)O	90636267	JKKCSFJSULZNDN-LYAQYDMKSA-N	379.355	-4.418	0	1	GAAF	endogenous,in-man
C[C@]1(O)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	257590903	WAXHVHOTAZULHY-JIELEPEGSA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
C[C@@H]1CC(=O)[C@@H]2[C@@H](CC(=O)O)CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356354165	GOUKNTWZECJCMH-VGUXRXRUSA-N	390.385	-1.909	0	1	GAAF	
CS[C@@H]1N=C(N)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	98043961	VLFVFMNOAJKLEN-YOHZANMFSA-N	395.334	-1.287	0	1	GAAF	in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CC(=O)O)[C@@H](O)[C@H]1O	33495072	QMCLXDWCCQCWGE-JJNLEZRASA-N	389.261	-1.686	0	1	GAAF	
CCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H]1CO	238756455	JFNOZOIQSSNDRN-ULDCHOOKSA-N	397.425	-5.295	0	1	GAAF	
COc1c(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(=O)oc2c1O	2356531859	BPYWNEVWMJOXLO-IRZJOUEDSA-N	386.309	-1.609	0	1	GAAF	
C[C@@H](CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	3927902	JQWABENXVMJJMW-CIUDSAMLSA-N	393.418	-1.682	0	1	GAAF	in-man
NC(=O)c1c(-c2ccco2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	73160875	BKBCMMMDTSVLLF-BFUWWNBMSA-N	375.341	-1.016	0	1	GAAF	
CC/C=C\CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85866580	NVTNXPADRDASMP-PLPIYWSFSA-N	394.417	-2.378	0	1	GAAF	in-man
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@@]45O)[C@]3(O)[C@@]1(C)O2	104371325	KFWCNRCQYZWAFT-OPDHUSJYSA-N	398.452	-1.015	0	1	GAAF	in-man
CC1=C[C@@H]2[C@@](O)([C@H]1O)[C@H](O)[C@](O)(CO)[C@@H]1OC(C)(C)[C@@H]3C(=O)C[C@@H](C)[C@@]2(O)[C@H]31	136357539	ZCRNYQYHLSLSTH-JCOQLVJSSA-N	398.452	-1.498	0	1	GAAF	
C[C@@H]1O[C@H](NCCNCCN[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	19366772	OOMPMWCWOVUHFP-UEOCTWEVSA-N	395.453	-4.590	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](/C=C\CP(=O)(O)O)C(=O)O	34242210	BMFVTRZNBFRUMH-HNGIEESUSA-N	381.278	-2.404	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	37253583	LMXOHSDXUQEUSF-NAEKUARMSA-N	381.393	-2.063	0	1	GAAF	
CC(C)C[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	40407017	AEGAELNCDVSTRA-VZTQMQIXSA-N	380.405	-1.056	0	1	GAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(N)=O)O1	38191920	KJWFCLCEUZUZFP-BYBVIHBISA-N	393.349	-4.609	0	1	GAAF	in-vitro
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C)[C@@H](O)C[C@@H]12	2356559313	FTOKJPLQUSVDHI-CMEFUXHOSA-N	388.369	-2.087	0	1	GAAF	
NC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	15214496	YTQZSTSOCQKOIE-CIUDSAMLSA-N	385.377	-3.150	0	1	GAAF	biogenic
Cc1cn([C@@H]2C=C[C@@H](CNC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26483787	NZJOJNOTAJWYIR-KJRLAJNESA-N	397.340	-1.905	0	1	GAAF	
NC(=O)CNC(=O)C1=C[C@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	33684903	WCYHHXBCXIOQPM-YGOYTEALSA-N	375.428	-1.952	0	1	GAAF	biogenic
COc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	49018545	TWJSGLFKFKMPGI-DEGSGYPDSA-N	378.234	-2.143	0	1	GAAF	
C[C@H]1C[C@@H]2OC(=O)[C@H]3[C@@H]2[C@]1(O)CO[C@@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255214726	HEMJJAMBCLSDOJ-WYDAMWJBSA-N	376.358	-2.912	0	1	GAAF	
C[C@H]1OCC2=C([C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)COC2=O	2356382047	LDRPPOYZLDQYLI-GGRYJRNRSA-N	376.358	-2.948	0	1	GAAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1O	14923393	JHUGCRSKMUFKHR-FJFJXFQQSA-N	380.770	-2.099	0	1	GAAF	biogenic
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc21	15043861	VNIXZLMYLWKZLU-JWRDJUAZSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(C(=N)N)[C@H]3O)N2C1=O	26288763	KKRSGCJSFZAGFA-YGJAXBLXSA-N	394.476	-1.173	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(C(=O)O)=CC[C@@H]12	238732671	AYRQUPRKTDTPEN-OKJRHFOLSA-N	388.325	-2.225	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)NCCC(=O)O	257426779	GMURXYJSTRMISD-QWSPTSKMSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
CCCC=CCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356404380	MOOXSHZEQJWTJN-PEISMGNISA-N	394.417	-2.378	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21	15043851	KZKDOIBDOJKQAC-CKMFWADWSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
C=CCNC(=O)N[C@@H]1CCN(C(=O)c2cnccn2)[C@H]1C(=O)N(C)CC(N)=O	25204609	DDBBGTUOGZGSJS-BXUZGUMPSA-N	389.416	-1.511	0	1	GAAF	biogenic
C[C@H]1O[C@@H]([C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	27764272	KUCHJUZRDGYEDY-HNLNHAGNSA-N	384.385	-2.299	0	1	GAAF	
O=C(O)[C@H](CCc1c[nH]c2ccccc12)NC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	95619755	WACCHYXNEMWDFW-VNIVASGNSA-N	380.397	-1.055	0	1	GAAF	endogenous,in-man
CCC(=O)N[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)[C@H](O)[C@H]1O	238756915	JFNOZOIQSSNDRN-CIMQFMRWSA-N	397.425	-5.295	0	1	GAAF	
CC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356384435	QDHLEWHLZYMQGA-WQUPLHPJSA-N	398.405	-3.574	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@H]2O	2356411465	PVPIPGMAEAJMTH-SCJBIRRISA-N	378.330	-3.514	0	1	GAAF	
CC(C)C[C@H](NC(=O)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O	72142247	HRDSCLIIOAEIAQ-HFTJKPBSSA-N	399.400	-1.449	0	3	GAAF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)C[C@@]3(C)C[C@@H](O)CN3)O2)c(=O)[nH]c1=O	28226912	QQJZDXXMFYEMRX-CXQPVBBHSA-N	382.417	-1.887	0	1	GAAF	
COc1cc(C=CC(=O)O[C@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)cc(OC)c1O	2356526800	MFVPONXXQJAXCJ-UTVHMOSLSA-N	386.353	-1.234	0	1	GAAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CN1O	29481632	WHHIULQWLVQIEP-YHBOFVJASA-N	385.373	-3.013	0	1	GAAF	
O=P(O)(O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(S)nc(O)nc32)[C@@H](O)[C@@H]1O	100054103	GRTRLPZIJODDLV-DMYOBPJESA-N	380.275	-2.064	0	1	GAAF	world
NS(=O)(=O)OCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299838569	VHHIWIMXWFWGMY-ZEBDFXRSSA-N	380.397	-4.684	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C(=O)O)CC[C@@H]12	2356431718	CBXLCEGPMWRVQS-WAMMEYNRSA-N	390.341	-2.145	0	1	GAAF	
O=c1[nH]c(=O)n([C@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1I	26278857	RCNVWVGXQUQABH-NRFSWKIWSA-N	386.167	-1.531	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O	39820760	LMVOVCYVZBBWQB-SDDRHHMPSA-N	389.453	-1.899	0	1	GAAF	biogenic
C[C@H](NCCN[C@H](CCCCNC(=O)C[C@H](O)C(=O)O)C(=O)O)C(=O)O	85553274	WLQOWIYGAYASCA-AXFHLTTASA-N	377.394	-1.786	0	1	GAAF	in-vitro
N[C@@H](CCC(=O)N[C@@H](CSC[S@](=O)C[C@H](N)C(=O)O)C(=O)O)C(=O)O	238743891	CRLYAAOHBUHVOA-KGONQNTNSA-N	399.447	-2.401	0	1	GAAF	
Nc1nc2c(ncn2[C@@H]2CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	98208632	SFDKINXNYLIXHS-HXOWADHMSA-N	377.250	-2.527	0	1	GAAF	in-vitro
C[C@]1(O)[C@H](OS(=O)(=O)O)CN2C(=N)N[C@H](COC(=N)O)[C@H]3NC(=N)N[C@]321	2356674118	WCRVMRJRFVAGMW-YNYXXYDSSA-N	393.382	-3.151	0	1	GAAF	
Nc1ncnc2c1nc(S)n2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	48999981	HUXVWFKUYYDDSZ-BDXYJKHTSA-N	379.291	-1.574	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	169418328	HLXRWTJXGMHOFN-BGQJOWEMSA-N	388.369	-1.943	0	1	GAAF	in-vitro
O=C(O)C[C@@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc21	238750623	KZKDOIBDOJKQAC-BAUSPSPZSA-N	385.325	-2.520	0	1	GAAF	
NC(=O)c1ccc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2c1	587224475	ZZDHWNISADWZBM-WPRPVWTQSA-N	377.357	-1.034	0	1	GAAF	
CCC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]1O	2356456214	VHNGEMFBXNSVGJ-LALFFZLASA-N	397.425	-5.295	0	1	GAAF	
O=C(C=Cc1ccccc1)OC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356477975	OIHPPMVRCNQMAV-CAJIMINQSA-N	384.381	-1.580	0	1	GAAF	
CC(C)=CC(=O)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854267	MVLVZZLLWUAMRM-NTYRZZAGSA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
COc1cc(C[C@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	14817990	OFPQILBGSKDVRR-HSHUAYRYSA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O	96900960	YAYTVVTUAMFUSD-AEISUSGSSA-N	398.807	-1.001	0	1	GAAF	
C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	28523826	AOKQNZVJJXPUQA-XJCFNFQFSA-O	378.258	-3.140	0	1	GAAF	in-vitro,metabolite
C[C@H](CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	59172212	JQWABENXVMJJMW-HRDYMLBCSA-N	393.418	-1.682	0	1	GAAF	endogenous,in-man
O=C1CC[C@H](Cc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]3C(=O)O)c2)O1	95617847	RALBOGKBFZBDKY-LDNOIPHRSA-N	398.364	-1.454	0	1	GAAF	in-man
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC(=O)[C@@H]2C	238782234	LPOVXLVQNSEZGE-CWEQJJPGSA-N	388.369	-1.943	0	1	GAAF	
CC[C@@H](C)CC(=O)NC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O	29038170	AXEIDINNOQDDSE-JXNBBWSASA-N	388.417	-1.507	0	1	GAAF	
C[C@H](O)C(=O)OC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@@H](O)[C@@H]1NC(=O)CO	2356474985	LIVSZKTWYDYFFE-MXKZARGUSA-N	379.318	-4.163	0	1	GAAF	
C[C@H](N[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)C(=O)O	13487212	UUEQDEICBVKJIL-UFGQHTETSA-N	394.277	-2.376	0	1	GAAF	
CO[C@H]1[C@@H](C)[C@@H]2CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]3C(=O)O[C@H]1[C@H]23	2356450681	FVKLTBGACRWXHH-MSCJFVOKSA-N	390.385	-2.402	0	1	GAAF	
CCC(=O)N[C@@H]1[C@H](O[C@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O	2356456216	VHNGEMFBXNSVGJ-ZHFRATAWSA-N	397.425	-5.295	0	1	GAAF	
COc1cc([C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15112948	JUYHDXTVLYGGTJ-KVHUQFIWSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CO)C(=O)O	39817276	XVWDJUROVRQKAE-QLFBSQMISA-N	380.445	-1.268	0	1	GAAF	biogenic
CC/C=C\CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	85866584	NVTNXPADRDASMP-BWMHFIOKSA-N	394.417	-2.378	0	1	GAAF	in-man
C[C@@H]1[C@H]2CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]3C(=O)O[C@H]([C@H]32)[C@@H]1O	255272827	VFBJKEKWRZAYGB-JVDFVZOCSA-N	376.358	-3.056	0	1	GAAF	
C[C@H](O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O	14916909	IXOASERJLNPXSS-CPEAOZCLSA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1ncn2[C@H]1OC2=C[C@](C(=O)O)([C@H](O)C(=O)O)O[C@@H]2[C@@H]1O	83921975	IAPZXUKYTCQQFE-AXKKESAHSA-N	379.285	-2.150	0	1	GAAF	in-vitro
O=COC[C@@H](CO[P@@](=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O)OC=O	40164573	GUBXYMKIJFOYOA-RYJPWIOHSA-N	390.234	-3.979	0	1	GAAF	in-man,metabolite
CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O	2356662784	GLPRBHWGHBPDLD-OXSHUOLDSA-N	398.317	-4.734	0	1	GAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	29554514	XGUZGCFMUOQULB-GUQAGPMPSA-N	380.354	-5.111	0	1	GAAF	
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)[nH]1	34569913	LVHDDSZQFIKYOE-SHYZEUOFSA-N	388.162	-1.589	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	39806344	IULKWYSYZSURJK-UPJWGTAASA-N	387.481	-1.192	0	1	GAAF	biogenic
Nc1ncnc2c1ncn2[C@@H]1OC(=C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	2356436731	YNKCTZQHSHSLNN-AGXDCVEGSA-N	379.377	-1.938	0	1	GAAF	
Cn1c(=O)[nH]c2c(nc(Br)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N	102034830	ARCQKBJLXQUYRZ-BDXYJKHTSA-N	376.167	-2.083	0	1	GAAF	
CC(=O)OC[C@@H]1C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356657880	WULASHYSJRHJKR-YBWFXTCSSA-N	390.385	-2.151	0	1	GAAF	
CC(=O)NC(=O)OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2356681733	FBNNEFYOBAXXOL-GCDPNZCJSA-N	396.360	-1.878	0	1	GAAF	
CSCC[C@H](N)C(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49068136	MUIFRRWPJKQRBG-RRWGEUTLSA-N	398.445	-1.349	0	1	GAAF	
CCCCCCO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85866239	LOVPBJMHVBJKQS-UYHZPFAVSA-N	396.433	-2.154	0	1	GAAF	in-man
Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](CO)CSCC[C@@H](N)C(=O)O	169318006	XQLFDQXZBIWRON-IVZWLZJFSA-N	386.434	-1.188	0	1	GAAF	
CCCCN1CN(CCCC)[C@@H](N)[C@@H]2C1=NCN2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	169692217	AJKVQOHLXGPTET-OJUAWKFGSA-N	385.509	-1.074	0	1	GAAF	
COc1cc2c(=O)ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356578630	YYDFZHAEFGGSIC-UOSRWGBYSA-N	384.337	-1.011	0	1	GAAF	
CNC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	5762966	QXIRQEYFDVIBTN-YNEHKIRRSA-N	376.417	-1.547	0	1	GAAF	
COc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)cc1	142257474	LILHPDXFNPJEJC-RKQHYHRCSA-N	380.371	-1.161	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC=C12	2356527859	JUUXJEFDOVFXHJ-NDKMVHIESA-N	386.353	-2.309	0	1	GAAF	
C[C@H](CC(=O)O)C(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356657790	UCLRISWUPMTSAO-HDZFGOLASA-N	386.353	-1.136	0	1	GAAF	
N=c1nc(O)c(NC=O)c(N[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)[nH]1	2356865593	VKMYTDDVUBGBDH-FTWQFJAYSA-N	381.238	-2.869	0	1	GAAF	
COCC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1	25429562	CBUGAHDIDZSNEM-CHWSQXEVSA-N	383.449	-1.342	0	1	GAAF	biogenic
NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	27643248	GCBHWAQIGQVNSJ-JTQLQIEISA-N	387.370	-1.502	0	1	GAAF	
NS(=O)(=O)c1cccc(NC(=S)N[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1	28825902	UGNXAPCRFHTOCF-OOCWMUITSA-N	393.443	-2.580	0	1	GAAF	
Cn1nc(N)c2nn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nc(S(C)(=O)=O)nc1c23	49014522	PMLZQXHUAMDIEG-LKBRSXORSA-N	399.389	-2.690	0	1	GAAF	
O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	238780655	WLHXBJPMRVOKHX-NKZXIBDPSA-N	376.318	-4.698	0	1	GAAF	
COc1cc([C@H](O)[C@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356531259	UKYKCLFPJXHNON-ISFQMUQJSA-N	376.358	-2.388	0	1	GAAF	
COc1cc(C(=O)CCO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356531736	KWRHJZNUZCFLAG-SOKJMZBUSA-N	388.369	-1.201	0	1	GAAF	
Cc1c(C(=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)nnn1Cc1ccccc1	40914688	UGVPDEIBFIRVFC-QVDCYYDOSA-N	379.369	-1.408	0	1	GAAF	
Nc1nc2c(ncn2C[C@H](COCP(=O)(O)O)OCC(=O)O)c(=O)[nH]1	73221307	YRDQHYTYGMNROH-ZCFIWIBFSA-N	377.250	-1.677	0	1	GAAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356313547	IJVLHLCOMOKFHH-IALPZRARSA-N	384.334	-4.826	0	1	GAAF	
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	2356822001	FQZPTCNSNPWHLJ-RWMBFGLXSA-N	387.481	-1.192	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NC[C@@H](N)CP(=O)(O)O	26576781	ZTQUGLCNLAPRQV-YWVKMMECSA-N	382.354	-2.060	0	1	GAAF	
CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12	31166055	NTXYRYAVOMIMPH-RYOLYAODSA-N	388.369	-2.231	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1OC	85541104	DHNNEMKGTXETQO-LOYJVZSRSA-N	384.337	-1.011	0	1	GAAF	biogenic,in-vitro
CO[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	6030217	WVXCVWNSJUNIRQ-GNJVNEQFSA-N	378.491	-1.229	0	1	GAAF	in-vitro
C[C@@H]1CN(c2ccc(S(N)(=O)=O)cc2)[C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2C1	215088783	BJVVFDANNCFPQT-JWFUOXDNSA-N	394.457	-1.145	0	1	GAAF	
NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1	3055117	XVUOCYHMPCKSQH-UHFFFAOYSA-N	388.490	-1.001	0	1	GAAF	
CO[C@]1(NC(=O)[C@@H](Cc2ccccc2)NC(C)=O)CN(S(=O)(=O)O)C1=O	13368566	ZYSBTKIREXDSNL-IUODEOHRSA-N	385.398	-1.162	0	1	GAAF	biogenic
O=C1CC[C@@H](Cc2cc(O)cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c2)O1	2356346456	RUSMDDXSDLDLKU-XNAAFGQUSA-N	384.337	-1.089	0	1	GAAF	
CCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1CC[C@H](O)[C@H](O)[C@H]1O	26566529	YXNZUCUBFADYBS-UYLCUJDWSA-N	396.440	-1.197	0	1	GAAF	
O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1	33979235	QHWZTVCCBMIIKE-CHKWXVPMSA-N	388.162	-1.589	0	1	GAAF	in-vitro,metabolite
CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O	40943588	YAYTVVTUAMFUSD-KSQLKPTDSA-N	398.807	-1.001	0	1	GAAF	
CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	66114061	JMWXVVGVHXWFKB-LBELIVKGSA-N	399.374	-1.627	0	1	GAAF	
COC(=O)[C@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)CC(=O)[C@@H]12	2356451581	KQGSDMCIGIRIDU-VZNKOOEASA-N	390.385	-2.210	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	33830089	YXPDWQIPHUQHKB-OQAPJDJNSA-N	382.321	-1.022	0	1	GAAF	biogenic,in-vitro
COc1cc(C[C@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c1OC	85944661	OFPQILBGSKDVRR-MRGVAZERSA-N	390.385	-1.871	0	1	GAAF	in-man
COC[C@@H]1O[C@](COC)(O[C@H]2O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2356383735	XCYYEVBZSZMCOZ-STUFHPOHSA-N	384.378	-3.433	0	1	GAAF	
NCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356682794	UUOYCSHZBWMICY-PDEVNALCSA-N	399.349	-5.886	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21	15043845	KZKDOIBDOJKQAC-RRIZRRDFSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CO[C@H]1C=C2[C@H]([C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)[C@@](C)(O)C[C@H]2O	199789665	JBDAUMZAHCQFLU-LGBMWVDKSA-N	378.374	-2.810	0	1	GAAF	
C[C@@]1(O)[C@@H](O)[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356421261	DCMBJUSPXCDZSO-GTMYSXLASA-N	380.346	-4.493	0	1	GAAF	
N=C1CCCC(O)(O)[C@@H]2NC(=N)N[C@@H]2[C@@H](COC(=O)NCCCCCCN)N1	1772657486	XWIUEJALQNKAHX-MRVWCRGKSA-N	399.496	-1.103	0	1	GAAF	
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@H](O)CO)O1	2356285834	RYNMENUEBZLOQZ-GTLFRPPPSA-N	382.406	-3.155	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](CO)O[C@H]1O	2356342167	LJORHONFMDUUHP-ASRGXLGBSA-N	397.333	-5.161	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]12	13479083	IBFYXTRXDNAPMM-XYSKGHBYSA-N	388.369	-2.229	0	1	GAAF	
CSc1nc2c(c(=O)[nH]1)c1c(N)ncnc1n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998603	INGGVNQBMDKRNM-ZDQQJBFNSA-N	380.386	-1.417	0	1	GAAF	
CCC(=O)N[C@@H]1[C@@H](CO)O[C@H](O[C@H]([C@@H](O)CN)[C@H](N)[C@H](O)CO)[C@H](O)[C@H]1O	136271938	JFNOZOIQSSNDRN-KLIZIYMWSA-N	397.425	-5.295	0	1	GAAF	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257475592	LOVPBJMHVBJKQS-MJJXRLSDSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
COc1cc(C=CC(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	2356618993	QFANHVSTFUFXPE-FGYQQCIJSA-N	386.353	-1.234	0	1	GAAF	
CCCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356658405	RFTVPISLSLSNJX-OTVYUZCLSA-N	396.433	-2.152	0	1	GAAF	
O=c1[nH]c(NO)nc2c1ncn2[C@@H]1O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]1O	95636274	JNJNHQUHVMJMCM-UUOKFMHZSA-N	381.238	-3.057	0	1	GAAF	in-vitro
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc21	201449284	VUOBHTNOZBSOJN-UHFFFAOYSA-N	382.442	-1.464	0	3	GAAF	
CC(C)=CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	86049941	NYSQQJIJJJAWCE-ZTWJCESXSA-N	380.390	-2.768	0	1	GAAF	in-man
C[C@]1(O)C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	238760502	YSIFYNVXJOGADM-MABFNDLUSA-N	392.357	-3.124	0	1	GAAF	
Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O	40873029	GXFZKOJDWJGAMN-XNIJJKJLSA-N	381.437	-1.062	0	1	GAAF	
O=C(O)[C@H]1O[C@H](O[C@H](CO)[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356540612	DMKJXRLRPWAHAN-XMEZSZIISA-N	386.306	-5.944	0	1	GAAF	
CO[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OCc1ccccc1	2356619765	STEUNQVYORPSTK-UXYCFDLXSA-N	386.397	-1.240	0	1	GAAF	
CC(=O)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@@H]1O	2356691855	ZBTNSISQNMLJPX-NMFUWQPSSA-N	387.462	-2.245	0	1	GAAF	
CNCc1cn(C[C@@H]2O[C@H](CC(=O)NCc3cccnc3)[C@@H](O)[C@@H]2O)nn1	2356856166	RXZPZJQPGDKTHY-YALNPMBYSA-N	376.417	-1.412	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	34155138	XRKBRPFTFKKHEF-AOXFTONLSA-N	386.353	-1.234	0	1	GAAF	in-vitro
CO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@H]2O)[C@@H](O)[C@@H]1NC(C)=O	40701070	IGFUZMWSENIJDZ-HMXLVDTKSA-N	396.393	-4.633	0	1	GAAF	
C[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@H]1CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716694	VFBJKEKWRZAYGB-LAKAAQSRSA-N	376.358	-3.056	0	1	GAAF	
COc1ccc(CNC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1OC	61931308	KDTAXIRIZYVKST-MWQQHZPXSA-N	393.396	-1.037	0	3	GAAF	
C[C@H](O)[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	34472020	IXOASERJLNPXSS-XGGBVMGTSA-N	384.378	-3.963	0	1	GAAF	
COc1cc([C@@H](O)[C@H](CO)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257554721	UKYKCLFPJXHNON-OLHNTFIZSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
COC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356822398	FVAIJXKCYZKCGF-SSPSHXNLSA-N	376.358	-2.314	0	1	GAAF	
Nc1nc(O)c2ncn([C@@H]3O[C@H](CNS(=O)(=O)C4CC4)[C@@H](O)[C@H]3O)c2n1	169304831	MBRQNGADFXALIK-WOUKDFQISA-N	386.390	-2.185	0	3	GAAF	
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	4200888	YOPQWIDKFWJYCB-AAEUAGOBSA-N	389.416	-1.511	0	1	GAAF	biogenic
NCCNC(=O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O	22026381	NXDGOVLMLAOEFZ-RYUDHWBXSA-N	388.421	-1.770	0	1	GAAF	
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](O)[C@H](O)CO)O1	40956769	VNVNHTKPFLFVHN-AVRHJQNXSA-N	381.378	-1.829	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@H]2CO	95911202	SPCURNZYGRLEBA-OUEWTLASSA-N	388.369	-2.373	0	1	GAAF	biogenic,in-vitro
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1	2356417983	TUQQTIKUBVNXIB-VVLHAWIVSA-N	385.486	-1.153	0	1	GAAF	
C[C@H]1[C@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356834286	KAEREVFDKQZLLX-FKXNKJTGSA-N	392.357	-3.941	0	1	GAAF	
CC(=O)OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12	72175697	NBKRLGNYGZWIQK-DSCVKUBOSA-N	381.337	-1.408	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)CO	257588238	VYRAJOITMBSQSE-JZWXWASESA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
COc1cc2occc(=O)c2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356453417	YACCTFMJFWLUHJ-FWGRZNJNSA-N	384.337	-1.011	0	1	GAAF	
CC(C)CC(=O)O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	13370609	ZIEQNJFDWXPCBV-BPJFHGCZSA-N	396.389	-3.160	0	1	GAAF	in-man
O=C(O)c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	14649826	BJNRLZLNIUCLKY-BZNQNGANSA-N	380.327	-1.609	0	1	GAAF	
CCOC(=O)Cn1c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106811	CULVROYYVCYLRO-SZAAMWCJSA-N	385.333	-3.357	0	1	GAAF	
C=C(O[C@@H]1[C@H](COP(=O)(O)O)O[C@@H](n2ccc(O)nc2=O)[C@H]1O)C(=O)O	2356342934	GIBUSWXCNXAMCD-BEYHFKMWSA-N	394.229	-1.700	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1	2356414555	YXPDWQIPHUQHKB-MOVJQLJTSA-N	382.321	-1.022	0	1	GAAF	
COC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)N1	6002465	ZOXJWMJCRUPUQY-VWYCJHECSA-N	386.405	-1.989	0	1	GAAF	
O=C(O)[C@H]1O[C@@H](O[C@@H](CO)[C@@H]2O[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	255206759	DMKJXRLRPWAHAN-BWMBYEKLSA-N	386.306	-5.944	0	1	GAAF	
NCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	535386649	XWCVZLLZJQABST-NEEJDUCQSA-N	399.349	-5.322	0	1	GAAF	in-vitro
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@@H](O)C[C@H]2CO	2356546836	SFKKPIKMISYKLY-WHFSMEOESA-N	392.357	-3.267	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)NCCC(=O)O	86036208	GMURXYJSTRMISD-RIBVFJTNSA-N	381.378	-3.219	0	1	GAAF	in-man
Nc1ccn([C@@H]2O[C@H](C(=O)NCCc3ccc(F)cc3)[C@@H](O)[C@H]2O)c(=O)n1	95599076	OMCHOHSJSXOGQR-KNCOVGOOSA-N	378.360	-1.057	0	3	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)[C@@H](O)C[C@@H]12	59588300	AMBQHHVBBHTQBF-KWVGIYOMSA-N	390.385	-2.151	0	1	GAAF	biogenic,in-vitro
CC/C=C\CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85866582	NVTNXPADRDASMP-CJDZCJQFSA-N	394.417	-2.378	0	1	GAAF	in-man
COc1cc(C(=O)N[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	26988423	ZQSHPWNKSZDOEK-PQNYFRGHSA-N	387.341	-1.666	0	1	GAAF	
C[C@@H]1O[C@@H](NCCNCCN[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	31904943	OOMPMWCWOVUHFP-BRBDFJPISA-N	395.453	-4.590	0	1	GAAF	
CC(=O)O[C@]1(C)C=C[C@@]2(O)CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356713722	QGUKKJOFEOKWKS-AWTORQTNSA-N	390.385	-2.212	0	1	GAAF	
N=C1N=C(O)[C@@H]2[C@H](N=C(c3ccccc3)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	49020857	HMOTWWAZXCIZJQ-IHQLAOASSA-N	389.368	-2.054	0	1	GAAF	
C[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	238736182	MWKBZBKSPMASKI-FPRHCUDKSA-N	386.397	-1.506	0	1	GAAF	
COC1=CC(=O)N(C)[C@@H](O)[C@]1(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(N)=O	2356858474	TUGUXROTUBROTM-XCACRMHXSA-N	378.334	-4.652	0	1	GAAF	
O=c1nc(Nc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13528482	IPILQIXCGGHAFS-RVXWVPLUSA-N	387.352	-1.165	0	1	GAAF	
CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	87527797	PKPZITUQXLANSE-ZSCXKYTFSA-N	397.377	-4.599	0	1	GAAF	in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(N)(=O)=O)[C@H]2SC1	147897178	WYXXAJNUDSVOFN-LDYMZIIASA-N	393.399	-2.423	0	1	GAAF	
NCCCC[C@H](NCC(=O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)CO)C(=O)O	2356516303	SRZFVMRRVYUWSA-VFRUTBLMSA-N	388.310	-3.081	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC=C12	2356527862	JUUXJEFDOVFXHJ-XPPUICLSSA-N	386.353	-2.309	0	1	GAAF	
Nc1nc(NCCS(=O)(=O)O)c2ncn(CCOCP(=O)(O)O)c2n1	40937052	KOAUVYZZHCISJJ-UHFFFAOYSA-N	396.322	-1.140	0	1	GAAF	
COc1cc([C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	2356415798	XIMYPIWCALSSQZ-SIOVJARSSA-N	376.358	-2.388	0	1	GAAF	
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@H]1NC(=O)NC(=O)C1=N2	2356562804	FCASKLHVRFDIJB-NZBPQXDJSA-N	378.385	-1.564	0	1	GAAF	
C[C@@H]1C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]21	2356652071	NVCZOHBDSQMFSL-KFRGWDTJSA-N	376.358	-2.239	0	1	GAAF	
CC(C)[C@H](N)C(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(N)=O)C(N)=O)C[C@H](O)[C@@H]1O	2356849873	PMZDXYFMKBLTDM-SFBVEUQXSA-N	385.421	-3.648	0	1	GAAF	
CCCc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	27435119	BRUTXTPUNYEJLI-BLCHCQIASA-N	390.289	-1.199	0	1	GAAF	
O=C1NC(=S)NC(=O)C1C(c1ccc(O)cc1)C1C(=O)NC(=S)NC1=O	1863757	YMWCMYBYSFQCRE-UHFFFAOYSA-N	392.418	-1.230	0	1	GAAF	
CNc1nc(N(CCO)CCO)nc2c(NC)nc(N(CCO)CCO)nc12	28710644	GNNQFIKVYBOQFG-UHFFFAOYSA-N	396.452	-1.915	0	1	GAAF	
CC(=O)O[C@@]1(C)CC/C(=C/CO)[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238745163	GVJSQKBHGQEZPM-GHIBJSHHSA-N	376.402	-1.547	0	1	GAAF	
CC(C)=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356676010	KPQOKZBKDUUWME-RJAFSOAWSA-N	381.389	-1.644	0	1	GAAF	
CC1(C)S[C@@H]2[C@H](NC(=O)CSC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O	13369006	QDOGMOKSFVXEIZ-LHGNLISDSA-N	377.444	-1.237	0	1	GAAF	biogenic
O=c1nc(O)ccn1[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356787368	UUYNQEHFUZEDFS-UUEMIWKQSA-N	376.318	-3.976	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C[S@](=O)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527217	DFDWPCCVUMHAQZ-BQHGXFCYSA-N	398.445	-1.758	0	1	GAAF	
COc1cccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1	73164034	FDRZBXQMDGRHMI-NRKLIOEPSA-N	381.385	-1.349	0	1	GAAF	
O=P(O)(O)[C@H](O)[C@H]1O[C@@H](n2cnc3c(S)nc(O)nc32)[C@H](O)[C@@H]1O	95618666	GRTRLPZIJODDLV-SQEOIVCFSA-N	380.275	-2.064	0	1	GAAF	world
CC(C)=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356676011	KPQOKZBKDUUWME-UGEBGDRKSA-N	381.389	-1.644	0	1	GAAF	
NC(=O)NCCC[C@H](NC(=O)OCCCCn1ccc(=O)[nH]c1=O)C(=O)O	5845661	ZLTXAHQEDWHLQN-JTQLQIEISA-N	385.377	-1.055	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590705	NYSQQJIJJJAWCE-RTXVUZGWSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1	103242286	FONJWGKYSXVPEY-MBJXGIAVSA-N	386.386	-2.435	0	1	GAAF	
C[C@@H]1N[C@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	253637793	YDNAGMLOLXKHMZ-KPYMUPAYSA-N	397.428	-2.166	0	1	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2	13481692	VKCKUXJIUMKEJF-FJHDYFFUSA-N	387.341	-1.823	0	1	GAAF	in-man
CN(CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)C(=N)N	13800579	OGXPLQPIIFXSCV-UHFFFAOYSA-N	398.854	-1.601	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@H]2C	28538323	AMBQHHVBBHTQBF-OZIIXKNCSA-N	390.385	-2.151	0	1	GAAF	biogenic,in-vitro
N[C@@H](CO)C(=O)NCCCOCCCCOCCCNC(=O)[C@@H](N)CO	653700240	BFNZMPWIXIKMNW-KBPBESRZSA-N	378.470	-2.548	0	1	GAAF	
COC(=O)c1ccc(O[C@@H]2O[C@H](CNS(C)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)cc1	2178320016	XRVQDOWMHOJNMJ-NLRWUALESA-N	391.398	-1.791	0	1	GAAF	
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]21C	2356532869	ZVIHKNZXHPDVTM-NISYLLBUSA-N	390.385	-1.705	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C=CCP(=O)(O)O)C(=O)O	2356622217	BMFVTRZNBFRUMH-BIIVOSGPSA-N	381.278	-2.404	0	1	GAAF	
O=S(=O)(O)OC[C@H]1O[C@@H](Oc2cc(CCO)ccc2O)[C@@H](O)[C@H](O)[C@H]1O	2356689532	MIFBBUMQPIZMTL-XHJNMGKDSA-N	396.370	-2.067	0	1	GAAF	
COc1cc([C@@H](O)[C@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15112951	JUYHDXTVLYGGTJ-JJZYYVQFSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
NC(=O)CNC(=O)C1=C[C@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@@H](O)C1	25181507	GHCDUNZOXAKTST-MQIPJXDCSA-N	397.428	-1.450	0	1	GAAF	biogenic
O=C1NC(=O)[C@H](Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1	238740012	NUQRFPRDZSVOCX-BIDWDLNYSA-N	382.325	-2.292	0	1	GAAF	
OC[C@@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@@H](O)[C@H]1O	255225427	KZZZOJWMRBMLKD-DIFFEOOUSA-N	380.346	-4.636	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	257469828	KZKDOIBDOJKQAC-UEDLRYDDSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC(=O)[C@@H]2C	2356462987	LPOVXLVQNSEZGE-LYHYUSGWSA-N	388.369	-1.943	0	1	GAAF	
CCCCCCO[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438575	LOVPBJMHVBJKQS-DPFYSBOQSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	26668654	LMXOHSDXUQEUSF-OOWVUDNISA-N	381.393	-2.063	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)C(C)(C)SN=O	253664801	MPJKBQQBYUJGPA-URKRFGABSA-N	381.407	-2.400	0	1	GAAF	
CCCc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	49014320	BRUTXTPUNYEJLI-VHMYRRENSA-N	390.289	-1.199	0	1	GAAF	
CC(C)NC(=O)N[C@@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N(C)CC(N)=O	25196276	QQYDHWQBMLZZCG-RISCZKNCSA-N	391.432	-1.289	0	1	GAAF	biogenic
C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O	3870014	FMNCPUGORYYCEM-XKNYDFJKSA-N	390.393	-2.165	0	1	GAAF	in-vitro
CCOC(=O)C1CCN(C[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)CC1	58655678	JCIDLMJUELAXRU-SPWCGHHHSA-N	383.401	-1.569	0	1	GAAF	in-vitro
COc1cc(OC)c(OC)cc1CCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772598451	HZSVKZVOJZURNT-RHMWETHNSA-N	384.429	-1.184	0	1	GAAF	
CCO[P@](=O)(O)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	73169622	MHBWPAZGSOJLBN-VHQAPHLWSA-N	389.305	-1.743	0	1	GAAF	
CN(C)CCN[P@@](=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21	95563190	KSXQZGVGZPZJHS-UHFFFAOYSA-N	375.326	-1.056	0	1	GAAF	
CC[C@H](C)C(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356476274	GQFJRCIBYXHCSJ-SWHMIUPLSA-N	396.389	-3.161	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	2356586262	SFLYHLDZSLIEMY-DHWWCAJRSA-N	394.417	-2.378	0	1	GAAF	
O=C1C[C@H](O[C@H]2O[C@@H](CO)[C@@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1	14720059	ZNBBYALXAQXHJE-LTTQJJBYSA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@](O)(C(=O)O)O[C@@H]2[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	2356666446	YDQNYHURLBAFKH-HZTQMKCWSA-N	384.334	-4.525	0	1	GAAF	
COCN(CO)C1=N[C@@H](N(COC)COC)NC(N(COC)COC)=N1	2356851862	QKVDPZJIITYUSJ-CYBMUJFWSA-N	378.430	-1.540	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO)[C@@H](O)[C@@H]2O)c(=O)n1	29473475	KCRSQPCRIWCDHR-NVDALUKASA-N	397.277	-3.069	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	31371287	LJORHONFMDUUHP-VOGNPWKQSA-N	397.333	-5.161	0	1	GAAF	in-vitro
Cc1cn([C@@H]2C=C[C@@H](CNC(=O)C[C@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	58590397	NZJOJNOTAJWYIR-QEKSWQHZSA-N	397.340	-1.905	0	1	GAAF	
O=C(O)CN1CCN(CCn2cccc(O)c2=O)CCN(CC(=O)O)CC1	1857642191	CYEFWKSKINGJGZ-UHFFFAOYSA-N	382.417	-1.357	0	1	GAAF	
COC(=O)CC(CC(=O)OC)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	2356476275	GTGRGAOFROOWEL-DNJOBQDOSA-N	396.345	-3.159	0	1	GAAF	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	58547816	RJDOSQYVCVIUIH-VCTNXPOSSA-N	388.490	-2.117	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	13814989	HLXRWTJXGMHOFN-NIYGHMMESA-N	388.369	-1.943	0	1	GAAF	
CO[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	38447323	ALAHMYFVNKGZDB-ZSCXKYTFSA-N	397.377	-4.599	0	1	GAAF	
COc1ccc2c(c1)O[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	15047367	UOASSFRPBORTCT-OUCVOORDSA-N	387.341	-1.875	0	1	GAAF	endogenous,in-man
O=c1[nH]c(CF)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	49020542	KJHUHXWIRNCNTO-DPZNGPABSA-N	380.225	-1.682	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12	2356343911	WSELIHNWDGFXRQ-RHKHJREBSA-N	383.405	-1.771	0	1	GAAF	
C[C@H]1C[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356406799	HEMJJAMBCLSDOJ-MXIOOYCISA-N	376.358	-2.912	0	1	GAAF	
COC(=O)CSCC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCCC2)[C@@H](O)[C@@H]1O	2356825537	HEACUKUFAVWDSB-OXUXUCFPSA-N	390.458	-1.490	0	1	GAAF	
CCC[C@H]1C(=O)N(CS(=O)(=O)N[C@@H](CO)C(=O)OC)S(=O)(=O)N1C	29133049	KRRLRSWUESAQKC-IUCAKERBSA-N	387.436	-2.415	0	1	GAAF	
O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)cc1I	29234990	JSNZULXDTGTWIV-ULAWRXDQSA-N	384.126	-2.205	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	38321632	HLXRWTJXGMHOFN-VJUDAAIJSA-N	388.369	-1.943	0	1	GAAF	
O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(Cl)nc32)[C@H](O)[C@@H]1O	40718992	PDEHTPJGNSQPMN-PXMDKTAGSA-N	382.653	-1.086	0	1	GAAF	
OC[C@@H](O)CCCC[C@@H](O)C[C@@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	169720446	ABLRAGJKLQYRRX-NUZQFWTNSA-N	395.493	-2.402	0	1	GAAF	
C[C@]1(O)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@H]2C[C@H]1O	2356607461	WAXHVHOTAZULHY-RTQQQDHPSA-N	392.357	-3.124	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	2356709475	GFYOIYJJMSHLSN-NGZCFLSTSA-N	388.425	-2.238	0	1	GAAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N(C)C	49046218	XFBVAZQSPWDVFU-NHCYSSNCSA-N	385.469	-2.148	0	1	GAAF	
C[C@H](O)C[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356443294	HHHWKTJWCDPMMV-SZZDWBJCSA-N	398.405	-3.574	0	1	GAAF	
Nc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cccc1C(=O)C[C@H](N)C(=O)O	2356707369	SYBDIVKHFDAAJV-PTMIJKLKSA-N	386.357	-2.568	0	1	GAAF	
CN(C)c1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1	66077550	MFAJIHQJTZXQMR-NJAGFMFISA-N	390.404	-2.402	0	1	GAAF	
CCOC(=O)CN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O	95580545	VWZUYTBHCIIDSC-UHFFFAOYSA-N	388.321	-1.255	0	1	GAAF	
O=c1nc(O)c(I)cn1[C@@H]1CO[C@H](CO)[C@H](O)[C@H]1O	253693396	JSNZULXDTGTWIV-NGJRWZKOSA-N	384.126	-1.793	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(N)=O	1857540695	RFFWTYXPBTVUQX-JLIMGVALSA-N	389.409	-2.765	0	1	GAAF	
CC(=O)OC[C@@H]1O[C@H](NNN)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356846532	XGDNXAIGCFQMEG-VJTDZRGJSA-N	377.350	-1.963	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CC=C[C@@H]1C(N)=O	26187632	UIZRJBPVTFXXKV-MELADBBJSA-N	379.461	-1.362	0	1	GAAF	
CO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	40701072	IGFUZMWSENIJDZ-CKPXZXEKSA-N	396.393	-4.633	0	1	GAAF	
NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40953083	OXBCCGHEGGYYRL-MEQWQQMJSA-N	393.404	-1.810	0	1	GAAF	
NS(=O)(=O)O[C@@H]1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1	263621077	TWZVGIAZMOMKML-AIGBEWNKSA-N	392.408	-4.590	0	1	GAAF	in-vitro
N=C(N)CCNC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	38897011	PLLRYWJNYLNAQK-GUSNPEKLSA-N	395.376	-3.026	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1OC(=C[C@H](N)CC[C@H](N)C(=O)O)[C@H](O)[C@H]1O	2356436732	YNKCTZQHSHSLNN-DVHGNBHKSA-N	379.377	-1.938	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C=C[C@]2(C)O	2356575607	UCRVMCVPAMBXFT-PBQBWDDISA-N	388.369	-2.231	0	1	GAAF	
Nc1ncnc2c([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@@H]3O)n[nH]c12	34173282	IRJBTFARPMCXJX-LSLZSYFYSA-N	384.418	-1.368	0	1	GAAF	in-vitro
CC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356384433	QDHLEWHLZYMQGA-PDBGTNOXSA-N	398.405	-3.574	0	1	GAAF	
Nc1ncnc2c1nc(Sc1ncccn1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13743483	CDNFJLKHQIVJNM-WOUKDFQISA-N	377.386	-1.039	0	1	GAAF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@@](=O)C[S@@](C)=O	14712333	ZIMCIWWBWLSQCN-GWKYIMQASA-N	377.444	-2.053	0	1	GAAF	
C=C1[C@H](O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	31156417	AFFNBNJOIDYUQN-RYWXSTSXSA-N	388.369	-2.231	0	1	GAAF	
C[C@@H](O)[C@H]1OC(=O)C=C2[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34	144204250	XPNMRKYBBVWJQO-YHLPLSSQSA-N	382.365	-1.979	0	1	GAAF	
O=[P@@](O)(O[C@@H]1[C@H](O)[C@@](O)(CO)O[C@@H]1CO)O[C@H]1[C@H](O)OC[C@H](O)[C@H]1O	238735484	IVRNACYEVCBELO-RHUHEKDTSA-N	392.250	-4.640	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	1707741	HLXRWTJXGMHOFN-OPLLHBRWSA-N	388.369	-1.943	0	1	GAAF	biogenic,in-vitro
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21	13460066	VNIXZLMYLWKZLU-VBQGXZHSSA-N	385.325	-2.520	0	1	GAAF	in-man
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	84654039	RJMZKCMRTSJNMX-UWVGGRQHSA-N	389.325	-2.313	0	1	GAAF	
COC(=O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	2356431025	ZDBDOXQETOPICI-HXUMVBPMSA-N	388.413	-1.692	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	2356581732	IULKWYSYZSURJK-XQQFMLRXSA-N	387.481	-1.192	0	1	GAAF	
CC[C@@H]1C[C@H](NC(=O)[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)N(C)C1	2356770643	CWPMAVJRTHPUNS-IPAVCLOWSA-N	392.518	-1.042	0	1	GAAF	
CC(=O)OC[C@@H]1O[C@H](NNN)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356846531	XGDNXAIGCFQMEG-QNSTZXKLSA-N	377.350	-1.963	0	1	GAAF	
CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)/C=C/C(C)(C)C	53683873	FVBBTOIQETYGOA-JTPZDHBBSA-N	388.461	-1.558	0	1	GAAF	in-vivo
CCC[C@@H]1CN[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1	71789769	DKHKYHYYYGYWHY-QPKCJOTCSA-N	392.518	-1.199	0	1	GAAF	
O=C(O)c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	238746861	RZNWVDXVOICRCX-BZNQNGANSA-N	396.326	-1.904	0	1	GAAF	
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(=O)ccc2c1OC	238762707	KNQAVCPQDJOCNS-LHNVCGPYSA-N	384.337	-1.011	0	1	GAAF	
Nc1ncnc2c1c(I)nn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	27085416	BZFGDXJGWSIYQP-PLWWYIFASA-N	393.141	-1.375	0	1	GAAF	
CC[C@@H]1C[C@H](NC(=O)[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	2356770645	CWPMAVJRTHPUNS-WDOALSMWSA-N	392.518	-1.042	0	1	GAAF	
NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)CC(=O)O)C(=O)O	39813106	JDHOJQJMWBKHDB-VGMNWLOBSA-N	375.382	-3.153	0	1	GAAF	biogenic
Nc1nc(OCCO)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2n1	98208831	LGYJNJBQWIFPAM-XLPZGREQSA-N	391.277	-1.463	0	1	GAAF	in-vitro
COc1cc([C@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356597501	JUYHDXTVLYGGTJ-VVTBXBQFSA-N	376.358	-2.388	0	1	GAAF	
COc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)NCC(N)=O)C[C@H](O)[C@H]2O)cc1	2356319461	HYZXEONZKPRVQH-CXUUEIJPSA-N	381.385	-2.358	0	1	GAAF	
Cc1ncc(COP(=O)(O)O)c(CN[C@](O)(C(=O)O)[C@@H](O)C(=O)O)c1O	15604329	SMJZVFGOJYUMBO-JOYOIKCWSA-N	396.245	-1.987	0	1	GAAF	in-vitro
Nc1ncnc2c1nnn2[C@H]1C[C@@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	169359413	SZXKXCKLGCJCHL-BOYPTNNESA-N	383.434	-1.379	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C)cnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235200	GSXUHRZQHDOHDT-UJNKEFAKSA-N	396.400	-2.220	0	1	GAAF	
O=C(O)[C@H]1O[C@H](O[C@H](CO)[C@@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356540611	DMKJXRLRPWAHAN-SYIDLXKYSA-N	386.306	-5.944	0	1	GAAF	
CC1(C)S[C@@H]2[C@H](NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O	31545402	QDOGMOKSFVXEIZ-PJGXCUNHSA-N	377.444	-1.237	0	1	GAAF	biogenic
C[C@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O	39802221	MGJLBZFUXUGMML-CYDGBPFRSA-N	375.470	-1.993	0	1	GAAF	biogenic
COC(=O)COc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](O)[C@@H](O)[C@H]1O)OCO2	40900745	PNCBQRRILRAKPG-IYMWITQMSA-N	379.321	-1.441	0	1	GAAF	
O=C1NCCCC[C@@H]1NS(=O)(=O)[C@@H]1CC[C@@H]2NC[C@H](C(=O)O)C(=O)[C@H]2C1	618016676	IKBNHVYPWFEFHA-MOLYVOAJSA-N	387.458	-1.015	0	1	GAAF	
CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	2356829458	IYMDHPKWQSRGQB-YRTRKYCZSA-N	384.290	-4.559	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	253961123	HLXRWTJXGMHOFN-LLFMELRSSA-N	388.369	-1.943	0	1	GAAF	
CO[C@H]1[C@@H](C(=O)O)O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2C(=O)O)[C@@H](O)[C@@H]1O	2356347697	XJKJWTWGDGIQRH-OEVVQBDWSA-N	382.318	-3.488	0	1	GAAF	
OCCc1ccc(OC(CO)CO)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	238750951	ZFMRPCNOWYWWMN-DRRXZNNHSA-N	390.385	-2.868	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	11726792	LMXOHSDXUQEUSF-IBLQRSLDSA-N	381.393	-2.063	0	1	GAAF	
O=NN(C[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	17214415	SRNPMGDQUWLAEO-KSXIZUIISA-N	395.368	-1.052	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H](O)[C@@H]2C	68590035	AMBQHHVBBHTQBF-SFBCHFHNSA-N	390.385	-2.151	0	1	GAAF	biogenic,in-vitro
COC[C@@H]1O[C@@H]2[C@H](O)[C@@]1(COP(=O)(O)O)O[C@H]2n1ccc(=O)[nH]c1=O	98208764	CCBFKLZCTXQEKB-FIRPKLOMSA-N	380.246	-2.312	0	1	GAAF	in-vitro
N[C@H](CSCSC[C@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)O)C(=O)O	2356525129	KPIYPBRWHJRQMW-PRJMDXOYSA-N	383.448	-1.416	0	1	GAAF	
COc1cc(C[C@@H](O)CO)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356580246	QWTMISVEGNNCPH-WPVRVZCUSA-N	390.385	-2.222	0	1	GAAF	
CC[C@H](C)[C@@H](COC=O)NC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	199400699	XZEAWJOGTOTPGB-ZVSMKJGCSA-N	384.389	-1.851	0	3	GAAF	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	38321187	MQJUPMGWDSBUDR-UUOKFMHZSA-N	391.233	-1.799	0	1	GAAF	
C[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	32010905	SBEXMQUNXZTJJN-HXBFYXLHSA-N	388.333	-4.567	0	1	GAAF	
CC[C@H](OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016272	HYINUVMAHNQZNT-AKAASKOMSA-N	375.278	-1.084	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	59064609	WBYIPZVSBSKNQR-TVNFTVLESA-N	381.167	-2.844	0	1	GAAF	in-vitro
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O	149729983	OVVJPALHWQFAGL-HGNGGELXSA-N	389.482	-2.841	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)O[C@H]1O	2356684161	KWDXXNWKTRGMDM-DWOUCZDBSA-N	381.337	-3.423	0	1	GAAF	
COc1cc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1OC	261192414	ZQSHPWNKSZDOEK-LAGLMQNZSA-N	387.341	-1.666	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)NC(=N)N3C[C@H](OS(=O)(=O)O)[C@@H](O)[C@]23N1	2356811560	BFDNPPUGEPOHCK-WMTVMBERSA-N	379.355	-3.541	0	1	GAAF	
COCC(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356854845	GSWNTIHZWDSLDO-DACLVMHWSA-N	381.453	-1.982	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	14930932	XRKBRPFTFKKHEF-JZTJWIQKSA-N	386.353	-1.234	0	1	GAAF	endogenous,in-man
COC(=O)CC(CC(=O)OC)(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC	35078695	GTGRGAOFROOWEL-RECBEJSDSA-N	396.345	-3.159	0	1	GAAF	
NC1=NC(=O)[C@]2(N1)C(=O)NC(=O)N2[C@H]1C[C@H](O)[C@@H](CO[PH](O)(O)O)O1	98209395	BTPRAWLYZNCXOI-XPCBYELVSA-N	381.238	-4.442	0	1	GAAF	in-vitro
CC(=O)O[C@H]1C=C(CO)[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356465693	DSSROTZNBIUOAZ-FEWYQLQSSA-N	388.369	-2.231	0	1	GAAF	
CO[C@@H]1C[C@H]2[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O1)[C@](C)(O)C[C@H]2O	2356842960	NAGWDVVUKKNKJO-GJHJJAIVSA-N	380.390	-2.730	0	1	GAAF	
C[C@@H](N)C(=O)NCC(=O)NCCCCCCO[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169313796	PSPRWHOGKOTIMH-IWEZOXBWSA-N	391.465	-2.030	0	1	GAAF	
NC1=NC(=O)[C@H]2[C@H](N=C(c3ccccc3)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	169324183	HMOTWWAZXCIZJQ-YFUFHTBUSA-N	389.368	-3.104	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@](O)(CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356616812	GZBWBULYVYCYCC-RVGIBSPISA-N	396.345	-5.521	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356634608	IKUQEFGEUOOPGY-AHCHGFHOSA-N	384.337	-1.011	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2OP(=O)(O)O)c(=O)nc1O	2356674873	XGKAUISHHGHHCF-RKBOWSCOSA-N	382.218	-2.696	0	1	GAAF	
O=P(O)(O)OC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	2356826769	HJZBAIMJDQCPCL-SYEHYVNMSA-N	394.266	-5.005	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590709	IBDIFTBEAJHIPD-MUCBWHSKSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]21	34826000	JNNGEAWILNVFFD-CUSLZKRQSA-N	376.358	-2.239	0	1	GAAF	
O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(O)nc(Cl)nc32)[C@@H](O)[C@@H]1O	40718997	PDEHTPJGNSQPMN-FULWYAMNSA-N	382.653	-1.086	0	1	GAAF	
NC(=O)c1cc(Br)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	238744767	LVHIZPBGXZSONN-CDHFTJPESA-N	392.158	-1.181	0	1	GAAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2=O	587486939	XZIABMFDFJICKP-FFRIZKCHSA-N	386.397	-1.525	0	1	GAAF	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C3COC3)C2)C1=O	2356414835	RREGSFHGKUDQFE-GJZGRUSLSA-N	392.456	-1.744	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356710449	DRPMMLWYLAPTPK-RHKHJREBSA-N	383.405	-1.771	0	1	GAAF	
C[C@H]1OC(=O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356733241	HQEBQNGGKFIFBW-AZLZZNAJSA-N	390.341	-2.305	0	1	GAAF	
NC(=O)CC[C@@H](NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27645003	PIKBHDUHZLACLM-SNVBAGLBSA-N	386.386	-2.101	0	1	GAAF	
Nc1ncnc2c1nnn2[C@H]1O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	49089693	ZTAQMRJGWYNIJC-KQFFWARNSA-N	385.406	-2.042	0	1	GAAF	
CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](N)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O	253749957	IGFUZMWSENIJDZ-FYAPWNKKSA-N	396.393	-4.633	0	1	GAAF	
CO[C@H]1C=C2[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O1)[C@](C)(O)C[C@H]2O	2356417702	JBDAUMZAHCQFLU-PNHGJLMMSA-N	378.374	-2.810	0	1	GAAF	
CN(C)c1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1	66077548	MFAJIHQJTZXQMR-JQMUZFLUSA-N	390.404	-2.402	0	1	GAAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CC2=O	587491989	XZIABMFDFJICKP-VRXFMZDNSA-N	386.397	-1.525	0	1	GAAF	
O=C(c1ccco1)[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356416140	JUSNPEIMAGBZAO-KKOMQQRISA-N	390.341	-3.232	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356418408	IBDIFTBEAJHIPD-NHIUFNKFSA-N	380.390	-2.766	0	1	GAAF	
Cn1c(N)nc(=O)c2c1N([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)CN2Cc1ccccc1	17176497	WWJNIOCQZOFJCZ-XZBIERFOSA-N	389.412	-1.414	0	1	GAAF	
O=c1[nH]c(=O)n([C@H]2CO[C@@H](CO)[C@@H](O)[C@@H]2O)cc1I	29235003	JSNZULXDTGTWIV-RULNZFCNSA-N	384.126	-2.205	0	1	GAAF	
COc1cc(/C=C\C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238788743	KKLWTTVTWMTNBP-IMDYTHPNSA-N	386.353	-1.020	0	1	GAAF	
COc1c(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(=O)oc2c1O	2356531856	BPYWNEVWMJOXLO-DXVIYVBKSA-N	386.309	-1.609	0	1	GAAF	
CC(=O)OCC1=C[C@@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356653649	NTXYRYAVOMIMPH-IOSZWZNKSA-N	388.369	-2.231	0	1	GAAF	
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747274	GMQPFQAMVYEOOS-OYXAZORUSA-N	382.406	-2.686	0	1	GAAF	
NC[C@H]1O[C@@H](n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O	3797163	BOMYTWZKRUOTPD-BHBWVORQSA-N	392.157	-1.409	0	1	GAAF	
Cc1cn([C@H]2C=C[C@H](COC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26481882	ORSPRSGGTJQKER-LYGAQUJYSA-N	398.324	-1.478	0	1	GAAF	
O=[N+]([O-])OC[C@@H](CCCC(O)(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]	28121692	PUCBWHIJRAWDRD-RXMQYKEDSA-N	384.127	-1.057	0	1	GAAF	
Nc1nc2c(ncn2[C@@H]2O[C@@]3(COP(=O)(O)O)CO[C@@H]2[C@@H]3O)c(=O)[nH]1	34940873	FZGXOAHULCKQGE-HLJYALQUSA-N	375.234	-2.162	0	1	GAAF	in-vitro
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H]1CO	238741460	UWAJGPKPIKRBHZ-LRYHLKKLSA-N	383.398	-5.685	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@H](O)[C@H](O)[C@H]1O	253634163	PSPRWHOGKOTIMH-CYDXDAJQSA-N	391.465	-2.030	0	1	GAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	253635349	XGUZGCFMUOQULB-VZBGUETOSA-N	380.354	-5.111	0	1	GAAF	
CC[C@H](C)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	2356583918	MTCXQQINVAFZKW-SFTQSGBHSA-N	387.481	-1.192	0	1	GAAF	
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H](C)[C@H](O)c2cnc3[nH]c(=N)nc(O)c3n2)[C@@H]1O	2356714979	BPYVAMUCYHHHRM-LXAYLELISA-N	397.388	-1.542	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@@H]1C(N)=O	26188427	OVYQMQODNFVEQN-MELADBBJSA-N	381.477	-1.138	0	1	GAAF	
NS(=O)(=O)c1cccc(NC(=S)N[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c1	28825911	UGNXAPCRFHTOCF-RMPHRYRLSA-N	393.443	-2.580	0	1	GAAF	
CC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	238733892	DZSDDKNXMARQMJ-HTQSLEMGSA-N	392.518	-1.247	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	83260865	KFEUJDWYNGMDBV-FLSGHBIKSA-N	383.350	-5.253	0	1	GAAF	in-vitro
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(C)nc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235043	CWVDLLCCFQDDNT-UJNKEFAKSA-N	396.400	-2.220	0	1	GAAF	
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2	100898288	KFWCNRCQYZWAFT-DVJGOGHGSA-N	398.452	-1.015	0	1	GAAF	in-vitro
CC[C@@H](OP(=O)(O)O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49020563	HYINUVMAHNQZNT-YZDUARHISA-N	375.278	-1.084	0	1	GAAF	
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@H](O)[C@](O)(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	136283172	KZZZOJWMRBMLKD-SVYWTWGNSA-N	380.346	-4.636	0	1	GAAF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(O)nc(S)nc2[nH]1)C(=O)O	587223319	KLTBJCFIUGMJCL-UHNVWZDZSA-N	384.374	-1.349	0	1	GAAF	
O=C1C[C@@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1	587531399	FMRXHNUIHSPLDK-LLLOQXOTSA-N	382.409	-1.302	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1	2356417985	TUQQTIKUBVNXIB-YVSFHVDLSA-N	385.486	-1.153	0	1	GAAF	
N=C1N[C@H]2[C@H](COC(=O)NS(=O)(=O)O)N(O)C(=N)N3CCC(O)(O)[C@@]23N1	14691900	ALRRPAKWGUBPBK-PVJDKPRJSA-N	395.354	-3.897	0	1	GAAF	endogenous,in-man
CC(C)C[C@H](NC(=O)C1=C[C@H](NC(=O)C2CCNCC2)[C@@H](O)[C@@H](O)C1)C(N)=O	25193407	JYOWWBBUAHBIJX-YHUYYLMFSA-N	396.488	-1.461	0	1	GAAF	biogenic
COC(=O)C1=CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@]2(C)O	238775893	BQXQDBZRAAHYSV-MLTLJWKBSA-N	390.385	-2.007	0	1	GAAF	
NC(=O)c1cc(Br)ccc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356454433	LVHIZPBGXZSONN-NKGMTQDZSA-N	392.158	-1.181	0	1	GAAF	
C[C@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](CCCCN)C(=O)O	2356488732	YKBSXQFZWFXFIB-RVMXOQNASA-N	375.470	-1.993	0	1	GAAF	
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H](Oc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	2356623618	YORZZUYHPOREJM-OTVYUZCLSA-N	388.369	-2.670	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	1532881	XRKBRPFTFKKHEF-LIZONVHZSA-N	386.353	-1.234	0	1	GAAF	endogenous,in-man
CNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	49088918	CXJDIJUHGSFFHP-KQYNXXCUSA-N	376.266	-1.821	0	1	GAAF	
C[C@H]1[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	59588781	JNNGEAWILNVFFD-ZCBCXZQFSA-N	376.358	-2.239	0	1	GAAF	biogenic,in-vitro
CC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	238780315	IZBSPNKFNIQBCC-PQHXBZKCSA-N	390.385	-1.864	0	1	GAAF	
Cc1cn([C@@H]2O[C@@]3(COP(=O)(O)O)CN(C)O[C@@H]2[C@@H]3O)c(=O)nc1O	263620830	OFICQOIAWJEWLX-UJYYTQATSA-N	379.262	-1.759	0	1	GAAF	in-vitro
C[C@H]1[C@@H](S(=O)(=O)O)C[C@@H]2C[C@@H]([C@H](O)c3cc(O)nc(O)n3)NC3=NC[C@@H]1N32	2356731427	NNXIUUKOBAFYDG-NMMMTVQLSA-N	399.429	-1.012	0	1	GAAF	
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCNC[C@H](O)C[C@@H](O)CC(=O)O	29391333	WYAUEMSHEPIZPK-LALPHHSUSA-N	377.438	-2.198	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)CC[C@H]12	31158055	MAHXAEHBKGBEBY-OBFZKGLGSA-N	390.385	-2.149	0	1	GAAF	
COc1cc(C=CC(=O)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)ccc1O	2356389158	JZRAOXRUPYISEN-DGAVXFQQSA-N	386.309	-1.422	0	1	GAAF	
C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@H]5CO[C@@]4(C[C@@]3(O)[C@@H]2O)C(=O)N5C)C(=O)C1(C)C	238748313	UTEZPNBKNCRKPR-LPRLJSIMSA-N	380.397	-1.597	0	1	GAAF	
Cc1cc(C)n(CCNC(=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)n1	95602771	PABMEAPJUXOZNM-SFDCQRBFSA-N	378.389	-1.926	0	3	GAAF	
C[C@H]([C@@H]1NC(=O)[C@H](C[S@@](C)=O)NC1=O)[C@]1(O)C(=O)N(C)c2ccccc21	34096772	SRLGBQOCPROCJP-VOCDIABQSA-N	379.438	-1.152	0	1	GAAF	biogenic
O=COC[C@@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC=O	100198893	GUBXYMKIJFOYOA-IFUOQLDVSA-N	390.234	-3.979	0	1	GAAF	in-vitro
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O	587608008	JOWFSGASMHVCLJ-YOWXRZKESA-N	390.344	-1.089	0	1	GAAF	
C[C@@]1(O)C(=O)OC[C@@H]2[C@H]1C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@]2(C)O	2356621851	SFLJKERWIWKVDG-RFNOWFJVSA-N	378.374	-3.134	0	1	GAAF	
C[C@]1(O)C(=O)OC[C@@H]2[C@H]1C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@]2(C)O	2356621852	SFLJKERWIWKVDG-VOZMEZHOSA-N	378.374	-3.134	0	1	GAAF	
N[C@H](CCCCN[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)C1=O)C(=O)O	2356664606	BZFCRRVQZCIOBA-LSQHKTNHSA-N	386.294	-2.717	0	1	GAAF	
O=S(=O)(O)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	27407737	FKBZMXMYVAMNPS-NNXMZFEESA-N	375.363	-2.263	0	1	GAAF	
Cn1cnc2c1c(=O)n(CCCn1c(=O)c3[nH]cnc3n(C)c1=O)c(=O)n2C	34602313	PUHJHZQYIBJCSQ-UHFFFAOYSA-N	386.372	-1.739	0	1	GAAF	in-vitro
CCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O	238732457	VHNGEMFBXNSVGJ-RBDNGXQJSA-N	397.425	-5.295	0	1	GAAF	
Cc1cn([C@@H]2C=C[C@@H](COC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26481906	ORSPRSGGTJQKER-PUTJDCORSA-N	398.324	-1.478	0	1	GAAF	
CO[C@H]1C[C@H](O)[C@@H](C)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(C)=O	96095518	BEQCNDVZUVUOCA-YQBPEWJISA-N	379.406	-1.888	0	1	GAAF	in-vitro
COc1cc([C@@H](O)[C@@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356531261	UKYKCLFPJXHNON-ZWFSKFMGSA-N	376.358	-2.388	0	1	GAAF	
CN1C[C@@H](CO)O[C@@H](n2cnc3c(N4CCN(CCO)CC4)ncnc32)C1	61907216	YWUBMVKKIUTAPY-UONOGXRCSA-N	377.449	-1.238	0	3	GAAF	
C[C@H]1N[C@@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	26996695	YDNAGMLOLXKHMZ-KHQQPOGCSA-N	397.428	-2.166	0	1	GAAF	
CC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O	58582504	PNKQIZMHTQUJOI-STQMWFEESA-N	382.421	-1.729	0	1	GAAF	
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O	40812574	UTPKEUZCAMROMM-FPGLJZBASA-N	391.469	-4.190	0	1	GAAF	
CC(C)CN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@@H](S(N)(=O)=O)C2)[C@@H]1N	618014629	NFRKVGSQFPWXLD-RAIGVLPGSA-N	389.478	-1.583	0	1	GAAF	
COc1cc(/C=C/C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	4096142	PYUYAAQFJLICNF-MXWIPWLSSA-N	384.337	-1.026	0	1	GAAF	in-vitro
CN1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O	33822000	DJLHRAHTTSWYAW-AVGNSLFASA-N	376.417	-1.466	0	1	GAAF	in-vitro
COC(=O)CNC(=O)[C@H](CSC(=O)[C@H](C)O)NC(=O)[C@@H](N)CCC(=O)O	2356332432	DWWUEEQNZSDZMN-CIUDSAMLSA-N	393.418	-2.407	0	1	GAAF	
O=P(O)(O)[C@H](O)[C@H]1O[C@@H](n2cnc3c(S)nc(O)nc32)[C@H](O)[C@H]1O	95618668	GRTRLPZIJODDLV-CGFYFEPUSA-N	380.275	-2.064	0	1	GAAF	world
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	253635345	XGUZGCFMUOQULB-KZLAPLTLSA-N	380.354	-5.111	0	1	GAAF	
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@@H]2NC(N)=O)[C@H](N)C[C@H]1OC	238775371	CSCQOBKOMFFAFN-IYJKLEIUSA-N	375.470	-2.044	0	1	GAAF	
CN[C@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@H](O)[C@H]1O	2356823995	GQYAKVGMNCBWEC-SUJAAXHWSA-N	396.488	-1.448	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=S)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	28825896	CWIKZLKNLKXFBH-LZQZFOIKSA-N	393.443	-2.580	0	1	GAAF	
CC1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@]1(O)[C@@H](O)C[C@@]2(C)O	95884477	IPTRSKQQZMUJQM-PEYIRXHWSA-N	378.374	-3.074	0	1	GAAF	
C[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356834285	KAEREVFDKQZLLX-DSVVSDANSA-N	392.357	-3.941	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O)OC=O	261496104	GUBXYMKIJFOYOA-VCUYNBBDSA-N	390.234	-3.979	0	1	GAAF	endogenous,in-man
C[C@]1(O)CC[C@]2(O)C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356561855	ILTOGHDHUZGQAX-KPPADKMSSA-N	392.357	-2.980	0	1	GAAF	
NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	28228064	JGQGGIXOLDAQPJ-JXHPLLHESA-N	375.334	-4.422	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@@H](O)[C@@H](O)[C@@H]1O	29554201	KCABXNHWRVZDFA-OECIDTRNSA-N	391.465	-1.900	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)[C@H](O)[C@H]1O	238742441	UWAJGPKPIKRBHZ-PMWMVPJLSA-N	383.398	-5.685	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](C(=O)N[C@H](CO)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)n1	199400665	KOBGLGGWWXHDQU-QPVMMRRFSA-N	376.369	-1.706	0	3	GAAF	
CCCCc1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N	49019232	SBMCVKLRAARGNH-BFLSOPEQSA-N	379.306	-1.103	0	1	GAAF	
C[C@@H]1C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@H]12	2356652073	NVCZOHBDSQMFSL-SWVZYBGNSA-N	376.358	-2.239	0	1	GAAF	
COc1cc([C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15113010	UKYKCLFPJXHNON-MFYZAHMOSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCSC[C@@H](O)C[C@H](O)CC(=O)O	27729675	VWUOBRRBHWMMAM-SLEUVZQESA-N	394.490	-1.054	0	1	GAAF	
O=P(O)(O)O[C@H]1C[C@H]2O[P@@](=O)(O)O[C@@H]2[C@@H](O)[C@@H]1OP(=O)(O)O	169339595	BDMRYKYGWIFUBL-ZSNZIGRDSA-N	386.079	-1.409	0	1	GAAF	
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3nnn[nH]3)[C@H]2O)cc1	299835605	WWFRFSBKJRWSEG-QPVMMRRFSA-N	396.356	-1.611	0	1	GAAF	biogenic
CC(=O)O[C@@]1(C)C[C@@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356476519	FLOXQRMTDDOZKF-CAHILVBDSA-N	390.385	-2.008	0	1	GAAF	
CN[C@H](O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O	58650198	NBDRJSHPMIOFTH-HWBCSAMOSA-N	397.277	-2.907	0	1	GAAF	in-vitro
COC(=O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	2356431026	ZDBDOXQETOPICI-UHIQVOMPSA-N	388.413	-1.692	0	1	GAAF	
COCC1=C[C@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]1[C@H]32	2356477744	GFSFCSVOGLOXMO-ZJLMZIINSA-N	386.353	-2.213	0	1	GAAF	
C[C@@]1(O)C(=O)OC[C@H]2[C@@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)O	238763979	SFLJKERWIWKVDG-TVAJMVSCSA-N	378.374	-3.134	0	1	GAAF	
O=C(O)[C@@H]1C[C@H](OP(=O)(O)O)[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@@H](O)[C@H]2O1	2356343920	WTDSQKAXEGRZEA-XRXSAVKLSA-N	394.229	-2.073	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccc(S(C)(=O)=O)cc2)[C@@H]1O	2356511265	DOEFYKBDWYGMRN-IHRRRGAJSA-N	378.472	-1.143	0	1	GAAF	
C[C@@H](CCNc1nc[nH]c2ncnc1-2)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356633240	QRZHDHJUYBONQQ-RHKHJREBSA-N	383.405	-1.441	0	1	GAAF	
C[C@H](O)[C@H](N)C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49014499	SBEXMQUNXZTJJN-PLDDVGIJSA-N	388.333	-4.567	0	1	GAAF	
COc1ccc(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2OS(=O)(=O)O)cc1	85876783	LILHPDXFNPJEJC-MRTXSQPYSA-N	380.371	-1.161	0	1	GAAF	in-man
O=C(O)CCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c1=O	238733531	PTYCEIBBGGLADD-MATHAZKKSA-N	386.317	-4.135	0	1	GAAF	
COC(=O)c1ccccc1O[C@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O	2356451963	YEIJBEBZRAWFJT-FGPLHTHASA-N	394.354	-1.521	0	1	GAAF	
COC(=O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1CC[C@]2(C)O	2356632009	BQXQDBZRAAHYSV-UXUPDHNISA-N	390.385	-2.007	0	1	GAAF	
COc1cc([C@@H](O)[C@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356683106	HRBNSHFVPHXBNS-JHEXVXEWSA-N	376.358	-2.740	0	1	GAAF	
C[C@H](CCNc1ncnc2[nH]cnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	35967561	QRZHDHJUYBONQQ-URFSYLCQSA-N	383.405	-1.393	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cccc(F)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587236003	VJLSLEAUCURBHM-BPOSEPGKSA-N	399.375	-1.784	0	1	GAAF	
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356675247	MLOMRDQPPYHSAX-YCRHMDCQSA-N	384.337	-1.011	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]2C(CO)=C[C@@H](O)[C@@H]12	2356755361	FAVCXKNCYCJJAL-VUPGEDGNSA-N	390.341	-3.347	0	1	GAAF	
COC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@]1(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356822395	FVAIJXKCYZKCGF-AYDPAJKFSA-N	376.358	-2.314	0	1	GAAF	
NC(=O)NCCC[C@@H](NC(=O)OCCCCn1ccc(=O)[nH]c1=O)C(=O)O	31895161	ZLTXAHQEDWHLQN-SNVBAGLBSA-N	385.377	-1.055	0	1	GAAF	
C[C@H](NCCN[C@@H](CCCCNC(=O)C[C@H](O)C(=O)O)C(=O)O)C(=O)O	85553267	WLQOWIYGAYASCA-DCAQKATOSA-N	377.394	-1.786	0	1	GAAF	in-vitro
COc1cc2oc(=O)ccc2c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1OC	14776081	DHNNEMKGTXETQO-FJJAZQDTSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CN1O	29487614	WHHIULQWLVQIEP-XQZGEAEESA-N	385.373	-3.013	0	1	GAAF	
CC1=CC(=O)O[C@H]1[C@]1(C)C[C@@H]2OC(=O)[C@@H](O)[C@]3(O)[C@H](C)[C@H](O)[C@@]4(O)OC[C@@]23[C@@H]41	238761258	WVSIBFDYALDOEO-NAGDPZCQSA-N	396.392	-1.383	0	1	GAAF	
N[C@@H](CCC(=O)N[C@@H](CSCCC(=O)O)C(=O)NCC(=O)O)C(=O)O	3927904	ILLXYSCGSHMUFK-YUMQZZPRSA-N	379.391	-1.928	0	1	GAAF	in-vitro
CCOC(=O)CCNC(=O)NC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	95575016	OMVKACJPWBOYOZ-TUAOUCFPSA-N	384.389	-1.254	0	1	GAAF	
N=c1[nH]c2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587217402	CFKNURFPQRYWJN-CRCLSJGQSA-N	385.768	-1.326	0	1	GAAF	
CC(C)NC(=O)N[C@@H]1C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	35352984	QLFNFCDWRJJJRQ-DGCLKSJQSA-N	391.432	-1.289	0	1	GAAF	biogenic
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)C(F)F)[C@@H](O)[C@H]2O)c(=O)[nH]1	48999572	XVLNYMSWVRTVNF-UUOKFMHZSA-N	397.231	-1.254	0	1	GAAF	
COCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O	58639051	LOGKNOMZHBMDQP-QCNRFFRDSA-N	382.262	-2.064	0	1	GAAF	in-vitro
CC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O	149756385	AUOFGZZBRZTENH-DCAQKATOSA-N	385.469	-2.115	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc21	13460052	KZKDOIBDOJKQAC-RBUSAPJISA-N	385.325	-2.520	0	1	GAAF	in-man
C[C@@H]1O[C@@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@@H](O)[C@H](O)[C@@H]1O	169365252	YCZONSIVFKHKFG-ZLXUKGPSSA-N	378.382	-4.041	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356508316	FKBZCZVTNRETPJ-PRPRPZOXSA-N	384.337	-2.347	0	1	GAAF	
C[C@H](N)C(=O)O[P@@](=O)(O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO	4096274	MRGYMTYSUFAEHK-XLPZGREQSA-N	397.210	-2.159	0	1	GAAF	in-vitro
O=C(O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12	2356404726	VKWWRUZYBNTDHM-PVRNLQQUSA-N	390.341	-3.347	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@H]2C	2356630998	MTMCJGRBRGDLOQ-AYRNYGOCSA-N	390.385	-2.151	0	1	GAAF	
CO[C@H]1C[C@@H]2[C@@H](O)C[C@@](C)(O)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356842962	NAGWDVVUKKNKJO-OXQQTLHPSA-N	380.390	-2.730	0	1	GAAF	
Cc1nc2c(=O)nc(N)[nH]c2n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c1=O	98208554	ZHNPRYPLFLWMLI-FSDSQADBSA-N	389.261	-1.872	0	1	GAAF	in-vitro
N=C1N[C@H]2[C@H](COC(=O)NS(=O)(=O)O)NC(=N)N3CCC(O)(O)[C@@]23N1	100257126	JKKCSFJSULZNDN-PVJDKPRJSA-N	379.355	-3.999	0	1	GAAF	endogenous,in-man
O=C(O)Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc12	15206321	QFIOCPUZLBGHSQ-XFPGOJQTSA-N	382.321	-1.401	0	1	GAAF	
O=P(O)(O)O[C@H]1C[C@@H]2O[P@](=O)(O)O[C@H]2[C@H](O)[C@@H]1OP(=O)(O)O	27899022	BDMRYKYGWIFUBL-HGVZOGFYSA-N	386.079	-1.409	0	1	GAAF	
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)c(=O)[nH]1	58632949	UPQKRMLTATYYQE-HFZKREBBSA-N	381.213	-2.299	0	1	GAAF	in-vitro
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356815224	HSLPGJMSSKIFQF-LQKXBSAESA-N	387.482	-2.195	0	1	GAAF	
CN(C)CCN(C)[C@@H]1[C@H](CNS(=O)(=O)c2ccccc2)O[C@H](CO)[C@H]1O	2356858863	SPFAVOBKDWQKFD-YLFCFFPRSA-N	387.502	-1.053	0	1	GAAF	
COc1ccc2c(c1)O[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2OC	13481685	UOASSFRPBORTCT-PCKPYIHYSA-N	387.341	-1.875	0	1	GAAF	in-man
C[C@H](CC(=O)O)C(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	38321729	UCLRISWUPMTSAO-QJZHAOJPSA-N	386.353	-1.136	0	1	GAAF	biogenic,in-vitro
COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)ccc1O	95636446	JZRAOXRUPYISEN-GMXSZMJHSA-N	386.309	-1.422	0	1	GAAF	in-vitro
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]2(O)CO	197875382	HPWWQPXTUDMRBI-LWUDQNJLSA-N	390.341	-3.347	0	1	GAAF	
OC[C@H](O)CCCC[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O	2356390583	ABLRAGJKLQYRRX-CYPXJMMVSA-N	395.493	-2.402	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNC(=O)CCC(C)C	1857656780	QHXGLFRKGATBIP-IQVWLFHZSA-N	388.417	-1.507	0	1	GAAF	
COc1cc([C@H](CO)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356409255	CYJJOAKBAPSJOW-IAGMWAGYSA-N	390.385	-1.698	0	1	GAAF	
CO[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1OCc1ccccc1	2356619764	STEUNQVYORPSTK-OOLVCOBUSA-N	386.397	-1.240	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	14637061	GMURXYJSTRMISD-IULQHKIBSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
CN(C(=O)C[C@@H](N)CCCNC(=N)N)[C@H]1CNC(Nc2ccccn2)=NC1=O	26577254	ZDJVCCZPJPQIPX-RYUDHWBXSA-N	389.464	-1.213	0	1	GAAF	
C[C@@H]1O[C@@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@@H](O)[C@@H](O)[C@@H]1O	29561601	PSPRWHOGKOTIMH-QCAZCHCXSA-N	391.465	-2.030	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	253961118	HLXRWTJXGMHOFN-AFAXFIBRSA-N	388.369	-1.943	0	1	GAAF	
COc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)NCC(N)=O)C[C@@H](O)[C@H]2O)cc1	2356319460	HYZXEONZKPRVQH-ALYFQZSWSA-N	381.385	-2.358	0	1	GAAF	
CO[C@H]1[C@@H](C(=O)O)O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](C)O[C@H]2C(=O)O)[C@@H](O)[C@@H]1O	2356347698	XJKJWTWGDGIQRH-OZQQRYCBSA-N	382.318	-3.488	0	1	GAAF	
COc1ccc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	14443834	LILHPDXFNPJEJC-POQQGIQPSA-N	380.371	-1.161	0	1	GAAF	endogenous,in-man
C[C@@H]1N[C@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	26996701	YDNAGMLOLXKHMZ-OZZRIEOOSA-N	397.428	-2.166	0	1	GAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	29558483	YCZONSIVFKHKFG-AOSQQNJXSA-N	378.382	-4.041	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	96095010	YHOPXCAOTRUGLV-XAMCCFCMSA-N	390.349	-3.158	0	1	GAAF	in-vitro
CO[C@H](O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@H]2C	255264073	SAJHQVLFIJLYPM-LYXQHEDGSA-N	392.401	-2.359	0	1	GAAF	
CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2[C@@H]1C=CO[C@@H]2O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356646268	WEXQOMZVOZSANG-YCVVODQOSA-N	390.385	-2.008	0	1	GAAF	
NC(=O)CNC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	4770476	SPIRPLRLBKHDNK-GRKHOCFHSA-N	383.321	-4.472	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21	238749409	VNIXZLMYLWKZLU-HBGMJDGOSA-N	385.325	-2.520	0	1	GAAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	2356309652	ZJJBHGDNOZLBIL-RSJOWCBRSA-N	390.067	-2.231	0	1	GAAF	
COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)[C@@H]2CCCN2)[C@H](O)[C@@H](O)C1)C(C)C	2356832607	ICFVERZGOYVFHX-LXFSFDBISA-N	383.445	-1.411	0	1	GAAF	
O=P(O)(O)O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O	26831978	GCQVSVDNSSJLME-KCDKBNATSA-N	388.095	-1.425	0	1	GAAF	
C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)C[C@](O)(C(=O)O)O[C@@H]2[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	238757661	YDQNYHURLBAFKH-LRUSCCHESA-N	384.334	-4.525	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc21	238766685	KZKDOIBDOJKQAC-CCJJNPGMSA-N	385.325	-2.520	0	1	GAAF	
CC(=O)N[C@@H]1C[C@](O)(C(=O)N[C@H](CCS(C)(=O)=O)C(N)=O)C[C@H](O)[C@H]1O	2356307916	DADAEORYKYWIOG-NPIHSRPLSA-N	395.434	-3.857	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(CO)CC[C@@H]12	2356493497	VGLLGNISLBPZNL-FBKUAPEPSA-N	388.369	-2.085	0	1	GAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[N+](=O)[O-])O2)cc1I	25963482	LZPOJLQMSHSLOQ-RRKCRQDMSA-N	399.097	-1.002	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1C=C[C@]2(C)O	2356575608	UCRVMCVPAMBXFT-VSIRDENXSA-N	388.369	-2.231	0	1	GAAF	
CC(C)NC(=O)N[C@@H]1CCN(C(=O)c2cnccn2)[C@H]1C(=O)N(C)CC(N)=O	25196283	QQYDHWQBMLZZCG-BXUZGUMPSA-N	391.432	-1.289	0	1	GAAF	biogenic
COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O	64417091	DOQANDBFHMGJND-MJVIPROJSA-N	386.449	-1.020	0	1	GAAF	
C[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	209652853	HBGHHQKWRZUZBM-YORZOEANSA-N	392.449	-2.330	0	1	GAAF	
CO[C@@H]1OC[C@H]2[C@H](C[C@@H](O)[C@@]2(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C	255248371	NRWUTPXRYNUSMI-XOLXQSKQSA-N	378.418	-1.803	0	1	GAAF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccco1	73298389	OKTIRBUJTCUZTM-PRULPYPASA-N	388.269	-1.016	0	1	GAAF	
COC[C@@H]1O[C@](COC)(O[C@H]2O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356383736	XCYYEVBZSZMCOZ-WZKGLMBBSA-N	384.378	-3.433	0	1	GAAF	
C[C@H](O)C(=O)OC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@@H]1NC(=O)CO	2356474986	LIVSZKTWYDYFFE-OREOTNFWSA-N	379.318	-4.163	0	1	GAAF	
COc1ccc([C@H](O)[C@@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356641604	VQXHZMYMVDMDBY-FMIBNLNISA-N	390.385	-2.085	0	1	GAAF	
O=C(N[C@H](CO)c1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	199399972	RCVHUHWWDIURMW-QPVMMRRFSA-N	377.353	-1.994	0	3	GAAF	
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	38835848	QFANHVSTFUFXPE-AOXFTONLSA-N	386.353	-1.234	0	1	GAAF	
OCCc1ccc(OC(CO)CO)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	238734863	ZFMRPCNOWYWWMN-NQNKBUKLSA-N	390.385	-2.868	0	1	GAAF	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257475589	LOVPBJMHVBJKQS-AYQVIYDZSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O	587608006	JOWFSGASMHVCLJ-OQKCCQPDSA-N	390.344	-1.089	0	1	GAAF	
CC(C)=CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	86049948	IBDIFTBEAJHIPD-UUWXWALYSA-N	380.390	-2.766	0	1	GAAF	in-man
O=C(O)[C@H](CCc1c[nH]c2ccccc12)NC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	95619756	WACCHYXNEMWDFW-QXUSFIETSA-N	380.397	-1.055	0	1	GAAF	endogenous,in-man
COCCN1C(=O)NC(=O)[C@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)[C@H]1N	214905255	MDYHRPOMPBGFJC-NEPJUHHUSA-N	384.414	-1.101	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](OCCC(N)=S)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	40836019	FAURGKRJKDQYOH-AZTMKJJESA-N	378.403	-2.366	0	1	GAAF	
Nc1nc2c(ncn2[C@@H]2O[C@H]3C[C@](CC(=O)O)(C(=O)O)O[C@H]3[C@H]2O)c(=O)[nH]1	13826862	ZAKOTZHHTPBDQT-ZVXKRBCESA-N	381.301	-1.953	0	1	GAAF	
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]1NC(=O)NC(=O)C1=N2	103567694	FCASKLHVRFDIJB-NEBZKDRISA-N	378.385	-1.564	0	1	GAAF	biogenic,in-vitro
CC(C)=CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257487946	MVLVZZLLWUAMRM-WUOOVXTASA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
O=C(O)Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)nc1O	2356440996	ZTPKIUNKMMFLJR-PJGXCUNHSA-N	382.218	-2.696	0	1	GAAF	
Nc1ccn([C@@H]2C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)n1	40786439	PIILJQRMNSOCFD-CHKWXVPMSA-N	387.178	-1.300	0	1	GAAF	biogenic
CO[C@@H]1O[C@H](CNC(=O)[C@H](NC(C)=O)C(C)(C)SN=O)[C@H](O)[C@H](O)[C@H]1O	253850638	FVEUNAGIJBHIRS-HRNXCTIKSA-N	395.434	-1.746	0	1	GAAF	
COc1cc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	261192415	ZQSHPWNKSZDOEK-RXHHHXIQSA-N	387.341	-1.666	0	1	GAAF	
CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356653650	NTXYRYAVOMIMPH-PVTPJBLHSA-N	388.369	-2.231	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@H]1O	2356837328	LJJGQQSQPZGCMI-DHMWGJHJSA-N	376.406	-1.130	0	1	GAAF	
O=C(O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C(=O)O)CC[C@H]12	2356579829	KBSHFBMEJDATRW-YZTLHMIZSA-N	388.325	-2.081	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356710446	DRPMMLWYLAPTPK-AWRROLNQSA-N	383.405	-1.771	0	1	GAAF	
CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356829457	IYMDHPKWQSRGQB-JVEXELJMSA-N	384.290	-4.559	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	12419748	IKUQEFGEUOOPGY-UWBCHEKGSA-N	384.337	-1.011	0	1	GAAF	in-man
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O	49049663	CYECJCHCQBPTIK-OEIWMXHLSA-N	387.441	-3.390	0	1	GAAF	
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2[C@H]1CO1	238770165	SASRTFVIQCGADD-YZYAHLETSA-N	390.341	-3.264	0	1	GAAF	
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)(O)O)O[C@H]43)c2[nH]1	12504495	HYAPEMYRVFIHDJ-QWEIRQIHSA-N	389.261	-2.121	0	1	GAAF	in-vivo
C[C@H](O)[C@@H](C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	13380244	IXOASERJLNPXSS-OYWUQDECSA-N	384.378	-3.963	0	1	GAAF	in-man
Nc1nc2c(ncn2[C@@H]2C=C3C[C@](CC(=O)O)(C(=O)O)O[C@H]3[C@H]2O)c(=O)[nH]1	13826864	BQNZRIZYSGLRFY-XTIIAVFCSA-N	377.313	-1.369	0	1	GAAF	
CCCN[C@@H]1[C@@H](CO)O[C@H](O[C@H]([C@@H](O)CN)[C@H](N)[C@H](O)CO)[C@H](O)[C@H]1O	169324667	SINAINGDVVIOKE-HCKMQARVSA-N	383.442	-4.821	0	1	GAAF	
CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O	2356662783	GLPRBHWGHBPDLD-LFUPMPNBSA-N	398.317	-4.734	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1C[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527224	SZXKXCKLGCJCHL-QVKSAMRXSA-N	383.434	-1.379	0	1	GAAF	
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)cc1I	40650973	JSNZULXDTGTWIV-XUTVFYLZSA-N	384.126	-2.205	0	1	GAAF	
CC(=O)OC[C@H](O)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	914431453	FBDBXJJQMHPGMP-IFUOQLDVSA-N	376.251	-3.769	0	1	GAAF	
Cc1cc2c(cc1F)[C@](CN1CCOCC1)([C@@H](O)[C@H](O)[C@H](O)CO)NCC2	962095963	YRFZVLPNBCAQNX-AKHDSKFASA-N	384.448	-1.118	0	1	GAAF	
O=C(O)c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356642277	BJNRLZLNIUCLKY-OOTJXSFTSA-N	380.327	-1.609	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H]2CCC(=O)N2)[C@@H](O)[C@H]1O	61945118	CHGUKXRWVOBQQH-WERHYGNASA-N	377.361	-2.578	0	3	GAAF	
CC(C)CC(=O)O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	13370604	ZIEQNJFDWXPCBV-XDVANKHISA-N	396.389	-3.160	0	1	GAAF	in-man
CO[C@@]1(NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CN(S(=O)(=O)O)C1=O	13368560	ZYSBTKIREXDSNL-WFASDCNBSA-N	385.398	-1.162	0	1	GAAF	biogenic
CSC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	15261465	GKIHDWYFYBDIIK-VGMNWLOBSA-N	393.418	-1.540	0	1	GAAF	endogenous,in-man
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(-n4ccnn4)nc32)[C@H](O)[C@@H]1O	34800822	VWGHFBMIRAPKSQ-AEISUSGSSA-N	389.376	-1.796	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	49016326	LMXOHSDXUQEUSF-DXRRNRRQSA-N	381.393	-2.063	0	1	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	257565921	VKCKUXJIUMKEJF-DKBHDLTMSA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
NCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857589220	HOSDCTWWUOKOPW-IOSLPCCCSA-N	375.367	-3.294	0	1	GAAF	
CC(C)(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)NCCC(=O)O	86036202	GMURXYJSTRMISD-SMNIBXOJSA-N	381.378	-3.219	0	1	GAAF	in-man
CC(C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@@H](O)CO)O1	100776984	RYNMENUEBZLOQZ-PBSXENKISA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
CC1=C[C@@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@@]31[C@@H]24	103942182	YJIBLZYQKYKXFP-UEPZARAOSA-N	396.436	-1.071	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(O)ncnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587234811	AFAAXIOHPDANCN-OYERHUSUSA-N	399.360	-3.428	0	1	GAAF	
CNCc1cn(C[C@@H]2O[C@H](CC(=O)NCc3cccnc3)[C@@H](O)[C@H]2O)nn1	2356856165	RXZPZJQPGDKTHY-WTTBNOFXSA-N	376.417	-1.412	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)COP(=O)(O)O)O[C@](O)(C(=O)O)C[C@H]1O	40164494	SQMNIXJSBCSNCI-DTJAAUDXSA-N	389.250	-3.755	0	1	GAAF	endogenous,in-man
O=C(O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1C(=O)O	59064705	BRYXMUKJBTTYHL-ZQNVIIHSSA-O	380.222	-1.901	0	1	GAAF	in-vitro
O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1	587528621	CUEOCMAABLGJNM-SHRADXDESA-N	382.409	-1.304	0	1	GAAF	
CC(=O)NO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	40567472	VXQGHCCNNMHOBW-DNRKLUKYSA-N	389.261	-1.370	0	1	GAAF	
CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	238755281	YXXUALFWUPNWDH-XTVRJANMSA-N	384.334	-4.826	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)CC[C@@H]12	2356523287	MAHXAEHBKGBEBY-OBLZULECSA-N	390.385	-2.149	0	1	GAAF	
CCCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356658404	RFTVPISLSLSNJX-OPOKVYTHSA-N	396.433	-2.152	0	1	GAAF	
CCN(CC)CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	33827516	GCHBQJVYMUFPSP-MEQWQQMJSA-N	379.421	-1.514	0	1	GAAF	
O=c1[nH]c(/C=C/F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	49089295	NDIKXOSKFLNBFN-MGRAJAJWSA-N	392.236	-1.212	0	1	GAAF	
COc1cc([C@H](O)[C@H](O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257458852	JUYHDXTVLYGGTJ-PKQPODSISA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
COCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]1[C@@H]32	2356477742	GFSFCSVOGLOXMO-NCUFZZBHSA-N	386.353	-2.213	0	1	GAAF	
CC(C)CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854258	ZIEQNJFDWXPCBV-ATQUQDHMSA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
CC[C@H](C)CC(=O)NC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O	29038173	AXEIDINNOQDDSE-RNBGTHGFSA-N	388.417	-1.507	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C/[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	38896245	YNKCTZQHSHSLNN-XVIGKWCNSA-N	379.377	-1.938	0	1	GAAF	in-vitro
O=C(O)Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)nc1O	2356440995	ZTPKIUNKMMFLJR-AMCGLFBUSA-N	382.218	-2.696	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	14920779	WAXHVHOTAZULHY-UVUTWKEESA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)CP(=O)(O)O	26575239	WWNLAJLYNHWLBL-ONGXEEELSA-N	381.322	-1.818	0	1	GAAF	
COC(=O)Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	96095374	XSGNNPARNNTNEC-PNHWDRBUSA-N	396.245	-3.019	0	1	GAAF	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	169340723	WCEJUCKSKYSBSU-LTOLZBHSSA-N	395.376	-2.664	0	1	GAAF	
CN(C)CCN(C)[C@@H]1[C@H](CNS(=O)(=O)c2ccccc2)O[C@@H](CO)[C@@H]1O	2356858862	SPFAVOBKDWQKFD-NXOAAHMSSA-N	387.502	-1.053	0	1	GAAF	
C[C@@H](CCNc1ncnc2[nH]cnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	35967558	QRZHDHJUYBONQQ-JSYMRTRDSA-N	383.405	-1.393	0	1	GAAF	endogenous,in-man
COc1cc([C@H](O)[C@@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612667	JUYHDXTVLYGGTJ-ILXSKIHCSA-N	376.358	-2.388	0	1	GAAF	in-man
CC1=CC(=O)O[C@@H]1[C@]1(C)C[C@@H]2OC(=O)[C@H](O)[C@]3(O)[C@H](C)[C@@H](O)[C@@]4(O)OC[C@@]23[C@@H]41	2356380963	WVSIBFDYALDOEO-BHYIWOMDSA-N	396.392	-1.383	0	1	GAAF	
CCC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356666494	ALDQQSZYUDZKBF-LKSDANOTSA-N	382.406	-2.545	0	1	GAAF	
N[C@H](CCCCNCC(=O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)C(=O)O	30730943	ZICZRZZPXBCXCE-PXIYARARSA-N	388.310	-3.081	0	1	GAAF	biogenic
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	31371284	LJORHONFMDUUHP-WUFSIAPYSA-N	397.333	-5.161	0	1	GAAF	in-vitro
Nc1ncnc2c1nc(NCCP(=O)(O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	40940184	SGEQRTOHKPTVID-IOSLPCCCSA-N	390.293	-2.390	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1OC2=C[C@](C(=O)O)([C@H](O)C(=O)O)O[C@@H]2[C@H]1O	83921971	IAPZXUKYTCQQFE-OECXSSGASA-N	379.285	-2.150	0	1	GAAF	in-vitro
COc1cc([C@H](O)[C@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15112953	JUYHDXTVLYGGTJ-QEBDXXCCSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)CCN1C(=O)NC(C)C	25429101	UUHQHICGUWUTID-GHMZBOCLSA-N	378.451	-1.272	0	1	GAAF	biogenic
Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1	35793709	XRKODJJSPSPDGM-UMMCILCDSA-N	390.205	-1.616	0	1	GAAF	biogenic
COc1cc([C@@H](O)[C@@H](CO)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257554722	UKYKCLFPJXHNON-RARVGVHXSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
C[C@H](O)C[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356443291	HHHWKTJWCDPMMV-JNVUHESQSA-N	398.405	-3.574	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H]2C[C@H](F)CN2)[C@@H](O)[C@H]1O	61945091	INHMTDJMAUGWDO-RILBKXJMSA-N	381.368	-2.156	0	3	GAAF	
CS(=O)(=O)[C@@]1(C(=O)O)C(=O)NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N21	27523918	AKXFTVJIADUJHS-RSAASHCRSA-N	395.393	-2.120	0	1	GAAF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CNC(=O)C[C@@]3(C)C[C@@H](O)CN3)O2)c(O)nc1=O	253636468	QQJZDXXMFYEMRX-CSLDNUOZSA-N	382.417	-1.475	0	1	GAAF	
CCS[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)n1cnc2c(S)ncnc21	263601242	KXAKPQRPMXMMAK-LHNHDZCFSA-N	376.460	-1.197	0	1	GAAF	
N=C1CCCC(O)(O)[C@@H]2NC(=N)N[C@@H]2[C@H](COC(=O)NCCCCCCN)N1	1772657484	XWIUEJALQNKAHX-IACUBPJLSA-N	399.496	-1.103	0	1	GAAF	
COc1cc([C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)ccc1O	2356415797	XIMYPIWCALSSQZ-FONMDYLGSA-N	376.358	-2.388	0	1	GAAF	
C[C@@H]1OC(c2cc(Cl)ccc2O)=N[C@@H]1[C@H](O)[C@H](O)C(=O)NC(CO)CO	2356818164	DQWZJXAZNNVHLN-PLVISXMQSA-N	388.804	-1.229	0	1	GAAF	
COC(=O)CSCC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O	2356825535	HEACUKUFAVWDSB-LZJQFABFSA-N	390.458	-1.490	0	1	GAAF	
O=c1[nH]c(=O)c2nc(OCc3ccccc3)n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	1667765	VEPFANMEAWRAIX-CGEWXTDFSA-N	390.352	-1.397	0	1	GAAF	
CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C1CCN(C(=N)N)CC1	149735141	NLMGSMFPNGNURW-AUTRQRHGSA-N	383.453	-2.409	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	14887393	VYRAJOITMBSQSE-XDMFBPKASA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
CNC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	27618784	MDMZIJWDRSBMIS-RBUSVLPKSA-N	389.361	-4.162	0	1	GAAF	
O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1	587528618	CUEOCMAABLGJNM-LMMHAMTPSA-N	382.409	-1.304	0	1	GAAF	
NC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857565705	UZDAADDQDYMFTO-BBBNYMBOSA-N	389.350	-3.653	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356421570	NYSQQJIJJJAWCE-PXDSVCOJSA-N	380.390	-2.768	0	1	GAAF	
O=S(=O)(O)OC[C@H]1O[C@@H](Oc2cc(CCO)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	238766329	MIFBBUMQPIZMTL-RKQHYHRCSA-N	396.370	-2.067	0	1	GAAF	
COc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857584374	SVHOPJCSYNTLAH-RPKMEZRRSA-N	376.351	-2.744	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)C=C[C@@H]12	2356560464	SPCURNZYGRLEBA-LZOXQOSVSA-N	388.369	-2.373	0	1	GAAF	
NCCCC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)O	2356709545	JDHOJQJMWBKHDB-XHNCKOQMSA-N	375.382	-3.153	0	1	GAAF	
CO[C@H]1C[C@H]2[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O1)[C@](C)(O)C[C@H]2O	2356842963	NAGWDVVUKKNKJO-RDXAJMKUSA-N	380.390	-2.730	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1OC2=C[C@@](C(=O)O)([C@@H](O)C(=O)O)O[C@H]2[C@H]1O	28227310	IAPZXUKYTCQQFE-CVUHLFANSA-N	379.285	-2.150	0	1	GAAF	
C[C@H]1[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@H]1CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716697	VFBJKEKWRZAYGB-YAZOMMPUSA-N	376.358	-3.056	0	1	GAAF	
CCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	13814501	WQKIQOZTTDZDHN-YUMQZZPRSA-N	394.406	-1.572	0	1	GAAF	in-vivo
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](=O)C[S@@](C)=O	13910162	ZIMCIWWBWLSQCN-OUORQFMTSA-N	377.444	-2.053	0	1	GAAF	
COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2OC	40423392	UOASSFRPBORTCT-FFNJBFJXSA-N	387.341	-1.875	0	1	GAAF	
CC[C@H](C)C(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356476271	GQFJRCIBYXHCSJ-HLCZUZAMSA-N	396.389	-3.161	0	1	GAAF	
CC(C)[C@H](N)C(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(N)=O)C(N)=O)C[C@H](O)[C@H]1O	2356849870	PMZDXYFMKBLTDM-CULRXLKQSA-N	385.421	-3.648	0	1	GAAF	
COC(=O)CSCCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29126771	RATUUSIFQKMUFU-QGMIFYJMSA-N	384.414	-1.114	0	1	GAAF	
CC1=C(C(=O)O)[C@H]2C[C@H](O)[C@H](C)[C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1	238780002	WRRXIPLQEDMJBQ-QLNBKYHHSA-N	390.385	-1.849	0	1	GAAF	
CO[C@H]1O[C@H]([C@@H](O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O	255216380	HJAFVSGVEKWYCB-XGNBWRRZSA-N	385.366	-5.416	0	1	GAAF	
COc1cc([C@@H](CO)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356559506	IZULAEWLSQURAF-NQUUCBODSA-N	390.385	-1.698	0	1	GAAF	
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H]5CO[C@@]4(C[C@@]3(O)[C@@H]2O)C(=O)N5C)C(=O)C1(C)C	2356654021	UTEZPNBKNCRKPR-RTDUKVGTSA-N	380.397	-1.597	0	1	GAAF	
CC[C@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480800	RQDSCOMPNVFHRV-GTJIZKAZSA-N	386.353	-1.158	0	1	GAAF	
COc1cc([C@H](CO)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356559505	IZULAEWLSQURAF-JGOPZMMRSA-N	390.385	-1.698	0	1	GAAF	
C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O	4216682	PVTHJAPFENJVNC-UQTMRZPGSA-N	379.366	-4.328	0	1	GAAF	in-vitro
C[C@H]1CC(=O)[C@@H]2[C@H]1[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC[C@@H]2CC(=O)O	70454125	GOUKNTWZECJCMH-CSWDTFQCSA-N	390.385	-1.909	0	1	GAAF	biogenic,in-vitro
COC(=O)C1=CO[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	169418320	HLXRWTJXGMHOFN-BNRPYQCKSA-N	388.369	-1.943	0	1	GAAF	in-vitro
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	39830492	IESFZVCAVACGPH-PEFMBERDSA-N	375.378	-1.247	0	1	GAAF	in-vitro
COCC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C(=O)N[C@H]1CCCNC1=O	5414511	FUWZQDFHELZDFM-QWRGUYRKSA-N	376.435	-2.500	0	1	GAAF	biogenic
Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)nc1=O	13781315	OFKAOAFYMKCUKW-APPZFPTMSA-N	389.415	-1.810	0	1	GAAF	
Nc1nc2c(nc(OCc3ccccc3)n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	49067946	RNSGUQLXDMZREX-CGEWXTDFSA-N	389.368	-1.108	0	1	GAAF	
NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O	117142966	KUIPFYBZWJAMII-LHNIVKCTSA-N	397.369	-1.074	0	1	GAAF	
O=C(c1ccco1)[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356416139	JUSNPEIMAGBZAO-JNWKSMQZSA-N	390.341	-3.232	0	1	GAAF	
CCC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356666495	ALDQQSZYUDZKBF-YNPMKVHBSA-N	382.406	-2.545	0	1	GAAF	
O=NN(C[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	17214409	SRNPMGDQUWLAEO-JBXGNFEISA-N	395.368	-1.052	0	1	GAAF	
NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1	29134322	OHQURRXQRSULTO-RKQHYHRCSA-N	386.386	-2.435	0	1	GAAF	
CSc1nc2c(c(=O)[nH]1)c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	48998605	INGGVNQBMDKRNM-ODDSTHBYSA-N	380.386	-1.417	0	1	GAAF	
NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(C#CC4CC4)ncnc32)[C@H](O)[C@@H]1O	117135369	RFKRAUBSWPVFHR-BPGGGUHBSA-N	395.397	-1.573	0	1	GAAF	
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)(C)C(N)=O)C(C)C	149747274	MYJCOJFSRGUINP-RYUDHWBXSA-N	399.496	-1.725	0	1	GAAF	
COC(=O)[C@@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]12	2356754080	DKUJPZVAHYXRHF-FQJYZGGDSA-N	390.385	-2.497	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O/C(=C/[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	33953963	YNKCTZQHSHSLNN-DGHBTGEOSA-N	379.377	-1.938	0	1	GAAF	in-vitro
CC(=O)O[C@]1(C)CC[C@]2(O)C=CO[C@H](O[C@@H]3C[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]21	2356769113	ZCVRKCRGZHMMIB-PDBDJCPPSA-N	388.413	-1.201	0	1	GAAF	
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)N[C@H](C(=O)O)C(C)C	26980422	AMILAPGDDZKJRK-XDQVBPFNSA-N	389.449	-1.399	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	27723591	LMXOHSDXUQEUSF-JAPPZYDESA-N	381.393	-2.063	0	1	GAAF	
CSC[C@H](NC(=O)CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O	85808389	GKIHDWYFYBDIIK-YIZRAAEISA-N	393.418	-1.540	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@H]2C	238753342	MTMCJGRBRGDLOQ-WHJSOQRSSA-N	390.385	-2.151	0	1	GAAF	
CCCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356414542	YVFRKAACLWNICN-VSJPSYEISA-N	394.417	-2.378	0	1	GAAF	
O=C1CCN([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)NP(=O)(O)O)O2)C(=O)N1	95635789	FRFYFGLTYZDEQR-BBVRLYRLSA-N	389.194	-1.797	0	1	GAAF	in-vitro
CCS[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)n1cnc2c(S)ncnc21	263601241	KXAKPQRPMXMMAK-CCUOFAIOSA-N	376.460	-1.197	0	1	GAAF	
CO[C@@H]1OC[C@@H]2[C@H](C[C@H](O)[C@]2(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1C	2356415522	NRWUTPXRYNUSMI-ONUOQJABSA-N	378.418	-1.803	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12	238776118	CBXLCEGPMWRVQS-ALJFVJQCSA-N	390.341	-2.145	0	1	GAAF	
Nc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cccc1C(=O)C[C@@H](N)C(=O)O	2356707371	SYBDIVKHFDAAJV-XSHWCLBMSA-N	386.357	-2.568	0	1	GAAF	
CC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(C(=N)N)[C@@H]3O)N2C1=O	26288758	KKRSGCJSFZAGFA-SMSYFYOWSA-N	394.476	-1.173	0	1	GAAF	
O=C(O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H]1CCCN1	26479876	CKVVXFVZVMHUBN-NOOOWODRSA-N	386.405	-3.232	0	1	GAAF	
CC1=N[C@H]2[C@@H](O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)S1	29060809	KKDNACMRNFMINZ-MSKDZHJNSA-N	381.403	-3.217	0	1	GAAF	
CC(C)=CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	34471821	IBDIFTBEAJHIPD-NOJQTOCASA-N	380.390	-2.766	0	1	GAAF	biogenic,in-vitro
O=C(O)[C@@H]1[C@H]2C(=O)N(CO)C(=O)[C@H]2[C@H](C(=O)O)[C@H]2[C@H]3C(=O)N(CO)C(=O)[C@H]3[C@H]12	169369925	WHNRUIRCQKHADD-DLIODBRZSA-N	396.308	-3.250	0	1	GAAF	
O=C1CC[C@H](Cc2cc(O)cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c2)O1	2356346454	RUSMDDXSDLDLKU-PYHMTEAMSA-N	384.337	-1.089	0	1	GAAF	
COc1cc(O)c2c(=O)cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc2c1	2356635074	UIKLIOIWCUSJML-LMLQULGWSA-N	384.337	-1.176	0	1	GAAF	
COc1cc2ccc(=O)oc2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356675246	MLOMRDQPPYHSAX-AHCHGFHOSA-N	384.337	-1.011	0	1	GAAF	
C[C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356857645	SLDQURKLQRTWJV-UTLUCORTSA-N	379.435	-1.632	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C[S@@](=O)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527219	DFDWPCCVUMHAQZ-KXQYEEHKSA-N	398.445	-1.758	0	1	GAAF	
COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(=O)ccc2c1OC	2356481288	KNQAVCPQDJOCNS-IMQBETSWSA-N	384.337	-1.011	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2o1	14490881	YXPDWQIPHUQHKB-XCALXHAASA-N	382.321	-1.022	0	1	GAAF	endogenous,in-man
CC/C=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238789615	UEJRJWDCFDAXKG-ANMNLHALSA-N	380.390	-2.768	0	1	GAAF	
C[C@H](OS(=O)(=O)O)[C@@H]1C(=O)N2C(C(=O)O)=C([S@@](=O)CC(=O)O)C[C@@H]12	14660483	ANBIHCSPIYEBSH-SWBSUPNGSA-N	383.356	-1.446	0	1	GAAF	biogenic
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	31155922	JNNGEAWILNVFFD-RJGMPREASA-N	376.358	-2.239	0	1	GAAF	biogenic,in-vitro
OCc1cn(CCc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1	98209035	BCFCTVRYNLVCND-NRKLIOEPSA-N	381.385	-1.808	0	1	GAAF	in-vitro
Nc1nc2c(ncn2[C@@H]2O[C@H](COCCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	169323567	GZYCBKYVWIJGOB-IOSLPCCCSA-N	391.277	-2.485	0	1	GAAF	
CC(=O)OC[C@H]1On2nnnc2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6006874	PFRTWZMTMWCXRK-FVCCEPFGSA-N	386.317	-1.485	0	1	GAAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1NS(C)(=O)=O	40556754	MHKLYHIJZQFICG-VPFIQFBESA-N	385.406	-2.210	0	1	GAAF	
O=P(O)(O)C[P@@](=O)(O)O[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O	53683474	JFMKBQDEISBIPL-AZGQCCRYSA-N	388.095	-2.120	0	1	GAAF	in-vivo
COC[C@@H]1O[C@@](COC)(O[C@H]2O[C@H](COC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356683831	FLOAPNLBLTYBSN-BUGCYWIQSA-N	384.378	-3.433	0	1	GAAF	
C[C@H]1OCC2=C([C@@H](O)COC2=O)[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238776089	LDRPPOYZLDQYLI-WCMGIQDSSA-N	376.358	-2.948	0	1	GAAF	
O=C(O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	2356418972	BZPMXJKRKXDRID-QJOHPOIMSA-N	388.369	-2.888	0	1	GAAF	
O=S(=O)(O)OCc1cccc(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356597826	VVFRWVFQDDWNCV-OOTJXSFTSA-N	382.343	-2.110	0	1	GAAF	
CO[C@@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H]2[C@@](C)(O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@@H]1O	2356691509	MYRGXADJUNDGDB-WDXGGUHHSA-N	380.346	-3.882	0	1	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC[C@@H]2C[C@@H]2C[C@H](O)CO)c1=O	96902735	CDXQYWGGOOTTDZ-OWDFPOFWSA-N	384.429	-1.271	0	1	GAAF	
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]21C	238743711	ZVIHKNZXHPDVTM-LHTCTGHOSA-N	390.385	-1.705	0	1	GAAF	
O=C(O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@@H]12	2356404725	VKWWRUZYBNTDHM-OFSOUJSUSA-N	390.341	-3.347	0	1	GAAF	
O=C(O)c1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356592969	RZNWVDXVOICRCX-OOTJXSFTSA-N	396.326	-1.904	0	1	GAAF	
Cc1cc(NC(=O)c2csc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)n2)n(C)n1	61930570	OGIDUWSNIMBFQB-UUWLPUTASA-N	384.414	-1.048	0	3	GAAF	
O=c1[nH]c(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1I	148697643	UMGCQQYCRXIHJG-PRJMDXOYSA-N	384.101	-1.366	0	1	GAAF	
COc1cc([C@@H](O)[C@H](CO)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612792	UKYKCLFPJXHNON-GHAWAUCVSA-N	376.358	-2.388	0	1	GAAF	in-man
N=c1nc(O)c2ncn([C@@H]3O[C@H](COC(=O)c4cc[nH]c4)[C@@H](O)[C@H]3O)c2[nH]1	1911570764	OBYOBQZFZXGFMP-QYVSTXNMSA-N	376.329	-1.251	0	1	GAAF	
CC1(C)NC(=O)[C@@H](NC(=O)[C@H](N)CC(=O)O)CCCCNC(=O)CCNC1=O	6002429	FWWXDMMSYCNSEN-MNOVXSKESA-N	399.448	-2.026	0	1	GAAF	
N[C@H](CCSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H]1O)C(=O)O	71755984	VNPWVMVYUSNFAW-JQZRSOHWSA-N	385.402	-1.726	0	1	GAAF	biogenic
COCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(N)nc1=O	98208720	RRWZBUGVTSQGAI-DNRKLUKYSA-N	395.305	-1.467	0	1	GAAF	in-vitro
CC(C)CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257767899	ZIEQNJFDWXPCBV-ORWDSDLGSA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
N=c1[nH]c2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587218352	IPGSBFJWDAUYDP-RFZPGFLSSA-N	385.768	-1.326	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1	25186626	OBLKUIRKBRRJOG-MYLCLEHYSA-N	398.391	-1.446	0	1	GAAF	biogenic
C[C@]1(O)CC[C@]2(O)C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	238745236	ILTOGHDHUZGQAX-HMTMTFNCSA-N	392.357	-2.980	0	1	GAAF	
OC[C@H](O)CCCC[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	2356390584	ABLRAGJKLQYRRX-DGBLBCNBSA-N	395.493	-2.402	0	1	GAAF	
COCN(CO)C1=N[C@H](N(COC)COC)NC(N(COC)COC)=N1	2356851863	QKVDPZJIITYUSJ-ZDUSSCGKSA-N	378.430	-1.540	0	1	GAAF	
CC(C)NC(=O)N[C@@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	35352986	QLFNFCDWRJJJRQ-YPMHNXCESA-N	391.432	-1.289	0	1	GAAF	biogenic
CCNC(=S)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O	84704341	ZERPRHJIVGRWKN-RULNCXCMSA-N	377.419	-2.575	0	1	GAAF	
Nc1nc(=O)c2ncn(CCN(CCP(=O)(O)O)CP(=O)(O)O)c2[nH]1	210602524	ZKUWINWSAOCTPV-UHFFFAOYSA-N	396.237	-1.683	0	1	GAAF	
C[C@H]1OCC2=C([C@H](O)COC2=O)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356382048	LDRPPOYZLDQYLI-HDDMDNDCSA-N	376.358	-2.948	0	1	GAAF	
OCc1cc([C@@H](O)[C@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356640392	ZZGWQMQDLKZPOA-UDAXSTDGSA-N	376.358	-3.256	0	1	GAAF	
NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@H]1C(=O)O	6096506	CDANUSUTFSNLOG-BFHYXJOUSA-N	391.428	-1.264	0	1	GAAF	biogenic
C[C@@H](O)[C@@H](C)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14916905	IXOASERJLNPXSS-ZKAXJSFNSA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
COc1ccc2c(c1)O[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	15047370	UOASSFRPBORTCT-DEQOCZATSA-N	387.341	-1.875	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@H](O)[C@@H]12	39560082	MTMCJGRBRGDLOQ-MTYHINABSA-N	390.385	-2.151	0	1	GAAF	
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1C=CC2=CC[C@H](N)C(=O)N21)C(=O)O	238774661	VCTAIDQCJPULER-DMLMCSCLSA-N	379.373	-2.682	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)C(=O)C[C@H]12	2356462988	LPOVXLVQNSEZGE-NNNXQFNMSA-N	388.369	-1.943	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356607460	WAXHVHOTAZULHY-HLEKUCAJSA-N	392.357	-3.124	0	1	GAAF	
CC(=CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c12)CO	2356699193	HTDHRCLVWUEXIS-TUJLLHNGSA-N	381.389	-1.851	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](OCCN)[C@H](O)CO	13443827	UNKCJAYTQNWVFE-RULNCXCMSA-N	375.382	-3.593	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356418411	IBDIFTBEAJHIPD-ZWMBKSOASA-N	380.390	-2.766	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C(=O)O)CC[C@@H]12	2356579820	KBSHFBMEJDATRW-DMWVRVRMSA-N	388.325	-2.081	0	1	GAAF	
C[C@@H](CC(=O)O)C(=O)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356657788	UCLRISWUPMTSAO-ATXBIRIDSA-N	386.353	-1.136	0	1	GAAF	
C[C@H]1[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	13783806	JNNGEAWILNVFFD-JJEDYHPESA-N	376.358	-2.239	0	1	GAAF	
COCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O	58631890	XQYCHAUACFLMBW-QCNRFFRDSA-N	381.278	-1.775	0	1	GAAF	in-vitro
CSc1nn([C@@H]2O[C@@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	1857539809	DBHGPHSNNKSOMZ-GWOKTTKASA-N	394.410	-1.053	0	1	GAAF	
COc1cc([C@H](CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	238773975	IZULAEWLSQURAF-DYJPJHRISA-N	390.385	-1.698	0	1	GAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)[C@@H](O)[C@@H]1O	2356864916	HKWPBLQPQYHGKN-LTCOOKNTSA-N	379.437	-1.691	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C(=O)O)CC[C@H]12	2356579823	KBSHFBMEJDATRW-JIJKDRBOSA-N	388.325	-2.081	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](C(=O)NCCCN3CCCC3=O)[C@@H](O)[C@H]2O)c(=O)n1	169304048	ADMJHCIVHKZNAV-SFDCQRBFSA-N	381.389	-2.427	0	3	GAAF	
CCOC(=O)N1CCN(C[C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)=O)CC1	618015660	IXIBKKIGRXIVLU-HZSPNIEDSA-N	396.448	-1.543	0	1	GAAF	
Cc1nc(O)nc(O)c1C=CC(=O)N[C@H](CO)C[S@](=O)C[S@@](C)=O	2356440380	ZIMCIWWBWLSQCN-YEYDJZJBSA-N	377.444	-1.229	0	1	GAAF	
O=P(O)(O)OC[C@@H]1C[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O	53684209	OICBXEWBKALHHB-FSIIMWSLSA-N	388.095	-1.568	0	1	GAAF	in-vivo
COc1cc(C(=O)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	95911699	KWRHJZNUZCFLAG-USACIQFYSA-N	388.369	-1.201	0	1	GAAF	biogenic,in-vitro
CC(=O)Nc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	1772638700	XAPTUIFBRITEGN-RKQHYHRCSA-N	393.370	-1.349	0	1	GAAF	
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC=O)[C@H]2S(=O)(=O)C1	26567371	WHVXZWYDJRQSDI-GXFFZTMASA-N	388.398	-1.143	0	1	GAAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2=O	587486931	XZIABMFDFJICKP-DZTUFKMZSA-N	386.397	-1.525	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)COP(=O)(O)O)O[C@@](O)(C(=O)O)C[C@H]1O	33807286	SQMNIXJSBCSNCI-RUEXUQCSSA-N	389.250	-3.755	0	1	GAAF	endogenous,in-man
CC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	95914812	ZCVRKCRGZHMMIB-FNRCVJIGSA-N	388.413	-1.201	0	1	GAAF	biogenic,in-vitro
O=c1ccn([C@@]23C[C@H]2[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)O[C@H]2[C@H]3O)c(=O)[nH]1	102002517	IFKYRAXBXUCDRJ-UVWAWMSZSA-N	396.185	-1.125	0	1	GAAF	
NC(=O)c1ccc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2c1	587224473	ZZDHWNISADWZBM-SCZZXKLOSA-N	377.357	-1.034	0	1	GAAF	
CN(CCO)c1nc(=O)c2c(n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CCCC2	299814343	DNWNLOXKODBEMY-WZYWGQKZSA-N	385.417	-2.477	0	1	GAAF	
N[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O	587224028	LSDVPQUDFQVBMN-CRCLSJGQSA-N	384.374	-1.349	0	1	GAAF	
CC1=CC(=O)O[C@@H]1[C@]1(C)C[C@@H]2OC(=O)[C@H](O)[C@]3(O)[C@H](C)[C@H](O)[C@@]4(O)OC[C@@]23[C@H]41	2356380965	WVSIBFDYALDOEO-ONPPRETMSA-N	396.392	-1.383	0	1	GAAF	
C[C@H](O)C(=O)OC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CO	2356474984	LIVSZKTWYDYFFE-MAOPNZIGSA-N	379.318	-4.163	0	1	GAAF	
COC(=O)CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3CCN(C)CC3)C2)C1=O	2356291172	MXITZKXWGDCPEM-UONOGXRCSA-N	380.445	-1.888	0	1	GAAF	
CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	5762970	QXIRQEYFDVIBTN-RWMBFGLXSA-N	376.417	-1.547	0	1	GAAF	
O=C(O)[C@H]1[C@H]2C(=O)N(CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]2[C@@H]3C(=O)N(CO)C(=O)[C@H]3[C@H]12	17142512	WHNRUIRCQKHADD-WEUZSKTRSA-N	396.308	-3.250	0	1	GAAF	
CO[C@H]1C(=O)N2C(C(=O)NCC(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12	26504835	CLTPTVXEACHECI-GXFFZTMASA-N	376.343	-2.384	0	1	GAAF	
COc1cc(C[C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c1OC	85944655	OFPQILBGSKDVRR-OJNHNOPRSA-N	390.385	-1.871	0	1	GAAF	in-man
CCCCc1nc(Cn2cc(CN[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)c[nH]1	101409761	IOWWGXCMPZJMHX-ZDVFKUJDSA-N	396.448	-2.332	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	169418312	HLXRWTJXGMHOFN-JNLPDCSFSA-N	388.369	-1.943	0	1	GAAF	in-vitro
CO[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OCc1ccccc1	238760291	STEUNQVYORPSTK-AVVPIEIESA-N	386.397	-1.240	0	1	GAAF	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	34286807	LKACSKJPTFSBHR-MNXVOIDGSA-N	387.481	-1.192	0	1	GAAF	biogenic
NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	49853608	KYMVWMGRQNRROR-IPCBSVLMSA-N	389.361	-4.552	0	1	GAAF	
CCn1c(=O)c2c(no[n+]2[O-])n(COC(COC(C)=O)COC(C)=O)c1=O	299820508	BOZIPIJJVGFENR-UHFFFAOYSA-N	386.317	-1.727	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22059985	QNMMQEFPNFRVFP-YNRRCNEVSA-N	381.407	-2.400	0	1	GAAF	
CN(C)CCCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27109511	NXWPMUGNRSTPKV-QYVSTXNMSA-N	384.393	-2.968	0	1	GAAF	
CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H](O)[C@@H]1NC(N)=O	28383953	POEKEDVCVBZGCK-GWOKTTKASA-N	384.784	-1.437	0	1	GAAF	
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(N)=O)CC1)C(C)C	149744901	CYLASULWGHWYGQ-RYUDHWBXSA-N	397.480	-1.971	0	1	GAAF	
C[C@@H]1O[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@H](O)[C@@H](O)[C@@H]1O	299808630	YCZONSIVFKHKFG-RUKNGQKLSA-N	378.382	-4.041	0	1	GAAF	
O=P(O)(O)OC[C@H]1C[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	12504044	OICBXEWBKALHHB-MOJAZDJTSA-N	388.095	-1.568	0	1	GAAF	in-vivo
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1CNCCS(=O)(=O)O	40165384	XMIFBEZRFMTGRL-UYAYMFIHSA-N	397.431	-2.505	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	58503038	MPJKBQQBYUJGPA-JJFRLHMOSA-N	381.407	-2.400	0	1	GAAF	
COc1cc(C=CC(=O)O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O)ccc1O	2356389160	JZRAOXRUPYISEN-SYQHCUMBSA-N	386.309	-1.422	0	1	GAAF	
CCOC(=O)Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	4770519	CULVROYYVCYLRO-JJNLEZRASA-N	385.333	-3.357	0	1	GAAF	
CC(C)CC(=O)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	13370612	ZIEQNJFDWXPCBV-XIBMPPKXSA-N	396.389	-3.160	0	1	GAAF	in-man
C[C@@H]1O[C@H](NCCNCCN[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	254135389	OOMPMWCWOVUHFP-ZKAYDKGJSA-N	395.453	-4.590	0	1	GAAF	
C=C(O[C@@H]1[C@H](COP(=O)(O)O)O[C@H](n2ccc(O)nc2=O)[C@H]1O)C(=O)O	2356342936	GIBUSWXCNXAMCD-MCNGFCJOSA-N	394.229	-1.700	0	1	GAAF	
CC(=O)N[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	2356582021	SZTCNEFCDPPBEG-MUOYFRPXSA-N	385.366	-5.617	0	1	GAAF	
O=C(NCc1cccnc1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1	61907935	GOQNGHQWIJBZFD-MBJXGIAVSA-N	381.410	-1.017	0	3	GAAF	
C[C@H](CO)CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	35983279	WSELIHNWDGFXRQ-CBGBLGFFSA-N	383.405	-1.771	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC(=O)O)[C@@H](O)[C@H]1O	40974263	KEVIZQANZPAJHZ-MEQWQQMJSA-N	394.388	-1.211	0	1	GAAF	
C[C@@H]1CC(=O)[C@@H]2[C@H](CC(=O)O)CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356354163	GOUKNTWZECJCMH-DWCIYERYSA-N	390.385	-1.909	0	1	GAAF	
NCCCC[C@H](NCC(=O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO)C(=O)O	2356516302	SRZFVMRRVYUWSA-IANFPDNMSA-N	388.310	-3.081	0	1	GAAF	
COc1cc2c(=O)ccoc2c(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356578629	YYDFZHAEFGGSIC-DMGVNNLFSA-N	384.337	-1.011	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14776311	IKUQEFGEUOOPGY-DDYRZRJDSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
CC(=O)O[C@@H]1C=C(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12	38299085	DSSROTZNBIUOAZ-QHDSNVNLSA-N	388.369	-2.231	0	1	GAAF	
CC(C)[C@]12C[C@]3(O)[C@]4(C)[C@@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@@]54O)[C@]3(O)[C@]1(C)O2	257462787	KFWCNRCQYZWAFT-IVFAUEMOSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
NC(=O)c1cccc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c12	587222280	SHVPXJDETQDYMB-WPRPVWTQSA-N	377.357	-1.034	0	1	GAAF	
CC(=O)N[C@@H]1C[C@](O)(C(=O)N[C@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O	2356307915	DADAEORYKYWIOG-GOBQNSBTSA-N	395.434	-3.857	0	1	GAAF	
COc1cc2occc(=O)c2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356453418	YACCTFMJFWLUHJ-IMQBETSWSA-N	384.337	-1.011	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1[C@@H](O)C[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	26295547	LVJBLHWPZCFBTN-WUFAPUTGSA-N	379.435	-1.736	0	1	GAAF	
CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O	95566218	NBEMUGODFOHIFQ-CVEARBPZSA-N	391.472	-1.051	0	1	GAAF	
C[C@@]1(O)[C@@H](O)[C@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356421263	DCMBJUSPXCDZSO-MAWULYMGSA-N	380.346	-4.493	0	1	GAAF	
C[C@@H]1O[C@@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@@H](O)[C@@H](O)[C@@H]1O	29554194	KCABXNHWRVZDFA-CHBZBNSTSA-N	391.465	-1.900	0	1	GAAF	
Nc1ncnc2c([C@H]3O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]3O)n[nH]c12	49015848	IRJBTFARPMCXJX-FMKIAHPQSA-N	384.418	-1.368	0	1	GAAF	
O=P(O)(O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(S)nc(O)nc32)[C@H](O)[C@@H]1O	100054111	GRTRLPZIJODDLV-YZWGPGEHSA-N	380.275	-2.064	0	1	GAAF	world
C[C@](O)(CO)[C@H]1OC(=O)C=C2[C@@]3(C)[C@@H](O)[C@@H]4O[C@@H]4[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34	255261271	QODGSYLMQYODBG-KYKONKQOSA-N	394.376	-1.571	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@@H](O)C[C@H]2C	2356631001	MTMCJGRBRGDLOQ-NFYMERMSSA-N	390.385	-2.151	0	1	GAAF	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2n1	62178592	OOFUPOXPGCUZGZ-BAYCTPFLSA-N	398.445	-1.129	0	1	GAAF	
C[C@H](O)[C@@H]1C[C@@]2(OC1=O)[C@H]1O[C@@H]3[C@H](O)[C@@H]4[C@H](C(=O)OC4(C)C)[C@](O)([C@H]1O)[C@@]32C	169656394	MYCDIEFVWGHBQH-YTKXRZHLSA-N	398.408	-1.509	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@@H](O)C[C@H]2C	257487205	MTMCJGRBRGDLOQ-YPVUSZBWSA-N	390.385	-2.151	0	1	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356732059	VKCKUXJIUMKEJF-HPJOIROQSA-N	387.341	-1.823	0	1	GAAF	
COCCCOCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	101409728	SCCCAZMSTIEGBM-KUNQJQEJSA-N	390.437	-3.002	0	1	GAAF	
CSc1nc(N)c2ncn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c2n1	169322486	BJNJHFVRKIUQMI-KQYNXXCUSA-N	392.419	-2.030	0	1	GAAF	
CC(C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@H](O)CO)O1	257537452	RYNMENUEBZLOQZ-YZWLSYEESA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)COC(=O)[C@@H](C)O)O[C@@](O)(C(=O)O)C[C@H]1O	2356385336	XXNWSGSWDRDYLR-REABAKGASA-N	381.334	-3.940	0	1	GAAF	
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H](CO)N(C)C(=O)C4=C[C@@]3(O)[C@@H]2O)C(=O)C1(C)C	2356433567	NEEWDQXYMAKGIR-ZNNSPPFTSA-N	380.397	-1.838	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O	8206689	XRKBRPFTFKKHEF-IPPQXMOESA-N	386.353	-1.234	0	1	GAAF	in-man
C[C@@H](O)[C@@H](C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	13380245	IXOASERJLNPXSS-KJAHGRIRSA-N	384.378	-3.963	0	1	GAAF	in-man
O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c2N=CN2C3=N[C@@H](O)[C@@H]2O)C[C@@H]1O	58639176	MMGFTCXHWADSBK-BJMSXLCZSA-N	389.261	-1.987	0	1	GAAF	in-vitro
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]([C@@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H]1CO	238746691	UWAJGPKPIKRBHZ-XDIJQFDUSA-N	383.398	-5.685	0	1	GAAF	
O=C(O)C1=CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	238787387	VKWWRUZYBNTDHM-AXECJBQYSA-N	390.341	-3.347	0	1	GAAF	
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@@H](O)[C@H]2O)cc1I	39141288	JSNZULXDTGTWIV-OOJXKGFFSA-N	384.126	-2.205	0	1	GAAF	
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O	39797301	KAFOIVJDVSZUMD-DCAQKATOSA-N	387.437	-2.055	0	1	GAAF	biogenic
O=C1C[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1	587529723	CUEOCMAABLGJNM-ZXLDYLNASA-N	382.409	-1.304	0	1	GAAF	
COc1cc(C=CC(=O)O[C@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)cc(OC)c1O	2356526799	MFVPONXXQJAXCJ-RDZAWVCESA-N	386.353	-1.234	0	1	GAAF	
O=Cc1ccc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)n1CCn1cccn1	2356831178	JMVOGCFGPNQCJH-ALYAQQCSSA-N	381.385	-1.486	0	1	GAAF	
CC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1	33902778	DZSDDKNXMARQMJ-VVNGJKDJSA-N	392.518	-1.247	0	1	GAAF	in-vitro
Nc1nc(N[C@H](CO)C(=O)O)c2ncn(CCOCP(=O)(O)O)c2n1	40939546	KWCRNKUPQSIDCA-ZCFIWIBFSA-N	376.266	-1.582	0	1	GAAF	
COC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N1	11612879	ZOXJWMJCRUPUQY-DCAQKATOSA-N	386.405	-1.989	0	1	GAAF	
C[C@@H]1[C@H](OS(=O)(=O)O)C[C@@H]2C[C@@H](Cc3cc(=O)[nH]c(=O)[nH]3)NC3=NC[C@@H]1N32	14953118	UQRKOHUZCZBNCN-FVQWSSJJSA-N	399.429	-1.396	0	1	GAAF	biogenic
O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CCNCC1	22026333	OYWGOBQIISVBFJ-UHFFFAOYSA-N	389.453	-2.661	0	1	GAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	29554506	XGUZGCFMUOQULB-LCTYIGQDSA-N	380.354	-5.111	0	1	GAAF	
CN(C)c1nc(N)c2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	49014544	HFEFWCUAZNGBOP-FCKMSMMTSA-N	390.293	-1.797	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)[C@@H](O)[C@@H]2O)c(=O)n1	49793200	KCRSQPCRIWCDHR-ZELAVPCNSA-N	397.277	-3.069	0	1	GAAF	
CC(C)(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(=O)NCCC(=O)O	86036192	GMURXYJSTRMISD-XHSHCHGUSA-N	381.378	-3.219	0	1	GAAF	in-man
CC(C)CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257767901	ZIEQNJFDWXPCBV-VUHCNIPUSA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
C[C@H](CCO)SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356857642	SLDQURKLQRTWJV-BBBLOLIVSA-N	379.435	-1.632	0	1	GAAF	
CCCc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	49014323	BRUTXTPUNYEJLI-SEUCRPFGSA-N	390.289	-1.199	0	1	GAAF	
COc1cc(O)c2c(=O)cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1	84733537	UIKLIOIWCUSJML-USACIQFYSA-N	384.337	-1.176	0	1	GAAF	
CC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356384432	QDHLEWHLZYMQGA-MINRIDEBSA-N	398.405	-3.574	0	1	GAAF	
C[C@H](NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	2356454967	CAVKXZMMDNOZJU-TUAOUCFPSA-N	397.432	-2.367	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@H]1C=C[C@@]2(O)CO	14609897	HPWWQPXTUDMRBI-QOXDFXIVSA-N	390.341	-3.347	0	1	GAAF	endogenous,in-man
N=C1N=C(O)[C@@H]2[C@@H](N=C(c3ccccc3)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	49020854	HMOTWWAZXCIZJQ-FRHMNJGTSA-N	389.368	-2.054	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	87527863	KGSIOYQZUFTKHO-MPKIPPTDSA-N	383.350	-5.253	0	1	GAAF	in-vitro
Nc1nc2c(ncn2[C@@H]2O[C@H](CCCCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	169323565	MGLWMIKTCQGEJS-WOUKDFQISA-N	389.305	-1.331	0	1	GAAF	
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1=NC(=O)NC(=O)C1	169325815	OXDSLXCNVMEMOC-QWRGUYRKSA-N	389.372	-2.006	0	1	GAAF	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@](C)(=O)O)C(=O)O	238744079	LHYVYCQNULXZNE-XKNYDFJKSA-N	394.365	-1.797	0	1	GAAF	
CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	255998197	QXIRQEYFDVIBTN-AGIUHOORSA-N	376.417	-1.547	0	1	GAAF	
COc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1	73168024	IELWRFDOQYKXIP-NRKLIOEPSA-N	381.385	-1.349	0	1	GAAF	
O=C(O)[C@]1(OP(=O)(O)O)C[C@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1	169342480	BNYGJJDTTAUJHL-CAZBWKGRSA-N	398.150	-3.143	0	1	GAAF	
O=C1C[C@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1	587531400	FMRXHNUIHSPLDK-RFLLJTPXSA-N	382.409	-1.302	0	1	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356732057	VKCKUXJIUMKEJF-CXYMZHCXSA-N	387.341	-1.823	0	1	GAAF	
NCC(=O)N1CCN(C(=O)C2CCCCC2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	5415683	BYEMMQLXZLOMLQ-LSDHHAIUSA-N	393.488	-1.040	0	1	GAAF	biogenic
O=C(c1ccco1)[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356416141	JUSNPEIMAGBZAO-QSROCYMTSA-N	390.341	-3.232	0	1	GAAF	
NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1	14958120	UJXRTXMHXLXLOL-YIYPIFLZSA-N	386.386	-2.130	0	1	GAAF	
O=C1CC[C@@H](Cc2ccc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)O1	2356344719	OTBJYBQGMPICIK-HMIMHNRKSA-N	384.337	-1.089	0	1	GAAF	
CO[C@H](O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	2356451052	SAJHQVLFIJLYPM-MDWFPVRLSA-N	392.401	-2.359	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@H]1O	2356511264	DOEFYKBDWYGMRN-HZSPNIEDSA-N	378.472	-1.143	0	1	GAAF	
COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)NC(C)C	5398494	UUHQHICGUWUTID-MNOVXSKESA-N	378.451	-1.272	0	1	GAAF	biogenic
O=c1ccn([C@@]23C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H]2C3)c(=O)[nH]1	13677758	IIZBHXPWZJWCIA-UGYAYLCHSA-N	398.201	-1.141	0	1	GAAF	
COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H]2COC(C)(C)O2)[C@H](NC(C)=O)[C@@H](N)[C@H]1F	299852420	RTBQBXUFMJGBEN-RKJCGSHWSA-N	382.360	-1.094	0	1	GAAF	
CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)CO	2356495564	VYRAJOITMBSQSE-ZUZHRZSZSA-N	381.389	-1.851	0	1	GAAF	
CCC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356666492	ALDQQSZYUDZKBF-CSKDGFORSA-N	382.406	-2.545	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=O)NS(=O)(=O)O)NC(=N)N3C[C@H](O)C(O)(O)[C@]23N1	2356722750	OWPNZRSEHXXIHR-LUMVGBRKSA-N	395.354	-5.028	0	1	GAAF	
O=C(O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356866994	VQFJKYYARIMFHK-GNXUOLQESA-N	386.353	-1.223	0	1	GAAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CN1O	29481139	WHHIULQWLVQIEP-LHEWDLALSA-N	385.373	-3.013	0	1	GAAF	
COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](NC(=O)CSCC(=O)O)CO[C@@H]32)nn1	36367019	DBRKEFJCNYCPEY-HIAZDOBYSA-N	386.386	-1.294	0	1	GAAF	biogenic
C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O	13540088	XXOIQKKCASDRHD-QEYWKRMJSA-N	390.393	-2.165	0	1	GAAF	in-vitro
COc1ccc(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	14443828	LILHPDXFNPJEJC-MQLXINIDSA-N	380.371	-1.161	0	1	GAAF	endogenous,in-man
CC[C@@H](OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49020560	HYINUVMAHNQZNT-SNWGBXRCSA-N	375.278	-1.084	0	1	GAAF	
C[C@]1(O)[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]21	13383893	WAXHVHOTAZULHY-GTEBPBIQSA-N	392.357	-3.124	0	1	GAAF	in-man
CN(CCCC(O)(P(=O)(O)O)P(=O)(O)O)Cc1nonc1C(N)=O	49068653	LYOVRYZOAILBHL-UHFFFAOYSA-N	388.210	-1.618	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@H](O)[C@@H](O)[C@H]1O	253700287	KCABXNHWRVZDFA-MWAPOSDTSA-N	391.465	-1.900	0	1	GAAF	
C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	39829038	SBVJJNJLFWSJOV-UBHSHLNASA-N	392.460	-1.106	0	1	GAAF	
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	49089370	FXXRIUZMLRLFKP-BDXYJKHTSA-N	381.669	-1.210	0	1	GAAF	
CN[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@@H](NC(=O)CN)[C@@H](O)[C@H]1O	238740275	DDVCNPOLKJXLSW-PEYFMQONSA-N	391.469	-4.321	0	1	GAAF	
O=C1C[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1	587529722	CUEOCMAABLGJNM-UFYUIRFASA-N	382.409	-1.304	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)C=C[C@@H]12	2356560466	SPCURNZYGRLEBA-OBLZULECSA-N	388.369	-2.373	0	1	GAAF	
CN(C)C(=O)N1CCN(C(=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)CC1	199714019	VKIDMNABXXNZLS-KZVDOYCCSA-N	396.404	-2.730	0	3	GAAF	
COc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1	73170117	RTACJBFLOGTBQU-ZBRFXRBCSA-N	395.412	-1.306	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cnncc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235217	HNRQHQDAYBDAJW-UZFDSVHDSA-N	383.361	-3.133	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	2356709437	DTANHVFHIUOSJM-SCVCMEIPSA-N	384.437	-1.762	0	1	GAAF	
C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C1CCC1)C(N)=O	149759704	WHSNAIHMKCUFOW-NHCYSSNCSA-N	397.480	-1.971	0	1	GAAF	
NS(=O)(=O)O[C@@H]1CCN(S(=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1	263621078	TWZVGIAZMOMKML-WJYNVNEKSA-N	392.408	-4.590	0	1	GAAF	in-vitro
O=C(O)CCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	12504250	PTYCEIBBGGLADD-PJKMHFRUSA-N	386.317	-4.135	0	1	GAAF	biogenic,in-vivo
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O	16051493	KJNLSEOJEFDELT-JJNLEZRASA-N	389.261	-2.251	0	1	GAAF	in-vivo
Cc1cn([C@@H]2C=C[C@H](CNC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26483773	NZJOJNOTAJWYIR-SEFYAATASA-N	397.340	-1.905	0	1	GAAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	2356309650	ZJJBHGDNOZLBIL-FCAWWPLPSA-N	390.067	-2.231	0	1	GAAF	
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	39797270	FQZPTCNSNPWHLJ-AVGNSLFASA-N	387.481	-1.192	0	1	GAAF	biogenic
NCCCC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CC(=O)O)C(=O)O	39813099	JDHOJQJMWBKHDB-HRDYMLBCSA-N	375.382	-3.153	0	1	GAAF	biogenic
Nc1nc(N[C@@H](CO)C(=O)O)c2ncn(CCOCP(=O)(O)O)c2n1	40939544	KWCRNKUPQSIDCA-LURJTMIESA-N	376.266	-1.582	0	1	GAAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(N)=O)c1ccc(NC(=N)N)cc1	149734596	HZTGZUDETIAEEI-MWODSPESSA-N	391.432	-1.336	0	1	GAAF	
C[C@@H](N)C(=O)NCC(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169313795	PSPRWHOGKOTIMH-UKGLLXJRSA-N	391.465	-2.030	0	1	GAAF	
C[C@@H]1OCC2=C([C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)COC2=O	2356382049	LDRPPOYZLDQYLI-HVMUJAEMSA-N	376.358	-2.948	0	1	GAAF	
CC/C=C\CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438697	NVTNXPADRDASMP-AMYMIKFESA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O	169701953	PKPZITUQXLANSE-NHHAFSITSA-N	397.377	-4.599	0	1	GAAF	
COc1cc(C(=O)CCO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356531735	KWRHJZNUZCFLAG-LMLQULGWSA-N	388.369	-1.201	0	1	GAAF	
NC(=O)NC[C@@H](NC(=O)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)C[C@@H](O)[C@@H](N)CO)C(N)=O	49070665	FYIPKJHNWFVEIR-OLIAHSIJSA-N	396.401	-6.895	0	1	GAAF	
C[C@H](O)[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257450166	IXOASERJLNPXSS-XVTBXTGKSA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	36408949	GFYOIYJJMSHLSN-QXEWZRGKSA-N	388.425	-2.448	0	1	GAAF	biogenic
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)COC(=O)[C@H](C)O)O[C@@](O)(C(=O)O)C[C@H]1O	2356385335	XXNWSGSWDRDYLR-OTNJXWSKSA-N	381.334	-3.940	0	1	GAAF	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257475591	LOVPBJMHVBJKQS-HXMCFMQPSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O	2356531408	XVWDJUROVRQKAE-SOUVJXGZSA-N	380.445	-1.268	0	1	GAAF	
C[C@]1(O)[C@H]2[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	14920783	WAXHVHOTAZULHY-SANMTBETSA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
CC(=O)N[C@H](C(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22059981	QNMMQEFPNFRVFP-VCXOXUAUSA-N	381.407	-2.400	0	1	GAAF	
CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]2O)[C@@H](O)[C@@H]1NC(C)=O	27081600	IGFUZMWSENIJDZ-IMRSJOGTSA-N	396.393	-4.633	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C)[C@H](O)C[C@H]12	2356559315	FTOKJPLQUSVDHI-RWLURYMISA-N	388.369	-2.087	0	1	GAAF	
OC[C@]1(O)CO[C@@H](OC[C@H]2O[C@H](Oc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	2356623619	YORZZUYHPOREJM-SDEHUREGSA-N	388.369	-2.670	0	1	GAAF	
OCc1cc([C@H](O)[C@@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356640393	ZZGWQMQDLKZPOA-VMGWLLJWSA-N	376.358	-3.256	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OCC(=O)O)[C@@H](O)[C@H]2O)c(=O)n1	13487222	JWERXWBVOMMQHF-UUOKUNOPSA-N	381.234	-2.337	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNC(=O)c1ccccc1	64560080	ZIGQEQQUVHQXEH-OVJXPFRRSA-N	394.380	-1.629	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](O)[C@@H](O)CO2)[C@H](O)[C@H]1O	103266665	QEAGMRJMUFPDHD-IRQPRABESA-N	390.481	-3.349	0	1	GAAF	
CC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H](CN)[C@@H](O)[C@@H](O)CO)OC(C)=O	231940882	YMLNIXQPYOQSCQ-KXNHARMFSA-N	389.294	-2.344	0	1	GAAF	
C[C@@H]1OC(c2cc(Cl)ccc2O)=N[C@@H]1[C@@H](O)[C@@H](O)C(=O)NC(CO)CO	2356818162	DQWZJXAZNNVHLN-BFFTYQLQSA-N	388.804	-1.229	0	1	GAAF	
C[C@H](O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](C)O	13380247	IXOASERJLNPXSS-BTGNKKAESA-N	384.378	-3.963	0	1	GAAF	in-man
Nc1ccn([C@@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	29395214	PIILJQRMNSOCFD-BBVRLYRLSA-N	387.178	-1.300	0	1	GAAF	biogenic
C[C@](O)(CO)[C@H]1OC(=O)C=C2[C@@]3(C)[C@H]4O[C@H]4[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34	255225571	LCHSSOYHOCFOEO-KYKONKQOSA-N	394.376	-1.571	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	257590906	WAXHVHOTAZULHY-QFZBCLHRSA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
COC(=O)[C@@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1C(=O)C[C@H]2C	2356451578	KQGSDMCIGIRIDU-FGBXKQKESA-N	390.385	-2.210	0	1	GAAF	
N=C(N)NCCC[C@@H](NC(=O)CN1CCNCC1=O)C(=O)c1nccs1	12354884	CUDXSHIKWVJPHQ-SNVBAGLBSA-N	381.462	-1.494	0	1	GAAF	
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C=CC2=CC[C@@H](N)C(=O)N21)C(=O)O	14637002	VCTAIDQCJPULER-VFRUTBLMSA-N	379.373	-2.682	0	1	GAAF	biogenic
CN(C)CCCn1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27109509	NXWPMUGNRSTPKV-YTDXRRJTSA-N	384.393	-2.968	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	59064608	WBYIPZVSBSKNQR-SLBCVNJHSA-N	381.167	-2.844	0	1	GAAF	in-vitro
COc1cc([C@@H](O)[C@@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612670	JUYHDXTVLYGGTJ-IDSVXTJPSA-N	376.358	-2.388	0	1	GAAF	in-man
Nc1nc2c(ncn2C[C@@H](COCP(=O)(O)O)OCC(=O)O)c(=O)[nH]1	73221304	YRDQHYTYGMNROH-LURJTMIESA-N	377.250	-1.677	0	1	GAAF	
N=c1[nH]c2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587217407	CFKNURFPQRYWJN-UHNVWZDZSA-N	385.768	-1.326	0	1	GAAF	
C=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N(C)CC(N)=O	4200942	DDBBGTUOGZGSJS-FZMZJTMJSA-N	389.416	-1.511	0	1	GAAF	biogenic
C[C@@H]1[C@H](OS(=O)(=O)O)C[C@@H]2C[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)NC3=NC[C@@H]1N32	13430723	UQRKOHUZCZBNCN-OVOMLPQRSA-N	399.429	-1.396	0	1	GAAF	biogenic
CO[C@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]2O)[C@@H](O)[C@@H]1NC(C)=O	27081606	IGFUZMWSENIJDZ-KZAZYOATSA-N	396.393	-4.633	0	1	GAAF	
C[C@H](O)C(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CO	238774540	LIVSZKTWYDYFFE-UACYYHDSSA-N	379.318	-4.163	0	1	GAAF	
N=C1CCCC(O)(O)[C@@H]2NC(=N)N[C@H]2[C@@H](COC(=O)NCCCCCCN)N1	1772657485	XWIUEJALQNKAHX-KWCYVHTRSA-N	399.496	-1.103	0	1	GAAF	
COc1cc(C=CC(=O)O)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356423767	KKLWTTVTWMTNBP-MOVJQLJTSA-N	386.353	-1.020	0	1	GAAF	
CC(=CCNc1nc[nH]c2ncnc1-2)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630539	UUPDCCPAOMDMPT-APOSDKBFSA-N	381.389	-1.521	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@@H](O)[C@@H](O)[C@@H]1O	29561608	PSPRWHOGKOTIMH-NVZDUKLOSA-N	391.465	-2.030	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	37253577	LMXOHSDXUQEUSF-MWYDRTBTSA-N	381.393	-2.063	0	1	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257487945	MVLVZZLLWUAMRM-VUHCNIPUSA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
CC(C)=CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356477933	MVLVZZLLWUAMRM-HLTNIBMZSA-N	394.373	-3.239	0	1	GAAF	
CCC[C@H](O)[C@H](O)C=CC1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](O)[C@H]1O	2356629935	VQWGPODDCMJNCY-HPTIQJPKSA-N	388.457	-1.252	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356710447	DRPMMLWYLAPTPK-DRYZXDNFSA-N	383.405	-1.771	0	1	GAAF	
CO[C@]12C[C@]3(C)O[C@H](O1)[C@]1(CO)[C@@H]2C[C@@]31O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	101981177	MSPXCTHETPQCIC-IJFOTTKYSA-N	390.385	-2.568	0	1	GAAF	
COCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]1[C@H]32	238771723	GFSFCSVOGLOXMO-MENQLARSSA-N	386.353	-2.213	0	1	GAAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CN1CCOCC1)([C@@H](O)[C@H](O)[C@H](O)CO)O2	587402085	XQKLLNRMBHHZII-FPAYPSAMSA-N	396.440	-1.312	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356389915	KZKDOIBDOJKQAC-VEKYOPDNSA-N	385.325	-2.520	0	1	GAAF	
COC(=O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1CC[C@@]2(C)O	2356632013	BQXQDBZRAAHYSV-XXQZIEBGSA-N	390.385	-2.007	0	1	GAAF	
CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	199376065	ITZZYHATIZGLGI-ADKDIUSASA-N	380.405	-1.449	0	3	GAAF	
CSC[C@@H](NC(=O)CC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	15261459	GKIHDWYFYBDIIK-IWSPIJDZSA-N	393.418	-1.540	0	1	GAAF	endogenous,in-man
NCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	58638898	GIQSPNMTDJCDKB-IOSLPCCCSA-N	391.277	-2.506	0	1	GAAF	in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1CCc1ccccc1	95592490	MCZNIDDTDCURLL-OWVAZHOYSA-N	378.381	-1.706	0	1	GAAF	
COc1cc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	261192416	ZQSHPWNKSZDOEK-UKKPDTPPSA-N	387.341	-1.666	0	1	GAAF	
CC[C@@H]1C[C@H](NC(=O)[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)N(C)C1	2356770646	CWPMAVJRTHPUNS-ZMKHROOASA-N	392.518	-1.042	0	1	GAAF	
NC(=O)NC[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)[C@H](O)C[C@H](O)[C@H](N)CO)C(N)=O	14888029	FYIPKJHNWFVEIR-ACYDLGIFSA-N	396.401	-6.895	0	1	GAAF	biogenic
CC(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)CC1	149740021	XCTHHBIPIJZASO-RYUDHWBXSA-N	397.480	-1.971	0	1	GAAF	
CC1=C2C[C@H]3OC(=O)[C@H](O)[C@]4(O)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]([C@]2(C)[C@H](O)[C@@H](O)C1)[C@]34C	103886973	KHGBORGCCDJDRD-IKZHDNALSA-N	398.452	-1.150	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356421569	NYSQQJIJJJAWCE-DPLLJSFWSA-N	380.390	-2.768	0	1	GAAF	
CO[C@H]1C(=O)N2C(C(=O)N3CCOCC3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	26509143	WNSNBHRATMKCHC-SWLSCSKDSA-N	388.398	-1.726	0	1	GAAF	
C[C@]12[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@H]1CC[C@@]2(C)O	2356532868	ZVIHKNZXHPDVTM-GNJIEUFDSA-N	390.385	-1.705	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@@H](O)[C@H](O)[C@@H]1O	39010317	PSPRWHOGKOTIMH-CTEBAQDESA-N	391.465	-2.030	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@]12O	238758273	KKGHSVKNCUMEEN-SHLPEDCXSA-N	390.341	-3.203	0	1	GAAF	
C[C@]1(O)c2cccc(O)c2C(=O)C[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356712795	OUJUSXTWROPUKU-LUYQWIIOSA-N	384.381	-1.381	0	1	GAAF	
COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](NC(=O)CSCC(=O)O)CO[C@H]32)nn1	25425750	DBRKEFJCNYCPEY-ZFWZSOMGSA-N	386.386	-1.294	0	1	GAAF	biogenic
CS(=O)(=O)[C@]1(C(=O)O)C(=O)NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N21	27523917	AKXFTVJIADUJHS-XAGWURHQSA-N	395.393	-2.120	0	1	GAAF	
O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	2356613835	ZNBBYALXAQXHJE-ZKHRPDRESA-N	398.364	-1.382	0	1	GAAF	
O=c1nc(O)ccn1[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356787365	UUYNQEHFUZEDFS-LQNFTULISA-N	376.318	-3.976	0	1	GAAF	
CCCn1cnnc1CNC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	199201766	PKLDXYUWRHEAFE-KZVDOYCCSA-N	379.377	-2.237	0	3	GAAF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)O	28765929	UQRZXFOQJCDESK-DOUOGLJNSA-N	388.421	-2.860	0	1	GAAF	
C[C@]12C3=CC(=O)O[C@H]([C@H](O)CO)[C@]34O[C@@H]4[C@H]3OC(=O)[C@@](C)([C@@H](O)[C@H]4O[C@H]41)[C@H]32	144227373	QXERJFRPZQVUJS-CRAPDYCYSA-N	380.349	-1.961	0	1	GAAF	
COc1ccc([C@H](O)[C@@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356430401	UBFSPQXFYOBOKD-HJOMYWANSA-N	390.385	-2.085	0	1	GAAF	
C[C@@H]1C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	238744588	NVCZOHBDSQMFSL-LVLPPMPYSA-N	376.358	-2.239	0	1	GAAF	
NC(=O)c1cccc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12	587219381	KWZFYPSQGKHZPH-SCZZXKLOSA-N	377.357	-1.034	0	1	GAAF	
COc1cc([C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	2356415800	XIMYPIWCALSSQZ-WUIBCQNHSA-N	376.358	-2.388	0	1	GAAF	
C[C@]12[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]1CC[C@@]2(C)O	2356532867	ZVIHKNZXHPDVTM-FYXYAKLUSA-N	390.385	-1.705	0	1	GAAF	
OCc1cc([C@@H](O)[C@@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356640395	ZZGWQMQDLKZPOA-XFAWMHGWSA-N	376.358	-3.256	0	1	GAAF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356663237	YXXUALFWUPNWDH-NIRQTVRASA-N	384.334	-4.826	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CCC[C@@H](O)CO)[C@@H](O)[C@H]1O	13650106	IFSCNAAUPVZFBR-HTNUDKSESA-N	382.421	-1.731	0	1	GAAF	
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O	219112328	JRTSFGRYHSHGEP-IHRRRGAJSA-N	387.481	-1.887	0	1	GAAF	
O=C1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)CO1	85917078	ZNBBYALXAQXHJE-URWOFZPHSA-N	398.364	-1.382	0	1	GAAF	in-man
OC[C@@H](O)[C@H](O)[C@@H](O)CN(CCc1ccccc1)C[C@H](O)[C@@H](O)[C@H](O)CO	653897484	WBPWHXIDMDFSLH-DWMDIXPDSA-N	389.445	-3.319	0	1	GAAF	
CC(=O)N[C@@H]1C[C@](O)(C(=O)N[C@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@H]1O	2356307917	DADAEORYKYWIOG-XXUISHGZSA-N	395.434	-3.857	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OP(=O)(O)O)c(=O)nc1O	2356674872	XGKAUISHHGHHCF-PJGXCUNHSA-N	382.218	-2.696	0	1	GAAF	
CC(C)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	14637062	GMURXYJSTRMISD-BADIBTFBSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
NC(=O)CCNC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	49016187	UAICTVXZVILSSA-GUSNPEKLSA-N	396.360	-3.477	0	1	GAAF	
N[C@H](CCC(=O)N[C@@H](CSCC(=O)Cl)C(=O)NCC(=O)O)C(=O)O	50875525	QUWRSBQWJGCKIV-RQJHMYQMSA-N	383.810	-1.637	0	1	GAAF	biogenic
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@H]1[C@@H]32	2356383172	CBJQHEXYAGMGOB-UISYTQRVSA-N	384.337	-1.657	0	1	GAAF	
C[C@@]12C[C@@H](O)[C@H]3C[C@]1(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@]3(CO)C(=O)O2	2356408435	FXINXOAOBQPYDH-RSKCBAKQSA-N	376.358	-3.380	0	1	GAAF	
C[C@@H]1C[C@@H]2OC(=O)[C@@]3(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)COC[C@]1(O)[C@H]23	2356547101	YJWIJCDOMFPRSQ-GXYBSNJQSA-N	376.358	-3.116	0	1	GAAF	
CCNC(=O)N(OC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28350102	VQRDQQMQBQXVKF-YWGZHDIYSA-N	382.377	-1.075	0	1	GAAF	
C[C@H](NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	2356454966	CAVKXZMMDNOZJU-QJPTWQEYSA-N	397.432	-2.367	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ncc[nH]c-3n2)O[C@H]1[C@H](O)[C@H](O)CO	587235234	IFBFCHVWXQFJCV-AVRHJQNXSA-N	383.361	-3.182	0	1	GAAF	
CC=C1C2=C(C(=O)OCC2)[C@@H](OC)O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356470641	AJENETGXVIBLQY-FAWLLAPDSA-N	388.369	-1.679	0	1	GAAF	
C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356781391	IJOPWQAWCGNMBI-SAOFPFLTSA-N	383.405	-1.646	0	1	GAAF	
C=C1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@@H]2C[C@H]1O	31156431	AFFNBNJOIDYUQN-QPGXTCEMSA-N	388.369	-2.231	0	1	GAAF	
CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	64746608	GAMUFACDOHMHSZ-OPYVMVOTSA-N	395.420	-1.848	0	1	GAAF	in-vitro
C[C@@H]1C[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356406797	HEMJJAMBCLSDOJ-BOWAMILASA-N	376.358	-2.912	0	1	GAAF	
NCCCC[C@H](NCC(=O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)CO)C(=O)O	2356516301	SRZFVMRRVYUWSA-BBHBSTQDSA-N	388.310	-3.081	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O	2356837330	LJJGQQSQPZGCMI-PAPYEOQZSA-N	376.406	-1.130	0	1	GAAF	
C[C@H](CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	15261360	JQWABENXVMJJMW-IWSPIJDZSA-N	393.418	-1.682	0	1	GAAF	endogenous,in-man
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	169320703	DEDGWGRBYGQEIJ-DNIRFERGSA-N	375.422	-1.094	0	1	GAAF	
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)(O)O)O1	2356343507	QIZONDXKUQRKHI-ZKWXMUAHSA-N	388.277	-1.519	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1	36354675	OBLKUIRKBRRJOG-NOSGZIGASA-N	398.391	-1.446	0	1	GAAF	biogenic
Cc1c(C(=O)O[C@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)nnn1Cc1ccccc1	40914383	UGVPDEIBFIRVFC-WDGOXLLCSA-N	379.369	-1.408	0	1	GAAF	
CCCCN1CN(CCCC)[C@@H](N)C2=C1NCN2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	100570579	UVHPHYXAGJUMJM-NBGIZXCLSA-N	385.509	-1.083	0	1	GAAF	
CC(C)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	257426777	GMURXYJSTRMISD-GUTUPNJYSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
O=c1[nH]c(/C=C/F)nc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	27711839	NDIKXOSKFLNBFN-SLJCVVQTSA-N	392.236	-1.212	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C)[C@@H](O)C[C@H]12	238734690	FTOKJPLQUSVDHI-MQZMEIPLSA-N	388.369	-2.087	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@@H](CO)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	85911510	OWQQMQRFNZHYAU-NYMASUJMSA-N	388.413	-1.185	0	1	GAAF	in-man
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)C[C@@H](O)[C@@H]12	257487203	MTMCJGRBRGDLOQ-ITOHCFIKSA-N	390.385	-2.151	0	1	GAAF	
O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1	587528619	CUEOCMAABLGJNM-MULDDASSSA-N	382.409	-1.304	0	1	GAAF	
COc1ccc2c(c1OC)O[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356732056	VKCKUXJIUMKEJF-BZTBRJPZSA-N	387.341	-1.823	0	1	GAAF	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1	12657776	HDCQGHNJHFUBMS-PZWLIILKSA-N	381.393	-2.935	0	1	GAAF	
CC(=O)N[C@H](C(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22059988	QNMMQEFPNFRVFP-BZKDFATFSA-N	381.407	-2.400	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	5759931	AMBQHHVBBHTQBF-YERDMUSXSA-N	390.385	-2.151	0	1	GAAF	in-vitro
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C=CCP(=O)(O)O)C(=O)O	2356402293	DDLKXVROBQHLLI-FXQIFTODSA-N	380.294	-3.003	0	1	GAAF	
COC[C@H]1O[C@@](COC)(O[C@H]2O[C@H](COC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356683833	FLOAPNLBLTYBSN-JZVVAQMKSA-N	384.378	-3.433	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](NC(=S)NC2CC2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	84714265	DYHUJAIDSXNZAY-IINAIABHSA-N	389.430	-2.432	0	1	GAAF	
Cc1cn([C@@H]2C=C[C@@H](COC(=O)C[C@](O)(CC(=O)O)C(=O)O)O2)c(O)nc1=O	261150068	ORSPRSGGTJQKER-XQJJYNOISA-N	398.324	-1.065	0	1	GAAF	
COc1ccc([C@@H](O)[C@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356641606	VQXHZMYMVDMDBY-YDLMYCGBSA-N	390.385	-2.085	0	1	GAAF	
OC[C@H]1O[C@@H](Cn2cnc3c(N[C@@H]4C[C@H]5C[C@H]4C[C@H]5O)ncnc32)[C@H](O)[C@@H]1O	299847506	LFAJUSRSNIDJDN-CSPGMUETSA-N	391.428	-1.121	0	1	GAAF	
C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)N(C)C)C(N)=O	149762661	JTVZAMBODGMZJW-GUBZILKMSA-N	386.457	-2.616	0	1	GAAF	
NC(=O)c1ccc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1	587221485	QDMDPYCREMRCBI-WPRPVWTQSA-N	377.357	-1.034	0	1	GAAF	
N=C(N)N1CCC[C@H](NC(=O)CN2CC[C@@](N)(Cc3ccccc3)C2=O)[C@@H]1O	26493850	OICBYOHUVIOGKR-URLQWDBASA-N	388.472	-1.049	0	1	GAAF	
OC[C@@H](O)CCCC[C@H](O)C[C@@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	58538575	ABLRAGJKLQYRRX-AEJWVRLDSA-N	395.493	-2.402	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](NC(=O)NCC(=O)O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	84739434	UPRQZPZRYIGVQC-MXMUJRTHSA-N	391.333	-3.675	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	96095061	VXEORMGBKTUUCM-KWBADKCTSA-N	386.405	-1.879	0	1	GAAF	in-vitro
CC(=O)N[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O	169308283	YTRZECXZWMDVSD-FTLITQJKSA-N	384.232	-1.028	0	1	GAAF	
CO[C@H](C(=O)N[C@@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@@H](O)[C@@H](O)C=CC(C)C	2356682258	PKRBZXVKAMNZBZ-OHQCYIMMSA-N	388.461	-1.606	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	26184264	MPJKBQQBYUJGPA-PJQRGMOKSA-N	381.407	-2.400	0	1	GAAF	
N[C@@H](Cc1ccc(P(=O)(O)O)cc1)C(=O)NCCOCCOCC(=O)O	58650933	KADVJQBXJRTVNZ-ZDUSSCGKSA-N	390.329	-1.407	0	1	GAAF	in-vitro
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(N)=O	221996910	JRTSFGRYHSHGEP-MJBXVCDLSA-N	387.481	-1.887	0	1	GAAF	
CC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857601547	MQSGTFKZHPNPAT-JJNLEZRASA-N	388.362	-2.550	0	1	GAAF	
CC[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480802	RQDSCOMPNVFHRV-QGNVUBRNSA-N	386.353	-1.158	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](NC(=O)Nc2cccc(F)c2)C1	2356564427	OBLKUIRKBRRJOG-CXUUEIJPSA-N	398.391	-1.446	0	1	GAAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]21	39061509	WEXQOMZVOZSANG-MUIWGTDSSA-N	390.385	-2.008	0	1	GAAF	biogenic,in-vitro
CO[C@@H]1O[C@@H](CN)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O	95564904	BEFWKCBTHMLIFG-YHOZVVGESA-N	396.393	-4.633	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	87529149	LJKKEBYAXYCTNF-ZLCOXHBUSA-N	397.333	-5.161	0	1	GAAF	in-vitro
CC(C)=CCO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590702	NYSQQJIJJJAWCE-OBFRQOQQSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
COc1ccc2c(c1OC)O[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	257565924	VKCKUXJIUMKEJF-ZIQQKXEVSA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)CC[C@@H]12	2356543980	XJOPDXRZTFGTIW-VPZSTVFRSA-N	376.358	-2.238	0	1	GAAF	
C[C@]1(O)[C@H](OS(=O)(=O)O)CN2C(=N)N[C@H](COC(=N)O)[C@H]3NC(=N)N[C@@]321	2356674116	WCRVMRJRFVAGMW-MLFMUJENSA-N	393.382	-3.151	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCCN2CCOCC2)[C@@H](O)[C@H]1O	2356854483	RPDQGTCRQKKCEZ-WVWOOGAGSA-N	381.451	-3.137	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22055756	MPJKBQQBYUJGPA-GCKVAKFUSA-N	381.407	-2.400	0	1	GAAF	
COCC(=O)N1CCN(S(C)(=O)=O)[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1	25434589	BWHRVEDRZCYCSR-GHMZBOCLSA-N	376.435	-2.500	0	1	GAAF	biogenic
CCCC[C@H](N)C(=O)N[C@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49014550	XEYNCADKPLJXCI-SKCRSMGNSA-N	399.404	-3.357	0	1	GAAF	
COc1cc2c3c(c1)O[C@@H]([C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587433324	QOMKWGMZOYGBTF-OMALMKFPSA-N	381.381	-1.609	0	1	GAAF	
CC=C1COC(=O)C[C@@H]1C(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	2356319654	UNMROXLMZHPDPY-HDWHOWOZSA-N	388.369	-1.631	0	1	GAAF	
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1NC(=O)NC(=O)C1=N2	2356562802	FCASKLHVRFDIJB-JURCDPSOSA-N	378.385	-1.564	0	1	GAAF	
CCC[C@H](O)[C@H](O)C=CC1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](O)[C@@H]1O	2356629933	VQWGPODDCMJNCY-CSZHATAXSA-N	388.457	-1.252	0	1	GAAF	
CCCCCNc1nc(=O)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	13528476	OCCMUCCPSSFDOA-PMXXHBEXSA-N	381.389	-1.307	0	1	GAAF	
CCCC[C@H](N)C(=O)N[C@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	40737413	XEYNCADKPLJXCI-UAQYVBKBSA-N	399.404	-3.357	0	1	GAAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](C(=O)N2CCOCC2)[C@@H](O)[C@@H]1O	40943593	YAYTVVTUAMFUSD-LFNDISMMSA-N	398.807	-1.001	0	1	GAAF	
CCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356403507	LOVPBJMHVBJKQS-PATCRLKISA-N	396.433	-2.154	0	1	GAAF	
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356417679	IJPILWLAYQFNOD-PXDSVCOJSA-N	382.406	-2.688	0	1	GAAF	
N=C1N[C@H]2[C@H](COC(=O)NC3CCCCC3)NC(=N)N3CCC(O)(O)[C@]23N1	145748235	DMNGGGFGCGRWLA-MMPTUQATSA-N	381.437	-1.469	0	1	GAAF	
O=C1NCCCC[C@@H]1NS(=O)(=O)[C@@H]1CC[C@@H]2NC[C@@H](C(=O)O)C(=O)[C@H]2C1	618016674	IKBNHVYPWFEFHA-FHUSYTEZSA-N	387.458	-1.015	0	1	GAAF	
CC(C)[C@H](N)C(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(N)=O)C(N)=O)C[C@@H](O)[C@@H]1O	2356849871	PMZDXYFMKBLTDM-HQPVMZNJSA-N	385.421	-3.648	0	1	GAAF	
C[C@@H](CO)CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	35983278	WSELIHNWDGFXRQ-URFSYLCQSA-N	383.405	-1.771	0	1	GAAF	in-vitro
C[C@H](NC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](NC(=O)Nc2cccc(F)c2)C1)C(N)=O	2356308859	FLQCEEJYLREMDO-VDDFGMPXSA-N	398.391	-1.448	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(CO)CC[C@@H]12	2356493500	VGLLGNISLBPZNL-WPAXHRHISA-N	388.369	-2.085	0	1	GAAF	
O=C(O)C1=CC[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356665642	AYRQUPRKTDTPEN-UWHUYLGYSA-N	388.325	-2.225	0	1	GAAF	
O=C(c1ccco1)[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	200663455	JUSNPEIMAGBZAO-JOJQAHSJSA-N	390.341	-3.232	0	1	GAAF	
O=C(O)CC(=O)OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356866993	VQFJKYYARIMFHK-FGYQQCIJSA-N	386.353	-1.223	0	1	GAAF	
CO[C@@H](C(=O)N[C@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	5962418	PKRBZXVKAMNZBZ-WWIZSIRBSA-N	388.461	-1.606	0	1	GAAF	
CCN(CC)CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49015605	GCHBQJVYMUFPSP-BUWBCJGYSA-N	379.421	-1.514	0	1	GAAF	
NCCCC[C@H](NCC(=O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO)C(=O)O	238734579	SRZFVMRRVYUWSA-AYHFEMFVSA-N	388.310	-3.081	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257498841	NYSQQJIJJJAWCE-USHDVKPJSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857598147	KSULIUAOMXPISB-RPKMEZRRSA-N	392.419	-2.030	0	1	GAAF	
COCCCNC(=O)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1	61905095	RNBGNITZKVUDSK-LYYZXLFJSA-N	395.412	-1.156	0	3	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)[C@H](N)Cc3cscn3)O2)c(=O)[nH]c1=O	61922270	DQLXRTSESZNHJB-YVECIDJPSA-N	395.441	-1.364	0	3	GAAF	
N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O	100898725	ZICZRZZPXBCXCE-CDEVMZEPSA-N	388.310	-3.081	0	1	GAAF	in-vitro
O=C1C[C@@H](N2CCOCC2)C(=O)N1CCN1C(=O)C[C@@H](N2CCOCC2)C1=O	101617389	LXTFECPXKXJWRS-ZIAGYGMSSA-N	394.428	-2.094	0	3	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	13370619	MVLVZZLLWUAMRM-BPJFHGCZSA-N	394.373	-3.239	0	1	GAAF	in-man
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	34096977	KFEUJDWYNGMDBV-JVWNEXKKSA-N	383.350	-5.253	0	1	GAAF	
N[C@H]1C[C@@H](N)CN(c2nc(N3CCNCC3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1	40620056	GFZGLYLMBKQFLV-KPWCQOOUSA-N	391.528	-2.989	0	1	GAAF	
N=C1N=C(O)[C@H]2[C@@H](N=C(c3ccccc3)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	49020848	HMOTWWAZXCIZJQ-CXLJRJHLSA-N	389.368	-2.054	0	1	GAAF	
C[C@@H](O)[C@H]1OC(=O)C=C2[C@@]3(C)[C@@H](O)[C@H](O)[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34	144204457	XPNMRKYBBVWJQO-JKMAYAQTSA-N	382.365	-1.979	0	1	GAAF	
C[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@H](C)[C@H](O)[C@@H](O)CO	253695049	MCPBBYGGNXSTDA-JXMGNPHCSA-N	394.425	-3.403	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(N)ccnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235512	PASLXPZVZKMEOH-QXHUBSRTSA-N	397.388	-2.946	0	1	GAAF	
CC(=O)O[C@]1(C)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@@H]3O)[C@H]21	2356513191	VLUFXANAEVBCNO-RZCUDXRQSA-N	390.385	-1.864	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@H]12	2356523288	MAHXAEHBKGBEBY-RPPOHRNOSA-N	390.385	-2.149	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@H](O)[C@@H](O)[C@@H]1O	253634164	PSPRWHOGKOTIMH-HTLZMPDVSA-N	391.465	-2.030	0	1	GAAF	
C[C@H](O)C[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	255215298	HHHWKTJWCDPMMV-KMKAVLQWSA-N	398.405	-3.574	0	1	GAAF	
CCCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356414539	YVFRKAACLWNICN-DHWWCAJRSA-N	394.417	-2.378	0	1	GAAF	
C[C@@H](CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	15261358	JQWABENXVMJJMW-DJLDLDEBSA-N	393.418	-1.682	0	1	GAAF	endogenous,in-man
O=c1[nH]c(=O)c2[nH]c(=O)n([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2[nH]1	14687112	YWNXQSHHYSTFPH-UZJDFGQCSA-N	380.206	-3.565	0	1	GAAF	
COCC(=O)N1CCN(S(C)(=O)=O)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1	25434591	BWHRVEDRZCYCSR-MNOVXSKESA-N	376.435	-2.500	0	1	GAAF	biogenic
C[C@H](O)[C@H](Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O)C(=O)O	40414018	UHTZPSFYHAYYTL-BQBZGAKWSA-N	390.293	-1.194	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@H](N)CC[C@@H](N)C(=O)O)[C@H](O)[C@H]1O	53683377	LMXOHSDXUQEUSF-CMDGEXLLSA-N	381.393	-2.063	0	1	GAAF	in-vivo
CCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238786591	ORHSFZRDKVQIOW-JMMLEQLKSA-N	382.406	-2.542	0	1	GAAF	
COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	257555999	UOASSFRPBORTCT-RBBOIFPTSA-N	387.341	-1.875	0	1	GAAF	endogenous,in-man
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@](CO)([C@H](O)CO)O1	2356285836	RYNMENUEBZLOQZ-RJMSGVPFSA-N	382.406	-3.155	0	1	GAAF	
COCC(=O)N1CCN(C(=O)NC(C)C)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1	25429563	CBUGAHDIDZSNEM-OLZOCXBDSA-N	383.449	-1.342	0	1	GAAF	biogenic
C[C@H](O)[C@@H](Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O)C(=O)O	40414024	UHTZPSFYHAYYTL-NKWVEPMBSA-N	390.293	-1.194	0	1	GAAF	
O=c1ccn(CCO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)c(=O)[nH]1	45287061	GLJLLLLDJHKXDS-UHFFFAOYSA-N	396.078	-1.120	0	1	GAAF	
NC(=O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CN1	96888387	YCTQPGZPXGWTNT-RILBKXJMSA-N	395.445	-2.023	0	1	GAAF	
COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c2oc(=O)ccc2c1O	2356711004	CZSKYBTXDJQXNC-ZZJXPXNVSA-N	386.309	-1.609	0	1	GAAF	
COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)c2cnccn2)[C@@H](O)[C@@H](O)C1)C(C)C	25186973	JRFPTLYREJGVTR-SPWCGHHHSA-N	392.412	-1.059	0	1	GAAF	biogenic
N=C(N)N1CCC[C@H](NC(=O)CN2CC[C@@](N)(Cc3ccccc3)C2=O)[C@H]1O	26493853	OICBYOHUVIOGKR-ZSZQSSIHSA-N	388.472	-1.049	0	1	GAAF	
CO[C@@H]1O[C@@H](CNC(=O)[C@@H](NC(C)=O)C(C)(C)SN=O)[C@@H](O)[C@@H](O)[C@@H]1O	26575685	FVEUNAGIJBHIRS-PDXZJBCCSA-N	395.434	-1.746	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CS[C@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O	49112955	MEKRNVYIIASAEQ-FRJKXVTGSA-N	396.429	-1.424	0	1	GAAF	
CCOc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	169322467	LETBOINLMAWGMG-IOSLPCCCSA-N	391.277	-1.464	0	1	GAAF	
Cc1cn([C@@H]2C=C[C@H](CNC(=O)C[C@](O)(CC(=O)O)C(=O)O)O2)c(O)nc1=O	261146332	NZJOJNOTAJWYIR-RBIVETJNSA-N	397.340	-1.492	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356421571	NYSQQJIJJJAWCE-VAFGAORESA-N	380.390	-2.768	0	1	GAAF	
O=C1C[C@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	2356613834	ZNBBYALXAQXHJE-UBXVHVAWSA-N	398.364	-1.382	0	1	GAAF	
COc1ccc([C@@H](O)[C@@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356641605	VQXHZMYMVDMDBY-HQGJOLIPSA-N	390.385	-2.085	0	1	GAAF	
O=C(O)c1cccc(NC(=O)C(F)(F)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	49111301	VMUBBLHQHFZMLO-LDMBFOFVSA-N	377.296	-1.199	0	1	GAAF	
O=C1c2ccccc2C(=O)N1Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1	49112799	RRVOPZIMJCSIBZ-XBRDJLCQSA-N	390.352	-1.953	0	1	GAAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)CC2=O	587491988	XZIABMFDFJICKP-NYXISSTPSA-N	386.397	-1.525	0	1	GAAF	
O=C(Oc1c(CO)[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1OCCCO	2356293154	KXKCWIBLZQCFGA-YFHUEUNASA-N	397.380	-1.226	0	1	GAAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@H](O)[C@H]2O1)N1CCOCC1	2356294239	NWMVUOGNPJWYIH-QZLJAVCYSA-N	399.444	-1.437	0	1	GAAF	
C[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@H](C)[C@@H](O)[C@@H](O)CO	29563513	MCPBBYGGNXSTDA-RCVVEXACSA-N	394.425	-3.403	0	1	GAAF	
NCCCNCCCCN(CCCN)CCCC[C@@]12B3B4B5B6B3B6[C@@H]1B5B1B4B12	197968557	DYWPPKQCLLKJCQ-CVEARBPZSA-N	390.596	-2.223	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	257507768	OWQQMQRFNZHYAU-LTCQIXDTSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	586890220	NRCONNFICYITQB-UONOGXRCSA-N	378.385	-1.208	0	1	GAAF	
CC(C)C[C@@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	27421833	DEDGWGRBYGQEIJ-RSLMWUCJSA-N	375.422	-1.094	0	1	GAAF	
CS(=O)(=O)NCCS(=O)(=O)N[C@H]1CC[C@H]([C@H](N)C(=O)N2CCCC2)C1	27979832	VVBQVWPKSMHESE-AVGNSLFASA-N	396.535	-1.427	0	1	GAAF	
COc1ccc([C@H](O)[C@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356641603	VQXHZMYMVDMDBY-DPNXGZFNSA-N	390.385	-2.085	0	1	GAAF	
C[C@H](NCCN[C@H](CCCCNC(=O)C[C@@H](O)C(=O)O)C(=O)O)C(=O)O	23352890	WLQOWIYGAYASCA-HBNTYKKESA-N	377.394	-1.786	0	1	GAAF	biogenic
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)C[C@@](C)(O)CC(=O)O	29389729	CJLQAUADPQDKOL-GDBMZVCRSA-N	375.422	-1.642	0	1	GAAF	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CNC(=O)C[C@]3(C)C[C@H](O)CN3)O2)c(=O)[nH]c1=O	40506559	QQJZDXXMFYEMRX-AVODFIEYSA-N	382.417	-1.887	0	1	GAAF	
O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@H]1CCCNC1	212921506	YCZPXRQPDCXTIO-AEJSXWLSSA-N	391.406	-1.864	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)O	2356709016	LMVOVCYVZBBWQB-TUAOUCFPSA-N	389.453	-1.899	0	1	GAAF	
CO[C@@H]1O[C@H](CNC(=O)[C@H](NC(C)=O)C(C)(C)SN=O)[C@H](O)[C@H](O)[C@@H]1O	40457069	FVEUNAGIJBHIRS-HMTOXFRRSA-N	395.434	-1.746	0	1	GAAF	
COCC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	25429564	CBUGAHDIDZSNEM-QWHCGFSZSA-N	383.449	-1.342	0	1	GAAF	biogenic
CCNC(=O)N(OC)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28350109	VQRDQQMQBQXVKF-RLCDCCMLSA-N	382.377	-1.075	0	1	GAAF	
COc1cc2occc(=O)c2c(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356536093	PEHDGWWVUBYALF-FWGRZNJNSA-N	384.337	-1.011	0	1	GAAF	
C[C@H](O)[C@@H]1N=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)OC1=O	2356714919	NIMLOKNRDJCYPO-SDZKHPBCSA-N	394.344	-2.488	0	1	GAAF	
CCOC(=O)Cn1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106807	CULVROYYVCYLRO-LIUNCGPYSA-N	385.333	-3.357	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCS[C@H]1C(N)=O	40440468	OSHUDCVLWZPWEU-PRXAMGSTSA-N	399.517	-1.228	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C(=O)O)=CC[C@H]12	40973915	AYRQUPRKTDTPEN-SQQPMCIGSA-N	388.325	-2.225	0	1	GAAF	biogenic,in-vitro
Cn1ncc2c(NCCO)nc(NCCS(=O)(=O)N3CCOCC3)nc21	1772579771	IDHQLSNZFASRKQ-UHFFFAOYSA-N	385.450	-1.159	0	1	GAAF	
COc1cc(C(=O)N[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	26988431	ZQSHPWNKSZDOEK-MMRBFQBLSA-N	387.341	-1.666	0	1	GAAF	
NCCCCN(CCCN)CCCC[C@@]12B3B4B5B6B3B6[C@]1(CCN)B5B1B4B12	197968469	NFRSAESPPQWUTD-HUUCEWRRSA-N	376.569	-2.483	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1	257730092	YXPDWQIPHUQHKB-FUAJKEFHSA-N	382.321	-1.022	0	1	GAAF	endogenous,in-man
CCOC(=O)N1CCN(C[C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2CC(C)=O)CC1	618015662	IXIBKKIGRXIVLU-MGPQQGTHSA-N	396.448	-1.543	0	1	GAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@H](O)[C@@H]2O1	2356290239	MNEDMUMOCMFSGZ-PLPKTUSISA-N	387.433	-1.533	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356736949	DHNNEMKGTXETQO-IMQBETSWSA-N	384.337	-1.011	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	3869383	ZJUKTBDSGOFHSH-XWMKAQRVSA-N	384.418	-1.437	0	1	GAAF	
CCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)CCCNC(=N)N	28890554	DFCAPEGNNCDDRO-NWDGAFQWSA-N	398.464	-1.274	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)C[C@H](O)[C@@H]12	257487204	MTMCJGRBRGDLOQ-UBGSXNCLSA-N	390.385	-2.151	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO	257588237	VYRAJOITMBSQSE-ITUNAGDASA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
CO[C@@H]1[C@H]2C[C@H]3OC[C@](O)([C@H]1O)[C@@H]2[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O3	2356636657	PQSWEAAJVJWACO-RMRVYWSJSA-N	394.373	-3.741	0	1	GAAF	
COc1cc(C=CC(=O)O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356660744	SBIUNFOWTQDSHW-SOKJMZBUSA-N	386.353	-1.020	0	1	GAAF	
O=c1ccn([C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	27564540	FPFICLNIIWPFTA-JXHPLLHESA-N	376.318	-4.389	0	1	GAAF	
O=C(O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO	204384565	HPWWQPXTUDMRBI-DOMHWUIESA-N	390.341	-3.347	0	1	GAAF	
COc1cc([C@H](O)[C@H](CO)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257554723	UKYKCLFPJXHNON-UEHHLCAESA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CN1C=C(C(N)=O)[C@@H]2C[C@@H](O)[C@@](NC(=O)CS(N)(=O)=O)(C(=O)O)[C@@H]2C1	14417423	VZRFZUPFQKSXPV-FCCZHNFCSA-N	376.391	-3.474	0	1	GAAF	
C[C@H](N[P@@](=O)(O)OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)C(=O)O	49020795	UUEQDEICBVKJIL-LUTUWXHWSA-N	394.277	-2.376	0	1	GAAF	
CCCCCCO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	85866244	LOVPBJMHVBJKQS-OSFGISSWSA-N	396.433	-2.154	0	1	GAAF	in-man
Nc1ncnc2c1c(I)nn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	195514774	BZFGDXJGWSIYQP-ONNJGQHVSA-N	393.141	-1.375	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O	2356342170	LJORHONFMDUUHP-SCZSWNFVSA-N	397.333	-5.161	0	1	GAAF	
C/C(=C/CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO	59206633	VYRAJOITMBSQSE-SBQJELAYSA-N	381.389	-1.851	0	1	GAAF	in-vitro
COc1cc(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)ccc1O	96014413	JZRAOXRUPYISEN-GLJYKRHASA-N	386.309	-1.422	0	1	GAAF	
O=C1CC[C@H](Cc2ccc(O)c(O[C@H]3[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3O)c2)O1	261515488	RALBOGKBFZBDKY-WHMVHAQOSA-N	398.364	-1.454	0	1	GAAF	in-man
NC(=O)c1cccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c12	587222279	SHVPXJDETQDYMB-WCBMZHEXSA-N	377.357	-1.034	0	1	GAAF	
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@H]2[C@@H]1O	2356289020	OHUIPXWGGGSARE-CNRIWFPOSA-N	376.475	-1.083	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](O)C[C@@H](O)[C@@H]12	2356411466	PVPIPGMAEAJMTH-ZXBQAJGGSA-N	378.330	-3.514	0	1	GAAF	
COCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O	2356765050	KKCYLYIWNQWYCA-QUEVPRLRSA-N	387.433	-1.533	0	1	GAAF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@](=O)C[S@](C)=O	5410768	ZIMCIWWBWLSQCN-VKTUOGNUSA-N	377.444	-2.053	0	1	GAAF	in-vitro
CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@@](CO)([C@H](O)CO)O1	85877422	RYNMENUEBZLOQZ-IBSXGKMBSA-N	382.406	-3.155	0	1	GAAF	in-man
CC(C)=CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257487944	MVLVZZLLWUAMRM-ORWDSDLGSA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](S(=O)(=O)CC(N)=O)[C@@H]1OC(C)=O	40933324	QLRUWKFNMLTQJN-MGAJPHDKSA-N	381.359	-1.962	0	1	GAAF	
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@](CO)([C@@H](O)CO)O1	2356285837	RYNMENUEBZLOQZ-TYFHCIJDSA-N	382.406	-3.155	0	1	GAAF	
O=P(O)(O)OC[C@@H]1O[C@H](n2c(O)nc3c(O)nc(O)nc32)[C@@H](O)[C@@H]1O	2356419642	YWNXQSHHYSTFPH-MITLYWJASA-N	380.206	-2.328	0	1	GAAF	
Cn1c(N)nc(=O)c2c1N([C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)CN2Cc1ccccc1	254169297	WWJNIOCQZOFJCZ-LRCAOYNASA-N	389.412	-1.414	0	1	GAAF	
CCOC(=O)[C@@H](N)CCCNC(=N)NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857558254	PGUWLGDGSPIEHX-BESPPFRDSA-N	380.398	-3.498	0	1	GAAF	
O=P(O)(O)OC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO	2356826768	HJZBAIMJDQCPCL-HEIPLZDDSA-N	394.266	-5.005	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	3869381	ZJUKTBDSGOFHSH-UQKNHXAOSA-N	384.418	-1.437	0	1	GAAF	
Nc1nc2c(sc(=O)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4781334	SIWRVKUZUMPAFA-FCLHUMLKSA-N	396.274	-2.543	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC[C@H]2CO	95909341	XJOPDXRZTFGTIW-YDYVGBNJSA-N	376.358	-2.238	0	1	GAAF	biogenic,in-vitro
O=C(NO[C@H]1CCNC1)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O	220912519	WUEJBXMTVDXOKQ-GUBZILKMSA-N	376.391	-1.211	0	1	GAAF	
COc1cc([C@H](O)[C@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356683107	HRBNSHFVPHXBNS-MISCVAADSA-N	376.358	-2.740	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	3869382	ZJUKTBDSGOFHSH-RJCBHHLBSA-N	384.418	-1.437	0	1	GAAF	
Nc1ncnc2c([C@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)n[nH]c12	34173279	IRJBTFARPMCXJX-HKOXAQAZSA-N	384.418	-1.368	0	1	GAAF	in-vitro
NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O	39833444	XVWDJUROVRQKAE-KKUMJFAQSA-N	380.445	-1.268	0	1	GAAF	biogenic
COc1cc([C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)CO)ccc1O	85612771	XIMYPIWCALSSQZ-OECULKFTSA-N	376.358	-2.388	0	1	GAAF	in-man
CS[C@H]1N=C(N)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	98043960	VLFVFMNOAJKLEN-HRNNJVHXSA-N	395.334	-1.287	0	1	GAAF	in-man
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356514265	BNFFXQFOYCHESC-OPOKVYTHSA-N	394.417	-2.376	0	1	GAAF	
Nc1ncnc2c1c(I)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	27085404	BZFGDXJGWSIYQP-ZDXXOVOKSA-N	393.141	-1.375	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H]3O[P@](=O)(O)O[C@H]32)c(=O)n1	31538595	IZJNKZMLZILGRK-XVFCMESISA-N	385.162	-1.283	0	1	GAAF	in-vitro
O=C(O)[C@@]1(OP(=O)(O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)COP(=O)(O)O)O1	29347780	BNYGJJDTTAUJHL-FPJCOBNTSA-N	398.150	-3.143	0	1	GAAF	
CCNC(=O)N[C@@H]1[C@@H](C(=O)NC)O[C@@H](n2cnc3c(NC)ncnc32)[C@@H]1O	40764031	XYDCRUKOYCJJEW-GQYFUAMRSA-N	378.393	-1.440	0	1	GAAF	
O=c1[nH]c(C(O)O)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	49089207	LHKRJRIUNHSFGG-XVQCDECCSA-N	394.233	-3.169	0	1	GAAF	
COc1cc([C@@H](O)[C@@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	95911802	UKYKCLFPJXHNON-QORBILMTSA-N	376.358	-2.388	0	1	GAAF	biogenic,in-vitro
O=P(O)(O)O[C@@H]1C[C@@H]2O[P@](=O)(O)O[C@@H]2[C@H](O)[C@H]1OP(=O)(O)O	299805757	BDMRYKYGWIFUBL-RDQKPOQOSA-N	386.079	-1.409	0	1	GAAF	
CC1=CC(=O)O[C@@H]1[C@]1(C)C[C@@H]2OC(=O)[C@H](O)[C@]3(O)[C@H](C)[C@@H](O)[C@@]4(O)OC[C@@]23[C@H]41	2356380966	WVSIBFDYALDOEO-PRHASUOUSA-N	396.392	-1.383	0	1	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356477932	MVLVZZLLWUAMRM-DUJMSPGTSA-N	394.373	-3.239	0	1	GAAF	
COc1cc(C[C@H](O)CO)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356580242	QWTMISVEGNNCPH-AZQFOKQKSA-N	390.385	-2.222	0	1	GAAF	
CC[C@H](C)C=C[C@H](O)[C@H](O)[C@H](O)[C@H](OC)C(=O)N[C@@H]1CC[C@H](O)CNC1=O	2356720568	CWQPRLKLKXPGRJ-SNEOULSLSA-N	388.461	-1.558	0	1	GAAF	
CO[C@@H]1O[C@]2(C)CC(=O)[C@H]3C[C@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]31CO	2356778838	FICAFDZLGACQCA-SHXNXLDBSA-N	390.385	-2.726	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCCN2CCOCC2)[C@H](O)[C@H]1O	2356854484	RPDQGTCRQKKCEZ-XWUBHJNHSA-N	381.451	-3.137	0	1	GAAF	
CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	4095802	QBQSGZSHVKFNMZ-SASNSOKNSA-N	384.334	-4.826	0	1	GAAF	in-vitro
CNC(=O)NCCNC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49089622	MKRLJXKOZSEFPR-QRIDJOKKSA-N	381.349	-3.216	0	1	GAAF	
COc1cc(Cl)c2c(c1)O[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356647367	KBVVPFFIPFKXPL-DYLLXJIWSA-N	391.760	-1.178	0	1	GAAF	
CN1CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	53684390	ZMWJGXGSWZFZPJ-FCIPNVEPSA-N	379.266	-2.878	0	1	GAAF	in-vivo
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	72107111	LGIVPNCELBIIMS-KQYNXXCUSA-N	377.250	-1.854	0	1	GAAF	
O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O	96167345	QKLWYFLDTCIMJQ-TWBCTODHSA-N	382.333	-1.145	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O)[C@@H]2NC(C)=O)O[C@@H](C)[C@@H](O)[C@H]1O	219969663	WMCDRIITJPDUNU-MXVHYJEASA-N	392.405	-3.054	0	1	GAAF	in-vitro
O=C(O)C1=CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=C[C@H](O)[C@@H]12	238739529	BZPMXJKRKXDRID-UOIKKKDVSA-N	388.369	-2.888	0	1	GAAF	
CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	39797109	VIWUBXKCYJGNCL-SRVKXCTJSA-N	382.421	-1.745	0	1	GAAF	in-vitro
NCCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O	58639083	BYBLQLKEQYUZOM-QCNRFFRDSA-N	381.278	-2.362	0	1	GAAF	in-vitro
CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	64622590	YEYDPVTWAXBSRT-YRMXFSIDSA-N	388.266	-3.524	0	1	GAAF	in-vitro
O=COC[C@H](CO[P@@](=O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC=O	100769858	GUBXYMKIJFOYOA-RXXQQMIISA-N	390.234	-3.979	0	1	GAAF	endogenous,in-man
CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12	3920428	QDDPMLXGLZRFTH-SMDDNHRTSA-N	390.370	-2.042	0	1	GAAF	
N=c1[nH]c2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587218353	IPGSBFJWDAUYDP-UHNVWZDZSA-N	385.768	-1.326	0	1	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356477935	MVLVZZLLWUAMRM-NUDWGLRLSA-N	394.373	-3.239	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc21	15043854	VNIXZLMYLWKZLU-ZJFZZVSUSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
NC(=O)CNC(=O)C1=C[C@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@@H](O)C1	25181323	WCYHHXBCXIOQPM-HOTUBEGUSA-N	375.428	-1.952	0	1	GAAF	biogenic
Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c1=S	169319135	NWSNSYMTROCYAB-FJGDRVTGSA-N	393.318	-1.190	0	1	GAAF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(O)nc(S)nc2[nH]1)C(=O)O	587223321	KLTBJCFIUGMJCL-WHFBIAKZSA-N	384.374	-1.349	0	1	GAAF	
C[C@H](NC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1)C(N)=O	2356308856	FLQCEEJYLREMDO-DYUNXWRASA-N	398.391	-1.448	0	1	GAAF	
C[C@@]12C[C@H](O)[C@H]3C[C@]1(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@]3(CO)C(=O)O2	2356408432	FXINXOAOBQPYDH-CUKKJSNYSA-N	376.358	-3.380	0	1	GAAF	
CCc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCC(N)=O)[C@@H](O)[C@H]1O	40873723	NTBDLQCRYPUFDC-KWDXPJCYSA-N	379.421	-1.603	0	1	GAAF	
O=C(O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12	59586384	ZVXWFPTVHBWJOU-XYLSHEKJSA-N	390.341	-3.347	0	1	GAAF	biogenic,in-vitro
O=C(O)[C@H]1[C@H]2[C@@H]([C@@H]3C(=O)N(CO)C(=O)[C@@H]32)[C@@H](C(=O)O)[C@H]2C(=O)N(CO)C(=O)[C@@H]12	253710435	WHNRUIRCQKHADD-JXBYOUMMSA-N	396.308	-3.250	0	1	GAAF	
CCC[C@H](O)[C@H](O)C=CC1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](O)[C@@H]1O	2356629936	VQWGPODDCMJNCY-RZDRJOIRSA-N	388.457	-1.252	0	1	GAAF	
N[C@@H](CCCCN[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H](O)C1=O)C(=O)O	3869927	BZFCRRVQZCIOBA-UBVHSMIISA-N	386.294	-2.717	0	1	GAAF	in-vitro,metabolite
Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	45300678	NDIJERZOIGKCQX-FRJWGUMJSA-N	399.429	-1.125	0	1	GAAF	
COc1cc([C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)CO)ccc1O	85612763	XIMYPIWCALSSQZ-HAAZRRINSA-N	376.358	-2.388	0	1	GAAF	in-man
CC[C@H](O)CO[C@H]1O[C@H](COC(=O)[C@@](O)(CC)[C@@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O	2356515455	PPDSPQGVZKJYIN-GNARWUANSA-N	382.406	-2.353	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	39815150	GFYOIYJJMSHLSN-YWVKMMECSA-N	388.425	-2.238	0	1	GAAF	biogenic
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O	45339344	QGQQXGBHXQHFAZ-XKNYDFJKSA-N	386.457	-3.424	0	1	GAAF	
NC(=O)NC[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)C[C@@H](O)[C@@H](N)CO)C(N)=O	49071544	FYIPKJHNWFVEIR-LHFJCWDVSA-N	396.401	-6.895	0	1	GAAF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CNC(=O)C[C@]3(C)C[C@H](O)CN3)O2)c(=O)[nH]c1=O	40506554	QQJZDXXMFYEMRX-RIQGKHGASA-N	382.417	-1.887	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257441915	IBDIFTBEAJHIPD-YDPXYEAQSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
C[C@H](O)C(=O)OC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@@H](O)[C@H]1NC(=O)CO	2356474987	LIVSZKTWYDYFFE-ZFVKBRFXSA-N	379.318	-4.163	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](CNC(=O)c3cn4ccsc4n3)[C@@H](O)[C@H]2O)c(=O)n1	103244637	CNDLQBMTBSBAHK-UORFTKCHSA-N	392.397	-1.416	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(N)ncc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235469	NSVQRRVYDJMGEN-YORZOEANSA-N	397.388	-2.946	0	1	GAAF	
C[C@H](O)[C@H](NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](CCCCN)C(=O)O	2356488731	YKBSXQFZWFXFIB-LOWDOPEQSA-N	375.470	-1.993	0	1	GAAF	
COc1cc([C@H](O)[C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	31155167	JUYHDXTVLYGGTJ-WUIBCQNHSA-N	376.358	-2.388	0	1	GAAF	
CC[C@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1	33902780	DZSDDKNXMARQMJ-BRYAKSQBSA-N	392.518	-1.247	0	1	GAAF	in-vitro
O=C(O)CC[C@H](NC(=O)C(F)(F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O	49055274	JFSFGSLQUPPTQC-FQXPNUMPSA-N	387.288	-3.102	0	1	GAAF	
CC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H](CN)[C@H](O)[C@H](O)CO)OC(C)=O	169627026	YMLNIXQPYOQSCQ-DDHJBXDOSA-N	389.294	-2.344	0	1	GAAF	
CC(=O)Oc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	206086629	LMWBPEONLFPMMS-QJCIVXICSA-N	384.337	-1.112	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(C(=O)O)=CC[C@@H]12	2356665640	AYRQUPRKTDTPEN-PGTNEGOYSA-N	388.325	-2.225	0	1	GAAF	
CC[C@H](C)C=C[C@H](O)[C@H](O)[C@H](O)[C@H](OC)C(=O)N[C@@H]1CC[C@@H](O)CNC1=O	2356720566	CWQPRLKLKXPGRJ-CYINXLQVSA-N	388.461	-1.558	0	1	GAAF	
C[C@@H]1C[C@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356768975	YQLBRAQABHCUCV-JUSZMGJMSA-N	376.358	-2.239	0	1	GAAF	
COC(=O)CSCC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCCC2)[C@H](O)[C@H]1O	2356825536	HEACUKUFAVWDSB-OVTCNUJSSA-N	390.458	-1.490	0	1	GAAF	
CO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	58633385	CTLHMSXPFVHJEK-KQYNXXCUSA-N	377.250	-1.916	0	1	GAAF	in-vitro
CCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]([C@H](O)CN)[C@H](N)[C@H](O)CO	2356456213	VHNGEMFBXNSVGJ-ANDCQNMDSA-N	397.425	-5.295	0	1	GAAF	
COC[C@H]1O[C@@](COC)(O[C@H]2O[C@H](COC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	2356683835	FLOAPNLBLTYBSN-UYSWQTGGSA-N	384.378	-3.433	0	1	GAAF	
C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356781390	IJOPWQAWCGNMBI-REVUJQRISA-N	383.405	-1.646	0	1	GAAF	
Nc1nc(NCCN2CCOCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13823917	NKDCQBXPKCLFPH-SDBHATRESA-N	395.420	-2.236	0	1	GAAF	
COCC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1C(=O)N[C@H]1CCCNC1=O	2356304411	FUWZQDFHELZDFM-WDEREUQCSA-N	376.435	-2.500	0	1	GAAF	
CC(=O)O[C@]1(C)CC[C@]2(O)C=CO[C@@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	2356583827	IZBSPNKFNIQBCC-ISXZOWDPSA-N	390.385	-1.864	0	1	GAAF	
NCC(=O)N1CCN(C(=O)C2CCCCC2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	25430399	BYEMMQLXZLOMLQ-GJZGRUSLSA-N	393.488	-1.040	0	1	GAAF	biogenic
CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O	95565417	PKPZITUQXLANSE-YHOZVVGESA-N	397.377	-4.599	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356508314	FKBZCZVTNRETPJ-PJFIGKFSSA-N	384.337	-2.347	0	1	GAAF	
CC(C)C[C@H](NC(=O)C1=C[C@H](NC(=O)C2CCNCC2)[C@@H](O)[C@H](O)C1)C(N)=O	2356833924	JYOWWBBUAHBIJX-CAOSSQGBSA-N	396.488	-1.461	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	34339533	TVLSMEPJGATPGK-CGKOVJDHSA-N	382.366	-5.287	0	1	GAAF	in-vitro
C[C@H]1C[C@@H]2OC(=O)[C@@]3(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)COC[C@]1(O)[C@H]23	2356547100	YJWIJCDOMFPRSQ-FPYOIHLHSA-N	376.358	-3.116	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]21	13383894	WAXHVHOTAZULHY-ULOSGRRUSA-N	392.357	-3.124	0	1	GAAF	in-man
COc1cc([C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	15113008	XIMYPIWCALSSQZ-SLYRVBAPSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	95635547	TVLSMEPJGATPGK-SGZQVOMCSA-N	382.366	-5.287	0	1	GAAF	in-vitro
CC(=O)OC[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)=O	2356646599	IESIZHQYUZSJOM-ZLCQRPCESA-N	380.346	-2.132	0	1	GAAF	
COc1ccc(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	14443830	LILHPDXFNPJEJC-ZSLBOAEBSA-N	380.371	-1.161	0	1	GAAF	endogenous,in-man
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC(=O)O[C@@]1(C)CCC(=O)O	2356542006	KMOSPRQCWLIEEG-QTZNTKQUSA-N	392.401	-1.232	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C)[C@H](O)C[C@@H]12	2356559316	FTOKJPLQUSVDHI-XPHOSQTNSA-N	388.369	-2.087	0	1	GAAF	
CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12	14858003	NTXYRYAVOMIMPH-UQJVHTLTSA-N	388.369	-2.231	0	1	GAAF	
C[C@H](O)[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356537970	MYQCQYWRQBLOTC-IPRACGLPSA-N	376.358	-2.397	0	1	GAAF	
O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(O)nc(Cl)nc32)[C@H](O)[C@@H]1O	40718993	PDEHTPJGNSQPMN-HAVMAKPUSA-N	382.653	-1.086	0	1	GAAF	
NC[C@H]1O[C@H](n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O	49110094	BOMYTWZKRUOTPD-VITAEQTISA-N	392.157	-1.409	0	1	GAAF	
COCCN1C(=O)NC(=O)[C@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)[C@@H]1N	214905154	MDYHRPOMPBGFJC-VXGBXAGGSA-N	384.414	-1.101	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(=O)[C@@H]2C	238738109	LPOVXLVQNSEZGE-MGWLGSJJSA-N	388.369	-1.943	0	1	GAAF	
O=c1[nH]c(NO)nc2c1ncn2[C@H]1O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]1O	95636273	JNJNHQUHVMJMCM-BDXYJKHTSA-N	381.238	-3.057	0	1	GAAF	in-vitro
Cc1cn([C@H]2C[C@@H](O)[C@@H](CNC(=O)C[C@@]3(C)C[C@@H](O)CN3)O2)c(=O)[nH]c1=O	28226908	QQJZDXXMFYEMRX-JZLXNPJKSA-N	382.417	-1.887	0	1	GAAF	
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCNC[C@@H](O)C[C@@H](O)CC(=O)O	29391330	WYAUEMSHEPIZPK-TYNCELHUSA-N	377.438	-2.198	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O	64634069	FMNCPUGORYYCEM-AXTSPUMRSA-N	390.393	-2.165	0	1	GAAF	in-vitro
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O	149730226	CKROJUIYKBYBDV-DRZSPHRISA-N	399.496	-1.725	0	1	GAAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C	149736801	PMPDLRCLLCLMQA-DLOVCJGASA-N	385.469	-2.115	0	1	GAAF	
COc1cc2occc(=O)c2c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1OC	238784164	YACCTFMJFWLUHJ-ZOKUMXRBSA-N	384.337	-1.011	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)NC(=N)N3C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@]23N1	2356811557	BFDNPPUGEPOHCK-LHWDYIOQSA-N	379.355	-3.541	0	1	GAAF	
CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	13648965	RZIZMAYFOFSXGD-GUBZILKMSA-N	375.378	-1.247	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)N[C@H](C(=O)O)C(C)C)O[C@H]1[C@H](O)[C@H](O)CO	95595716	NRKXVOMHYWSWAC-XMLKLZHTSA-N	389.405	-2.959	0	1	GAAF	
Cn1c(=O)c2c(ncn2Cc2cn(C[C@H](O)P(=O)(O)O)nn2)n(C)c1=O	103278357	KYYQUXWKXRSUFF-MRVPVSSYSA-N	385.277	-2.430	0	1	GAAF	
CCOC(=O)N1CCN(C[C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2CC(C)=O)CC1	618015661	IXIBKKIGRXIVLU-MCIONIFRSA-N	396.448	-1.543	0	1	GAAF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CNC(=O)C[C@@]3(C)C[C@@H](O)CN3)O2)c(=O)[nH]c1=O	28226904	QQJZDXXMFYEMRX-HEQRVRFSSA-N	382.417	-1.887	0	1	GAAF	
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O	38796688	PKPZITUQXLANSE-HVMNAQQISA-N	397.377	-4.599	0	1	GAAF	
O=c1[nH]c(C(F)F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	49019140	QYWOGQNTLIDKML-HVGZNXGKSA-N	398.215	-1.214	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	257405025	DHNNEMKGTXETQO-RLDUGPAZSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(C)nccc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235498	OLDMIQVBQJENTF-BPOSEPGKSA-N	396.400	-2.220	0	1	GAAF	
CCOC(=O)N1CCN(C[C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)=O)CC1	618015663	IXIBKKIGRXIVLU-RDBSUJKOSA-N	396.448	-1.543	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=CCP(=O)(O)O)C(=O)O	2356622222	BMFVTRZNBFRUMH-RNJXMRFFSA-N	381.278	-2.404	0	1	GAAF	
C[C@@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356677693	VLCHQFXSBHIBRV-ZXXMSFJYSA-N	376.358	-2.095	0	1	GAAF	
NC(=O)C[C@H](NC(=O)C1=C[C@H](NC(=O)[C@@H]2CCCN2)[C@@H](O)[C@H](O)C1)C(N)=O	2356828719	IKHLGVBSDNCERW-HKLXJQGRSA-N	383.405	-3.879	0	1	GAAF	
NCC(=O)N1CCN(C(=O)c2cnccn2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	5433799	HLDOODLOXPCJGY-AAEUAGOBSA-N	389.416	-2.517	0	1	GAAF	biogenic
CCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438580	LOVPBJMHVBJKQS-POZXYJDVSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
CC[C@H](C)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	39804411	MTCXQQINVAFZKW-OPDFLTKYSA-N	387.481	-1.192	0	1	GAAF	biogenic
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	238780195	VNIXZLMYLWKZLU-KPVRTUKWSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
C[C@H](O)[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257450165	IXOASERJLNPXSS-VOEAALPUSA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356479989	KZZZOJWMRBMLKD-YWEIVTIBSA-N	380.346	-4.636	0	1	GAAF	
CC(C)C[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	40898232	AEGAELNCDVSTRA-FKXITIHXSA-N	380.405	-1.056	0	1	GAAF	
NC(=O)CCNC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	49016183	UAICTVXZVILSSA-INBBKXASSA-N	396.360	-3.477	0	1	GAAF	
COc1ccc2c(c1OC)O[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	257565923	VKCKUXJIUMKEJF-WHHNYVPLSA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
NC1=c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2=NCN1	473152340	SXKJKMLXHXQQEJ-IOSLPCCCSA-N	394.169	-3.091	0	1	GAAF	
COc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]2O)cc1	25428344	HYZXEONZKPRVQH-CTWCOEIASA-N	381.385	-2.358	0	1	GAAF	biogenic
C[C@@H]1[C@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]21	169294053	JNNGEAWILNVFFD-PVKYZAMYSA-N	376.358	-2.239	0	1	GAAF	
COC(=O)CNC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N)[C@H]1F	299852534	UGJOKLJDVZPPSQ-UIBSCBFDSA-N	399.347	-3.776	0	1	GAAF	
O=P(O)(O)OC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	2356826771	HJZBAIMJDQCPCL-YRGIJUJTSA-N	394.266	-5.005	0	1	GAAF	
O=C(O)c1cccc(NC(=O)C(F)(F)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	49052033	VMUBBLHQHFZMLO-GCHJQGSQSA-N	377.296	-1.199	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	71755577	ZJUKTBDSGOFHSH-LGPZTAGJSA-N	384.418	-1.437	0	1	GAAF	
CNS(=O)(=O)c1cn(CC(=O)N2CCN(C)CC2)cc1S(=O)(=O)NC	20565461	GQMOAEQTRILDJL-UHFFFAOYSA-N	393.491	-1.922	0	1	GAAF	
NC(=O)[P@@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	49113970	ZXGVABSYNHDYMU-BDXYJKHTSA-N	390.249	-2.398	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	257501608	OFPQILBGSKDVRR-UWRBHNNFSA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
CC(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O	1911586080	PVNQOZWNEIOUEI-PYJNHQTQSA-N	387.481	-1.888	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	14507223	OWQQMQRFNZHYAU-POOHYDRCSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C(=O)O)CC[C@@H]12	95911374	KBSHFBMEJDATRW-MJXKHLELSA-N	388.325	-2.081	0	1	GAAF	biogenic,in-vitro
CCOC(=O)[C@@H](N)CCCNC(=N)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857599382	PGUWLGDGSPIEHX-PSLDFFFNSA-N	380.398	-3.498	0	1	GAAF	
CC(=O)OC[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)=O	2356646597	IESIZHQYUZSJOM-JEWKUQAESA-N	380.346	-2.132	0	1	GAAF	
CO[C@@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H]2[C@@](C)(O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]1O	2356691507	MYRGXADJUNDGDB-INJBLSNPSA-N	380.346	-3.882	0	1	GAAF	
COC(=O)CSCC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCCC2)[C@@H](O)[C@H]1O	2356825534	HEACUKUFAVWDSB-CJTUPEFNSA-N	390.458	-1.490	0	1	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	15047388	VKCKUXJIUMKEJF-SUILUURRSA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
O=C(O)CCCC(=O)Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@@H](O)CO	2356730122	JLBXWUZVEDHTRN-HFJPGXAFSA-N	390.349	-2.432	0	1	GAAF	
O=C1C[C@H](N2CCOCC2)C(=O)N1CCN1C(=O)C[C@@H](N2CCOCC2)C1=O	101617386	LXTFECPXKXJWRS-OKILXGFUSA-N	394.428	-2.094	0	3	GAAF	
O=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCCN1CCCC1	199373916	QAHBVSAVVQQCCD-FAGVEOQPSA-N	380.401	-2.076	0	3	GAAF	
O=NN(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	17214412	SRNPMGDQUWLAEO-SOXILONMSA-N	395.368	-1.052	0	1	GAAF	
C[C@@H](CO)CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	35983280	WSELIHNWDGFXRQ-ZARVLBNBSA-N	383.405	-1.771	0	1	GAAF	endogenous,in-man
CC[C@H](OP(=O)(O)O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016276	HYINUVMAHNQZNT-IMWZPAFNSA-N	375.278	-1.084	0	1	GAAF	
O=C(CCNC(=O)c1ccc(F)c(F)c1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299829280	LEKGGMONDQYPIH-RSQMQNDGSA-N	390.339	-1.999	0	1	GAAF	
CO[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1OCc1ccccc1	2356619766	STEUNQVYORPSTK-WLEINZGESA-N	386.397	-1.240	0	1	GAAF	
CC[C@H](C)[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	2356730162	LKACSKJPTFSBHR-SFTQSGBHSA-N	387.481	-1.192	0	1	GAAF	
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1S(=O)(=O)N1CCN(C=O)CC1	26021748	DQUYRHZWFDDFKW-UHFFFAOYSA-N	379.398	-1.308	0	1	GAAF	
Nc1ccn([C@@H]2O[C@@](CO)(n3cc(C4(O)CCCC4)nn3)[C@@H](O)[C@@H]2F)c(=O)n1	96907159	JIVSNAOEFSWAEZ-BCUIYNNISA-N	396.379	-1.248	0	1	GAAF	
CC1=C[C@@H](O)[C@H](O)[C@]2(C)[C@H]1C[C@H]1OC(=O)[C@@H](O)[C@@H]3[C@@H](C)[C@H](O)[C@]4(O)OC[C@]13[C@@H]42	169333628	YJIBLZYQKYKXFP-HJERNKSESA-N	396.436	-1.071	0	1	GAAF	
NCC(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	8299533	UZHIAXZEEPEVMD-GJZGRUSLSA-N	387.440	-1.307	0	1	GAAF	biogenic
C=CCNC(=O)N[C@@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N(C)CC(N)=O	25204606	DDBBGTUOGZGSJS-RISCZKNCSA-N	389.416	-1.511	0	1	GAAF	biogenic
CC(=O)CCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356872220	YQMNCLHLUZGQDA-VHSXEESVSA-N	377.419	-1.424	0	1	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2	13481690	VKCKUXJIUMKEJF-WNLCWQHPSA-N	387.341	-1.823	0	1	GAAF	in-man
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	53295934	RJDOSQYVCVIUIH-YPSMEXISSA-N	388.490	-2.117	0	1	GAAF	
Nc1nc(N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(NC=O)c(=O)[nH]1	62238665	VKMYTDDVUBGBDH-FJFJXFQQSA-N	381.238	-3.112	0	1	GAAF	biogenic
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O	238758198	GLPRBHWGHBPDLD-HZBHIRGUSA-N	398.317	-4.734	0	1	GAAF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@]12O	2356718008	INUVSUQIYBWKRN-MEQLPZHHSA-N	380.346	-4.493	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O	49112956	MEKRNVYIIASAEQ-RZBSXSLJSA-N	396.429	-1.424	0	1	GAAF	
O=C(Oc1c(CO)[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1OCCCO	2356293148	KXKCWIBLZQCFGA-BVIKNXMNSA-N	397.380	-1.226	0	1	GAAF	
COc1cc([C@H](O)[C@@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356531258	UKYKCLFPJXHNON-HSQRQVGSSA-N	376.358	-2.388	0	1	GAAF	
NCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356682795	UUOYCSHZBWMICY-WBCCGVHHSA-N	399.349	-5.886	0	1	GAAF	
NCC(=O)NCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O	13800645	NRCMFZQPVYGEKN-UHFFFAOYSA-N	399.838	-2.352	0	1	GAAF	
C[C@@H](NCCN[C@@H](CCCCNC(=O)C[C@H](O)C(=O)O)C(=O)O)C(=O)O	85553270	WLQOWIYGAYASCA-VWYCJHECSA-N	377.394	-1.786	0	1	GAAF	in-vitro
NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c1	103244503	FONJWGKYSXVPEY-RKQHYHRCSA-N	386.386	-2.435	0	1	GAAF	
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC(=O)O[C@]1(C)CCC(=O)O	2356542003	KMOSPRQCWLIEEG-AHZVHHLASA-N	392.401	-1.232	0	1	GAAF	
NC(=O)c1ncn([C@@H]2O[C@H](CNCc3cccn3-c3ccncc3)[C@@H](O)[C@H]2O)n1	61935918	YPTPIJIBOBXDON-ATNYBXOESA-N	399.411	-1.028	0	3	GAAF	
NCCN(CC(=O)O)C(=O)Cn1cc(I)c(=O)[nH]c1=O	8376322	OQZZDVVRGNVUJR-UHFFFAOYSA-N	396.141	-1.987	0	1	GAAF	in-vitro
C[C@@]1(O)c2cccc(O)c2C(=O)C[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356712797	OUJUSXTWROPUKU-QYACYMOESA-N	384.381	-1.381	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	87527853	KGSIOYQZUFTKHO-DVOZRKJFSA-N	383.350	-5.253	0	1	GAAF	in-vitro
Cc1nc2c(=O)nc(N)[nH]c2n([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c1=O	98208552	ZHNPRYPLFLWMLI-LYFYHCNISA-N	389.261	-1.872	0	1	GAAF	in-vitro
C[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@H](C)[C@@H](O)[C@H](O)CO	253695061	MCPBBYGGNXSTDA-KCRWSQEUSA-N	394.425	-3.403	0	1	GAAF	
N[C@H](CSCSC[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O)C(=O)O	2356525131	KPIYPBRWHJRQMW-XLPZGREQSA-N	383.448	-1.416	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356607459	WAXHVHOTAZULHY-FPIUDYRBSA-N	392.357	-3.124	0	1	GAAF	
CC(C)=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356676008	KPQOKZBKDUUWME-CXQYMPKFSA-N	381.389	-1.644	0	1	GAAF	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438576	LOVPBJMHVBJKQS-LLYFGCIPSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O/C(=C/[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	33953962	YNKCTZQHSHSLNN-FQWZQXKPSA-N	379.377	-1.938	0	1	GAAF	in-vitro
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	34096978	KFEUJDWYNGMDBV-DSGGDNEKSA-N	383.350	-5.253	0	1	GAAF	
O=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@H]2O)CO1	238761926	ZNBBYALXAQXHJE-QZBSTAEWSA-N	398.364	-1.382	0	1	GAAF	
CC=C1C2=C(C(=O)OCC2)[C@H](OC)O[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356470642	AJENETGXVIBLQY-HGYFOFJESA-N	388.369	-1.679	0	1	GAAF	
C[C@H]1[C@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]21	169294054	JNNGEAWILNVFFD-XCYWXSHFSA-N	376.358	-2.239	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	169418334	HLXRWTJXGMHOFN-WRRUXXMESA-N	388.369	-1.943	0	1	GAAF	in-vitro
C[C@@H]1O[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@H](O)[C@H](O)[C@@H]1O	299808632	YCZONSIVFKHKFG-WKBSXQQQSA-N	378.382	-4.041	0	1	GAAF	
C[C@@H]1CN(c2ccc(S(N)(=O)=O)cc2)[C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2C1	618015299	BJVVFDANNCFPQT-IRIUXVKKSA-N	394.457	-1.145	0	1	GAAF	
Nc1ncnc2c1c(I)nn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	27085409	BZFGDXJGWSIYQP-AALXMBJASA-N	393.141	-1.375	0	1	GAAF	
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H](O)[C@@](O)(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	139721425	KZZZOJWMRBMLKD-GJVZBIOKSA-N	380.346	-4.636	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCN(c2ccccc2)CC1	2356417982	TUQQTIKUBVNXIB-HZMVEIRTSA-N	385.486	-1.153	0	1	GAAF	
C[n+]1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	49089250	AOKQNZVJJXPUQA-CRKDRTNXSA-O	378.258	-3.140	0	1	GAAF	
C[C@@]12C[C@@]3(O)O[C@H](O1)[C@@]1(CO)[C@@H]3C[C@@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	103579770	LTXNSYGCFNCQRW-HGEDBDEHSA-N	376.358	-3.222	0	1	GAAF	biogenic,in-vitro
COc1cc2occc(=O)c2c(OC)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238739591	PEHDGWWVUBYALF-SHENBFKNSA-N	384.337	-1.011	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](NC(=O)NC2CCCCC2)C1	2356305061	PCSOEBJVEXYHFX-CXUUEIJPSA-N	386.449	-1.775	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	2356586265	SFLYHLDZSLIEMY-VSJPSYEISA-N	394.417	-2.378	0	1	GAAF	
COc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356645927	JXQILKWOLRRNMR-XHJNMGKDSA-N	396.370	-1.290	0	1	GAAF	
NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H]1CCCN1	26492855	VNBNJBIXMBHFQM-NOOOWODRSA-N	385.421	-3.831	0	1	GAAF	
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCSC[C@H](O)C[C@@H](O)CC(=O)O	27729667	VWUOBRRBHWMMAM-LALPHHSUSA-N	394.490	-1.054	0	1	GAAF	
COc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	49018549	TWJSGLFKFKMPGI-SXVXDFOESA-N	378.234	-2.143	0	1	GAAF	
CO[C@@H]1C=C2[C@@H](O)C[C@@](C)(O)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356417700	JBDAUMZAHCQFLU-IJWFRWRTSA-N	378.374	-2.810	0	1	GAAF	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](CO)[C@H]2[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O	2356532241	ICBIUHGRYOEHGD-MSGPIYEZSA-N	392.357	-3.411	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1CC[C@]2(O)CO	2356629054	PMUMTYKKCFIWAK-RUKAGNQUSA-N	392.357	-3.123	0	1	GAAF	
O=C(O)CCc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O	103555562	ZUXCIPRCLKZSHS-PJKMHFRUSA-N	386.317	-3.771	0	1	GAAF	in-vivo
CC(=O)O[C@@]1(C)CCC(=CCO)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356627383	GVJSQKBHGQEZPM-SBUNQNRYSA-N	376.402	-1.547	0	1	GAAF	
C[C@@]1(O)[C@H]2[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	14920785	WAXHVHOTAZULHY-CCDXLKSPSA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
CCCC[C@@H](N)C(=O)N[C@@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49014559	XEYNCADKPLJXCI-AXCAWDSFSA-N	399.404	-3.357	0	1	GAAF	
CC(C)(CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)C(=O)NCCC(N)=O	98207846	GAYRHYNVDBMBQF-ZETCQYMHSA-N	378.211	-1.409	0	1	GAAF	in-vitro
CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@]12O	255219898	INUVSUQIYBWKRN-PEOYUIISSA-N	380.346	-4.493	0	1	GAAF	
COc1cc(C[C@H](O)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	257501605	OFPQILBGSKDVRR-IWUWZPJQSA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
COC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N1	11612876	ZOXJWMJCRUPUQY-AXFHLTTASA-N	386.405	-1.989	0	1	GAAF	
CC(=O)N1CCN(C(=O)N2CCOCC2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O	25434705	VLIOJCYXLGUMDD-UONOGXRCSA-N	381.433	-1.634	0	1	GAAF	biogenic
COc1cc([C@@H](O)[C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	40880817	UKYKCLFPJXHNON-VLUPQUSQSA-N	376.358	-2.388	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257441913	IBDIFTBEAJHIPD-NDAVKYRTSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356417681	IJPILWLAYQFNOD-VTUJQDFLSA-N	382.406	-2.688	0	1	GAAF	
CC[C@H](O)CO[C@H]1O[C@H](COC(=O)[C@@](O)(CC)[C@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O	2356515457	PPDSPQGVZKJYIN-PBEGUOBBSA-N	382.406	-2.353	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](NC(=N)NCCCN)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	49807703	CZCKQRFDYJSZFY-IINAIABHSA-N	389.409	-3.596	0	1	GAAF	
O=P(O)(O)O[C@H]1C[C@@H]2O[P@@](=O)(O)O[C@@H]2[C@@H](O)[C@@H]1OP(=O)(O)O	169339592	BDMRYKYGWIFUBL-XKTQNOIPSA-N	386.079	-1.409	0	1	GAAF	
CO[C@@H](C(=O)N[C@H]1CC[C@@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C\C(C)(C)C	221551644	FVBBTOIQETYGOA-ZYOHJRBJSA-N	388.461	-1.558	0	1	GAAF	in-vivo
CC/C=C\CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497783	NVTNXPADRDASMP-AJGOJKLLSA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
O=NN(C[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O)[C@H](Cc1c[nH]c2ccccc12)C(=O)O	263608030	SRNPMGDQUWLAEO-HNLJFRNMSA-N	395.368	-1.052	0	1	GAAF	
CCCC=CCO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356404379	MOOXSHZEQJWTJN-DXJVVYSCSA-N	394.417	-2.378	0	1	GAAF	
C[C@@H]1O[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@@H](O)[C@H](O)[C@@H]1O	169365253	YCZONSIVFKHKFG-KGRIKVTJSA-N	378.382	-4.041	0	1	GAAF	
Cc1nc(O)nc(O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)C[S@@](C)=O	2356440379	ZIMCIWWBWLSQCN-QMXHIWORSA-N	377.444	-1.229	0	1	GAAF	
C[C@H]1C[C@H]2OC(=O)[C@@]3(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)COC[C@]1(O)[C@H]23	2356547099	YJWIJCDOMFPRSQ-DPNDFKCBSA-N	376.358	-3.116	0	1	GAAF	
CC[C@H](C)C=C[C@H](O)[C@H](O)[C@H](O)[C@H](OC)C(=O)N[C@H]1CC[C@@H](O)CNC1=O	2356720567	CWQPRLKLKXPGRJ-DWTGPMEZSA-N	388.461	-1.558	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCc2ccc(F)cc2)[C@@H](O)[C@H]1O	2356837329	LJJGQQSQPZGCMI-OSRDXIQISA-N	376.406	-1.130	0	1	GAAF	
C[C@H]1N[C@@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O	36351328	YDNAGMLOLXKHMZ-IEUYCALXSA-N	397.428	-2.166	0	1	GAAF	
COc1cc([C@H]2O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]2CO)cc(OC)c1O	85506166	UYXZFQQYRZUIEJ-MRGAKMMBSA-N	388.369	-1.334	0	1	GAAF	biogenic,in-vitro
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(O)[C@H](O)[C@@H](O)[C@@](O)(CO)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	255214380	GZBWBULYVYCYCC-ZLRAMCDWSA-N	396.345	-5.521	0	1	GAAF	
Cc1cn([C@@H]2C=C[C@H](COC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26481890	ORSPRSGGTJQKER-LSYCYVAJSA-N	398.324	-1.478	0	1	GAAF	
COC[C@@H]1O[C@H](O[C@@]2(COC)O[C@H](COC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238778632	FLOAPNLBLTYBSN-WIQUFKELSA-N	384.378	-3.433	0	1	GAAF	
COc1cc([C@H](O)[C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612659	JUYHDXTVLYGGTJ-GLCCXWOWSA-N	376.358	-2.388	0	1	GAAF	in-man
N=C1N[C@@H]2[C@H](COC(=O)NS(=O)(=O)O)NC(=N)N3C[C@@H](O)C(O)(O)[C@@]23N1	2356722747	OWPNZRSEHXXIHR-AFCWFEKTSA-N	395.354	-5.028	0	1	GAAF	
COC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356822397	FVAIJXKCYZKCGF-PYYKBVODSA-N	376.358	-2.314	0	1	GAAF	
C[C@H](CCO)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356857643	SLDQURKLQRTWJV-KXUCPTDWSA-N	379.435	-1.632	0	1	GAAF	
NC(=O)NC[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)[C@H](O)C[C@H](O)[C@@H](N)CO)C(N)=O	14888026	FYIPKJHNWFVEIR-ZCEUNEMDSA-N	396.401	-6.895	0	1	GAAF	biogenic
CC(C)[C@@]12C[C@]3(O)[C@@]4(C)[C@@H]1[C@@]1(O)O[C@](O)([C@@]3(O)[C@@]1(C)O2)[C@@]1(O)[C@@H](C)CC[C@@]41O	100781273	KFWCNRCQYZWAFT-MPNFTKGJSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
CCCCCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNC(C)=O	1857771439	NLZZGCLVJKTGEH-IQVWLFHZSA-N	388.417	-1.362	0	1	GAAF	
C[C@H]1[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356834287	KAEREVFDKQZLLX-GQGVECPVSA-N	392.357	-3.941	0	1	GAAF	
C1CNCCNCCCN[C@H]([C@@H]2CNCCCNCCNCCCN2)CNC1	22441529	UFKVRQZMUTURNC-PMACEKPBSA-N	398.644	-1.972	0	1	GAAF	
O=C(O)CCCC(=O)Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O	27412713	JLBXWUZVEDHTRN-CVJICSNFSA-N	390.349	-3.257	0	1	GAAF	biogenic
CC(C)CN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@H](S(N)(=O)=O)C2)[C@H]1N	618014633	NFRKVGSQFPWXLD-UHTWSYAYSA-N	389.478	-1.583	0	1	GAAF	
C[C@@H]1[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]12	13783805	JNNGEAWILNVFFD-BACLAVNESA-N	376.358	-2.239	0	1	GAAF	
Nc1nc2c(ncn2[C@@H]2O[C@@H]3C[C@](CC(=O)O)(C(=O)O)O[C@@H]3[C@H]2O)c(=O)[nH]1	13826860	ZAKOTZHHTPBDQT-XYMPMCKNSA-N	381.301	-1.953	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C[S@@](=O)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527220	DFDWPCCVUMHAQZ-UXPXWXFNSA-N	398.445	-1.758	0	1	GAAF	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49124792	JDFJYCBTMDQRCH-OROSANAJSA-N	386.361	-3.292	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(=O)NCCC(=O)O	86036196	GMURXYJSTRMISD-GJIFWMROSA-N	381.378	-3.219	0	1	GAAF	in-man
CC(=O)OC[C@H]1O[C@@H](Cn2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	238769178	LFOHPKKMDYSRLY-MYZSUADSSA-N	384.341	-1.270	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@H](O)[C@@H](O)[C@@H]1O	253700291	KCABXNHWRVZDFA-YRAFJUEWSA-N	391.465	-1.900	0	1	GAAF	
COc1cc2c3c(c1)O[C@H]([C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587433323	QOMKWGMZOYGBTF-KADMCVADSA-N	381.381	-1.609	0	1	GAAF	
NS(=O)(=O)c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1	1857635665	ISCKPRMKXPCFLM-RMPHRYRLSA-N	386.386	-2.366	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)N[C@H](N)N3C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@]23N1	2356834789	KEVBXVLIUUKOFI-LKFNAOJHSA-N	381.371	-4.233	0	1	GAAF	
CCC/C=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238766172	YVFRKAACLWNICN-XVZOQXCRSA-N	394.417	-2.378	0	1	GAAF	
O=C1CCCN1CCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3COC3)C2)C1=O	2356414837	RREGSFHGKUDQFE-LSDHHAIUSA-N	392.456	-1.744	0	1	GAAF	
COc1cc(C=CC(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356423766	KKLWTTVTWMTNBP-DHWSYENGSA-N	386.353	-1.020	0	1	GAAF	
NS(=O)(=O)c1ccc(-n2cc(CO[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1	14958123	UJXRTXMHXLXLOL-MQYQWHSLSA-N	386.386	-2.130	0	1	GAAF	
CC(=O)N[C@@H](CO)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO	238771943	SZTCNEFCDPPBEG-OSXJAMANSA-N	385.366	-5.617	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	13409353	XRKBRPFTFKKHEF-AAVOZVRRSA-N	386.353	-1.234	0	1	GAAF	endogenous,in-man
Nc1nc(-c2cnn(CCO)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13819001	UPCODELBAZVMLR-ORXWAGORSA-N	377.361	-2.124	0	1	GAAF	
O=C(O)[C@@H]1[C@H]2C(=O)N(CO)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]2[C@H]1[C@@H]1C(=O)N(CO)C(=O)[C@@H]12	169369923	WHNRUIRCQKHADD-PFLYUMDMSA-N	396.308	-3.250	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC=O	261496103	GUBXYMKIJFOYOA-FTNXBSGPSA-N	390.234	-3.979	0	1	GAAF	endogenous,in-man
O=C1CC[C@@H](Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)O1	2356344723	OTBJYBQGMPICIK-ROUIABKBSA-N	384.337	-1.089	0	1	GAAF	
C[C@H](O)[C@@H]1N=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)OC1=O	2356714918	NIMLOKNRDJCYPO-QCTAYSMGSA-N	394.344	-2.488	0	1	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	257565922	VKCKUXJIUMKEJF-PQTBOQFTSA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
Nc1nc(NCCN2CCOCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	26576181	NKDCQBXPKCLFPH-CGEWXTDFSA-N	395.420	-2.236	0	1	GAAF	
O=c1[nH]c(C(F)F)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	39141935	QYWOGQNTLIDKML-IKHMEKARSA-N	398.215	-1.214	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)C=C[C@H]12	238751499	SPCURNZYGRLEBA-JOMXHRGSSA-N	388.369	-2.373	0	1	GAAF	
C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356781386	IJOPWQAWCGNMBI-ATEVWHNOSA-N	383.405	-1.646	0	1	GAAF	
C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)c2nc(N)[nH]c(=O)c21	58638644	JUZJEHBSRYAJTC-GQTRHBFLSA-O	380.249	-2.163	0	1	GAAF	in-vitro
O=C(C[C@@H]1O[C@H](CNC(=O)N2CCOCC2)[C@H](O)[C@H]1O)NCc1cccnc1	2356311722	BKDXMAZNLKKASN-FSDCSDTHSA-N	394.428	-1.381	0	1	GAAF	
COC(=O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@H]2C	2356431023	ZDBDOXQETOPICI-FUJBUVLUSA-N	388.413	-1.692	0	1	GAAF	
COc1cc(C[C@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356546605	OFPQILBGSKDVRR-RCLBLLGDSA-N	390.385	-1.871	0	1	GAAF	
CO[C@H](C(=O)N[C@@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@H](O)[C@H](O)C=CC(C)C	2356682256	PKRBZXVKAMNZBZ-JTAWPXLSSA-N	388.461	-1.606	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	33988957	LJKKEBYAXYCTNF-GIXQJHCPSA-N	397.333	-5.161	0	1	GAAF	in-vitro
C[C@H](O)CCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356857399	SIAVLHRKFDCBGC-IVZWLZJFSA-N	379.435	-1.632	0	1	GAAF	
O=C(O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c1C(=O)O	59064710	BRYXMUKJBTTYHL-QRYDPKPESA-O	380.222	-1.901	0	1	GAAF	in-vitro
C[C@H](O)[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257450164	IXOASERJLNPXSS-QBUFXSMDSA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CC2=O	587476499	CPUJSTZEUBZPQL-IFCWYPFCSA-N	386.397	-1.523	0	1	GAAF	
C1CNCCNCCCN[C@H]([C@H]2CNCCCNCCNCCCN2)CNC1	22943137	UFKVRQZMUTURNC-BGYRXZFFSA-N	398.644	-1.972	0	1	GAAF	
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)/c(=C/O)c(=O)n23)n(C)c1=O	100760684	LFCMBCVKDBXQIC-LUAWRHEFSA-N	381.348	-1.530	0	1	GAAF	
C[n+]1cn([C@@H]2O[C@H](CNc3c(O)c(=O)c3=O)[C@@H](O)[C@H]2O)c2[nH]c(=N)[nH]c(=O)c21	584904988	WRZJZJPEHQGNLE-CZCBHZRKSA-O	393.336	-4.005	0	1	GAAF	in-vitro
C[C@@H]1[C@@H]2CN=C3N[C@H]([C@H](O)c4cc(O)nc(O)n4)C[C@@H](C[C@H]1S(=O)(=O)O)N32	2356731432	NNXIUUKOBAFYDG-XXEXQKQCSA-N	399.429	-1.012	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)N[C@H](C(=O)O)C(C)C)O[C@H]1[C@H](O)[C@H](O)CO	95594237	UEXOVQAQRATGLB-XMLKLZHTSA-N	390.389	-2.926	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	28826321	CWIKZLKNLKXFBH-IYKVGLELSA-N	393.443	-2.580	0	1	GAAF	
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1CNCCS(=O)(=O)O	40165382	XMIFBEZRFMTGRL-TURQNECASA-N	397.431	-2.505	0	1	GAAF	endogenous,in-man
CNC(=O)NCCNC(=O)[C@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	49089623	MKRLJXKOZSEFPR-ZZIUEJKTSA-N	381.349	-3.216	0	1	GAAF	
COC(=O)[C@H]1O[C@@H](Oc2cc(O)cc(C[C@H]3CCC(=O)O3)c2)[C@H](O)[C@@H](O)[C@@H]1O	95626143	SNIRJYJBIJKJEM-SBFHLTAKSA-N	398.364	-1.000	0	1	GAAF	in-man
Nc1ncnc2c1ncn2[C@@H]1C[C@H](C[S@](=O)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	253637124	DFDWPCCVUMHAQZ-OZBNQGNYSA-N	398.445	-1.758	0	1	GAAF	
OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356486901	ILFYXIFDFPMSPU-KLNMTOSDSA-N	386.350	-5.381	0	1	GAAF	
CC/C=C\CCO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438693	NVTNXPADRDASMP-RWASAADWSA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
NS(=O)(=O)c1ccc(-c2cnnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	72126202	GMFASTYSQGMSSM-RKQHYHRCSA-N	386.386	-2.435	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC[C@]2(C)O	238741753	XBGJTRDIWPEIMG-SBCNTTQDSA-N	390.385	-2.007	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)C[C@H](O)[C@@H]12	2356631000	MTMCJGRBRGDLOQ-HEYRIMLWSA-N	390.385	-2.151	0	1	GAAF	
CO[C@H]1[C@@H](C(=O)O)O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](C)O[C@H]2C(=O)O)[C@@H](O)[C@@H]1O	2356347695	XJKJWTWGDGIQRH-JGFNPPBISA-N	382.318	-3.488	0	1	GAAF	
CC(C)[C@@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49124795	JDFJYCBTMDQRCH-UJMDXBEESA-N	386.361	-3.292	0	1	GAAF	
C[C@]1(O)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)[C@H](O)C(O)(O)[C@@H]3O)[C@H]12	2356683516	XFXYMIFVKTXAAW-CBQKXYGLSA-N	380.346	-4.144	0	1	GAAF	
NC(=O)CNC(=O)C1=C[C@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@H](O)C1	2356822916	GHCDUNZOXAKTST-OZVIIMIRSA-N	397.428	-1.450	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C=C[C@@]2(C)O	2356575605	UCRVMCVPAMBXFT-CIJOMCLPSA-N	388.369	-2.231	0	1	GAAF	
CSCC[C@H](CO)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	95567721	BQPYBWHBRSVEQM-WBMULXAQSA-N	398.445	-1.742	0	3	GAAF	
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H]1[C@@H]32	2356383170	CBJQHEXYAGMGOB-GWEUPAJBSA-N	384.337	-1.657	0	1	GAAF	
CN1C=C(C(N)=O)[C@@H]2C[C@H](O)[C@](NC(=O)CS(N)(=O)=O)(C(=O)O)[C@H]2C1	5493695	VZRFZUPFQKSXPV-OIHOSGODSA-N	376.391	-3.474	0	1	GAAF	biogenic
CC=C1C2=C(C(=O)OCC2)[C@H](OC)O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356470644	AJENETGXVIBLQY-XRCGRFOFSA-N	388.369	-1.679	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12419756	IKUQEFGEUOOPGY-VZYRNZAGSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
CO[C@H]1O[C@@H](CNC(=O)[C@@H](NC(C)=O)C(C)(C)SN=O)[C@@H](O)[C@@H](O)[C@@H]1O	26575686	FVEUNAGIJBHIRS-PSLDFFFNSA-N	395.434	-1.746	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](NCCCC(=O)O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	49807685	GUMHCHWXXZOMDM-ZZEHVWSGSA-N	376.362	-2.605	0	1	GAAF	
Cn1c(=O)[nH]c2c(nc(Br)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N	102034834	ARCQKBJLXQUYRZ-UUOKFMHZSA-N	376.167	-2.083	0	1	GAAF	
C/C(=C/Cn1c(=O)nc(N)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO	138607678	HCQVMYORTOOZOL-GSNAAPBOSA-N	397.388	-2.914	0	1	GAAF	
CN[C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@H]1O)C(C)C	2356862777	UNGKXLUOOPZBCE-ZSAUSMIDSA-N	382.461	-1.838	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	238745424	HLXRWTJXGMHOFN-DYCAPVKJSA-N	388.369	-1.943	0	1	GAAF	
CC(C)CN1C(=O)NC(=O)[C@H](C(=O)CN2CCC[C@@H](S(N)(=O)=O)C2)[C@H]1N	618014631	NFRKVGSQFPWXLD-RTXFEEFZSA-N	389.478	-1.583	0	1	GAAF	
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	27179688	WJBPJRQXOSAHGY-AYIJCJCZSA-N	389.368	-1.872	0	1	GAAF	
CO[C@H]1O[C@@]2(C)CC(=O)[C@@H]3C[C@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13CO	101845945	FICAFDZLGACQCA-RGWNKYJPSA-N	390.385	-2.726	0	1	GAAF	
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)O)[C@@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	26391481	FFPFZZNHQLVEAT-ZCDCWNLRSA-N	375.374	-1.322	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	40913697	WDBKYTCPPKWTQL-CXBQNEERSA-N	382.333	-2.627	0	1	GAAF	
CO[C@]1(NC(=O)[C@H](N)CC(=O)CC[C@@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	2356382692	KJURKGLESSCVCL-DNSOKLHBSA-N	396.378	-3.431	0	1	GAAF	
CC[C@@H](C)[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	61945089	MFOPFRSAPSHZML-LMDZVNGHSA-N	379.421	-1.483	0	3	GAAF	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C	253643952	DEDGWGRBYGQEIJ-YGNMPJRFSA-N	375.422	-1.094	0	1	GAAF	
COC(=O)[C@@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)CC(=O)[C@@H]12	2356451579	KQGSDMCIGIRIDU-LLQGUQLCSA-N	390.385	-2.210	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14776308	IKUQEFGEUOOPGY-XMTPETNJSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
Nc1ccn([C@@H]2O[C@H](COC(=O)[C@@H]3CC4CCN3CC4)[C@@H](O)[C@@H]2O)c(=O)n1	169331193	CMEZWUVVLNESGM-RFBJSHEKSA-N	380.401	-1.528	0	1	GAAF	
COc1cc([C@@H](O)[C@H](O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257458850	JUYHDXTVLYGGTJ-JLGUXEBUSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
COc1ccc2c(c1)O[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2OC	13481686	UOASSFRPBORTCT-UYWJUCARSA-N	387.341	-1.875	0	1	GAAF	in-man
O=P(O)(O)O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O	26831986	GCQVSVDNSSJLME-AZGQCCRYSA-N	388.095	-1.425	0	1	GAAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H]1O	34941247	ZJJBHGDNOZLBIL-MGCNEYSASA-N	390.067	-2.231	0	1	GAAF	in-vitro
C[C@@H](CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	59172211	JQWABENXVMJJMW-XHNCKOQMSA-N	393.418	-1.682	0	1	GAAF	in-man
COc1cc([C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)CO)ccc1O	85612767	XIMYPIWCALSSQZ-KVHUQFIWSA-N	376.358	-2.388	0	1	GAAF	in-man
C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C1CC1)C(N)=O	149759234	TTWCYSGAPRELIP-QXEWZRGKSA-N	383.453	-2.361	0	1	GAAF	
CC1=C(C(=O)O)[C@@H]2C[C@@H](O)[C@H](C)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356378821	WRRXIPLQEDMJBQ-ADDQAKGASA-N	390.385	-1.849	0	1	GAAF	
C[C@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O	2356535963	MGJLBZFUXUGMML-RVMXOQNASA-N	375.470	-1.993	0	1	GAAF	
Cn1c(=O)ccn([C@@H]2O[C@H](CO[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1=O	27625740	NYAGIKCHCHNXIV-RBUSVLPKSA-N	389.361	-4.412	0	1	GAAF	
CO[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C)[C@@H]1O[C@H](SC)[C@@H](O)[C@H](O)[C@H]1O	238776019	WVXCVWNSJUNIRQ-ZFKDGGHHSA-N	378.491	-1.229	0	1	GAAF	
C[C@H](O)[C@H](C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	13380246	IXOASERJLNPXSS-PDLNCYGWSA-N	384.378	-3.963	0	1	GAAF	in-man
CO[C@]1(NC(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	39386086	MOBOUQJWGBVNCR-DJOAAKCGSA-N	396.378	-3.213	0	1	GAAF	biogenic
CNC[C@H]1CC[C@H](N)[C@@H](O[C@H]2[C@@H](O)[C@H](N(C)C(=O)CN)[C@@H](OC)C[C@H]2N)O1	238758895	NEFDRWXEVITQMN-DIWILBDKSA-N	389.497	-2.684	0	1	GAAF	
O=C(C[C@@H]1O[C@H](CNC(=O)N2CCOCC2)[C@H](O)[C@@H]1O)NCc1cccnc1	2356311720	BKDXMAZNLKKASN-ABFRBSLYSA-N	394.428	-1.381	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](NC(=O)NC2CCCCC2)C1	25181305	PCSOEBJVEXYHFX-MYLCLEHYSA-N	386.449	-1.775	0	1	GAAF	biogenic
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	26668663	LMXOHSDXUQEUSF-BEQSARGGSA-N	381.393	-2.063	0	1	GAAF	
C[C@H](O[C@@H](C)ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@@H](O)[C@@H](O)CO	29563502	MCPBBYGGNXSTDA-IQJMUQLDSA-N	394.425	-3.403	0	1	GAAF	
C[C@@]1(O)[C@H](O)[C@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356421264	DCMBJUSPXCDZSO-WSRNLWLDSA-N	380.346	-4.493	0	1	GAAF	
COc1ccc2c(c1)O[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	2356475241	UOASSFRPBORTCT-NXNLJZTQSA-N	387.341	-1.875	0	1	GAAF	
O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1	12503573	QHWZTVCCBMIIKE-BBVRLYRLSA-N	388.162	-1.589	0	1	GAAF	biogenic
COc1cc([C@@H](O)[C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612663	JUYHDXTVLYGGTJ-SLZJDJNISA-N	376.358	-2.388	0	1	GAAF	in-man
Cc1cc(=O)c2c(C(=O)O)cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2o1	85882334	YXPDWQIPHUQHKB-AQDDGZHMSA-N	382.321	-1.022	0	1	GAAF	in-man
O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2	169327483	ZCBWMOKKDHIHIF-YVCMGZFQSA-N	398.500	-1.372	0	1	GAAF	
Nc1ncnc2c1nnn2[C@H]1C[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	169359415	SZXKXCKLGCJCHL-DBPGGULWSA-N	383.434	-1.379	0	1	GAAF	
COC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I	48998174	WFWXOSGVJSTSOE-ZOQUXTDFSA-N	384.126	-1.114	0	1	GAAF	
NCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	13800456	MIWUDGNQEWPLJX-UHFFFAOYSA-N	392.444	-1.117	0	1	GAAF	
O=C(O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c1C(=O)O	59064708	BRYXMUKJBTTYHL-NORCUCSASA-O	380.222	-1.901	0	1	GAAF	in-vitro
CCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356403506	LOVPBJMHVBJKQS-NQAYISOQSA-N	396.433	-2.154	0	1	GAAF	
C[C@H]1C[C@@H]2OC(=O)[C@H]3[C@@H]2[C@]1(O)CO[C@@H]3O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	255214725	HEMJJAMBCLSDOJ-FRXCUMNYSA-N	376.358	-2.912	0	1	GAAF	
CC(=O)O[C@@H]1C[C@@H](C(N)=O)N(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)C1	27417634	KZNRTKPDJDZANY-AHRYHJJASA-N	399.425	-1.314	0	1	GAAF	
CC(=O)[C@@H](O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	169344132	NITDPUFIYQDBCA-UPFKWVMWSA-N	379.391	-2.495	0	1	GAAF	
CO[C@@H]1O[C@H](CNC(=O)[C@H](NC(C)=O)C(C)(C)SN=O)[C@H](O)[C@@H](O)[C@@H]1O	253850642	FVEUNAGIJBHIRS-IQJMUQLDSA-N	395.434	-1.746	0	1	GAAF	
COc1cc(OC)c(OC)cc1CCC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772614161	HZSVKZVOJZURNT-MIFHMHLRSA-N	384.429	-1.184	0	1	GAAF	
CO[C@H](C(=O)N[C@@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)C	2356682254	PKRBZXVKAMNZBZ-FBRBKTQXSA-N	388.461	-1.606	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	14887396	VYRAJOITMBSQSE-DGRRTOLGSA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
CO[C@]1(NC(=O)[C@@H](C)NC(=O)CC[C@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	39386087	MOBOUQJWGBVNCR-KEHGIVTQSA-N	396.378	-3.213	0	1	GAAF	biogenic
COC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	98209258	VOHILSGGFMXAFJ-ZOQUXTDFSA-N	382.218	-2.948	0	1	GAAF	in-vitro
CC(C)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)NCCC(=O)O	257426780	GMURXYJSTRMISD-UEHVOFMTSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
CC(C)=CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257487947	MVLVZZLLWUAMRM-XFSHOBRDSA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
COC[C@@H]1O[C@H](COC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356347633	KKYVJLVDACPFAE-ISAAKEBWSA-N	384.378	-4.658	0	1	GAAF	
O=C(C=Cc1ccccc1)OC[C@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356477977	OIHPPMVRCNQMAV-ZACOSQSXSA-N	384.381	-1.580	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@H]2CO	2356543978	XJOPDXRZTFGTIW-BWHMZLMWSA-N	376.358	-2.238	0	1	GAAF	
C[C@@H]1C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356768974	YQLBRAQABHCUCV-FNHFLYJRSA-N	376.358	-2.239	0	1	GAAF	
CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	2356822002	FQZPTCNSNPWHLJ-YNEHKIRRSA-N	387.481	-1.192	0	1	GAAF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCOC)CN21	15708461	WKAHCTCGESNEJR-MJBXVCDLSA-N	381.502	-1.432	0	1	GAAF	biogenic
O=C(O)c1cccc(NC(=O)C(F)(F)[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	49054882	WYFXXLTZGQGLLG-QMUJVDTISA-N	393.295	-1.879	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@]12O	2356470804	KKGHSVKNCUMEEN-ADOFRMMOSA-N	390.341	-3.203	0	1	GAAF	
COC(OC)[C@H](OC)[C@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480949	XMUYQZDMXJHUBE-UDZHPATASA-N	384.378	-3.435	0	1	GAAF	
C[C@@H](O)[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@H]21	2356537972	MYQCQYWRQBLOTC-WLWDOKJWSA-N	376.358	-2.397	0	1	GAAF	
C[C@H](CC(=O)O)C(=O)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356657789	UCLRISWUPMTSAO-BWKJAUKSSA-N	386.353	-1.136	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O	13540086	XXOIQKKCASDRHD-JLIMGVALSA-N	390.393	-2.165	0	1	GAAF	in-vitro
C[C@@H](O)[C@H](N)C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49014502	SBEXMQUNXZTJJN-WTLMTKKZSA-N	388.333	-4.567	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](C[S@](=O)CC[C@H](N)C(=O)O)[C@H](O)[C@H]1O	253637125	DFDWPCCVUMHAQZ-RZABDDARSA-N	398.445	-1.758	0	1	GAAF	
O=C1N=C(c2ccc(C(F)(F)F)cc2)N[C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	1857616363	GIBPYPIHYHBLSM-YNXVLUOKSA-N	376.287	-1.248	0	1	GAAF	
O=C1CC[C@@H](Cc2cc(O)cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c2)O1	2356346453	RUSMDDXSDLDLKU-BGVZLSKPSA-N	384.337	-1.089	0	1	GAAF	
CC(C)CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854261	ZIEQNJFDWXPCBV-AZXFWZFTSA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
C[C@@H]1O[C@@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@@H](O)[C@@H](O)[C@@H]1O	29558479	YCZONSIVFKHKFG-HLKTZKAYSA-N	378.382	-4.041	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	257507766	OWQQMQRFNZHYAU-FRULXJFHSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
OC[C@@H](O)[C@@H](O)[C@H](O)CN(CCc1ccccc1)C[C@@H](O)[C@H](O)[C@H](O)CO	653857557	WBPWHXIDMDFSLH-WJQMWINMSA-N	389.445	-3.319	0	1	GAAF	
O=C(O)[C@@H]1C[C@H](OP(=O)(O)O)[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@H](O)[C@H]2O1	2356343914	WTDSQKAXEGRZEA-FDXJRGLFSA-N	394.229	-2.073	0	1	GAAF	
Nc1ccccc1C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O	2356345220	MVVUNNGPSNCMMK-VFZGUZRASA-N	379.258	-1.658	0	1	GAAF	
CO[C@@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H]2[C@@](C)(O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O	2356691506	MYRGXADJUNDGDB-ALJPWOEASA-N	380.346	-3.882	0	1	GAAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	2356709364	ZXOFAKATRUWOBW-WGBDABJCSA-N	398.464	-1.371	0	1	GAAF	
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](OC)O[C@H]2C(=O)O)O[C@H]1C(=O)O	95889708	GKFPPCXIBHQRQT-MUNBHDPOSA-N	398.317	-3.904	0	1	GAAF	
O=C(O)CCCC(=O)Nc1c(O)nc(O)nc1NC[C@H](O)[C@@H](O)[C@H](O)CO	2356730123	JLBXWUZVEDHTRN-MVKOHCKWSA-N	390.349	-2.432	0	1	GAAF	
CCNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	49020536	VTYONJMGQGNUMO-IOSLPCCCSA-N	390.293	-1.431	0	1	GAAF	
O=c1[nH]cnc2c1ncn2CCN(CCP(=O)(O)O)CCP(=O)(O)O	95574779	LNENHWHNQIZOHO-UHFFFAOYSA-N	395.249	-1.223	0	1	GAAF	
CC(=O)Oc1ccc(/C=C/C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	96282384	OTTSUUSSZKEJPZ-WMHAPYJWSA-N	381.381	-1.416	0	1	GAAF	
COC[C@@H]1O[C@H](COC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356347635	KKYVJLVDACPFAE-ZJIRXGQYSA-N	384.378	-4.658	0	1	GAAF	
CO[C@H]1[C@H]2OC(=O)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC[C@@H]([C@H]1C)[C@@H]23	2356450683	FVKLTBGACRWXHH-PPHRKPIKSA-N	390.385	-2.402	0	1	GAAF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@](C)(O)C[C@H](O)[C@]12O	2356517397	IPTRSKQQZMUJQM-HEJQFPCNSA-N	378.374	-3.074	0	1	GAAF	
O=C(O)[C@H]1O[C@H](O[C@H](CO)[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356540613	DMKJXRLRPWAHAN-XVTCIGQYSA-N	386.306	-5.944	0	1	GAAF	
COc1ccc2c(c1OC)O[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356732058	VKCKUXJIUMKEJF-HOUKVQOSSA-N	387.341	-1.823	0	1	GAAF	
O=c1ccn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1	33979234	QHWZTVCCBMIIKE-VMHSAVOQSA-N	388.162	-1.589	0	1	GAAF	in-vitro,metabolite
C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1cnc2[nH]c(=N)nc(O)c2n1	2356466108	UBSQWCUHJNTZFU-GPSNKJJFSA-N	399.360	-3.224	0	1	GAAF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@@]12O	2356718007	INUVSUQIYBWKRN-KIUUODMASA-N	380.346	-4.493	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)N(O)C(=N)N3C[C@H](OS(=O)(=O)O)[C@H](O)[C@]23N1	2356839730	LXMSYIPFYRQITQ-ISTYGWHISA-N	395.354	-3.439	0	1	GAAF	
O=P(O)(O)O[C@H]1[C@H](O)[C@H]2O[P@](=O)(O)O[C@@H]2C[C@H]1OP(=O)(O)O	169339594	BDMRYKYGWIFUBL-DVKNGEFBSA-N	386.079	-1.409	0	1	GAAF	
O=C1CC[C@H](Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)O1	2356344717	OTBJYBQGMPICIK-FAAISQAJSA-N	384.337	-1.089	0	1	GAAF	
C[C@@H](O)C(=O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	3870225	VDYDCVUWILIYQF-GJMOJQLCSA-N	379.391	-2.495	0	1	GAAF	in-vitro
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[C@@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	26668658	LMXOHSDXUQEUSF-HFIRVJLUSA-N	381.393	-2.063	0	1	GAAF	
CO[C@@H]1C[C@@H]2[C@@H](O)C[C@@](C)(O)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356842961	NAGWDVVUKKNKJO-GQTPAYIQSA-N	380.390	-2.730	0	1	GAAF	
CS(=O)(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21	1724312	FDTCNNHAFXRTPU-UHTZMRCNSA-N	379.782	-1.343	0	1	GAAF	
COc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)NCC(N)=O)C[C@H](O)[C@@H]2O)cc1	33769893	HYZXEONZKPRVQH-DMVWFOPNSA-N	381.385	-2.358	0	1	GAAF	biogenic
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](CO)CC[C@H]12	1772617803	MAHXAEHBKGBEBY-QRPXLWESSA-N	390.385	-2.149	0	1	GAAF	
COC(OC)[C@@H](OC)[C@@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480946	XMUYQZDMXJHUBE-BNGNROPMSA-N	384.378	-3.435	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@@H]1OCC(F)(F)[C@@H](O)[C@H]1O	13487807	VUWUYWGESTWAOR-GIQBWAFKSA-N	394.331	-2.534	0	1	GAAF	
COc1cc([C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)CO)ccc1O	85612760	XIMYPIWCALSSQZ-JJZYYVQFSA-N	376.358	-2.388	0	1	GAAF	in-man
O=C(O)[C@@]1(OP(=O)(O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1	169342476	BNYGJJDTTAUJHL-FBXMPTEYSA-N	398.150	-3.143	0	1	GAAF	
C=C(O[C@@H]1[C@H](COP(=O)(O)O)O[C@H](n2ccc(O)nc2=O)[C@@H]1O)C(=O)O	2356342937	GIBUSWXCNXAMCD-ZQNVIIHSSA-N	394.229	-1.700	0	1	GAAF	
CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)CO	2356495562	VYRAJOITMBSQSE-TUJLLHNGSA-N	381.389	-1.851	0	1	GAAF	
NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSC(=O)N1	28768245	UQLZLGQVVPXWAD-GARJFASQSA-N	380.430	-1.262	0	1	GAAF	
O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(Cl)nc32)[C@@H](O)[C@@H]1O	40718995	PDEHTPJGNSQPMN-HFXAWCPLSA-N	382.653	-1.086	0	1	GAAF	
CO[C@@H]1OC[C@@H]2[C@H](C[C@H](O)[C@]2(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C	2356415523	NRWUTPXRYNUSMI-RSDLKFBSSA-N	378.418	-1.803	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2O[C@H]3C[C@H]4[C@@H](O)[C@H](O)[C@](O)(CO3)[C@H]24)[C@@H](O)[C@H](O)[C@H]1O	2356420361	XDQITMCFPPPMBC-VLZMARJMSA-N	380.346	-4.396	0	1	GAAF	
NC(=O)CNC(=O)C1=C[C@H](NS(=O)(=O)c2cccs2)[C@H](O)[C@H](O)C1	2356676624	WCYHHXBCXIOQPM-SBMIAAHKSA-N	375.428	-1.952	0	1	GAAF	
CC(C)=CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	95913586	MVLVZZLLWUAMRM-XROHXPFNSA-N	394.373	-3.239	0	1	GAAF	biogenic,in-vitro
NC1=N[C@]23[C@H](N1)[C@H](COC(=O)NS(=O)(=O)O)N=C(N)N2CCC3(O)O	104939266	JKKCSFJSULZNDN-LBACSGLVSA-N	379.355	-4.418	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(CO)CC[C@H]12	137486108	VGLLGNISLBPZNL-RBUKDIBWSA-N	388.369	-2.085	0	1	GAAF	
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@]3(O)[C@@]1(C)O2	104371334	KFWCNRCQYZWAFT-GZCLWWPOSA-N	398.452	-1.015	0	1	GAAF	in-man
N[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	587224034	LSDVPQUDFQVBMN-WHFBIAKZSA-N	384.374	-1.349	0	1	GAAF	
CN(C)CCNC(=O)c1ccc2nc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[nH]c2c1	61908747	SQGOIUFLGQEHRW-LYYZXLFJSA-N	394.428	-1.631	0	3	GAAF	
CNC(=O)[C@@H]1O[C@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1NC(N)=O	40746996	POEKEDVCVBZGCK-OUTKBXGNSA-N	384.784	-1.437	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	85645427	AMBQHHVBBHTQBF-VNYDXWOQSA-N	390.385	-2.151	0	1	GAAF	biogenic,in-vitro
OCCn1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1	199999349	MGDGEITYWXXDFG-SDBHATRESA-N	392.376	-2.366	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC[C@]2(O)CO	238748090	PMUMTYKKCFIWAK-NJPMDSMTSA-N	392.357	-3.123	0	1	GAAF	
CC(=O)N[C@@H]1C[C@](O)(C(=O)N[C@H](CCS(C)(=O)=O)C(N)=O)C[C@H](O)[C@@H]1O	2356307918	DADAEORYKYWIOG-YNXVLUOKSA-N	395.434	-3.857	0	1	GAAF	
COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O	6482098	GHFSCLVMNYRWQP-XKZLPGLHSA-N	379.369	-1.323	0	1	GAAF	in-vitro
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@@H]1[C@@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2	100898289	KFWCNRCQYZWAFT-GZIVEEDUSA-N	398.452	-1.015	0	1	GAAF	in-vitro
CN(C=O)c1c(O)nc(N)nc1N[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	263621238	XUOKFUXZTMGJBY-RRKCRQDMSA-N	379.266	-1.646	0	1	GAAF	in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@](=O)C[S@@](C)=O	38934619	ZIMCIWWBWLSQCN-HCGIDLGCSA-N	377.444	-2.053	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12	2356431716	CBXLCEGPMWRVQS-AQKGHIFBSA-N	390.341	-2.145	0	1	GAAF	
C[C@@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27643202	JQNGVMLNCIKRNG-MRVPVSSYSA-N	386.386	-2.231	0	1	GAAF	
Cn1nc(N)c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nc(S(C)(=O)=O)nc1c23	49014526	PMLZQXHUAMDIEG-BFAGERDPSA-N	399.389	-2.690	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OC2CCCC2)O[C@H]1[C@H](O)[C@H](O)CO	299852588	VAXOLSSFEVCEDN-XBELCUABSA-N	396.387	-1.579	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	2356406402	VNIXZLMYLWKZLU-UXXLZZKHSA-N	385.325	-2.520	0	1	GAAF	
COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	2356475239	UOASSFRPBORTCT-BEKRQIFDSA-N	387.341	-1.875	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O	66259713	QEAGMRJMUFPDHD-HCZZMEHVSA-N	390.481	-3.349	0	1	GAAF	
COCCN1C(=O)NC(=O)[C@@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)[C@@H]1N	214905200	MDYHRPOMPBGFJC-NWDGAFQWSA-N	384.414	-1.101	0	1	GAAF	
COC[C@H]1O[C@](COC)(O[C@H]2O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356383734	XCYYEVBZSZMCOZ-NUIGEAJRSA-N	384.378	-3.433	0	1	GAAF	
CO[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O)[C@@H]2O)O[C@H](C)[C@H](OC(C)=O)[C@H]1OC	2356478047	QFMCJDANIUEKGZ-QYCUHKBESA-N	380.390	-1.463	0	1	GAAF	
COc1cc([C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356597499	JUYHDXTVLYGGTJ-UDAXSTDGSA-N	376.358	-2.388	0	1	GAAF	
Nc1nc(Cl)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	72110861	WBOGHFBPFZPNBB-UUOKFMHZSA-N	381.669	-1.210	0	1	GAAF	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@@H](O)CO)O1	100776989	RYNMENUEBZLOQZ-YBKTUXEVSA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356839130	AUIJKEIIBKNRPF-CIRFHOKZSA-N	394.496	-1.037	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22059977	QNMMQEFPNFRVFP-FDBSGGBOSA-N	381.407	-2.400	0	1	GAAF	
Cc1c(C(=O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)nnn1Cc1ccccc1	40408651	KCWJBZJDIBXLLS-QVXJJGPISA-N	379.369	-1.408	0	1	GAAF	
COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H](O)[C@@H]2C	59588675	ZDBDOXQETOPICI-OHBUFMAYSA-N	388.413	-1.692	0	1	GAAF	biogenic,in-vitro
COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(=O)ccc2c1OC	2356481287	KNQAVCPQDJOCNS-FWGRZNJNSA-N	384.337	-1.011	0	1	GAAF	
C[C@]1(O)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)[C@H](O)C(O)(O)[C@H]3O)[C@@H]12	2356683519	XFXYMIFVKTXAAW-VDEJCCCZSA-N	380.346	-4.144	0	1	GAAF	
OC[C@H](O)CCCC[C@@H](O)C[C@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	36424755	ABLRAGJKLQYRRX-SXYBGVNISA-N	395.493	-2.402	0	1	GAAF	
CC(=O)O[C@@]1(C)C[C@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	238765499	FLOXQRMTDDOZKF-LCYXRCSISA-N	390.385	-2.008	0	1	GAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NCCOC)[C@H](O)[C@@H]2O1	2356290451	SSLXDPKAXRHQBB-ZZVJUGKHSA-N	375.422	-1.630	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356418409	IBDIFTBEAJHIPD-OYXAZORUSA-N	380.390	-2.766	0	1	GAAF	
CC(C)CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356436767	ZIEQNJFDWXPCBV-HLTNIBMZSA-N	396.389	-3.160	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc21	15043857	VNIXZLMYLWKZLU-OLYGYOMYSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	26184259	MPJKBQQBYUJGPA-PVPNSNEASA-N	381.407	-2.400	0	1	GAAF	
C[C@@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34660471	DRPMMLWYLAPTPK-ZARVLBNBSA-N	383.405	-1.771	0	1	GAAF	endogenous,in-man
Nc1ccn([C@@H]2C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)n1	40786435	PIILJQRMNSOCFD-HAFWLYHUSA-N	387.178	-1.300	0	1	GAAF	biogenic
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(=O)CP(=O)(O)O)[C@H](O)[C@H]1O	53683868	KJNLSEOJEFDELT-REFFQAGNSA-N	389.261	-2.251	0	1	GAAF	in-vivo
CCC[C@@H]1CN[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1	71789770	DKHKYHYYYGYWHY-DTIJIJEMSA-N	392.518	-1.199	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCS[C@@H]1C(N)=O	26247495	OSHUDCVLWZPWEU-NVGCLXPQSA-N	399.517	-1.228	0	1	GAAF	
C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27643209	JQNGVMLNCIKRNG-QMMMGPOBSA-N	386.386	-2.231	0	1	GAAF	
Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1	28642530	XEKXTRJKFKYSSD-IHRRRGAJSA-N	390.444	-1.408	0	1	GAAF	
CC(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C	149742224	UTPHYHSDOXAVFV-RYUDHWBXSA-N	399.496	-1.725	0	1	GAAF	
O=c1[nH]cnc2c1ncn2C(COCP(=O)(O)O)COCP(=O)(O)O	35901193	YVGWJEIWEMANDN-UHFFFAOYSA-N	398.205	-1.036	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)C[C@@H](O)[C@H]12	238735359	SFKKPIKMISYKLY-SQJJMSPMSA-N	392.357	-3.267	0	1	GAAF	
CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](Cn2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28089976	KEQGZBWUEDPRGX-YASUDPGPSA-N	394.432	-1.186	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)O)[C@@H](O)[C@@H]1O	33495088	QMCLXDWCCQCWGE-RULCWPDDSA-N	389.261	-1.686	0	1	GAAF	
CO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@H]2O)[C@H](O)[C@@H]1NC(C)=O	40701074	IGFUZMWSENIJDZ-HCVJWWNWSA-N	396.393	-4.633	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c1OC	85944664	OFPQILBGSKDVRR-YTCQKPKJSA-N	390.385	-1.871	0	1	GAAF	in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cncnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235059	DXYSQNCKWXFDNP-KRCNECGRSA-N	383.361	-3.133	0	1	GAAF	
O=c1nc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2356684819	WLHXBJPMRVOKHX-HRMHMYCGSA-N	376.318	-4.286	0	1	GAAF	
CC(=O)CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356872219	YQMNCLHLUZGQDA-UWVGGRQHSA-N	377.419	-1.424	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H](O)[C@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356616809	GZBWBULYVYCYCC-FNWOTEEBSA-N	396.345	-5.521	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCCN2CCOCC2)[C@H](O)[C@@H]1O	2356854482	RPDQGTCRQKKCEZ-UVLXDEKHSA-N	381.451	-3.137	0	1	GAAF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)CO)C(=O)O	39817272	XVWDJUROVRQKAE-ILXRZTDVSA-N	380.445	-1.268	0	1	GAAF	biogenic
O=C(O)[C@@H]1[C@@H](O)O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)C=C[C@H]12	84154195	ICBIUHGRYOEHGD-MIVMOHNNSA-N	392.357	-3.411	0	1	GAAF	biogenic,in-vitro
NC(=O)c1ccc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2c1	587224474	ZZDHWNISADWZBM-WCBMZHEXSA-N	377.357	-1.034	0	1	GAAF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O	653697132	UTIVUGWIKOLRER-OPMQXOKZSA-N	392.416	-1.093	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@](O)(CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356479987	KZZZOJWMRBMLKD-GHAKCLQISA-N	380.346	-4.636	0	1	GAAF	
C[C@@H]1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	13783808	JNNGEAWILNVFFD-PFNCBCEOSA-N	376.358	-2.239	0	1	GAAF	
COc1cc(C[C@H](O)CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	196654857	QWTMISVEGNNCPH-WKDOMPITSA-N	390.385	-2.222	0	1	GAAF	
CO[C@@H]1[C@H]2OC(=O)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC[C@@H]([C@H]1C)[C@@H]23	2356450682	FVKLTBGACRWXHH-NJYHLGLISA-N	390.385	-2.402	0	1	GAAF	
COc1cc(O)c2c(=O)cc(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc2c1	2356635075	UIKLIOIWCUSJML-SOKJMZBUSA-N	384.337	-1.176	0	1	GAAF	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	2356709363	ZXOFAKATRUWOBW-NOHGZBONSA-N	398.464	-1.371	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34660466	DRPMMLWYLAPTPK-JSYMRTRDSA-N	383.405	-1.771	0	1	GAAF	endogenous,in-man
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257498838	NYSQQJIJJJAWCE-FZMXHXLPSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
CC(C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@@H](O)CO)O1	257537449	RYNMENUEBZLOQZ-KGSIJETNSA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NCCOC)[C@@H](O)[C@H]2O1	2356290449	SSLXDPKAXRHQBB-OBORUHMCSA-N	375.422	-1.630	0	1	GAAF	
CC(=CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12)CO	2356699194	HTDHRCLVWUEXIS-WCXATKCASA-N	381.389	-1.851	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)N[C@H](N)N3C[C@H](OS(=O)(=O)O)[C@H](O)[C@]23N1	2356834788	KEVBXVLIUUKOFI-GRRIOJJXSA-N	381.371	-4.233	0	1	GAAF	
NC(=O)CNC(=O)C1=C[C@H](NS(=O)(=O)c2cccs2)[C@H](O)[C@@H](O)C1	25181340	WCYHHXBCXIOQPM-AUTRQRHGSA-N	375.428	-1.952	0	1	GAAF	biogenic
CC(=O)N1CCN(C(=O)N2CCOCC2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O	25434702	VLIOJCYXLGUMDD-ZIAGYGMSSA-N	381.433	-1.634	0	1	GAAF	biogenic
C[C@H]1N[C@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	26996708	YDNAGMLOLXKHMZ-VUGYMSSZSA-N	397.428	-2.166	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](N(CCCN)C(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	49803708	YLYJDEMHKHOBPL-IINAIABHSA-N	389.409	-3.515	0	1	GAAF	
COC[C@@H]1O[C@@](COC)(O[C@H]2O[C@H](CO)[C@H](OC)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	238769941	XCYYEVBZSZMCOZ-BUGCYWIQSA-N	384.378	-3.433	0	1	GAAF	
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](CC(=O)O)C(=O)O)nn2)[C@H]1O	474610083	ZZUUQEHADGTLDH-DVUZTGMRSA-N	391.333	-2.651	0	1	GAAF	
COCC(=O)N[C@@H]1CCN(C(=O)COC)[C@@H](C(=O)N2CCC[C@H]2C(=O)OC)C1	2356645392	ONJGVPAZFSROER-HZSPNIEDSA-N	399.444	-1.081	0	1	GAAF	
CC(=O)CCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356872218	YQMNCLHLUZGQDA-NXEZZACHSA-N	377.419	-1.424	0	1	GAAF	
CC(C)NC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@H]1C(=O)N(C)CC(N)=O	25196290	QQYDHWQBMLZZCG-SMDDNHRTSA-N	391.432	-1.289	0	1	GAAF	biogenic
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O)C(C)C	149729308	DZOKAHIXJAQRES-DLOVCJGASA-N	385.469	-2.115	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@@H](O)[C@H]12	238749149	MTMCJGRBRGDLOQ-MBCHPVDHSA-N	390.385	-2.151	0	1	GAAF	
COC(=O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@H]2C	2356431024	ZDBDOXQETOPICI-GSCZPGIRSA-N	388.413	-1.692	0	1	GAAF	
C[C@@]1(O)CC[C@]2(O)C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356561856	ILTOGHDHUZGQAX-LZKZZGESSA-N	392.357	-2.980	0	1	GAAF	
O=C1NC(=O)[C@H](Cc2ccc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)N1	2356590456	NUQRFPRDZSVOCX-BVNXLCDLSA-N	382.325	-2.292	0	1	GAAF	
CC(C)C[C@H](NC(=O)C1=C[C@H](NC(=O)C2CCNCC2)[C@H](O)[C@@H](O)C1)C(N)=O	2356833925	JYOWWBBUAHBIJX-VGWMRTNUSA-N	396.488	-1.461	0	1	GAAF	
NCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	28655056	CKXQDXPBEDQIMQ-KGSDTOMSSA-N	393.441	-5.609	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](/C=C\CP(=O)(O)O)C(=O)O	197328939	DDLKXVROBQHLLI-HNGIEESUSA-N	380.294	-3.003	0	1	GAAF	
COc1cc([C@@H](O)[C@@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356597502	JUYHDXTVLYGGTJ-XFAWMHGWSA-N	376.358	-2.388	0	1	GAAF	
COC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)N1	6002473	ZOXJWMJCRUPUQY-MXWKQRLJSA-N	386.405	-1.989	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	12419751	IKUQEFGEUOOPGY-ZWDOSQHSSA-N	384.337	-1.011	0	1	GAAF	in-man
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257498840	NYSQQJIJJJAWCE-SWJRJHPBSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC=C12	2356527860	JUUXJEFDOVFXHJ-PBSMEJLHSA-N	386.353	-2.309	0	1	GAAF	
Nc1ncnc2c([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)n[nH]c12	34173280	IRJBTFARPMCXJX-ZRGSZJDISA-N	384.418	-1.368	0	1	GAAF	in-vitro
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	53295938	RJDOSQYVCVIUIH-APMKQSSJSA-N	388.490	-2.117	0	1	GAAF	
O=C(O)[C@H]1[C@@H]2[C@@H]3C(=O)N(CO)C(=O)[C@H]3[C@H]2[C@@H](C(=O)O)[C@H]2C(=O)N(CO)C(=O)[C@@H]12	253710433	WHNRUIRCQKHADD-FTZSEFCNSA-N	396.308	-3.250	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1OC[C@H](NCc2ccc(S(C)(=O)=O)cc2)[C@H]1O	2356511266	DOEFYKBDWYGMRN-MELADBBJSA-N	378.472	-1.143	0	1	GAAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	2356583917	MTCXQQINVAFZKW-FMSGJZPZSA-N	387.481	-1.192	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O	2356717594	BSLNOSDWGPTRMK-UZYGVZJLSA-N	383.350	-5.252	0	1	GAAF	
CO[C@@H](C(=O)N[C@H]1CC[C@@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	5884811	FVBBTOIQETYGOA-SDNORSGYSA-N	388.461	-1.558	0	1	GAAF	in-vivo
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CCC[C@H](O)CO)[C@@H](O)[C@H]1O	13650108	IFSCNAAUPVZFBR-WHUDRKENSA-N	382.421	-1.731	0	1	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854270	MVLVZZLLWUAMRM-ATQUQDHMSA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
N=c1[nH]c2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587218351	IPGSBFJWDAUYDP-CRCLSJGQSA-N	385.768	-1.326	0	1	GAAF	
C[C@]1(O)CC[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]21C	2356532866	ZVIHKNZXHPDVTM-DLLSRUCKSA-N	390.385	-1.705	0	1	GAAF	
CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	13374266	NTXYRYAVOMIMPH-ACKVJLLBSA-N	388.369	-2.231	0	1	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC[C@@H]2C[C@H]2C[C@@H](O)CO)c1=O	169297010	CDXQYWGGOOTTDZ-ZTYXSZCMSA-N	384.429	-1.271	0	1	GAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NCCOC)[C@@H](O)[C@@H]2O1	2356290448	SSLXDPKAXRHQBB-CWFCOSEVSA-N	375.422	-1.630	0	1	GAAF	
C[C@H](O)[C@@H]1N=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)OC1=O	2356714915	NIMLOKNRDJCYPO-JCROFEDLSA-N	394.344	-2.488	0	1	GAAF	
Nc1nc2c(ncn2COCCO[P@@](=O)(O)OP(=O)(O)O)c(=O)[nH]1	13527401	STXXGSWOWSSPRV-UHFFFAOYSA-N	385.166	-1.098	0	1	GAAF	in-vivo
CC/C=C\CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438699	NVTNXPADRDASMP-ATAMKRITSA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
O=C(O)C[C@@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	257469826	KZKDOIBDOJKQAC-LSBQTZGMSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@H]2O1)N1CCOCC1	2356294232	NWMVUOGNPJWYIH-CTTHAOKLSA-N	399.444	-1.437	0	1	GAAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@H](Oc2cc(O)c3c(=O)oc(CO)cc3c2)O[C@@H]1CO	2356583599	ZPILZKHQFORBSS-MAVRREBHSA-N	384.337	-1.176	0	1	GAAF	
COC(=O)[C@H]1O[C@@H](Oc2cc(O)cc(C[C@@H]3CCC(=O)O3)c2)[C@H](O)[C@@H](O)[C@@H]1O	95626141	SNIRJYJBIJKJEM-WCZUTDFKSA-N	398.364	-1.000	0	1	GAAF	in-man
NCCCCN(CCCN)CCCC[C@]12B3B4B5B6B3B6[C@]1(CCN)B5B1B4B12	197968459	NFRSAESPPQWUTD-LSDHHAIUSA-N	376.569	-2.483	0	1	GAAF	
CC(C)=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356676009	KPQOKZBKDUUWME-JJKIJVRYSA-N	381.389	-1.644	0	1	GAAF	
CC(=O)NC(=O)OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	33830026	FBNNEFYOBAXXOL-IDTAVKCVSA-N	396.360	-1.878	0	1	GAAF	biogenic
Nc1nc(OCCc2cc[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34800914	OBDCLFIHFXHMSJ-SDBHATRESA-N	376.373	-1.030	0	1	GAAF	in-vivo
CC[C@H](C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	40402605	CAROJMQVDXUOOR-HNBAYFOGSA-N	380.405	-1.056	0	1	GAAF	
C[C@@]1(O)C[C@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	70457527	YSIFYNVXJOGADM-AHFJDBLNSA-N	392.357	-3.124	0	1	GAAF	biogenic,in-vitro
C[C@@H]1CN(c2ccc(S(N)(=O)=O)cc2)[C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2C1	618015300	BJVVFDANNCFPQT-OBEQPXDXSA-N	394.457	-1.145	0	1	GAAF	
O=C(O)CCCC(=O)Nc1c(O)nc(O)nc1NC[C@H](O)[C@@H](O)[C@@H](O)CO	2356730124	JLBXWUZVEDHTRN-OKTBNZSVSA-N	390.349	-2.432	0	1	GAAF	
Nc1nc(-c2cnn(CC(=O)O)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13818991	ULAYZWXYKFTLCQ-YPKZDWGUSA-N	391.344	-2.032	0	1	GAAF	
COc1ccc(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	257473059	LILHPDXFNPJEJC-HPCHECBXSA-N	380.371	-1.161	0	1	GAAF	endogenous,in-man
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@@H]12	2356431717	CBXLCEGPMWRVQS-NFMSJCKJSA-N	390.341	-2.145	0	1	GAAF	
CCN(CC)c1nc(N2C[C@@H](N)C[C@@H](N)C2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1	40753927	BWNATIRWZWTLNZ-KPWCQOOUSA-N	378.529	-1.553	0	1	GAAF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	53295945	RJDOSQYVCVIUIH-NNWCWBAJSA-N	388.490	-2.117	0	1	GAAF	
C[C@H](CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	13896421	JQWABENXVMJJMW-VGMNWLOBSA-N	393.418	-1.682	0	1	GAAF	endogenous,in-man
CO[C@H]1C(=O)N2C(C(=O)NCCC(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12	26504770	HBUBMEGGXARHBW-SMDDNHRTSA-N	390.370	-1.994	0	1	GAAF	
C[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	209652920	HBGHHQKWRZUZBM-IRHLDWLSSA-N	392.449	-2.330	0	1	GAAF	
COCC(=O)N1CCN(S(C)(=O)=O)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	5434230	BWHRVEDRZCYCSR-QWRGUYRKSA-N	376.435	-2.500	0	1	GAAF	biogenic
COc1cc(C[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1OC	36464315	OFPQILBGSKDVRR-WLMXIRCBSA-N	390.385	-1.871	0	1	GAAF	
COC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I	48998173	WFWXOSGVJSTSOE-YYNOVJQHSA-N	384.126	-1.114	0	1	GAAF	
NC(=O)CNC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	49089748	SPIRPLRLBKHDNK-YEYVNVMQSA-N	383.321	-4.472	0	1	GAAF	
COc1cc([C@@H](O)[C@@H](CO)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612781	UKYKCLFPJXHNON-PKDUHMPLSA-N	376.358	-2.388	0	1	GAAF	in-man
CO[C@H]1[C@@H](C(=O)O)O[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	95889709	GKFPPCXIBHQRQT-HMZSVCDISA-N	398.317	-3.904	0	1	GAAF	
CC(=O)OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356653648	NTXYRYAVOMIMPH-FHZOHEHISA-N	388.369	-2.231	0	1	GAAF	
CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	35459270	NTXYRYAVOMIMPH-BVVXLYNOSA-N	388.369	-2.231	0	1	GAAF	
OC[C@H]1O[C@H](Cn2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C[C@@H]5O)ncnc32)[C@H](O)[C@@H]1O	101474905	LFAJUSRSNIDJDN-MNPAVFDHSA-N	391.428	-1.121	0	1	GAAF	
CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]1C[C@H]1OC(=O)[C@@H](O)[C@@H]3[C@@H](C)[C@H](O)[C@]4(O)OC[C@]13[C@@H]42	169333626	YJIBLZYQKYKXFP-BRCBDALVSA-N	396.436	-1.071	0	1	GAAF	
CC(C)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857592675	XLLGDESQDODKCI-ZRFIDHNTSA-N	388.406	-1.629	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356479986	KZZZOJWMRBMLKD-AZBXCOKSSA-N	380.346	-4.636	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=O)NS(=O)(=O)O)NC(=N)N3C[C@H](O)C(O)(O)[C@@]23N1	2356722748	OWPNZRSEHXXIHR-GNCACROUSA-N	395.354	-5.028	0	1	GAAF	
O[C@H]1[C@H](NCc2cn(CCCC3CCCCC3)nn2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	101409723	ZYYUJDXQOUDDSU-WKTMMLQWSA-N	384.477	-1.085	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(C(=O)O)=CC[C@H]12	2356665639	AYRQUPRKTDTPEN-JPFKBVKXSA-N	388.325	-2.225	0	1	GAAF	
COC(=O)[C@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]21	2356754081	DKUJPZVAHYXRHF-WREWZLSKSA-N	390.385	-2.497	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@H]1C=C[C@@]2(O)CO	14609893	HPWWQPXTUDMRBI-RKZHLZRDSA-N	390.341	-3.347	0	1	GAAF	endogenous,in-man
C[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@@H](C)[C@@H](O)[C@@H](O)CO	29563506	MCPBBYGGNXSTDA-HMTOXFRRSA-N	394.425	-3.403	0	1	GAAF	
O=C(O)c1cncc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1	73196472	IAYBILYMVHYEBM-BIGJJFBESA-N	382.329	-2.323	0	1	GAAF	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	169343780	RJDOSQYVCVIUIH-UQJMEKPASA-N	388.490	-2.117	0	1	GAAF	
CO[C@H]1O[C@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O	2356609597	HJAFVSGVEKWYCB-NPMQIEPJSA-N	385.366	-5.416	0	1	GAAF	
O=P(O)(O)OC[C@H]1OC[C@H](OP(=O)(O)O)C[C@@H]1OP(=O)(O)O	45338215	CUWBCARTRRVMIX-NGJCXOISSA-N	388.095	-1.160	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H](O)[C@@H]2C	238759823	AMBQHHVBBHTQBF-ZQVCQIDZSA-N	390.385	-2.151	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC=O	2356657450	GUBXYMKIJFOYOA-IKWTUWAXSA-N	390.234	-3.979	0	1	GAAF	
O=c1[nH]c(C(O)O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	34408647	LHKRJRIUNHSFGG-PCWZKHHASA-N	394.233	-3.169	0	1	GAAF	
CO[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](OC)O[C@H]2C(=O)O)[C@H](O)[C@@H]1O	95889711	GKFPPCXIBHQRQT-RCHRRMMZSA-N	398.317	-3.904	0	1	GAAF	
CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@@H](O)CO)O1	100776990	RYNMENUEBZLOQZ-SMODCHCPSA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21	15043841	KZKDOIBDOJKQAC-AHUOCYOLSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CN[C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@H](O)[C@@H]1O)C(C)C	36367990	UNGKXLUOOPZBCE-NIFZNCRKSA-N	382.461	-1.838	0	1	GAAF	biogenic
Cc1cc(=O)c2c(C(=O)O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2o1	85882337	YXPDWQIPHUQHKB-GQJXAQPLSA-N	382.321	-1.022	0	1	GAAF	in-man
CCOC(=O)CCNC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	95576516	OMVKACJPWBOYOZ-QJPTWQEYSA-N	384.389	-1.254	0	1	GAAF	
CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)C[C@@H](O)[C@]12O	238758153	IPTRSKQQZMUJQM-AEKJLLHFSA-N	378.374	-3.074	0	1	GAAF	
C[C@]1(O)CC[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356677692	VLCHQFXSBHIBRV-OZPZOPFMSA-N	376.358	-2.095	0	1	GAAF	
CCCC[C@@H](N)C(=O)N[C@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	40737416	XEYNCADKPLJXCI-JTWDXLDISA-N	399.404	-3.357	0	1	GAAF	
C[C@]1(O)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@H]2C[C@H]1O	257590908	WAXHVHOTAZULHY-XZMJMIPLSA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
COc1cc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1OC	261192413	ZQSHPWNKSZDOEK-BAAFINEZSA-N	387.341	-1.666	0	1	GAAF	
Cc1cn([C@@H]2O[C@@]3(COP(=O)(O)O)CN(C)O[C@@H]2[C@@H]3O)c(=O)nc1N	263620791	NFVTVBMMWKQGEV-UJYYTQATSA-N	378.278	-1.883	0	1	GAAF	in-vitro
Nc1ncnc2c1c(C(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	1857550673	SSATVZDZRHXOIT-BBBNYMBOSA-N	396.332	-1.815	0	1	GAAF	
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@H]2[C@H]1O	2356289023	OHUIPXWGGGSARE-XYTFPVCRSA-N	376.475	-1.083	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCCN2CCOCC2)[C@@H](O)[C@@H]1O	2356854485	RPDQGTCRQKKCEZ-ZMJPVWNMSA-N	381.451	-3.137	0	1	GAAF	
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]21	9213053	JNNGEAWILNVFFD-YMKDGLRQSA-N	376.358	-2.239	0	1	GAAF	in-vitro
NCCCC[C@H](N)CN[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O	103266679	SYDXHOVAQFCSSQ-XOJWCFNFSA-N	376.498	-2.875	0	1	GAAF	
COc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	169322465	IZQWEFJDVZKFEU-KQYNXXCUSA-N	377.250	-1.854	0	1	GAAF	
CC(C)CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238774681	ZIEQNJFDWXPCBV-XROHXPFNSA-N	396.389	-3.160	0	1	GAAF	
OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](O)[C@@H](O)[C@@](O)(CO3)[C@@H]24)[C@H](O)[C@@H](O)[C@@H]1O	255280224	XDQITMCFPPPMBC-TUANDBMESA-N	380.346	-4.396	0	1	GAAF	
NS(=O)(=O)O[C@@H]1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	299837987	TWZVGIAZMOMKML-JQRWTQJCSA-N	392.408	-4.590	0	1	GAAF	
COc1cc(C=CC(=O)OC[C@@H]2OC(=O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O	2356345404	PYUYAAQFJLICNF-AEAUEXCSSA-N	384.337	-1.026	0	1	GAAF	
COc1cc(C=CC(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356573025	XRKBRPFTFKKHEF-GNXUOLQESA-N	386.353	-1.234	0	1	GAAF	
OC[C@@H]1O[C@H](NC2=N[C@@H]3[C@H](C[C@H](O)[C@H](O)[C@]3(O)CO)O2)[C@H](O)[C@H](O)[C@H]1O	2356703598	LJPOWNOEEILHSJ-BGXNNLOMSA-N	380.350	-5.652	0	1	GAAF	
O=S(=O)(O)OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	197426708	VVFRWVFQDDWNCV-HMUNZLOLSA-N	382.343	-2.110	0	1	GAAF	
COc1cc(C=CC(=O)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H](O)C(=O)O)ccc1O	2356389157	JZRAOXRUPYISEN-CRWXNKLISA-N	386.309	-1.422	0	1	GAAF	
NC(=O)[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	38321186	ZXGVABSYNHDYMU-UUOKFMHZSA-N	390.249	-2.398	0	1	GAAF	
COc1cc(C=CC(=O)OC[C@@H]2OC(=O)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O	2356345407	PYUYAAQFJLICNF-VCOSZWKGSA-N	384.337	-1.026	0	1	GAAF	
C[C@H](NCCN[C@@H](CCCCNC(=O)C[C@@H](O)C(=O)O)C(=O)O)C(=O)O	23352885	WLQOWIYGAYASCA-GARJFASQSA-N	377.394	-1.786	0	1	GAAF	biogenic
C[C@@]1(O)C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	137607030	YSIFYNVXJOGADM-UEXNDVDOSA-N	392.357	-3.124	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	257501606	OFPQILBGSKDVRR-NHYRMVICSA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
O=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccnnc1	1772654877	DJRZIPMZPWPWFS-CLCXKQKWSA-N	398.375	-1.007	0	1	GAAF	
COCC(=O)N1CCN(S(C)(=O)=O)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	2356316618	BWHRVEDRZCYCSR-WDEREUQCSA-N	376.435	-2.500	0	1	GAAF	
CC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1	28827206	IMYDGHDXBTZXOP-ZGOQAQPGSA-N	378.389	-1.530	0	1	GAAF	
CC[C@H](C)[C@@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O	72134833	PRTNIVYIQVMFCA-PNZDUSFFSA-N	395.420	-1.777	0	3	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C/[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	14709554	YNKCTZQHSHSLNN-UUACZFCKSA-N	379.377	-1.938	0	1	GAAF	in-vitro
CC1=C2C=C[C@@]34CO[C@]5(C)[C@@H](OC(=O)C[C@@]53O)[C@H](O)[C@@H]4[C@@]2(C)[C@H](O)[C@@H](O)[C@H]1O	238739604	NVSKOPOJFIHRFD-KBFGOOKOSA-N	394.420	-1.212	0	1	GAAF	
CO[C@@H](O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	2356451053	SAJHQVLFIJLYPM-YEILYHILSA-N	392.401	-2.359	0	1	GAAF	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	53295942	RJDOSQYVCVIUIH-ZMKGGQPVSA-N	388.490	-2.117	0	1	GAAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	586890192	NRCONNFICYITQB-KBPBESRZSA-N	378.385	-1.208	0	1	GAAF	
CCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356401925	UEJRJWDCFDAXKG-DPLLJSFWSA-N	380.390	-2.768	0	1	GAAF	
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2C(=O)[C@H]3[C@H](C(=O)[C@@H]12)[C@@H](C(=O)OC)[C@@H]3C(=O)OC	17191326	ABROGWXICUPYEM-ANGNIPAASA-N	396.348	-1.213	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356586264	SFLYHLDZSLIEMY-GWKIAGMKSA-N	394.417	-2.378	0	1	GAAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(=O)N3CCN(C)CC3)S[C@H]12	27422897	XGKLHKHBARLOQB-AKWBHNSASA-N	398.485	-1.100	0	1	GAAF	
Nc1c(C(=O)N[C@@H](CN(O)N=O)C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	103104183	WTMSFIAIHBVRDO-LJRSMJOYSA-N	390.309	-3.368	0	1	GAAF	
CCCc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	27435125	BRUTXTPUNYEJLI-QJOGRAMQSA-N	390.289	-1.199	0	1	GAAF	
C[C@H]1C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	238745340	YQLBRAQABHCUCV-XLVAKVDESA-N	376.358	-2.239	0	1	GAAF	
NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	3938004	DMXIHKQKBYZIHM-YJMZUNRSSA-N	388.178	-1.514	0	1	GAAF	in-vivo
Nc1ccn([C@@H]2C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	29395209	PIILJQRMNSOCFD-JKMUOGBPSA-N	387.178	-1.300	0	1	GAAF	biogenic
O=C(O)C1=CO[C@@H](O[C@H]2[C@H](CO)O[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	238768763	FAVCXKNCYCJJAL-LMXVSGMGSA-N	390.341	-3.347	0	1	GAAF	
CO[C@@H]1[C@@H](CO[P@](C)(=O)O)O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@@H]1O	96095215	XQBYBFCNUWKQIE-WOUKDFQISA-N	389.305	-1.183	0	1	GAAF	in-vitro
COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O	96095520	YUYKJMHSFWBZQK-ZUGZNCKXSA-N	393.433	-1.234	0	1	GAAF	in-vitro
Cc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)N[C@H](C)C(N)=O)C[C@H](O)[C@@H]2O)cc1	2356311492	WAMZAAPPQRAFQQ-KVMUJYOVSA-N	379.413	-1.670	0	1	GAAF	
CCCCCCO[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	85866242	LOVPBJMHVBJKQS-MQEMNNICSA-N	396.433	-2.154	0	1	GAAF	in-man
CC(C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@](CO)([C@H](O)CO)O1	257537451	RYNMENUEBZLOQZ-WBXIKOGXSA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
NCC(=O)NS(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	299869920	VQWQSTORRKMZMZ-JJNLEZRASA-N	387.378	-3.568	0	1	GAAF	
C[C@@H]1CC(=O)[C@H]2[C@H](CC(=O)O)CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356354164	GOUKNTWZECJCMH-RZAWXEQJSA-N	390.385	-1.909	0	1	GAAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O	29345401	SRTYXIOHCTZURC-BQUSMCMVSA-N	388.421	-2.152	0	1	GAAF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CNC(=O)C[C@@]3(C)C[C@H](O)CN3)O2)c(O)nc1=O	253636470	QQJZDXXMFYEMRX-KRONUBCYSA-N	382.417	-1.475	0	1	GAAF	
C[C@@H](N)C(=O)NCC(=O)NCCCCCCO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	29561605	PSPRWHOGKOTIMH-ZXOPOMJSSA-N	391.465	-2.030	0	1	GAAF	
CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCOCC2)[C@@H](O)[C@@H]1O	40943592	YAYTVVTUAMFUSD-RZGXBDKHSA-N	398.807	-1.001	0	1	GAAF	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](CO)([C@H](O)CO)O1	238771566	RYNMENUEBZLOQZ-IWLBLEFSSA-N	382.406	-3.155	0	1	GAAF	
C[C@@H]1O[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@H](O)[C@@H](O)[C@H]1O	299808633	YCZONSIVFKHKFG-YMPNPVIOSA-N	378.382	-4.041	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O	26251552	OVYQMQODNFVEQN-IHRRRGAJSA-N	381.477	-1.138	0	1	GAAF	
CC[C@@H]1C[C@@H](NC(=O)[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1	238766960	CWPMAVJRTHPUNS-ALWCDEOBSA-N	392.518	-1.042	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC=C12	2356527861	JUUXJEFDOVFXHJ-PVCLPGERSA-N	386.353	-2.309	0	1	GAAF	
COc1cc2oc(=O)ccc2c(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356604466	VVZGWJFMILUWOO-FWGRZNJNSA-N	384.337	-1.011	0	1	GAAF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](O)[C@H](O)[C@H](O)[C@@]12O	2356718005	INUVSUQIYBWKRN-KAWPLUBISA-N	380.346	-4.493	0	1	GAAF	
COCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@H]1O	2356765049	KKCYLYIWNQWYCA-KLUNEYRZSA-N	387.433	-1.533	0	1	GAAF	
Nc1ncnc2c([C@@H]3N[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]3O)c[nH]c12	35974049	JRAXJFBRKJWNNL-LTJUXULDSA-N	382.446	-1.190	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](/C=C\CP(=O)(O)O)C(=O)O	85552899	BMFVTRZNBFRUMH-KPFVRPAQSA-N	381.278	-2.404	0	1	GAAF	
CCCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356658407	RFTVPISLSLSNJX-VICCEGCOSA-N	396.433	-2.152	0	1	GAAF	
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)O	2356703560	KAFOIVJDVSZUMD-GARJFASQSA-N	387.437	-2.055	0	1	GAAF	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)O	95558678	DNVPRVJXKWSYMH-STQMWFEESA-N	384.433	-1.155	0	1	GAAF	
C[C@]1(O)c2cccc(O)c2C(=O)C[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356712798	OUJUSXTWROPUKU-RDHDZUQNSA-N	384.381	-1.381	0	1	GAAF	
C[C@@H]1[C@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356834288	KAEREVFDKQZLLX-RKAVXSQVSA-N	392.357	-3.941	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)C[C@@H](O)[C@H]12	238762618	MTMCJGRBRGDLOQ-SVVFUJBOSA-N	390.385	-2.151	0	1	GAAF	
C[C@@H]1CC(=O)[C@H]2[C@@H](CC(=O)O)CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356354162	GOUKNTWZECJCMH-BWTUGRPPSA-N	390.385	-1.909	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	64633921	IXWNIYCPCRHGAE-DFCCJNKBSA-N	383.350	-5.253	0	1	GAAF	in-vitro
O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)CO1	85917084	ZNBBYALXAQXHJE-ROIZKKJBSA-N	398.364	-1.382	0	1	GAAF	in-man
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257441914	IBDIFTBEAJHIPD-WGKVNLIUSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
CC[C@H](C)[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	2356730161	LKACSKJPTFSBHR-OPDFLTKYSA-N	387.481	-1.192	0	1	GAAF	
COC1=CC(=O)N(C)[C@@H](O)[C@@]1(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(N)=O	2356858472	TUGUXROTUBROTM-MWRPRNNGSA-N	378.334	-4.652	0	1	GAAF	
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1CNCCS(=O)(=O)O	40165383	XMIFBEZRFMTGRL-PKIKSRDPSA-N	397.431	-2.505	0	1	GAAF	endogenous,in-man
COCC(=O)N[C@@H]1CCN(C(=O)COC)[C@H](C(=O)N2CCC[C@@H]2C(=O)OC)C1	25178440	ONJGVPAZFSROER-MCIONIFRSA-N	399.444	-1.081	0	1	GAAF	biogenic
OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356486903	ILFYXIFDFPMSPU-USBOZFLPSA-N	386.350	-5.381	0	1	GAAF	
CO[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1OCc1ccccc1	2356619763	STEUNQVYORPSTK-FGHRBXFKSA-N	386.397	-1.240	0	1	GAAF	
CCCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356658406	RFTVPISLSLSNJX-SDEHUREGSA-N	396.433	-2.152	0	1	GAAF	
NCCNC(=O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	19362769	NXDGOVLMLAOEFZ-NWDGAFQWSA-N	388.421	-1.770	0	1	GAAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	39832947	MTCXQQINVAFZKW-MNXVOIDGSA-N	387.481	-1.192	0	1	GAAF	biogenic
CC(=O)[C@](O)(C(=O)c1ccc2c(O)nc(O)nc2n1)[C@@](O)(C(C)=O)[C@@H](C)O	587562003	ZRKXSBQBSUTJTF-KFODQRMKSA-N	379.325	-1.360	0	1	GAAF	
C[C@@]1(O)CC[C@@]2(O)C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356561857	ILTOGHDHUZGQAX-QPDPXKPLSA-N	392.357	-2.980	0	1	GAAF	
COc1cc([C@H](O)[C@H](O)CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95911804	HRBNSHFVPHXBNS-VYHCSFOGSA-N	376.358	-2.740	0	1	GAAF	biogenic,in-vitro
O=C(NC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95920736	YLSASLPOLFYUDU-BZNQNGANSA-N	394.302	-1.055	0	1	GAAF	in-vitro
CO[C@@]12C[C@]3(C)O[C@@H](O1)[C@]1(CO)[C@@H]2C[C@@]31O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356353350	MSPXCTHETPQCIC-DGBLZAOESA-N	390.385	-2.568	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)NC(=N)N3C[C@H](OS(=O)(=O)O)[C@H](O)[C@@]23N1	2356811553	BFDNPPUGEPOHCK-IONVMGCASA-N	379.355	-3.541	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21	13460068	VNIXZLMYLWKZLU-GMBNDVMISA-N	385.325	-2.520	0	1	GAAF	in-man
COCC(=O)N[C@@H]1CCN(C(=O)COC)[C@@H](C(=O)N2CCC[C@@H]2C(=O)OC)C1	25178423	ONJGVPAZFSROER-MGPQQGTHSA-N	399.444	-1.081	0	1	GAAF	biogenic
CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	48015812	ZSKBUUXHFBEFIJ-KQYNXXCUSA-N	377.250	-2.110	0	1	GAAF	in-vitro
CN(CC(=O)O)NC(=O)C[C@H](CCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1	206718146	PJGQEAWARKRSLC-ZFWWWQNUSA-N	395.460	-1.077	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O	238775224	HRPGHCKERKQRIU-VIMOYUBOSA-N	383.398	-5.685	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	257590901	WAXHVHOTAZULHY-BYMWGHTISA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
Cc1cc(=O)c2c(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1	2356414554	YXPDWQIPHUQHKB-DHWSYENGSA-N	382.321	-1.022	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2o1	14490885	YXPDWQIPHUQHKB-NOSJPKONSA-N	382.321	-1.022	0	1	GAAF	endogenous,in-man
CN[C@@H](O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O	98209235	NBDRJSHPMIOFTH-REKNECKOSA-N	397.277	-2.907	0	1	GAAF	in-vitro
C[C@@]1(O)[C@H](O)[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356421262	DCMBJUSPXCDZSO-JGVFRUAJSA-N	380.346	-4.493	0	1	GAAF	
N[C@H](CCCCN[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)C1=O)C(=O)O	2356664605	BZFCRRVQZCIOBA-LPZLMQDUSA-N	386.294	-2.717	0	1	GAAF	
CNC[C@H]1CC[C@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](N(C)C(=O)CN)[C@@H]2O)O1	238740653	NEFDRWXEVITQMN-YKMJUCIZSA-N	389.497	-2.684	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1	33743564	PCSOEBJVEXYHFX-NOSGZIGASA-N	386.449	-1.775	0	1	GAAF	biogenic
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356418410	IBDIFTBEAJHIPD-WPUMOJKTSA-N	380.390	-2.766	0	1	GAAF	
CC(=O)OC[C@@H]1C[C@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356657879	WULASHYSJRHJKR-WBMNKQSUSA-N	390.385	-2.151	0	1	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)[C@H](N)Cc3cccnc3)O2)c(=O)[nH]c1=O	61922268	MUXNSQPFVXUFGR-LXTVHRRPSA-N	389.412	-1.425	0	3	GAAF	
C[C@@H](N)C(=O)NCC(=O)NCCCCCCO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	29561615	PSPRWHOGKOTIMH-CHFZEGSISA-N	391.465	-2.030	0	1	GAAF	
Nc1nnnc2c1ncn2[C@@H](CO)O[C@@H](CO)CSCC[C@@H](N)C(=O)O	169318012	MWNTYYPXRURELT-DJLDLDEBSA-N	387.422	-1.793	0	1	GAAF	
CO[C@@]1(NC(=O)[C@H](N)CC(=O)CC[C@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	238757854	KJURKGLESSCVCL-SXMVTHIZSA-N	396.378	-3.431	0	1	GAAF	
N[C@H](CSCSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O)C(=O)O	2356525130	KPIYPBRWHJRQMW-RNJXMRFFSA-N	383.448	-1.416	0	1	GAAF	
COc1cccc2cc3c(nc12)[C@@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)NCC3	963072275	YFHCPAYYYRQGJZ-DEICHXMPSA-N	378.381	-1.256	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356444913	NVTNXPADRDASMP-VSJPSYEISA-N	394.417	-2.378	0	1	GAAF	
CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12	2356646266	WEXQOMZVOZSANG-HSPIXPAXSA-N	390.385	-2.008	0	1	GAAF	
NCCCC[C@H](N)CN[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](O)[C@@H](O)CO2)[C@H](O)[C@H]1O	103266688	SYDXHOVAQFCSSQ-KBHBYMSZSA-N	376.498	-2.875	0	1	GAAF	
C[C@H](O)[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	238778520	MYQCQYWRQBLOTC-YDYVGBNJSA-N	376.358	-2.397	0	1	GAAF	
CC=C1COC(=O)C[C@H]1C(=CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	2356319656	UNMROXLMZHPDPY-PIHFKMNKSA-N	388.369	-1.631	0	1	GAAF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2S1(=O)=O	27425249	KWYXKGHAAVGABL-NJBDSQKTSA-N	381.410	-1.000	0	1	GAAF	
CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	2356495563	VYRAJOITMBSQSE-WCXATKCASA-N	381.389	-1.851	0	1	GAAF	
Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C1=NC(=O)NC(=O)[C@@H]1N2	1532812	UTKDOUCGQVLJIN-XJFOESAGSA-N	378.385	-1.373	0	1	GAAF	in-vitro
COC(=O)[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O	169317500	FSZHJMUURRPKMD-XVMARJQXSA-N	382.110	-1.037	0	1	GAAF	
CCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]([C@H](O)CN)[C@H](N)[C@H](O)CO	2356456215	VHNGEMFBXNSVGJ-RLCFVZMQSA-N	397.425	-5.295	0	1	GAAF	
OCCc1ccc(OC(CO)CO)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356509749	ZFMRPCNOWYWWMN-ALYAQQCSSA-N	390.385	-2.868	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1OC2=C[C@@](C(=O)O)([C@H](O)C(=O)O)O[C@H]2[C@H]1O	28227314	IAPZXUKYTCQQFE-ADQVLUEFSA-N	379.285	-2.150	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	257588235	VYRAJOITMBSQSE-AOXOHIEXSA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
OC[C@H]1O[C@H](O[C@@H]2O[C@H]3C[C@H]4[C@H](O)[C@H](O)[C@](O)(CO3)[C@H]24)[C@@H](O)[C@H](O)[C@H]1O	2356420362	XDQITMCFPPPMBC-ZCONRBAWSA-N	380.346	-4.396	0	1	GAAF	
CC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356454195	BZSUBLJAJWNODC-VANNOALNSA-N	390.385	-1.864	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1CC[C@@]2(O)CO	2356629053	PMUMTYKKCFIWAK-HGXHLNDESA-N	392.357	-3.123	0	1	GAAF	
CC[n+]1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	49110352	ZWNDOYOXSQFHTA-FCKMSMMTSA-O	392.285	-2.657	0	1	GAAF	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(=O)O[C@@]1(C)CCC(=O)O	238775705	KMOSPRQCWLIEEG-XJHOITHVSA-N	392.401	-1.232	0	1	GAAF	
O=C1N=C(c2ccc(C(F)(F)F)cc2)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	1857555346	GIBPYPIHYHBLSM-QEGBUVANSA-N	376.287	-1.248	0	1	GAAF	
CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O	1857656572	WZROZUPFCCVDFF-IQVWLFHZSA-N	388.417	-1.362	0	1	GAAF	
O=c1nc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356684821	WLHXBJPMRVOKHX-SDSPFYSVSA-N	376.318	-4.286	0	1	GAAF	
CNCc1cn(C[C@@H]2O[C@H](CC(=O)NCc3cccnc3)[C@H](O)[C@H]2O)nn1	2356856164	RXZPZJQPGDKTHY-OHFALNGGSA-N	376.417	-1.412	0	1	GAAF	
CO[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	6036928	WVXCVWNSJUNIRQ-NIGIQTOFSA-N	378.491	-1.229	0	1	GAAF	in-vitro
C[C@H]1O[C@@H]([C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	6488790	KUCHJUZRDGYEDY-HRNUQJICSA-N	384.385	-2.299	0	1	GAAF	in-vitro
NC(=O)C[C@H](NC(=O)C1=C[C@H](NC(=O)[C@@H]2CCCN2)[C@@H](O)[C@@H](O)C1)C(N)=O	25428785	IKHLGVBSDNCERW-CCJOIDDDSA-N	383.405	-3.879	0	1	GAAF	biogenic
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	39830281	PNAOVYHADQRJQU-GUBZILKMSA-N	387.418	-1.872	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(N)ncnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235805	UVFYHWMWIPHQCF-OYERHUSUSA-N	398.376	-3.551	0	1	GAAF	
COc1ccc([C@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356430405	UBFSPQXFYOBOKD-ZANPGKBJSA-N	390.385	-2.085	0	1	GAAF	
CC[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480801	RQDSCOMPNVFHRV-IOSQFIICSA-N	386.353	-1.158	0	1	GAAF	
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	27179695	WJBPJRQXOSAHGY-NFOTXUCKSA-N	389.368	-1.872	0	1	GAAF	
N=C(N)CCNC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	49125855	PLLRYWJNYLNAQK-INBBKXASSA-N	395.376	-3.026	0	1	GAAF	
COC(=O)c1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	82150602	RDCDSHXCGVLPKR-YGEZULPYSA-N	384.341	-2.288	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H](CO)O[C@@H](CO)CSCC[C@@H](N)C(=O)O	169318013	PNZZJNIWDBJVFL-DJLDLDEBSA-N	387.422	-1.793	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356389913	KZKDOIBDOJKQAC-QENNZHHHSA-N	385.325	-2.520	0	1	GAAF	
CC(=O)O[C@@H]1C[C@@](C)(O)[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356646267	WEXQOMZVOZSANG-REPGBFEASA-N	390.385	-2.008	0	1	GAAF	
COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)[C@@H]2CCCN2)[C@@H](O)[C@H](O)C1)C(C)C	2356832608	ICFVERZGOYVFHX-VQJWOFKYSA-N	383.445	-1.411	0	1	GAAF	
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1	2356343505	QIZONDXKUQRKHI-OOZYFLPDSA-N	388.277	-1.519	0	1	GAAF	
C[C@@H]1C[C@@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356406796	HEMJJAMBCLSDOJ-BFBZWEPMSA-N	376.358	-2.912	0	1	GAAF	
O=C(O)[C@H]1O[C@H](O[C@H](CO)[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356540610	DMKJXRLRPWAHAN-KPDVSDFYSA-N	386.306	-5.944	0	1	GAAF	
C[C@]1(O)CC[C@@]2(O)C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356561854	ILTOGHDHUZGQAX-JSVHJNILSA-N	392.357	-2.980	0	1	GAAF	
C[C@@H]1O[C@H](NCCNCCN[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	254135387	OOMPMWCWOVUHFP-CVERSKHUSA-N	395.453	-4.590	0	1	GAAF	
O=S(=O)(O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O	1772620404	NVJSPLULSKCIAS-RKQHYHRCSA-N	387.370	-1.255	0	1	GAAF	
COc1ccc(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	2356345183	LILHPDXFNPJEJC-BJJPWKGXSA-N	380.371	-1.161	0	1	GAAF	
N[C@H](CCSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@H]1O)C(=O)O	3650096	VNPWVMVYUSNFAW-NPLZWRLCSA-N	385.402	-1.726	0	1	GAAF	biogenic
COCCO[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	58650837	KIDCHLZJMPQNHC-DNRKLUKYSA-N	396.289	-1.756	0	1	GAAF	in-vitro
CC(=O)N1CCN(C(=O)N2CCOCC2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O	25434703	VLIOJCYXLGUMDD-KGLIPLIRSA-N	381.433	-1.634	0	1	GAAF	biogenic
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	49015106	LMXOHSDXUQEUSF-XECJCTFXSA-N	381.393	-2.063	0	1	GAAF	in-vitro
CN(C)c1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1	66077544	MFAJIHQJTZXQMR-QTCBLRKYSA-N	390.404	-2.402	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@]12O	95919034	KKGHSVKNCUMEEN-XKUHUSTMSA-N	390.341	-3.203	0	1	GAAF	biogenic,in-vitro
CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]23[C@@H]1[C@@H](O)[C@@H]4O	33829902	MPQORNIUTLCOCZ-GCJYRNIXSA-N	396.392	-1.588	0	1	GAAF	biogenic,in-vitro
CO[P@](=O)(O)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	49089997	LLFNFFAUNOESOH-RMEKTUJTSA-N	375.278	-1.013	0	1	GAAF	
NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCc1ccccc1	49785628	FYPZPTBKWZOQNC-STQMWFEESA-N	380.401	-2.825	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CO	62235065	VYRAJOITMBSQSE-MXMMNVCWSA-N	381.389	-1.851	0	1	GAAF	in-man
OC[C@H]1O[C@@H](Cn2cnc3c(N[C@H]4C[C@H]5C[C@H]4C[C@H]5O)ncnc32)[C@H](O)[C@@H]1O	299847508	LFAJUSRSNIDJDN-DKDBPWCXSA-N	391.428	-1.121	0	1	GAAF	
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@H]1[C@H]32	2356383171	CBJQHEXYAGMGOB-MVJHVBDPSA-N	384.337	-1.657	0	1	GAAF	
COCC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C(=O)N[C@@H]1CCCNC1=O	25429518	FUWZQDFHELZDFM-MNOVXSKESA-N	376.435	-2.500	0	1	GAAF	biogenic
NCC(=O)N1CCN(C(=O)c2cccs2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O	25431036	IBSRTYHLMCXCBS-NEPJUHHUSA-N	393.469	-1.245	0	1	GAAF	biogenic
CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	27421837	DEDGWGRBYGQEIJ-XRRVDJEJSA-N	375.422	-1.094	0	1	GAAF	
Cn1nnc2c(C(=O)NCCCN(CCCN)CCCCN)ncn2c1=O	29252372	RTKMCIHOSOZHKF-UHFFFAOYSA-N	379.469	-1.667	0	1	GAAF	
CC[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59205648	RQDSCOMPNVFHRV-ILMOZJESSA-N	386.353	-1.158	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)C(=O)C[C@@H]12	2356462986	LPOVXLVQNSEZGE-AZWJEGQVSA-N	388.369	-1.943	0	1	GAAF	
OC[C@@H]1O[C@H](NC2=N[C@@H]3[C@H](C[C@H](O)[C@H](O)[C@]3(O)CO)O2)[C@H](O)[C@@H](O)[C@H]1O	2356703600	LJPOWNOEEILHSJ-LATQSGFRSA-N	380.350	-5.652	0	1	GAAF	
N=c1[nH]c2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587218354	IPGSBFJWDAUYDP-WHFBIAKZSA-N	385.768	-1.326	0	1	GAAF	
COc1cc(C=CC(=O)O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O)ccc1O	2356389159	JZRAOXRUPYISEN-MQYQWHSLSA-N	386.309	-1.422	0	1	GAAF	
COc1cc([C@@H](CO)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356409256	CYJJOAKBAPSJOW-RCLBLLGDSA-N	390.385	-1.698	0	1	GAAF	
COc1cc(Cl)c2c(c1)O[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356647368	KBVVPFFIPFKXPL-NFWBJVGKSA-N	391.760	-1.178	0	1	GAAF	
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	34825998	JNNGEAWILNVFFD-RIWCBKHSSA-N	376.358	-2.239	0	1	GAAF	in-vitro
Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2OCCON)c(=O)[nH]c1=O	48015766	JDSWLJMCXJILRI-TURQNECASA-N	397.277	-2.512	0	1	GAAF	in-vitro
O=C(O)[C@]1(OP(=O)(O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1	136560918	BNYGJJDTTAUJHL-HXUQBWEZSA-N	398.150	-3.143	0	1	GAAF	
CC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	238733745	BZSUBLJAJWNODC-PQHXBZKCSA-N	390.385	-1.864	0	1	GAAF	
COc1cc([C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)ccc1O	257621027	XIMYPIWCALSSQZ-YURBCNEZSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
C[C@H]1O[C@@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@@H](O)[C@@H](O)[C@@H]1O	29554197	KCABXNHWRVZDFA-QCAZCHCXSA-N	391.465	-1.900	0	1	GAAF	
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](NC(N)=O)C[C@H]1OC	238737220	GIGSMCDMPGINGX-RMSBITAGSA-N	375.470	-2.044	0	1	GAAF	
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H]1[C@@H]32	238774925	CBJQHEXYAGMGOB-NVDWQAJTSA-N	384.337	-1.657	0	1	GAAF	
C[C@H](O)[C@H](C)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14916911	IXOASERJLNPXSS-CJGDWPJOSA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@](=O)(O)C(F)F)[C@@H](O)[C@H]2O)c(=O)[nH]1	48999570	XVLNYMSWVRTVNF-BDXYJKHTSA-N	397.231	-1.254	0	1	GAAF	
CO[C@@H]1O[C@H](CNC(=O)[C@H](NC(C)=O)C(C)(C)SN=O)[C@H](O)[C@@H](O)[C@H]1O	253850645	FVEUNAGIJBHIRS-VCVVBWPESA-N	395.434	-1.746	0	1	GAAF	
CO[C@H]1[C@H](O)[C@@H](O[C@H](C)[C@H](O)c2cnc3[nH]c(=N)nc(O)c3n2)O[C@@H](C)[C@H]1O	2356714980	BPYVAMUCYHHHRM-OULXXJTOSA-N	397.388	-1.542	0	1	GAAF	
NCC(=O)NCC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	61945102	GUOOQUGHVNQYJI-UISLRAPISA-N	380.365	-3.781	0	3	GAAF	
COc1nc(O)c2ncn([C@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	40496490	TWJSGLFKFKMPGI-WDHZHIADSA-N	378.234	-1.731	0	1	GAAF	
Cc1n[nH]c(=S)n(NC(=O)CC(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O	100437401	QRBFZPHUDPQXLW-UHFFFAOYSA-N	384.403	-1.237	0	1	GAAF	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(O)nc(S)nc2[nH]1)C(=O)O	587223317	KLTBJCFIUGMJCL-RFZPGFLSSA-N	384.374	-1.349	0	1	GAAF	
O=c1nc(O)c(-n2cc(-c3ccccc3)nn2)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857646141	RGNVESDODNEZJV-IXYNUQLISA-N	387.352	-1.192	0	1	GAAF	
O=c1nc(O)ccn1[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	2356787363	UUYNQEHFUZEDFS-JMECYWLZSA-N	376.318	-3.976	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1CC[C@]2(C)O	263591888	XBGJTRDIWPEIMG-CYNNTNJSSA-N	390.385	-2.007	0	3	GAAF	
O=C(Nc1ccc2ccccc2c1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	39107492	WDRIXCWRSIXUDT-VPKNTQAGSA-N	376.365	-1.306	0	1	GAAF	in-vitro
NCCCC[C@H](N)C(=O)N[C@@H]1C[C@H](N)[C@@]2(C[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O	103265916	QNIAMYKFCBYJEL-ZJSDPXESSA-N	376.454	-3.739	0	1	GAAF	
CC(=O)O[C@H]1C[C@](C)(O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12	238774046	WEXQOMZVOZSANG-JHMHQZMGSA-N	390.385	-2.008	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc21	13460062	VNIXZLMYLWKZLU-VHNXATASSA-N	385.325	-2.520	0	1	GAAF	in-man
CC(=O)O[C@@]1(C)CC[C@@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	238743934	BZSUBLJAJWNODC-RAXRNLQASA-N	390.385	-1.864	0	1	GAAF	
O=C(c1ccco1)[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356416138	JUSNPEIMAGBZAO-DYVAFSBASA-N	390.341	-3.232	0	1	GAAF	
C/C(=C/CNc1ncnc2[nH]cnc12)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1529652	UUPDCCPAOMDMPT-LKWBSRTESA-N	381.389	-1.472	0	1	GAAF	
CC(C)[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CC(=O)O)C(=O)O	3924507	IATNHUJXHATERD-MYLJJJATSA-N	394.377	-3.554	0	1	GAAF	
C[C@]12C[C@@]3(O)O[C@H](O1)[C@@]1(CO)[C@@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	103579773	LTXNSYGCFNCQRW-XLPDIPILSA-N	376.358	-3.222	0	1	GAAF	biogenic,in-vitro
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	238750137	YCBHKFXKJLWCLI-XEANDCMQSA-N	376.450	-2.228	0	1	GAAF	
CO[C@@H]1[C@@H](O)[C@H](NC(C)=O)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H](O)[C@@H]1O	2356366233	CNQNSKKTSAQQTD-XDZHLLSKSA-N	395.361	-3.479	0	1	GAAF	
O=C(O)c1ccc(O[C@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356592970	RZNWVDXVOICRCX-OQEOFVATSA-N	396.326	-1.904	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc21	13460048	KZKDOIBDOJKQAC-UYDMJJIKSA-N	385.325	-2.520	0	1	GAAF	in-man
Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)[nH]c2n(C)c1=O	35932193	CCPDVJVWPABVLL-UHFFFAOYSA-N	393.381	-1.010	0	1	GAAF	
Nc1ncnc2c1c(CO)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	1857588122	ZJCLGSUMYSKODM-IOSLPCCCSA-N	376.351	-3.260	0	1	GAAF	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1	2926011	GUGVHAKQICMXOH-UHFFFAOYSA-N	388.427	-1.460	0	3	GAAF	
C[C@@H](CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	15261361	JQWABENXVMJJMW-YIZRAAEISA-N	393.418	-1.682	0	1	GAAF	endogenous,in-man
CC1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@](C)(O)C[C@H](O)[C@]12O	95884476	IPTRSKQQZMUJQM-DXRINNMFSA-N	378.374	-3.074	0	1	GAAF	
CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)c1ccc(NC(=N)N)cc1	149734254	HZTGZUDETIAEEI-RVBZMBCESA-N	391.432	-1.336	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356342168	LJORHONFMDUUHP-KLWVXAGOSA-N	397.333	-5.161	0	1	GAAF	
C[C@@]12C[C@H](O)[C@H]3C[C@]1(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@]3(CO)C(=O)O2	2356408433	FXINXOAOBQPYDH-GPJSEHOPSA-N	376.358	-3.380	0	1	GAAF	
CC(C)CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356436769	ZIEQNJFDWXPCBV-NUDWGLRLSA-N	396.389	-3.160	0	1	GAAF	
COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	6482145	UHKKKYZQFQKDRC-VWWYUBIBSA-N	379.369	-1.323	0	1	GAAF	
COc1cc([C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	15113002	XIMYPIWCALSSQZ-WXDVDVKOSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CC/C=C\CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	85866588	NVTNXPADRDASMP-DATLUBKVSA-N	394.417	-2.378	0	1	GAAF	in-man
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H](CO)N(C)C(=O)C4=C[C@@]3(O)[C@H]2O)C(=O)C1(C)C	2356433565	NEEWDQXYMAKGIR-PWKOAMCZSA-N	380.397	-1.838	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CNC(=O)C1CCCC1	29038158	FTQDKSUTLCTBIB-ZYDPBQMLSA-N	386.401	-1.753	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O	38190863	DLGJWSVWTWEWBJ-BVQOOYIMSA-N	379.318	-4.007	0	1	GAAF	in-vitro
C[C@]1(O)[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	14920781	WAXHVHOTAZULHY-FUPSEDHBSA-N	392.357	-3.124	0	1	GAAF	endogenous,in-man
CC(=O)N[C@H]1[C@H](O)O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O	32786376	KWDXXNWKTRGMDM-SLBCVNJHSA-N	381.337	-3.423	0	1	GAAF	
O=P(O)(O)O[C@@H]1C[C@@H]2O[P@](=O)(O)O[C@@H]2[C@@H](O)[C@H]1OP(=O)(O)O	299805758	BDMRYKYGWIFUBL-URLGYRAOSA-N	386.079	-1.409	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[C@@H]2O)c(=O)nc1O	2356524666	MPSZUYSBWLEMIT-RKBOWSCOSA-N	382.218	-2.696	0	1	GAAF	
NC[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	98208490	CPUNUFGYWFHFOF-TVDBPQCTSA-N	395.420	-1.815	0	1	GAAF	in-vitro
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	64633992	KFEUJDWYNGMDBV-FFADNHARSA-N	383.350	-5.253	0	1	GAAF	in-vitro
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](O)C[C@@H](O)[C@@H]12	238752615	PVPIPGMAEAJMTH-PFJCPZPZSA-N	378.330	-3.514	0	1	GAAF	
COc1cc(C=CC(=O)OC[C@@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356345405	PYUYAAQFJLICNF-BJKJVOPESA-N	384.337	-1.026	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@]12O	2356470806	KKGHSVKNCUMEEN-WQJLNFTISA-N	390.341	-3.203	0	1	GAAF	
Nc1ncnc2c1c(I)nn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	73352369	BZFGDXJGWSIYQP-FCAPAMKTSA-N	393.141	-1.375	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	86049946	IBDIFTBEAJHIPD-OGTMDDDASA-N	380.390	-2.766	0	1	GAAF	in-man
CC(C)[C@@]12C[C@@]3(O)[C@@]4(C)[C@@H]1[C@@]1(O)O[C@](O)([C@@]3(O)[C@@]1(C)O2)[C@@]1(O)[C@@H](C)CC[C@@]41O	100781269	KFWCNRCQYZWAFT-OOPHJFGJSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
COC(OC)[C@@H](OC)[C@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480947	XMUYQZDMXJHUBE-IQBUKVNMSA-N	384.378	-3.435	0	1	GAAF	
OC[C@]1(O)CO[C@@H](OC[C@H]2O[C@H](Oc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	2356623617	YORZZUYHPOREJM-OPOKVYTHSA-N	388.369	-2.670	0	1	GAAF	
CC(=O)OC[C@@H]1C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356657881	WULASHYSJRHJKR-ZQQFAGRYSA-N	390.385	-2.151	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](C[S@@](=O)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	40498407	DFDWPCCVUMHAQZ-OCGOYYOHSA-N	398.445	-1.758	0	1	GAAF	
CC(=O)O[C@@]1(C)C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356476521	FLOXQRMTDDOZKF-QPPADOOYSA-N	390.385	-2.008	0	1	GAAF	
COC(=O)[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N1	11612881	ZOXJWMJCRUPUQY-GARJFASQSA-N	386.405	-1.989	0	1	GAAF	
C[C@H](O)[C@H](C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257450163	IXOASERJLNPXSS-BAOJGWKESA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
O=C(C[C@H]1CC(=O)c2c(F)cc(F)cc21)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299824418	MEWFJIALCGQEPA-KHRZIXGOSA-N	387.335	-1.059	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc21	13460050	KZKDOIBDOJKQAC-IXGRERRBSA-N	385.325	-2.520	0	1	GAAF	in-man
CO[C@@H]1O[C@H](CNC(=O)[C@@H](NC(C)=O)C(C)(C)SN=O)[C@@H](O)[C@@H](O)[C@@H]1O	26575687	FVEUNAGIJBHIRS-XISDXQQDSA-N	395.434	-1.746	0	1	GAAF	
COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O	64633776	ZKQSBMMRFRSVRB-MOCMKUFQSA-N	382.406	-1.753	0	1	GAAF	in-vitro
CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@](CO)([C@H](O)CO)O1	85877426	RYNMENUEBZLOQZ-CLAHFRMZSA-N	382.406	-3.155	0	1	GAAF	in-man
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(N)=O)O1	1772635631	KJWFCLCEUZUZFP-BCPAGIMPSA-N	393.349	-4.609	0	1	GAAF	
COc1cc([C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)ccc1O	2356415799	XIMYPIWCALSSQZ-UIDFNMOTSA-N	376.358	-2.388	0	1	GAAF	
CC(=O)N[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO	2356582020	SZTCNEFCDPPBEG-MIYFLKNOSA-N	385.366	-5.617	0	1	GAAF	
Nc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cccc1C(=O)C[C@@H](N)C(=O)O	2356707368	SYBDIVKHFDAAJV-BLZPNSIMSA-N	386.357	-2.568	0	1	GAAF	
COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c2oc(=O)ccc2c1O	2356711003	CZSKYBTXDJQXNC-LLMXJNRZSA-N	386.309	-1.609	0	1	GAAF	
CO[C@@H]1[C@@H](CO[P@](C)(=O)O)O[C@@H](n2cc(CC(=O)O)c(=O)[nH]c2=O)[C@@H]1O	96095378	WGFFWIHYCHCJOM-UGKPPGOTSA-N	394.273	-1.731	0	1	GAAF	in-vitro
O=C(O)C[C@@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356389914	KZKDOIBDOJKQAC-TZIUIAMSSA-N	385.325	-2.520	0	1	GAAF	
N=c1[nH]c2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587217406	CFKNURFPQRYWJN-RFZPGFLSSA-N	385.768	-1.326	0	1	GAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NCCOC)[C@H](O)[C@H]2O1	2356290450	SSLXDPKAXRHQBB-QIRZIZBZSA-N	375.422	-1.630	0	1	GAAF	
CN(CCO)c1nc(=O)c2c(n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CCCC2	17218689	DNWNLOXKODBEMY-SQCNAZHOSA-N	385.417	-2.477	0	1	GAAF	
NCC(=O)N1CCN(C(=O)c2cnccn2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	25431166	HLDOODLOXPCJGY-WCQYABFASA-N	389.416	-2.517	0	1	GAAF	biogenic
COc1cc2oc(=O)ccc2c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1OC	86005379	DHNNEMKGTXETQO-SHENBFKNSA-N	384.337	-1.011	0	1	GAAF	in-man
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356444912	NVTNXPADRDASMP-GWKIAGMKSA-N	394.417	-2.378	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(C)ccnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587236049	WUZQPLOKKGIUFJ-OSGUACHASA-N	396.400	-2.220	0	1	GAAF	
COc1cc([C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	15113006	XIMYPIWCALSSQZ-FGOXOWFVSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
NCC(=O)N1CCN(C(=O)C2CCCCC2)[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1	25430397	BYEMMQLXZLOMLQ-HUUCEWRRSA-N	393.488	-1.040	0	1	GAAF	biogenic
Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1S(=O)(=O)c1ccccc1	26485070	VSGIFQWKHMJQKQ-UYUMYWFVSA-N	382.398	-1.258	0	1	GAAF	
COC(=O)c1cn([C@@H]2CO[C@@H]3[C@H](NC(=O)CSCC(=O)O)CO[C@@H]32)nn1	2356816493	DBRKEFJCNYCPEY-NRMKKVEVSA-N	386.386	-1.294	0	1	GAAF	
CCC/C=C/CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	85508187	MOOXSHZEQJWTJN-XVZOQXCRSA-N	394.417	-2.378	0	1	GAAF	biogenic,in-vitro
CCC[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238758429	ALDQQSZYUDZKBF-UKGYJUHZSA-N	382.406	-2.545	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Cc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356508318	FKBZCZVTNRETPJ-RGNUEGKZSA-N	384.337	-2.347	0	1	GAAF	
C[C@@H]1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356733244	HQEBQNGGKFIFBW-YYHAMDSFSA-N	390.341	-2.305	0	1	GAAF	
CCC[C@@H]1C(=O)N(CS(=O)(=O)N[C@@H](CO)C(=O)OC)S(=O)(=O)N1C	29133051	KRRLRSWUESAQKC-DTWKUNHWSA-N	387.436	-2.415	0	1	GAAF	
NC(=O)c1cccc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c12	587219377	KWZFYPSQGKHZPH-PSASIEDQSA-N	377.357	-1.034	0	1	GAAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(N)=O	149737697	PKKAUVJGPCULML-HGNGGELXSA-N	389.482	-2.841	0	1	GAAF	
NC(=O)c1ccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1	587221484	QDMDPYCREMRCBI-WCBMZHEXSA-N	377.357	-1.034	0	1	GAAF	
CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O	1911586698	JRTSFGRYHSHGEP-MELADBBJSA-N	387.481	-1.887	0	1	GAAF	
O=c1[nH]c(CO)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	49018727	LLDDLVMNCQNXDJ-BVWOMNROSA-N	378.234	-2.660	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C1=CC[C@@]2(C)O	238783150	YQKOAAHIFHGMGK-VCKSQBFXSA-N	388.369	-2.087	0	1	GAAF	
NCCCNCCCCN(CCCN)CCCC[C@]12B3B4B5B6B3B6[C@H]1B5B1B4B12	197968552	DYWPPKQCLLKJCQ-JKSUJKDBSA-N	390.596	-2.223	0	1	GAAF	
NC(=O)c1cccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12	587222276	SHVPXJDETQDYMB-PSASIEDQSA-N	377.357	-1.034	0	1	GAAF	
COC(=O)[C@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]21	2356754082	DKUJPZVAHYXRHF-XZMIRJLKSA-N	390.385	-2.497	0	1	GAAF	
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]2O)[C@@H](O)[C@@H]1NC(C)=O	27081610	IGFUZMWSENIJDZ-UOSKWGMASA-N	396.393	-4.633	0	1	GAAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CN1O	29484540	WHHIULQWLVQIEP-XADZXUCXSA-N	385.373	-3.013	0	1	GAAF	
O=C1CC[C@H](Cc2ccc(O)c(O[C@H]3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]3C(=O)O)c2)O1	95617845	RALBOGKBFZBDKY-OSECWKLVSA-N	398.364	-1.454	0	1	GAAF	in-man
C[C@H](N)[C@H]1CC[C@H](N)[C@@H](O[C@H]2[C@@H](N)[C@H](O)[C@H](O)[C@H](N(C)C(=O)CN)[C@@H]2O)O1	238734773	OWTJVZIKRRJXGS-HAGBXWJESA-N	391.469	-4.240	0	1	GAAF	
C[C@H](O)[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O	2356535961	MGJLBZFUXUGMML-LOWDOPEQSA-N	375.470	-1.993	0	1	GAAF	
O=C1CC[C@@H](Cc2cc(O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)O1	95620811	RUSMDDXSDLDLKU-IWUWZPJQSA-N	384.337	-1.089	0	1	GAAF	endogenous,in-man
N=c1nc(O)c2ncn(CCN(CCP(=O)(O)O)C[C@@H](O)CO)c2[nH]1	473097178	DEVUPUVBQVTZSB-MRVPVSSYSA-N	376.310	-2.223	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	257469827	KZKDOIBDOJKQAC-PITSVHMPSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CCCCCOC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N)[C@H]1F	299852476	SPMIVSVFLQZCBF-XBELCUABSA-N	398.403	-1.331	0	1	GAAF	
C[C@H](O)[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752672	IXOASERJLNPXSS-KFLDAVMUSA-N	384.378	-3.963	0	1	GAAF	
Nc1ccn([C@H]2O[C@H](CO[P@](=O)(O)NCC(=O)O)[C@@H](O)[C@H]2O)c(=O)n1	49792633	YDNSTRKUTWCDIN-KBHCAIDQSA-N	380.250	-2.764	0	1	GAAF	
CSC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O	85808379	GKIHDWYFYBDIIK-CIUDSAMLSA-N	393.418	-1.540	0	1	GAAF	endogenous,in-man
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@]12O	2356470805	KKGHSVKNCUMEEN-HMRJPYMASA-N	390.341	-3.203	0	1	GAAF	
O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)NP(=O)(O)O)O2)c(=O)[nH]1	38665275	COFNIXBQVWFHTR-GKROBHDKSA-N	387.178	-2.016	0	1	GAAF	in-vivo
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	586890221	NRCONNFICYITQB-ZIAGYGMSSA-N	378.385	-1.208	0	1	GAAF	
C[C@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O	1857761597	ZHZFEBZMBHOQIK-TYQACLPBSA-N	376.395	-2.420	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1CC[C@@]2(O)CO	2356629052	PMUMTYKKCFIWAK-DBZBCNRJSA-N	392.357	-3.123	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1OC	14776087	DHNNEMKGTXETQO-PVVBMZFRSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
NCC(=O)N1CCN(C(=O)c2cccs2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O	25431035	IBSRTYHLMCXCBS-VXGBXAGGSA-N	393.469	-1.245	0	1	GAAF	biogenic
CSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12	1857597494	PEIYQDSNKNROMJ-LYFYHCNISA-N	376.420	-1.001	0	1	GAAF	
C/C(=C/CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12)CO	96014727	HTDHRCLVWUEXIS-MTQUCLQASA-N	381.389	-1.851	0	1	GAAF	in-vitro
C[C@H]1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)OC=C(C(=O)O)[C@H]2C[C@H]1O	253977429	JNNGEAWILNVFFD-JPIBFODVSA-N	376.358	-2.239	0	1	GAAF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H](O)[C@@H]1NC(N)=O	28383959	POEKEDVCVBZGCK-BSHGRXTESA-N	384.784	-1.437	0	1	GAAF	
CCC[C@@H]1CN[C@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C)O)C1	71789771	DKHKYHYYYGYWHY-KUYDMZPLSA-N	392.518	-1.199	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@H]2O	2356747715	RNFCHDXPRQYOAB-MKSYPWDPSA-N	376.358	-2.397	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O	8206685	XRKBRPFTFKKHEF-PSBMBHRBSA-N	386.353	-1.234	0	1	GAAF	in-man
O=C(CP(=O)(O)O)NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	84709865	VTGOWBSKISPZIS-JJNLEZRASA-N	389.261	-2.967	0	1	GAAF	
C[C@@H]1CN(c2ccc(S(N)(=O)=O)cc2)[C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2C1	618015295	BJVVFDANNCFPQT-BWUZBNCSSA-N	394.457	-1.145	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@](O)(CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356616811	GZBWBULYVYCYCC-NRTMBLLMSA-N	396.345	-5.521	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC=O	2356657451	GUBXYMKIJFOYOA-LZUHQUESSA-N	390.234	-3.979	0	1	GAAF	
O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1	33979236	QHWZTVCCBMIIKE-GKROBHDKSA-N	388.162	-1.589	0	1	GAAF	in-vivo,metabolite
Nc1nnnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	169318011	NBHMUGKTZQHOKZ-VQPBACBFSA-N	385.406	-2.042	0	1	GAAF	
NCCCCN(CCCN)CCCC[C@@]12B3B4B5B6B7B(B51)B7[C@@]2(CCN)B6B43	197968453	NFRSAESPPQWUTD-CABCVRRESA-N	376.569	-2.483	0	1	GAAF	
CO[C@@H]1[C@@H](O)[C@@H](NC(C)=O)[C@H](C)O[C@@H]1O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H](O)[C@@H]1O	2356366231	CNQNSKKTSAQQTD-PMWKPWEJSA-N	395.361	-3.479	0	1	GAAF	
CCOC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O	12504429	TUAMLRIDHTYTCM-WKLONVCASA-N	376.406	-1.218	0	1	GAAF	in-vivo
CC(C)=CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	86049937	NYSQQJIJJJAWCE-PHHNCNAPSA-N	380.390	-2.768	0	1	GAAF	in-man
O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)cc1I	29235010	JSNZULXDTGTWIV-LXGUWJNJSA-N	384.126	-2.205	0	1	GAAF	
C[C@H]1[C@@H](OS(=O)(=O)O)C[C@@H]2C[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)NC3=NC[C@H]1N32	135978492	UQRKOHUZCZBNCN-GATYQTQLSA-N	399.429	-1.396	0	1	GAAF	in-vitro
C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@H](O)[C@H](O)[C@@H]1O	253700277	KCABXNHWRVZDFA-CJBVPAPESA-N	391.465	-1.900	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@H](O)[C@H](O)[C@H]1O	253700281	KCABXNHWRVZDFA-HAFMGJFHSA-N	391.465	-1.900	0	1	GAAF	
C[C@@H]1C[C@H]2OC(=O)[C@@]3(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)COC[C@]1(O)[C@H]23	2356547098	YJWIJCDOMFPRSQ-BYLNVPQQSA-N	376.358	-3.116	0	1	GAAF	
C[C@@H](N)C(=O)O[P@@](=O)(O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO	4096275	MRGYMTYSUFAEHK-BWZBUEFSSA-N	397.210	-2.159	0	1	GAAF	in-vitro
CC=C1COC(=O)C[C@H]1C(=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	2356319655	UNMROXLMZHPDPY-MPHPGQDOSA-N	388.369	-1.631	0	1	GAAF	
O=C(O)CCN1C(=O)[C@H]2C3C=CC([C@@H]2C1=O)[C@H]1C(=O)N(CCC(=O)O)C(=O)[C@@H]31	169356062	YSBXBRVNFWEUCH-XRLHYYMMSA-N	390.348	-1.046	0	1	GAAF	
NC(=O)c1ccc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2c1	587224472	ZZDHWNISADWZBM-PSASIEDQSA-N	377.357	-1.034	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@@]12O	2356470807	KKGHSVKNCUMEEN-ZFGMOUSWSA-N	390.341	-3.203	0	1	GAAF	
Cc1c(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)nnn1Cc1ccccc1	40914689	UGVPDEIBFIRVFC-NOSJPKONSA-N	379.369	-1.408	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c[nH]c(=N)[nH]c-3n2)O[C@H]1[C@H](O)[C@H](O)CO	587236066	XQZWHTLBPOMDAX-AVRHJQNXSA-N	398.376	-3.769	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C1=CC[C@]2(C)O	2356455565	YQKOAAHIFHGMGK-BIYSDKRTSA-N	388.369	-2.087	0	1	GAAF	
CC(C)(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	14637059	GMURXYJSTRMISD-AQFHQDRUSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c(=O)[nH]1	36479594	XRKODJJSPSPDGM-VCAJRUBLSA-N	390.205	-1.616	0	1	GAAF	biogenic
O=C1CC[C@@H](Cc2ccc(O)c(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]3C(=O)O)c2)O1	95617846	RALBOGKBFZBDKY-HQVTYLMLSA-N	398.364	-1.454	0	1	GAAF	in-man
O=C(N[C@H](CO)Cc1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	199399881	WQLOFUYXFDTQAK-FUAJKEFHSA-N	391.380	-2.124	0	3	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854276	MVLVZZLLWUAMRM-OBLXXUKUSA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
NNc1ccc(C(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)n2)cn1	96903859	KTPPCZSVKAVGLC-PKINLEFWSA-N	378.345	-2.212	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	257469825	KZKDOIBDOJKQAC-DMOPWLBTSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	38252755	CAROJMQVDXUOOR-QETZTWOHSA-N	380.405	-1.056	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](COP(=O)(O)O)O[C@@H]1OP(=O)(O)O	59064605	WBYIPZVSBSKNQR-FMGWEMOISA-N	381.167	-2.844	0	1	GAAF	in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)O2	587388509	CGYHDWHGQANWFA-TXHASSOUSA-N	398.412	-1.189	0	1	GAAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356313549	IJVLHLCOMOKFHH-MOWYYQLSSA-N	384.334	-4.826	0	1	GAAF	
CC(C)[C@@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(=O)nc(N)[nH]c32)[C@H](O)[C@@H]1O	199375658	GBWXCOBVZZWJQH-UQAWHXBNSA-N	381.393	-2.580	0	3	GAAF	
N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O	169333071	LDJXXKWWVXZLKO-AVGNSLFASA-N	398.512	-2.333	0	1	GAAF	
CC(=O)O[C@@]1(C)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	238754491	FLOXQRMTDDOZKF-ATBTYQNHSA-N	390.385	-2.008	0	1	GAAF	
CCCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238779229	RFTVPISLSLSNJX-YIHXMNRVSA-N	396.433	-2.152	0	1	GAAF	
O=NN(C[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	263608031	SRNPMGDQUWLAEO-JGFGOLAASA-N	395.368	-1.052	0	1	GAAF	
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747275	GMQPFQAMVYEOOS-WPUMOJKTSA-N	382.406	-2.686	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)C[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	26295551	LVJBLHWPZCFBTN-OJEYFTNHSA-N	379.435	-1.736	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C)[C@@H](O)C[C@H]12	33832398	FTOKJPLQUSVDHI-FLPGDQPCSA-N	388.369	-2.087	0	1	GAAF	biogenic,in-vitro
OC[C@@H](O)CCCC[C@H](O)C[C@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	36424752	ABLRAGJKLQYRRX-FVXXXYIESA-N	395.493	-2.402	0	1	GAAF	
CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O	95559936	KGRJWMZFVYOGDR-MJVIPROJSA-N	399.448	-2.218	0	1	GAAF	
CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	255998198	QXIRQEYFDVIBTN-UPJWGTAASA-N	376.417	-1.547	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356444910	NVTNXPADRDASMP-DHWWCAJRSA-N	394.417	-2.378	0	1	GAAF	
CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO	2356495561	VYRAJOITMBSQSE-FFFICINHSA-N	381.389	-1.851	0	1	GAAF	
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@@H](C)CC[C@@]45O)[C@]3(O)[C@@]1(C)O2	104371329	KFWCNRCQYZWAFT-GXQCJIBRSA-N	398.452	-1.015	0	1	GAAF	in-man
CSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12	1857667904	PEIYQDSNKNROMJ-RRKCRQDMSA-N	376.420	-1.001	0	1	GAAF	
C[C@@H]1OCC2=C([C@H](O)COC2=O)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356382050	LDRPPOYZLDQYLI-LZSVJLCISA-N	376.358	-2.948	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356736948	DHNNEMKGTXETQO-FWGRZNJNSA-N	384.337	-1.011	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	14507217	OWQQMQRFNZHYAU-SASKPELWSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
COCC(=O)N1CCN(C(=O)C2CCNCC2)C[C@@H]1C(=O)N[C@@H](C)C(=O)OC	25429121	HMDQVYUGENOYJW-GXTWGEPZSA-N	398.460	-1.651	0	1	GAAF	biogenic
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C(=O)O)[C@@H](O)[C@H]1O	33814849	FDXVFANZEFUTLY-KQYNXXCUSA-N	375.234	-1.092	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](n2cc(C3CC3)nn2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	40764350	SHARBCCNJFVSHN-PWRGDLIESA-N	382.373	-1.717	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C)[C@H](O)C[C@@H]12	59588789	FTOKJPLQUSVDHI-VFJYFXEZSA-N	388.369	-2.087	0	1	GAAF	biogenic,in-vitro
CC[C@@H](C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CC[C@H](O)CNC1=O	138544453	CWQPRLKLKXPGRJ-GMYVPYELSA-N	388.461	-1.558	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)C[C@H](O)[C@@H]12	39560081	MTMCJGRBRGDLOQ-QOBBUGDNSA-N	390.385	-2.151	0	1	GAAF	
CC1=CO[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@](C)(O)C[C@H](O)[C@]12O	238733791	IPTRSKQQZMUJQM-KZNHKDOPSA-N	378.374	-3.074	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257198383	IKUQEFGEUOOPGY-DYVCHYTQSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	5759932	AMBQHHVBBHTQBF-ROCJVUTGSA-N	390.385	-2.151	0	1	GAAF	in-vitro
CN1CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	13543160	ZMWJGXGSWZFZPJ-KQYNXXCUSA-N	379.266	-2.878	0	1	GAAF	in-vivo
CN[C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O)C(C)C	25429355	UNGKXLUOOPZBCE-ARILJUKYSA-N	382.461	-1.838	0	1	GAAF	biogenic
CC(C)CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257767903	ZIEQNJFDWXPCBV-WUOOVXTASA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
OC[C@H]1O[C@@H](Cn2cnc3c(N[C@@H]4C[C@H]5C[C@H]4C[C@@H]5O)ncnc32)[C@H](O)[C@@H]1O	299847509	LFAJUSRSNIDJDN-FKVLMQJZSA-N	391.428	-1.121	0	1	GAAF	
C[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@H](C)[C@H](O)[C@H](O)CO	40655866	MCPBBYGGNXSTDA-XYYMEBHYSA-N	394.425	-3.403	0	1	GAAF	
O=P(O)(O)O[C@H]1[C@H](O)[C@H]2O[P@](=O)(O)O[C@H]2C[C@H]1OP(=O)(O)O	169339589	BDMRYKYGWIFUBL-PHYPRBDBSA-N	386.079	-1.409	0	1	GAAF	
CCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356401928	UEJRJWDCFDAXKG-VTUJQDFLSA-N	380.390	-2.768	0	1	GAAF	
O=C(O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@@H]12	2356404723	VKWWRUZYBNTDHM-GUNIJDGPSA-N	390.341	-3.347	0	1	GAAF	
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC(=O)O[C@@]1(C)CCC(=O)O	2356542004	KMOSPRQCWLIEEG-CLTBPQKUSA-N	392.401	-1.232	0	1	GAAF	
O=P(O)(O)OC[C@@H]1O[C@H](n2c(O)nc3c(O)nc(O)nc32)[C@H](O)[C@H]1O	2356419640	YWNXQSHHYSTFPH-KBDBTLMNSA-N	380.206	-2.328	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21	15043848	KZKDOIBDOJKQAC-RGXUZMKBSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	27643255	GCBHWAQIGQVNSJ-SNVBAGLBSA-N	387.370	-1.502	0	1	GAAF	
Cn1c(N)nc(=O)c2c1N([C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)CN2Cc1ccccc1	105472190	WWJNIOCQZOFJCZ-MBMVNNNZSA-N	389.412	-1.414	0	1	GAAF	
CC[C@@H](C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238784555	GQFJRCIBYXHCSJ-BASZAGSDSA-N	396.389	-3.161	0	1	GAAF	
CC(=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)CO	2356455742	HCQVMYORTOOZOL-CXQYMPKFSA-N	397.388	-2.671	0	1	GAAF	
COC(=O)CC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	28899353	ZXXTWVGKYVLEQP-UWVGGRQHSA-N	389.361	-2.224	0	1	GAAF	
COc1cccc2cc3c(nc12)[C@](CO)([C@@H](O)[C@H](O)[C@@H](O)C(=O)O)NCC3	963072274	YFHCPAYYYRQGJZ-AHEZYBDSSA-N	378.381	-1.256	0	1	GAAF	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	61904741	NHCJAICGVIYJJA-KBUPBQIOSA-N	386.426	-1.109	0	3	GAAF	
CCCn1cnnc1CNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	72120631	XLXHEBBXDREYIH-KZVDOYCCSA-N	380.361	-2.526	0	3	GAAF	
N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O	29326805	WALOAKXMGCZOGS-LBPRGKRZSA-N	378.433	-1.130	0	1	GAAF	
CCOP(=O)(C[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC	34985912	AEIDOQDKJRNYGZ-YHALQVAKSA-N	394.317	-1.217	0	1	GAAF	
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1	40974267	LYUOFMADPSVYQI-UJNKEFAKSA-N	385.369	-1.924	0	1	GAAF	
CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O	149733137	GEZOIJGLVBLZBV-OEIWMXHLSA-N	387.441	-3.390	0	1	GAAF	
O=C1CC[C@H](Cc2ccc(O)c(O[C@H]3[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3O)c2)O1	261515489	RALBOGKBFZBDKY-WLDWOORCSA-N	398.364	-1.454	0	1	GAAF	in-man
CN(CCO)c1nc(=O)c2c(n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)CCCC2	299814342	DNWNLOXKODBEMY-JTTNIQEDSA-N	385.417	-2.477	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(C)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235749	QRCCXMBGYXJQHU-AIVZJVSBSA-N	395.412	-1.615	0	1	GAAF	
N[C@H](CCCCN[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)C1=O)C(=O)O	2356664607	BZFCRRVQZCIOBA-UEWQFTGXSA-N	386.294	-2.717	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O)O[C@H]([C@H](O)CO)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	36349047	ASAIPEHAALVNMW-LIVGFSCASA-N	381.378	-4.590	0	1	GAAF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O	149737465	JRFQNBMELTXTOZ-DRZSPHRISA-N	399.496	-1.725	0	1	GAAF	
CC[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	584905669	GWYBWPBDPROZEC-DTKXOMKJSA-N	379.421	-1.483	0	1	GAAF	in-vitro
CC[C@H](C)C(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356476272	GQFJRCIBYXHCSJ-POXSABMTSA-N	396.389	-3.161	0	1	GAAF	
CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)O	2356703561	KAFOIVJDVSZUMD-HBNTYKKESA-N	387.437	-2.055	0	1	GAAF	
C[C@]1(O)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	13383892	WAXHVHOTAZULHY-SGRTZOPDSA-N	392.357	-3.124	0	1	GAAF	in-man
C[C@@H]1[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	59585814	JNNGEAWILNVFFD-FQNRSWDOSA-N	376.358	-2.239	0	1	GAAF	biogenic,in-vitro
OC[C@H]1O[C@H](Cn2cnc3c(N[C@@H]4C[C@@H]5C[C@@H]4C[C@@H]5O)ncnc32)[C@H](O)[C@@H]1O	101474901	LFAJUSRSNIDJDN-VZIBIPAASA-N	391.428	-1.121	0	1	GAAF	
COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N	1857572938	ZDBBOXFYCRHCTR-DCAQKATOSA-N	385.421	-2.765	0	1	GAAF	
CCOC(=O)Cn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106805	CULVROYYVCYLRO-MSMCNMIDSA-N	385.333	-3.357	0	1	GAAF	
NCC(=O)N1CCN(C(=O)N2CCOCC2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O	25431266	NURUIVAYTPRNTE-OLZOCXBDSA-N	396.448	-2.695	0	1	GAAF	biogenic
CC(=O)N[C@@H]1[C@@H](O)C[C@](OCc2ccccc2)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO	28874543	USDSFROVJNDKEX-PTENTFFRSA-N	399.396	-1.647	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@H]1C=C[C@@]2(O)CO	14609895	HPWWQPXTUDMRBI-AGTMTGDZSA-N	390.341	-3.347	0	1	GAAF	endogenous,in-man
CC(C)(C)OC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN	96928716	SSURCBKLMBDXDL-UHFFFAOYSA-N	388.513	-1.257	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccnc(N)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235726	PVSCYVZDQKAZIB-QXHUBSRTSA-N	397.388	-2.946	0	1	GAAF	
OC[C@@H]1O[C@H](NC2=N[C@@H]3[C@H](C[C@H](O)[C@H](O)[C@]3(O)CO)O2)[C@H](O)[C@@H](O)[C@@H]1O	2356703601	LJPOWNOEEILHSJ-WUZLBGAESA-N	380.350	-5.652	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H]1CC[C@]2(C)O	263591889	XBGJTRDIWPEIMG-CZZXDFKHSA-N	390.385	-2.007	0	3	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccccc2)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO	28874547	USDSFROVJNDKEX-PNGDXFRZSA-N	399.396	-1.647	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	44019011	KGSIOYQZUFTKHO-HTOUAXGPSA-N	383.350	-5.253	0	1	GAAF	in-vitro
O=C1CC[C@@H](Cc2ccc(O)c(O[C@H]3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]3C(=O)O)c2)O1	95617844	RALBOGKBFZBDKY-XDZYBHGJSA-N	398.364	-1.454	0	1	GAAF	in-man
C[C@H]1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@H]1O	253977423	JNNGEAWILNVFFD-FMIQBSFGSA-N	376.358	-2.239	0	1	GAAF	
C=Cc1cn([C@H]2O[C@H](CO[P@](=O)(O)CC(=O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27210863	JGAUDQCPIVXZDY-BXSSEVMYSA-N	392.257	-1.915	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	28826320	CWIKZLKNLKXFBH-ROHXPCBUSA-N	393.443	-2.580	0	1	GAAF	
C[C@H]([C@@H]1NC(=O)[C@H](C[S@](C)=O)NC1=O)[C@]1(O)C(=O)N(C)c2ccccc21	34096771	SRLGBQOCPROCJP-BQSYLYLTSA-N	379.438	-1.152	0	1	GAAF	biogenic
Nc1ncnc2c1nc(Cl)n2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	49021849	DMKPWSUIRIENJW-BDXYJKHTSA-N	381.669	-1.210	0	1	GAAF	
O=P(O)(O)[C@H](O)[C@H]1O[C@@H](n2cnc3c(S)nc(O)nc32)[C@@H](O)[C@@H]1O	95618667	GRTRLPZIJODDLV-INIMBGLGSA-N	380.275	-2.064	0	1	GAAF	world
COC(OC)[C@@H](OC)[C@@H]1OC[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238738994	XMUYQZDMXJHUBE-RBIKXQLUSA-N	384.378	-3.435	0	1	GAAF	
COCC(=O)N1CCN(C(=O)NC(C)C)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	5414618	CBUGAHDIDZSNEM-STQMWFEESA-N	383.449	-1.342	0	1	GAAF	biogenic
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	29558490	YCZONSIVFKHKFG-LSZOQZRXSA-N	378.382	-4.041	0	1	GAAF	
COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)c2cnccn2)[C@H](O)[C@H](O)C1)C(C)C	33682099	JRFPTLYREJGVTR-MYPMTAMASA-N	392.412	-1.059	0	1	GAAF	biogenic
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@@H]1CC[C@]2(C)O	238752351	XBGJTRDIWPEIMG-LHQKPYKHSA-N	390.385	-2.007	0	1	GAAF	
COc1ccc2c(c1)O[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	257556001	UOASSFRPBORTCT-VHPSDLRFSA-N	387.341	-1.875	0	1	GAAF	endogenous,in-man
N=C1N[C@@H]2[C@H](COC(=N)O)N[C@H](N)N3C[C@H](OS(=O)(=O)O)[C@@H](O)[C@]23N1	2356834790	KEVBXVLIUUKOFI-SHBXZEOBSA-N	381.371	-4.233	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	27877384	NWBGUYKICKZXLW-HPBCCISVSA-N	381.378	-4.590	0	1	GAAF	
COc1cc(C[C@H](O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	257501607	OFPQILBGSKDVRR-UMKYSNGMSA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
Cc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)N[C@H](C)C(N)=O)C[C@H](O)[C@H]2O)cc1	2356311494	WAMZAAPPQRAFQQ-VOIPTAPHSA-N	379.413	-1.670	0	1	GAAF	
O=C1NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)N1	2356590458	NUQRFPRDZSVOCX-QQTPGOFBSA-N	382.325	-2.292	0	1	GAAF	
CC(=O)O[C@@]1(C)CCC(=CCO)[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356627381	GVJSQKBHGQEZPM-JUTUNNCASA-N	376.402	-1.547	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356717593	BSLNOSDWGPTRMK-IKRMCJDFSA-N	383.350	-5.252	0	1	GAAF	
O=c1[nH]c(=O)c2nc(OCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	49112886	VEPFANMEAWRAIX-SDBHATRESA-N	390.352	-1.397	0	1	GAAF	
C/C=C1/C2=C(C(=O)OCC2)[C@H](OC)O[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238782293	AJENETGXVIBLQY-NMHOFLCMSA-N	388.369	-1.679	0	1	GAAF	
OC[C@H](O)CCCC[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O	2356390585	ABLRAGJKLQYRRX-FZHBWDJISA-N	395.493	-2.402	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356444911	NVTNXPADRDASMP-FWPJDLPFSA-N	394.417	-2.378	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@H]2C	2356655523	FRZVJDGMNCUSFA-PVSSYYATSA-N	390.385	-1.539	0	1	GAAF	
CC1(C)NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)CCCCNC(=O)CCNC1=O	6002434	FWWXDMMSYCNSEN-WDEREUQCSA-N	399.448	-2.026	0	1	GAAF	
CO[P@](N)(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O	36399610	RENSJGNFTDPDED-JREKTQMHSA-N	376.266	-1.949	0	1	GAAF	
C[C@@H](O)[C@@H](Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O)C(=O)O	40414027	UHTZPSFYHAYYTL-RNFRBKRXSA-N	390.293	-1.194	0	1	GAAF	
O=P(O)(O)OC[C@@H]1O[C@H](n2c(O)nc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O	2356419641	YWNXQSHHYSTFPH-LQCAPFFWSA-N	380.206	-2.328	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C1=CC[C@@]2(C)O	2356455568	YQKOAAHIFHGMGK-XIVMNRKVSA-N	388.369	-2.087	0	1	GAAF	
COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	2356618994	QFANHVSTFUFXPE-GNXUOLQESA-N	386.353	-1.234	0	1	GAAF	
Nc1ncnc2c([C@@H]3N[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c[nH]c12	35907219	JRAXJFBRKJWNNL-BHOLHWBNSA-N	382.446	-1.190	0	1	GAAF	
Nc1ncnc2c1nc(Sc1ncccn1)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49015488	CDNFJLKHQIVJNM-PPSWKLDYSA-N	377.386	-1.039	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC=C12	39180041	JUUXJEFDOVFXHJ-HJTWMLRRSA-N	386.353	-2.309	0	1	GAAF	
Nc1nc(NCS(=O)(=O)O)c2ncn(CCOCP(=O)(O)O)c2n1	40979223	LKDMBGLPCVWCLQ-UHFFFAOYSA-N	382.295	-1.183	0	1	GAAF	
O=C(/C=C/c1ccccc1)OC[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238744878	OIHPPMVRCNQMAV-RSRCFHKDSA-N	384.381	-1.580	0	1	GAAF	
NC(=O)NC[C@H](NC(=O)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)C[C@@H](O)[C@H](N)CO)C(N)=O	238761109	FYIPKJHNWFVEIR-LMMRHMAZSA-N	396.401	-6.895	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)=C[C@@H](O)[C@H]12	84652825	ZDZSVXGUBMNYJD-LPGRTNKPSA-N	388.369	-2.231	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](CNC(=O)c3ccnc4nc[nH]c34)[C@@H](O)[C@H]2O)c(=O)n1	103244641	KXIXXIKJCCIIIK-PMXXHBEXSA-N	387.356	-1.854	0	1	GAAF	
N[C@@H]1[C@H](NCCO[Sn](O)(O)O)O[C@@H](CO)[C@@H](O)[C@@H]1O	263620733	MAPJSMXDKVHPKF-JEQMFHPXSA-K	390.965	-5.229	0	1	GAAF	in-vitro
CO[C@H](O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	2356451051	SAJHQVLFIJLYPM-GMLFPXCHSA-N	392.401	-2.359	0	1	GAAF	
CCOC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1CC[C@H](O)[C@H](O)[C@H]1O	26566533	YXNZUCUBFADYBS-LTAJLKHCSA-N	396.440	-1.197	0	1	GAAF	
CN(C(=O)C[C@@H](N)CCCNC(=N)N)[C@H]1CNC(N2CCNC2=O)=NC1=O	66074461	VAJQESZZTDDYBM-UWVGGRQHSA-N	381.441	-2.695	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	141237560	FMNCPUGORYYCEM-SGIHWFKDSA-N	390.393	-2.165	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1OC2=C[C@](C(=O)O)([C@H](O)C(=O)O)O[C@@H]2[C@@H]1O	83921977	IAPZXUKYTCQQFE-YWNQHDQRSA-N	379.285	-2.150	0	1	GAAF	in-vitro
Nc1nc2c(ncn2[C@@H]2O[C@H](CCOCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	169323570	DAEGJUQTOYBXRV-IOSLPCCCSA-N	391.277	-2.137	0	1	GAAF	
CC[C@@](O)(C(=O)OC[C@H]1O[C@@H](O[C@H](C)[C@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)O	238788367	RHDNWGCAJJHAGW-QKFGJVPOSA-N	382.406	-2.355	0	1	GAAF	
CC=C1COC(=O)C[C@@H]1C(=CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	2356319653	UNMROXLMZHPDPY-DOKZUKNISA-N	388.369	-1.631	0	1	GAAF	
C[C@H]1[C@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@H]1CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716696	VFBJKEKWRZAYGB-WWXVQCSKSA-N	376.358	-3.056	0	1	GAAF	
CC[C@H](C)C=C[C@H](O)[C@H](O)[C@H](O)[C@H](OC)C(=O)N[C@H]1CC[C@H](O)CNC1=O	2356720569	CWQPRLKLKXPGRJ-VWCBXMNJSA-N	388.461	-1.558	0	1	GAAF	
CC1(C)S[C@@H]2[C@H](NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2[C@@H]1C(=O)O	14852551	QDOGMOKSFVXEIZ-VPCXQMTMSA-N	377.444	-1.237	0	1	GAAF	biogenic
NCC(=O)N1CCN(C(=O)c2cnccn2)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1	25431164	HLDOODLOXPCJGY-YPMHNXCESA-N	389.416	-2.517	0	1	GAAF	biogenic
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCC(=O)N1	27751591	HZXIUHDRJSZYDO-AVGNSLFASA-N	376.417	-1.418	0	1	GAAF	
NCCCNC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	39009960	QZPUBMFQBWPQJT-AKAIJSEGSA-N	382.377	-3.003	0	1	GAAF	
N=C1CCCC(O)(O)[C@@H]2NC(=N)N[C@H]2[C@H](COC(=O)NCCCCCCN)N1	1772657483	XWIUEJALQNKAHX-FPMFFAJLSA-N	399.496	-1.103	0	1	GAAF	
O=C(O)[C@H]1[C@H]2C=C[C@@H](CO)[C@H]2[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O	2356532242	ICBIUHGRYOEHGD-SOADKQOISA-N	392.357	-3.411	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	14887401	VYRAJOITMBSQSE-QEJLLAEFSA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O	198269688	YEIJBEBZRAWFJT-CBLPJQPBSA-N	394.354	-1.521	0	1	GAAF	
O=C(O)c1ccc(O[C@H]2O[C@@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	238743813	RZNWVDXVOICRCX-JPYZYGQNSA-N	396.326	-1.904	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	257628094	XRKBRPFTFKKHEF-JJGOYQEWSA-N	386.353	-1.234	0	1	GAAF	endogenous,in-man
OC[C@H]1O[C@H](O[C@@H]2O[C@H]3C[C@H]4[C@H](O)[C@@H](O)[C@](O)(CO3)[C@H]24)[C@@H](O)[C@H](O)[C@H]1O	2356420360	XDQITMCFPPPMBC-OPBWDGMESA-N	380.346	-4.396	0	1	GAAF	
CC1=C[C@@H](O)[C@@H](O)[C@]2(C)[C@H]1C[C@H]1OC(=O)[C@@H](O)[C@@H]3[C@@H](C)[C@H](O)[C@]4(O)OC[C@]13[C@@H]42	169333625	YJIBLZYQKYKXFP-BOPIGJDOSA-N	396.436	-1.071	0	1	GAAF	
C[C@@H]1N[C@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	253637799	YDNAGMLOLXKHMZ-ZWMDVYQCSA-N	397.428	-2.166	0	1	GAAF	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)O	2356730160	LKACSKJPTFSBHR-FMSGJZPZSA-N	387.481	-1.192	0	1	GAAF	
N=C(N[C@@H](CCC(N)=O)C(=O)O)c1csc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	5887030	QTKAARGJGBDBPM-CEWFHCJYSA-N	388.402	-2.069	0	1	GAAF	
O=S1(=O)N[C@H]2CC[C@@H]3NS(=O)(=O)N[C@H]4CC[C@H](N1)N4S(=O)(=O)N23	8034781	XBPOYRLUVFMFID-WCTZXXKLSA-N	388.453	-3.398	0	1	GAAF	
CNC(=O)[C@H]1O[C@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H](O)[C@@H]1NC(N)=O	28383969	POEKEDVCVBZGCK-LTNYVKJMSA-N	384.784	-1.437	0	1	GAAF	
N[C@@H](CCCCNCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)C(=O)O	100898728	ZICZRZZPXBCXCE-IANFPDNMSA-N	388.310	-3.081	0	1	GAAF	in-vitro
CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@@H]3O)[C@H]12	238789097	VLUFXANAEVBCNO-BFCVXQSMSA-N	390.385	-1.864	0	1	GAAF	
COc1cc2c3c(c1)O[C@@H]([C@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587433325	QOMKWGMZOYGBTF-QSZXDPJUSA-N	381.381	-1.609	0	1	GAAF	
Cc1cn([C@H]2C=C[C@@H](COC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26481898	ORSPRSGGTJQKER-IEVXNVSRSA-N	398.324	-1.478	0	1	GAAF	
Nc1nc2c(sc(=O)n2[C@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]1	49110481	BEXCRCZKUTWKFG-ZZGSYZFTSA-N	395.375	-3.432	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1C=C[C@]2(C)O	238760859	UCRVMCVPAMBXFT-UJSOMWCBSA-N	388.369	-2.231	0	1	GAAF	
COCC1=C[C@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]1[C@@H]32	2356477741	GFSFCSVOGLOXMO-BTNBXGGZSA-N	386.353	-2.213	0	1	GAAF	
CO[C@@]1(NC(=O)[C@@H](Cc2ccccc2)NC(C)=O)CN(S(=O)(=O)O)C1=O	13368562	ZYSBTKIREXDSNL-DOMZBBRYSA-N	385.398	-1.162	0	1	GAAF	biogenic
CC(C)=CC(=O)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	13370617	MVLVZZLLWUAMRM-WSKUBRGJSA-N	394.373	-3.239	0	1	GAAF	in-man
C[C@@H]1N[C@@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O	36351329	YDNAGMLOLXKHMZ-CCEPWUDWSA-N	397.428	-2.166	0	1	GAAF	
CN(C)[C@H]1NC=Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]1O	59207062	INXXRNBDPBDNHK-SANHVUMCSA-N	376.310	-1.599	0	1	GAAF	in-vitro
COc1cc(CCCO)ccc1O[C@@H](CO)CO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	85911505	OWQQMQRFNZHYAU-NFIDOXACSA-N	388.413	-1.185	0	1	GAAF	in-man
O=P(O)(O)O[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	584905122	FPVTZUUYHCKWRL-TXICZTDVSA-N	390.067	-2.231	0	1	GAAF	in-vitro
COC(=O)[C@H]1CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1C(=O)C[C@H]2C	2356451580	KQGSDMCIGIRIDU-REJILSNDSA-N	390.385	-2.210	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CCC[C@H](O)CO)[C@@H](O)[C@H]1O	13650109	IFSCNAAUPVZFBR-VLJMLOEOSA-N	382.421	-1.731	0	1	GAAF	
CC(C)CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854264	ZIEQNJFDWXPCBV-OBLXXUKUSA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
CO[C@H]1C(=O)N2C(C(=O)N3CC[C@H](O)C3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	27208492	FZNZBDRELRMIHJ-ITDIGPHOSA-N	388.398	-1.992	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O	49000231	MEKRNVYIIASAEQ-YECHIGJVSA-N	396.429	-1.424	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O	95662036	FMNCPUGORYYCEM-QEYWKRMJSA-N	390.393	-2.165	0	1	GAAF	in-vitro
C[C@]1(O)[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	210876997	WAXHVHOTAZULHY-UKJXUXBJSA-N	392.357	-3.124	0	1	GAAF	
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O	26477298	PBVOELWOILKYKH-MOLYVOAJSA-N	399.448	-3.361	0	1	GAAF	
O=P(O)(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O	26831982	GCQVSVDNSSJLME-KAZBKCHUSA-N	388.095	-1.425	0	1	GAAF	
O=NN(C[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O)[C@H](Cc1c[nH]c2ccccc12)C(=O)O	263608032	SRNPMGDQUWLAEO-MDLJMBGESA-N	395.368	-1.052	0	1	GAAF	
CC(=O)NC/C=C\CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	1772648746	ONTZQVLQMOAPLE-WZLBMUFMSA-N	391.432	-1.348	0	1	GAAF	
CO[C@@]12C[C@]3(C)O[C@@H](O1)[C@]1(CO)[C@@H]2C[C@@]31O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356353351	MSPXCTHETPQCIC-DMNLQNFXSA-N	390.385	-2.568	0	1	GAAF	
CC(=O)O[C@@]1(C)C[C@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356476522	FLOXQRMTDDOZKF-WHAHCVRTSA-N	390.385	-2.008	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	2356655522	FRZVJDGMNCUSFA-MWRRDFJLSA-N	390.385	-1.539	0	1	GAAF	
CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	2356829459	IYMDHPKWQSRGQB-ZEUAYSIHSA-N	384.290	-4.559	0	1	GAAF	
COc1nc(O)c2c(Br)nn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48995335	NMHDFXFZVVMJQZ-VITAEQTISA-N	377.151	-1.086	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356514267	BNFFXQFOYCHESC-OTVYUZCLSA-N	394.417	-2.376	0	1	GAAF	
C[C@@]1(O)C(=O)OC[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@]2(C)O	2356621850	SFLJKERWIWKVDG-OUWVRMPSSA-N	378.374	-3.134	0	1	GAAF	
NCC(=O)N1CCN(C(=O)c2cccs2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	25431037	IBSRTYHLMCXCBS-RYUDHWBXSA-N	393.469	-1.245	0	1	GAAF	biogenic
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	85911512	OWQQMQRFNZHYAU-ICTVWZTPSA-N	388.413	-1.185	0	1	GAAF	in-man
CC(C)=CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854273	MVLVZZLLWUAMRM-AZXFWZFTSA-N	394.373	-3.239	0	1	GAAF	endogenous,in-man
CO[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O	102842252	PQSWEAAJVJWACO-AOXRJVLFSA-N	394.373	-3.741	0	1	GAAF	
COCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]1[C@H]32	2356477743	GFSFCSVOGLOXMO-SINATNHOSA-N	386.353	-2.213	0	1	GAAF	
C/C(=C\CNc1ncnc2[nH]cnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	35847149	UUPDCCPAOMDMPT-GIHYWFGSSA-N	381.389	-1.472	0	1	GAAF	endogenous,in-man
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O	96095032	DDPKBJZLAXLQGZ-KBIXCLLPSA-N	390.393	-3.004	0	1	GAAF	in-vitro
CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)CC2=O	587491986	XZIABMFDFJICKP-AOEXVQCMSA-N	386.397	-1.525	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(CO)CC[C@H]12	2356493499	VGLLGNISLBPZNL-SRRGIFPFSA-N	388.369	-2.085	0	1	GAAF	
CNCc1cn(C[C@@H]2O[C@H](CC(=O)NCc3cccnc3)[C@H](O)[C@@H]2O)nn1	2356856167	RXZPZJQPGDKTHY-YQFWSFKMSA-N	376.417	-1.412	0	1	GAAF	
CSc1nc(N)c2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48998994	OMVJKUUUXALRAO-ODDSTHBYSA-N	379.402	-1.128	0	1	GAAF	
CO[C@@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC	64633756	QFMCJDANIUEKGZ-DPZNFSIDSA-N	380.390	-1.463	0	1	GAAF	in-vitro
NC(=O)c1cccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12	587222277	SHVPXJDETQDYMB-SCZZXKLOSA-N	377.357	-1.034	0	1	GAAF	
COC[C@H]1O[C@](COC)(O[C@H]2O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2356383733	XCYYEVBZSZMCOZ-DXMYFIMHSA-N	384.378	-3.433	0	1	GAAF	
CC(=O)O[C@]1(C)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@@H]3O)[C@@H]21	2356513192	VLUFXANAEVBCNO-SGLJTGBYSA-N	390.385	-1.864	0	1	GAAF	
COC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@]1(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356822396	FVAIJXKCYZKCGF-BVINQPOHSA-N	376.358	-2.314	0	1	GAAF	
O=C(O)Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc12	15206317	QFIOCPUZLBGHSQ-YHAGNCMBSA-N	382.321	-1.401	0	1	GAAF	
COc1cc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	26988439	ZQSHPWNKSZDOEK-JNOZFCTMSA-N	387.341	-1.666	0	1	GAAF	
NCCCC(=O)NCC(=O)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O	27997119	IZNJDIMYOUHOFP-GFCCVEGCSA-N	386.430	-1.611	0	1	GAAF	
CC(C)[C@@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49124789	JDFJYCBTMDQRCH-JNSYVGBKSA-N	386.361	-3.292	0	1	GAAF	
COC(=O)C[C@H](NC(=O)CNc1nc(NC(C)=O)[nH]c2ncnc1-2)C(=O)OC	653878785	REKCIHPCXSKJGJ-QMMMGPOBSA-N	393.360	-1.104	0	1	GAAF	
C[C@H](O)[C@@H](C)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14916907	IXOASERJLNPXSS-OVOMPRKXSA-N	384.378	-3.963	0	1	GAAF	endogenous,in-man
Cn1nnc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ncn2c1=O	1772617849	NXUMKDNIMSUOBL-UHFFFAOYSA-N	377.386	-1.557	0	1	GAAF	
CC(C)=CCO[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	86049944	IBDIFTBEAJHIPD-GCGZZSRJSA-N	380.390	-2.766	0	1	GAAF	in-man
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@H]2C	238739082	MTMCJGRBRGDLOQ-UYPBNMMMSA-N	390.385	-2.151	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccccc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235750	QYOOXZDHRUWMMP-CXECBNLGSA-N	381.385	-1.923	0	1	GAAF	
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CC(=O)NC(=O)N1	26268233	WFINBZNSRRTHQC-HBNTYKKESA-N	391.388	-2.489	0	1	GAAF	
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCSC[C@@H](O)C[C@@H](O)CC(=O)O	27729660	VWUOBRRBHWMMAM-TYNCELHUSA-N	394.490	-1.054	0	1	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C[C@@]3(C)C[C@@H](O)CN3)O2)c(=O)[nH]c1=O	28226916	QQJZDXXMFYEMRX-CXCJMXGLSA-N	382.417	-1.887	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	85911507	OWQQMQRFNZHYAU-BSPHMWTBSA-N	388.413	-1.185	0	1	GAAF	in-man
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	253635341	XGUZGCFMUOQULB-AJJJOWDJSA-N	380.354	-5.111	0	1	GAAF	
COC[C@@H]1O[C@@](COC)(O[C@H]2O[C@H](COC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	2356683837	FLOAPNLBLTYBSN-VDRROKHESA-N	384.378	-3.433	0	1	GAAF	
NCC(=O)N[C@@H](CCC[C@H](NC(=O)CN)P(=O)(O)O)P(=O)(O)O	5887579	HZLIYXKJDMAPBT-RKDXNWHRSA-N	376.243	-2.686	0	1	GAAF	
CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	28709840	RXGQIRTWYDZNID-NHULRPGXSA-N	388.406	-2.272	0	1	GAAF	
COC(=O)[C@@H]1CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	38321726	DKUJPZVAHYXRHF-ZHIYCLGVSA-N	390.385	-2.497	0	1	GAAF	biogenic,in-vitro
Nc1ncnc2c1nc(NCP(=O)(O)O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	40943146	LLVDGBAWSZIMKD-KQYNXXCUSA-N	376.266	-2.433	0	1	GAAF	
CCCC=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356404382	MOOXSHZEQJWTJN-YKXKEMOVSA-N	394.417	-2.378	0	1	GAAF	
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H](CO)N(C)C(=O)C4=C[C@]3(O)[C@@H]2O)C(=O)C1(C)C	2356433566	NEEWDQXYMAKGIR-ZMDPEPLQSA-N	380.397	-1.838	0	1	GAAF	
CO[C@H]1O[C@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O	2356609600	HJAFVSGVEKWYCB-ZSQWCDDUSA-N	385.366	-5.416	0	1	GAAF	
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	13548131	MDSQIQSLWQTQDK-UMMCILCDSA-N	379.222	-3.276	0	1	GAAF	in-vitro
Nc1ncnc2c1ncn2[C@@H]1C[C@H](C[S@](=O)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	253637122	DFDWPCCVUMHAQZ-LBBZRQLGSA-N	398.445	-1.758	0	1	GAAF	
N[C@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O	587224030	LSDVPQUDFQVBMN-RFZPGFLSSA-N	384.374	-1.349	0	1	GAAF	
CC(C)(NC(=O)CO)C(=O)Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	27852537	LILHXLXWWWPPCB-HNXYORABSA-N	386.361	-3.320	0	1	GAAF	
C[C@H](O)[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33831744	MYQCQYWRQBLOTC-YRYXCMKDSA-N	376.358	-2.397	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@H](O)[C@H]12	40880694	MTMCJGRBRGDLOQ-QCBYNKRRSA-N	390.385	-2.151	0	1	GAAF	
NC(=O)NC[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)[C@H](O)C[C@@H](O)[C@@H](N)CO)C(N)=O	14888032	FYIPKJHNWFVEIR-ORNLFTCCSA-N	396.401	-6.895	0	1	GAAF	biogenic
CCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438578	LOVPBJMHVBJKQS-GXCIJMKGSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
NCCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	19369653	NXDGOVLMLAOEFZ-VXGBXAGGSA-N	388.421	-1.770	0	1	GAAF	
Nc1nc2c(ncn2[C@@H]2O[C@H]3C[C@@](CC(=O)O)(C(=O)O)O[C@H]3[C@H]2O)c(=O)[nH]1	28230997	ZAKOTZHHTPBDQT-LIIZFFKZSA-N	381.301	-1.953	0	1	GAAF	
O=C(O)[C@H]1[C@H]2C(=O)N(CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]2[C@@H]3C(=O)N(CO)C(=O)[C@@H]3[C@@H]12	17142509	WHNRUIRCQKHADD-QSGVJCQESA-N	396.308	-3.250	0	1	GAAF	
Cn1cnc(C[C@H](NC(=O)[C@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1	29327177	SFHRGIWZPBPAKE-AGIUHOORSA-N	376.417	-1.798	0	1	GAAF	
CO[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC	2356478045	QFMCJDANIUEKGZ-CXIXXJMESA-N	380.390	-1.463	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OP(=O)(O)O)c(=O)nc1O	2356674871	XGKAUISHHGHHCF-AMCGLFBUSA-N	382.218	-2.696	0	1	GAAF	
NCC(=O)N1CCN(C(=O)c2ccccc2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	8299439	MCHUHJDZVBSRBJ-GJZGRUSLSA-N	387.440	-1.307	0	1	GAAF	biogenic
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)COC(=O)[C@@H](C)O	238752369	XXNWSGSWDRDYLR-DSNQPFHISA-N	381.334	-3.940	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@H](O)[C@H](O)[C@@H]1O	253634166	PSPRWHOGKOTIMH-JJNHKMKCSA-N	391.465	-2.030	0	1	GAAF	
COC(=O)CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C3CCN(C)CC3)C2)C1=O	2356291173	MXITZKXWGDCPEM-ZIAGYGMSSA-N	380.445	-1.888	0	1	GAAF	
C[C@@H](O)[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356537971	MYQCQYWRQBLOTC-PVWHNXHFSA-N	376.358	-2.397	0	1	GAAF	
O=C(O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C(=O)O)CC[C@@H]12	2356579825	KBSHFBMEJDATRW-VPPQTBLSSA-N	388.325	-2.081	0	1	GAAF	
C[C@H]1O[C@H](OCCCCCCNC(=O)[C@@H](N)CCC(N)=O)[C@@H](O)[C@@H](O)[C@@H]1O	29554205	KCABXNHWRVZDFA-NVZDUKLOSA-N	391.465	-1.900	0	1	GAAF	
C[C@]1(O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O)(O)[C@H]3O)[C@H]12	238775298	XFXYMIFVKTXAAW-MJXXQEHYSA-N	380.346	-4.144	0	1	GAAF	
C[C@@H]1N[C@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	253637789	YDNAGMLOLXKHMZ-BTNRLSLSSA-N	397.428	-2.166	0	1	GAAF	
Cn1c(N)nc(=O)c2c1N([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)CN2Cc1ccccc1	254169293	WWJNIOCQZOFJCZ-ABYLEIOUSA-N	389.412	-1.414	0	1	GAAF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(O)nc(S)nc2[nH]1)C(=O)O	587223314	KLTBJCFIUGMJCL-CRCLSJGQSA-N	384.374	-1.349	0	1	GAAF	
COc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	1857610967	CJPZKCWNOSJROB-WAUSKZQCSA-N	378.342	-1.766	0	1	GAAF	
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356313548	IJVLHLCOMOKFHH-JOPQWJGLSA-N	384.334	-4.826	0	1	GAAF	
N=C(N)NCCC[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O	5376846	XZIAPLIBJVVIDB-QWHCGFSZSA-N	382.465	-1.190	0	1	GAAF	biogenic
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	27421846	DEDGWGRBYGQEIJ-UKJIMTQDSA-N	375.422	-1.094	0	1	GAAF	
C[C@@H](O)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O	45356571	IEEHOIHSXFCIGH-DKBJSJLHSA-N	379.413	-1.402	0	1	GAAF	
CC1=C2C[C@H]3OC(=O)[C@H](O)[C@]4(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]([C@]2(C)[C@H](O)[C@@H](O)C1)[C@]34C	103886978	KHGBORGCCDJDRD-ZQZZLMIBSA-N	398.452	-1.150	0	1	GAAF	
CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	198659442	SFLYHLDZSLIEMY-PEXIWSMMSA-N	394.417	-2.378	0	1	GAAF	
Cc1ccc(NC(=O)N[C@@H]2C[C@](O)(C(=O)NCCC(N)=O)C[C@H](O)[C@H]2O)cc1	2356347146	COCJMXAJNGDANK-VAGZCVSGSA-N	394.428	-1.277	0	1	GAAF	
O=[N+]([O-])OC[C@H](CCCC(O)(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]	28121686	PUCBWHIJRAWDRD-YFKPBYRVSA-N	384.127	-1.057	0	1	GAAF	
Nc1ncnc2c([C@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)n[nH]c12	49015842	IRJBTFARPMCXJX-AGUDZFMXSA-N	384.418	-1.368	0	1	GAAF	
C[C@@H]1[C@H](O)[C@H]2OC(=O)[C@@H]3[C@@H]2[C@@H]1CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716695	VFBJKEKWRZAYGB-MBOKWUCDSA-N	376.358	-3.056	0	1	GAAF	
C[C@H](O)CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356857398	SIAVLHRKFDCBGC-GUBZILKMSA-N	379.435	-1.632	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356710448	DRPMMLWYLAPTPK-DYEAIXSLSA-N	383.405	-1.771	0	1	GAAF	
N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)[C@H](O)[C@H](N)C(=O)O	255272112	USXKBURXVCBLKJ-JYMWTSDGSA-N	392.321	-6.530	0	1	GAAF	
C[C@@H]1O[C@@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@@H](O)[C@H](O)[C@@H]1O	169313794	PSPRWHOGKOTIMH-KMJZIOSZSA-N	391.465	-2.030	0	1	GAAF	
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2CCC[C@@H]([C@H](C)N)O2)[C@H](O)[C@@H]1N(C)C(=O)CN	64548902	NFDZYFNCGOKALW-JNATVQMJSA-N	390.481	-2.523	0	1	GAAF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]2SC1	141609260	BPLKPIOTILBFCW-BXKDBHETSA-N	392.411	-1.667	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NC[C@H](O)CP(=O)(O)O	26577045	UJNJDHKUKLKZBI-QXEWZRGKSA-N	383.338	-2.026	0	1	GAAF	
O=C(O)[C@]1(OP(=O)(O)O)C[C@@H](O)[C@@H](O)[C@H]([C@H](O)COP(=O)(O)O)O1	29347770	BNYGJJDTTAUJHL-HRJVDPJDSA-N	398.150	-3.143	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H]1O	95920956	URUDPLVSVSVLMS-BAYGWTFKSA-N	379.318	-4.007	0	1	GAAF	in-vitro
C[C@H](NC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1)C(N)=O	2356308858	FLQCEEJYLREMDO-UXQLHWPHSA-N	398.391	-1.448	0	1	GAAF	
CN1C=C(C(N)=O)[C@@H]2C[C@H](O)[C@](NC(=O)CS(N)(=O)=O)(C(=O)O)[C@@H]2C1	5493694	VZRFZUPFQKSXPV-DUWABBFASA-N	376.391	-3.474	0	1	GAAF	biogenic
COc1cc(/C=C/C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	14930934	XRKBRPFTFKKHEF-ONRQGWJQSA-N	386.353	-1.234	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)C[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	253859885	LVJBLHWPZCFBTN-ZKSVUJDCSA-N	379.435	-1.736	0	1	GAAF	
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	95914558	ILFYXIFDFPMSPU-FCPQXWLQSA-N	386.350	-5.381	0	1	GAAF	biogenic,in-vitro
CC1=CC(=O)O[C@@H]1[C@]1(C)C[C@@H]2OC(=O)[C@H](O)[C@]3(O)[C@H](C)[C@H](O)[C@@]4(O)OC[C@@]23[C@@H]41	2356380964	WVSIBFDYALDOEO-CBKXSRBFSA-N	396.392	-1.383	0	1	GAAF	
CO[C@H]1O[C@]2(C)CC(=O)[C@H]3C[C@]2(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]13CO	2356778836	FICAFDZLGACQCA-QCFGDVEKSA-N	390.385	-2.726	0	1	GAAF	
O=C(O)c1ccc(O[C@H]2O[C@@H](COS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc1	85772436	BJNRLZLNIUCLKY-KSLZLVKMSA-N	380.327	-1.609	0	1	GAAF	
OC[C@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	141333461	ILFYXIFDFPMSPU-IETMTXJXSA-N	386.350	-5.381	0	1	GAAF	
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CC1)C(N)=O	221996855	NDLWVNDLOKXIDO-IHRRRGAJSA-N	385.465	-2.133	0	1	GAAF	
CC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1	33902779	DZSDDKNXMARQMJ-XSXSIECYSA-N	392.518	-1.247	0	1	GAAF	in-vitro
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	257568396	VNIXZLMYLWKZLU-MUWAREIFSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CO[C@H]1[C@H](O)[C@@H](O[C@H](C)[C@@H](O)c2cnc3[nH]c(=N)nc(O)c3n2)O[C@@H](C)[C@H]1O	2356714981	BPYVAMUCYHHHRM-YKTKCRPZSA-N	397.388	-1.542	0	1	GAAF	
N=C(N)NCCC[C@H](Nc1c(N[C@@H](CC(=O)O)C(=O)O)c(=O)c1=O)C(=O)O	103130302	JQUMNWSOARKTFA-WDSKDSINSA-N	385.333	-2.249	0	1	GAAF	
CN1C(Br)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(=O)[C@H]21	169319308	WGHUCFVNYQKFRO-NRDHGAROSA-N	375.179	-2.316	0	1	GAAF	
Cn1c(=O)c2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2n(C)c1=O	201474941	IAEOYOYWGHKXGW-UHFFFAOYSA-N	382.442	-1.464	0	3	GAAF	
CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@@](CO)([C@H](O)CO)O1	85877420	RYNMENUEBZLOQZ-HMMVDTEZSA-N	382.406	-3.155	0	1	GAAF	in-man
O=C(Oc1c(CO)[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1OCCCO	2356293153	KXKCWIBLZQCFGA-XLMAVXFVSA-N	397.380	-1.226	0	1	GAAF	
CC(=O)O[C@]1(C)CC[C@@]2(O)C=CO[C@@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	2356583826	IZBSPNKFNIQBCC-GUPYFIKESA-N	390.385	-1.864	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	13549361	IXWNIYCPCRHGAE-FIFXNGCDSA-N	383.350	-5.253	0	1	GAAF	in-vitro
C[C@H](O)[C@H](NC(=O)[C@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O	39822519	YKBSXQFZWFXFIB-RNJOBUHISA-N	375.470	-1.993	0	1	GAAF	biogenic
CN(CCCCON)C[C@H]1O[C@@H](n2c(O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O	40873027	ZOLZMJNERKHVOE-IDTAVKCVSA-N	383.409	-1.664	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	64633991	KFEUJDWYNGMDBV-BDJFECEOSA-N	383.350	-5.253	0	1	GAAF	in-vitro
CC(=O)O[C@@]1(C)CC[C@@]2(O)C=CO[C@@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	2356583828	IZBSPNKFNIQBCC-MJJXRLSDSA-N	390.385	-1.864	0	1	GAAF	
C[C@@H]1C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356768976	YQLBRAQABHCUCV-WGWXAITHSA-N	376.358	-2.239	0	1	GAAF	
NS(=O)(=O)c1cccc(NC(=S)N[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c1	28825910	UGNXAPCRFHTOCF-ZIQFBCGOSA-N	393.443	-2.580	0	1	GAAF	
CC1=C(C(=O)O)[C@@H]2C[C@H](O)[C@H](C)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356378827	WRRXIPLQEDMJBQ-VXYJJABGSA-N	390.385	-1.849	0	1	GAAF	
COc1cc(C=CC(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356573024	XRKBRPFTFKKHEF-FGYQQCIJSA-N	386.353	-1.234	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)N(O)C(=N)N3C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@]23N1	2356839731	LXMSYIPFYRQITQ-LHWDYIOQSA-N	395.354	-3.439	0	1	GAAF	
O=C(O)CCN1C(=O)[C@H]2C3C=CC([C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]34)[C@H]2C1=O	2546584	YSBXBRVNFWEUCH-HQFYAATASA-N	390.348	-1.046	0	1	GAAF	
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O[C@H](P(=O)(O)O)O[C@H]43)c2[nH]1	12504496	GKAPYWCOOQBBHV-KXSYMAMXSA-N	375.234	-2.163	0	1	GAAF	in-vivo
O=[P@@](O)(O[C@H]1[C@@H](O)[C@@H](O)CO[C@H]1O)O[C@@H]1[C@H](CO)O[C@](O)(CO)[C@@H]1O	13309267	IVRNACYEVCBELO-DDEHUCQNSA-N	392.250	-4.640	0	1	GAAF	biogenic
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	59206522	JNNGEAWILNVFFD-KDQCXWMOSA-N	376.358	-2.239	0	1	GAAF	in-vitro
COc1cc([C@H]2O[C@@H]3[C@H](O[C@@H](CO)[C@H](O)[C@H]3O)O[C@@H]2CO)cc(OC)c1O	136386658	OPZHDDBSGCGGIM-PVNVROPPSA-N	388.369	-1.334	0	1	GAAF	
CNC(=O)[C@@H]1O[C@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H](O)[C@H]1NC(N)=O	253738147	POEKEDVCVBZGCK-BQSDXXAGSA-N	384.784	-1.437	0	1	GAAF	
O=NN(C[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	263608029	SRNPMGDQUWLAEO-BWJWTDLKSA-N	395.368	-1.052	0	1	GAAF	
COc1cc([C@H](CO)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356409257	CYJJOAKBAPSJOW-WPVRVZCUSA-N	390.385	-1.698	0	1	GAAF	
N[C@@H](CCCCN[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)C1=O)C(=O)O	3869926	BZFCRRVQZCIOBA-CQKCGHAMSA-N	386.294	-2.717	0	1	GAAF	in-vitro,metabolite
COc1ccc2c(c1)O[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2OC	13481688	UOASSFRPBORTCT-KIMVHHQLSA-N	387.341	-1.875	0	1	GAAF	in-man
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC[C@H]2O	238787363	RNFCHDXPRQYOAB-NRLQVXEQSA-N	376.358	-2.397	0	1	GAAF	
CO[C@@H]1[C@H]2C[C@H]3OC[C@](O)([C@@H]1O)[C@@H]2[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O3	2356636655	PQSWEAAJVJWACO-ARXPTOJTSA-N	394.373	-3.741	0	1	GAAF	
NCC(=O)N1CCN(C(=O)C2CCCCC2)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1	25430398	BYEMMQLXZLOMLQ-CABCVRRESA-N	393.488	-1.040	0	1	GAAF	biogenic
O=C(O)[C@]1(OP(=O)(O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)COP(=O)(O)O)O1	29347773	BNYGJJDTTAUJHL-JDSYOCTRSA-N	398.150	-3.143	0	1	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@H](CNC(=O)C[C@]3(C)C[C@H](O)CN3)O2)c(=O)[nH]c1=O	40506557	QQJZDXXMFYEMRX-ZBRGCBALSA-N	382.417	-1.887	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C	96095024	OMFMCIVBKCEMAK-CYDGBPFRSA-N	388.465	-1.433	0	1	GAAF	in-vitro
CC(=O)OC[C@H](CO[P@@](=O)(O)O[C@@H](CN)[C@@H](O)[C@@H](O)CO)OC(C)=O	231940878	YMLNIXQPYOQSCQ-RHYQMDGZSA-N	389.294	-2.344	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(c2ccccc2)CC1	2356417984	TUQQTIKUBVNXIB-YLFCFFPRSA-N	385.486	-1.153	0	1	GAAF	
C[C@H](O)[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O	2356535962	MGJLBZFUXUGMML-RNJOBUHISA-N	375.470	-1.993	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(F)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587236069	XWJNGRJUVIIGMK-CXECBNLGSA-N	399.375	-1.784	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(CO)CC[C@H]12	2356493498	VGLLGNISLBPZNL-HKGQVLQUSA-N	388.369	-2.085	0	1	GAAF	
O=C(O)c1ccc(O[C@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356642278	BJNRLZLNIUCLKY-OQEOFVATSA-N	380.327	-1.609	0	1	GAAF	
NC(=O)c1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4824373	DMXIHKQKBYZIHM-GTWRCXMXSA-N	388.178	-1.514	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	13522270	ZTAQMRJGWYNIJC-VQPBACBFSA-N	385.406	-2.042	0	1	GAAF	
N=C(N)NCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN	95591025	BZXCFBGVGMQRGH-KBPBESRZSA-N	386.545	-1.564	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(C)(C)SN=O	253664787	MPJKBQQBYUJGPA-CSPOZKQCSA-N	381.407	-2.400	0	1	GAAF	
CCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356423146	ORHSFZRDKVQIOW-WPUMOJKTSA-N	382.406	-2.542	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1OC2=C[C@](C(=O)O)([C@H](O)C(=O)O)O[C@@H]2[C@H]1O	83921972	IAPZXUKYTCQQFE-FTRAOVNNSA-N	379.285	-2.150	0	1	GAAF	in-vitro
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@@H]12	2356543979	XJOPDXRZTFGTIW-MTUVKJEMSA-N	376.358	-2.238	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356815226	HSLPGJMSSKIFQF-XNISGKROSA-N	387.482	-2.195	0	1	GAAF	
C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	16035841	JVTMTFMMMHAPCR-UBHSHLNASA-N	392.460	-1.106	0	1	GAAF	biogenic
CC(=O)O[C@]1(C)C[C@H](O)[C@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	45387102	FLOXQRMTDDOZKF-POQLYTHUSA-N	390.385	-2.008	0	1	GAAF	
NC(=O)NC[C@H](NC(=O)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)C[C@@H](O)[C@@H](N)CO)C(N)=O	49070453	FYIPKJHNWFVEIR-VTAUKWRXSA-N	396.401	-6.895	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	49089673	ZJUKTBDSGOFHSH-PCQSUOBHSA-N	384.418	-1.437	0	1	GAAF	
NCCCS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	58638696	GCNSCCULRVBOML-QYVSTXNMSA-N	387.422	-2.704	0	1	GAAF	in-vitro
NCCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O	58649786	XUVXRCKZTRKVOD-QCNRFFRDSA-N	380.294	-2.073	0	1	GAAF	in-vitro
O=C(CCCC1CCCCC1)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	98208992	XAMJEPWYNXYYBT-BURFUSLBSA-N	377.478	-1.006	0	1	GAAF	in-vitro
Nc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O	2356345219	MVVUNNGPSNCMMK-LNSPPBFMSA-N	379.258	-1.658	0	1	GAAF	
CCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356401926	UEJRJWDCFDAXKG-PXDSVCOJSA-N	380.390	-2.768	0	1	GAAF	
CC(=CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c12)CO	2356699192	HTDHRCLVWUEXIS-FFFICINHSA-N	381.389	-1.851	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O	49000229	MEKRNVYIIASAEQ-XECJCTFXSA-N	396.429	-1.424	0	1	GAAF	
Cn1c(=O)c2c(ncn2Cc2cn(C[C@@H](O)P(=O)(O)O)nn2)n(C)c1=O	103278355	KYYQUXWKXRSUFF-QMMMGPOBSA-N	385.277	-2.430	0	1	GAAF	
CSc1nn([C@@H]2O[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857614865	KSULIUAOMXPISB-WWLWPKCJSA-N	392.419	-2.030	0	1	GAAF	
CC(C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@](CO)([C@@H](O)CO)O1	257537450	RYNMENUEBZLOQZ-OXQVVHCJSA-N	382.406	-3.155	0	1	GAAF	endogenous,in-man
Cn1cccc1C(=O)N1CCN(C(=O)CN)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	8299554	TVQQHYJMNIQITC-JSGCOSHPSA-N	390.444	-1.968	0	1	GAAF	biogenic
C=CCNC(=O)N[C@H]1C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	34379738	YOPQWIDKFWJYCB-WCQYABFASA-N	389.416	-1.511	0	1	GAAF	biogenic
O=C(O)[C@@]1(OP(=O)(O)O)C[C@@H](O)[C@@H](O)[C@H]([C@H](O)COP(=O)(O)O)O1	29347777	BNYGJJDTTAUJHL-BFHATVPZSA-N	398.150	-3.143	0	1	GAAF	
NCC(=O)N1CCN(C(=O)c2cccs2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O	5433776	IBSRTYHLMCXCBS-NWDGAFQWSA-N	393.469	-1.245	0	1	GAAF	biogenic
NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1O[C@@H]1C(=O)O	15204462	CDANUSUTFSNLOG-MJBXVCDLSA-N	391.428	-1.264	0	1	GAAF	biogenic
O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(O)nc(Cl)nc32)[C@@H](O)[C@H]1O	49032501	PDEHTPJGNSQPMN-WUZBBMAGSA-N	382.653	-1.086	0	1	GAAF	
O=C1CNCC(=O)N1CCCN1CCN(CCCN2C(=O)CNCC2=O)CC1	1772600249	UGMKYQUIKXYRDV-UHFFFAOYSA-N	394.476	-2.699	0	1	GAAF	
COC(=O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1CC[C@@]2(C)O	2356632010	BQXQDBZRAAHYSV-VDAIKWHKSA-N	390.385	-2.007	0	1	GAAF	
CC(=O)Oc1cc(C=CC(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356709017	LMWBPEONLFPMMS-LMLQULGWSA-N	384.337	-1.112	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	11726789	LMXOHSDXUQEUSF-LZDSCFJJSA-N	381.393	-2.063	0	1	GAAF	
COc1ccc2c(c1OC)O[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	15047384	VKCKUXJIUMKEJF-IEJSZLKDSA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
CCCCCCn1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106299	ZSMJDNFUMFWHQS-AGSIJNCFSA-N	383.405	-1.340	0	1	GAAF	
C[C@H]1C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	144794022	YQLBRAQABHCUCV-JCUQURLMSA-N	376.358	-2.239	0	1	GAAF	
O=C(Oc1c(CO)[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1OCCCO	2356293150	KXKCWIBLZQCFGA-UIBIWLFHSA-N	397.380	-1.226	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356342169	LJORHONFMDUUHP-MSGQMMKOSA-N	397.333	-5.161	0	1	GAAF	
CCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356401927	UEJRJWDCFDAXKG-VAFGAORESA-N	380.390	-2.768	0	1	GAAF	
CCc1cc(=O)c2c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2o1	2356545477	JWDRIDMXLYRSLU-FWGRZNJNSA-N	384.337	-1.055	0	1	GAAF	
O=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCCN1CCOCC1	95570510	AUWVKCOQVMRTCV-HOFRNYQASA-N	396.400	-2.840	0	3	GAAF	
O=c1ccn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1	13797228	FHZQKRVABILKGW-SHYZEUOFSA-N	388.162	-1.589	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1OC	14776084	DHNNEMKGTXETQO-DHTYTYEMSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
CSC[C@H](NC(=O)CC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	15261461	GKIHDWYFYBDIIK-HLTSFMKQSA-N	393.418	-1.540	0	1	GAAF	endogenous,in-man
CC(C)=CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	86049938	NYSQQJIJJJAWCE-JDTYZINLSA-N	380.390	-2.768	0	1	GAAF	in-man
CO[C@@H]1[C@@H](C(=O)O)O[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](OC)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	95889710	GKFPPCXIBHQRQT-LISXDGHCSA-N	398.317	-3.904	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	2356406401	VNIXZLMYLWKZLU-NAOTZFITSA-N	385.325	-2.520	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O	2356684162	KWDXXNWKTRGMDM-OZRXBMAMSA-N	381.337	-3.423	0	1	GAAF	
CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(C)=O)CCC1)C(N)=O	149750643	PJATUOUEZBIJQT-RYUDHWBXSA-N	397.480	-1.827	0	1	GAAF	
CC(C)[C@@]12C[C@@]3(O)[C@]4(O)[C@@](C)(O1)[C@@]1(O)O[C@]4(O)[C@]4(O)[C@H](C)CC[C@]4(O)[C@@]3(C)[C@H]12	257462788	KFWCNRCQYZWAFT-RFPYXTRJSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@@](CO)([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CC2=O	587476506	CPUJSTZEUBZPQL-WGMGUUHVSA-N	386.397	-1.523	0	1	GAAF	
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]21	169294052	JNNGEAWILNVFFD-IYQHRRAUSA-N	376.358	-2.239	0	1	GAAF	
COc1ccc2c(c1)O[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	2356475242	UOASSFRPBORTCT-PFOYJRTASA-N	387.341	-1.875	0	1	GAAF	
COC(OC)[C@H](OC)[C@@H]1OC[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480948	XMUYQZDMXJHUBE-QUCDNLDZSA-N	384.378	-3.435	0	1	GAAF	
COC(=O)[C@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)NC(C)C	25429100	UUHQHICGUWUTID-QWRGUYRKSA-N	378.451	-1.272	0	1	GAAF	biogenic
Cc1cn([C@H]2C=C[C@@H](CNC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26483780	NZJOJNOTAJWYIR-YRXQGLPXSA-N	397.340	-1.905	0	1	GAAF	
CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@@H](O)[C@@]23CO[C@]4(C)[C@@H](OC(=O)[C@H](O)[C@@]42O)[C@H](O)[C@H]13	38897071	FMWOBHDJHZMMIM-ZUTQTTNMSA-N	396.392	-1.588	0	1	GAAF	biogenic,in-vitro
CC(=O)OC[C@@H](CO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)=O	2356646596	IESIZHQYUZSJOM-DEPYFDJDSA-N	380.346	-2.132	0	1	GAAF	
COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	15047363	UOASSFRPBORTCT-KQDIHMBZSA-N	387.341	-1.875	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H](C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22055765	MPJKBQQBYUJGPA-XKVSGUBFSA-N	381.407	-2.400	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](O)CC[C@@H]12	2356747713	RNFCHDXPRQYOAB-GRYGVGCQSA-N	376.358	-2.397	0	1	GAAF	
C[C@@H]1O[C@@H](OCCOCCOCCn2cc(CO)nn2)[C@@H](O)[C@H](O)[C@@H]1O	299836146	MRTVJZGULPIGCI-INMIOYRUSA-N	377.394	-2.352	0	1	GAAF	
C[C@H](CCNc1nc[nH]c2ncnc1-2)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356633237	QRZHDHJUYBONQQ-BXWDUINKSA-N	383.405	-1.441	0	1	GAAF	
C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	40165528	VYRAJOITMBSQSE-UMNZXQRGSA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
CC(=O)O[C@@H]1[C@H](S(=O)(=O)CC(N)=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	40935014	QLRUWKFNMLTQJN-XEZLXBQYSA-N	381.359	-1.962	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356717591	BSLNOSDWGPTRMK-ATEMQYAISA-N	383.350	-5.252	0	1	GAAF	
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@H]1[C@@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2	100898286	KFWCNRCQYZWAFT-UOZYCGLZSA-N	398.452	-1.015	0	1	GAAF	in-vitro
N=C1N[C@@H]2[C@@H](COC(=O)NS(=O)(=O)O)NC(=N)N3CCC(O)(O)[C@]23N1	257455029	JKKCSFJSULZNDN-INWPNSDISA-N	379.355	-3.999	0	1	GAAF	endogenous,in-man
CCC=CCCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356514270	BNFFXQFOYCHESC-VICCEGCOSA-N	394.417	-2.376	0	1	GAAF	
COC(=O)[C@H]1[C@H]2C(=O)[C@H]3[C@H](C(=O)OC)[C@H](C(=O)OC)[C@H]3C(=O)[C@@H]2[C@H]1C(=O)OC	17191318	ABROGWXICUPYEM-JZUGMFSCSA-N	396.348	-1.213	0	1	GAAF	
O=C1CC[C@H](Cc2ccc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)O1	95626100	OTBJYBQGMPICIK-QKQFAQMISA-N	384.337	-1.089	0	1	GAAF	in-man
CC1=C(C(=O)O)[C@H]2C[C@H](O)[C@H](C)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356378823	WRRXIPLQEDMJBQ-IUSMOWPSSA-N	390.385	-1.849	0	1	GAAF	
C[C@H]1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	13783807	JNNGEAWILNVFFD-HZUMSSIWSA-N	376.358	-2.239	0	1	GAAF	
COc1cc([C@H](O)[C@@H](CO)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257554720	UKYKCLFPJXHNON-ABDZMETNSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CC(C)(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	14637057	GMURXYJSTRMISD-OPWWOEGMSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
O=COC[C@H](CO[P@@](=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O)OC=O	40164574	GUBXYMKIJFOYOA-BQQZCORZSA-N	390.234	-3.979	0	1	GAAF	endogenous,in-man
CC/C=C\CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497785	NVTNXPADRDASMP-CIUULYSTSA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
CC[C@H](C)C(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356476273	GQFJRCIBYXHCSJ-QZOXPISKSA-N	396.389	-3.161	0	1	GAAF	
COc1ccc2c(c1OC)O[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	15047377	VKCKUXJIUMKEJF-IYHUJUODSA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CSC[C@H]1C(N)=O	26247522	NMZZYRWGNKBCAW-AVGNSLFASA-N	399.517	-1.228	0	1	GAAF	
CN(C)CCCn1c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27109512	NXWPMUGNRSTPKV-HMMKDHSLSA-N	384.393	-2.968	0	1	GAAF	
NC(=O)c1c(Br)n(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncncc12	53295818	CCSBTWAOCQWBFY-HIFLKKFUSA-N	389.162	-1.840	0	1	GAAF	
Cc1cn([C@@H]2O[C@H](CNc3cc(N(C)C)ncn3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	66066077	FVJUDGYKYCKIGY-QGMIFYJMSA-N	378.389	-1.568	0	1	GAAF	
N[C@@H](CSSC[C@H](N)C(=O)N1CCOCC1)C(=O)N1CCOCC1	209678776	CUKFDDYSJJRXQH-RYUDHWBXSA-N	378.520	-1.260	0	1	GAAF	
O=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)Cc2ccc(O)cc2)CO1	1857645231	FBVDYRSCVUKNJN-XXYRGVMWSA-N	398.364	-1.382	0	1	GAAF	
COC(=O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1CC[C@]2(C)O	2356632006	BQXQDBZRAAHYSV-CUVYQVDLSA-N	390.385	-2.007	0	1	GAAF	
C[C@H](CCNc1nc[nH]c2ncnc1-2)OC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356781388	IJOPWQAWCGNMBI-NURSSNHNSA-N	383.405	-1.646	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)NC(=N)N3C[C@H](OS(=O)(=O)O)[C@H](O)[C@]23N1	2356811555	BFDNPPUGEPOHCK-ISTYGWHISA-N	379.355	-3.541	0	1	GAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)[C@@H](O)[C@H]1O	2356864917	HKWPBLQPQYHGKN-NONVJHHQSA-N	379.437	-1.691	0	1	GAAF	
NC(=O)C[C@H](NC(=O)C1=C[C@H](NC(=O)[C@@H]2CCCN2)[C@H](O)[C@H](O)C1)C(N)=O	2356828720	IKHLGVBSDNCERW-OBBGECFZSA-N	383.405	-3.879	0	1	GAAF	
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCO)cc3)nc2n(C)c1=O	35847071	VNXFJFCNDLPYDS-UHFFFAOYSA-N	379.398	-1.102	0	1	GAAF	
COc1cc([C@H](O)[C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	40394443	UKYKCLFPJXHNON-ZWMPHZAGSA-N	376.358	-2.388	0	1	GAAF	
C[C@@H]1OC(=O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356733243	HQEBQNGGKFIFBW-UCSAFZGOSA-N	390.341	-2.305	0	1	GAAF	
CCCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	136502052	PSYNCYUUTFEJHA-ZYAAIRSHSA-N	396.433	-2.154	0	1	GAAF	
NCC(=O)N1CCN(C(=O)N2CCOCC2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	25431268	NURUIVAYTPRNTE-STQMWFEESA-N	396.448	-2.695	0	1	GAAF	biogenic
CO[C@H]1O[C@H](CNC(=O)[C@@H](NC(C)=O)C(C)(C)SN=O)[C@@H](O)[C@@H](O)[C@@H]1O	26575688	FVEUNAGIJBHIRS-DMMVZYGJSA-N	395.434	-1.746	0	1	GAAF	
C[C@@H]1N[C@@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	26996689	YDNAGMLOLXKHMZ-MMKGNIQMSA-N	397.428	-2.166	0	1	GAAF	
CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]2O)[C@@H](O)[C@@H]1NC(C)=O	27081618	IGFUZMWSENIJDZ-IKQIEQASSA-N	396.393	-4.633	0	1	GAAF	
O=P(O)(O)O[C@H]1C[C@@H]2O[P@](=O)(O)O[C@H]2[C@H](O)[C@H]1OP(=O)(O)O	27899017	BDMRYKYGWIFUBL-MDMQIMBFSA-N	386.079	-1.409	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cnnc(O)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235799	UNIHOSICZYJKNW-OUVXCRBYSA-N	399.360	-3.428	0	1	GAAF	
C=C(O[C@@H]1[C@H](COP(=O)(O)O)O[C@@H](n2ccc(O)nc2=O)[C@@H]1O)C(=O)O	2356342935	GIBUSWXCNXAMCD-JZKKDOLYSA-N	394.229	-1.700	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)C[C@@H](O)[C@@H]12	2356546835	SFKKPIKMISYKLY-JQEDBPCJSA-N	392.357	-3.267	0	1	GAAF	
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H]5CO[C@@]4(C[C@]3(O)[C@H]2O)C(=O)N5C)C(=O)C1(C)C	2356654019	UTEZPNBKNCRKPR-LJVRYVELSA-N	380.397	-1.597	0	1	GAAF	
CSCC[C@@H](CO)NC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	199399923	JBQQSSCTGDVNRT-YUGVXFKWSA-N	375.403	-2.614	0	3	GAAF	
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)O)[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	26391484	FFPFZZNHQLVEAT-ZWZOQYQKSA-N	375.374	-1.322	0	1	GAAF	
NC/C=C\CN(CCF)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	1857628062	HRWPTRXVULGXJH-GEFPKZSYSA-N	381.412	-1.186	0	1	GAAF	
COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)c2cnccn2)[C@H](O)[C@@H](O)C1)C(C)C	2356305505	JRFPTLYREJGVTR-MHEUCROKSA-N	392.412	-1.059	0	1	GAAF	
CO[C@H]1[C@@H](C(=O)O)O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2C(=O)O)[C@@H](O)[C@@H]1O	2356347699	XJKJWTWGDGIQRH-XVTKFSKVSA-N	382.318	-3.488	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CNC(=O)c1ccccc1	29038156	ZIGQEQQUVHQXEH-LZNONINNSA-N	394.380	-1.629	0	1	GAAF	
COc1cc([C@@H](O)[C@@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356683109	HRBNSHFVPHXBNS-VKUPVEMESA-N	376.358	-2.740	0	1	GAAF	
C[C@H](O)[C@@H]1N=C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)OC1=O	2356714913	NIMLOKNRDJCYPO-AHRXVWBLSA-N	394.344	-2.488	0	1	GAAF	
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCSC[C@H](O)C[C@H](O)CC(=O)O	27729682	VWUOBRRBHWMMAM-YWPYICTPSA-N	394.490	-1.054	0	1	GAAF	
COc1cc([C@H](O)[C@H](CO)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	85612785	UKYKCLFPJXHNON-JBZLLULBSA-N	376.358	-2.388	0	1	GAAF	in-man
COC(=O)[C@H]1O[C@H](Oc2cc(O)cc(C[C@H]3CCC(=O)O3)c2)[C@H](O)[C@@H](O)[C@@H]1O	95626144	SNIRJYJBIJKJEM-XBQLODLOSA-N	398.364	-1.000	0	1	GAAF	in-man
COC[C@@H]1O[C@H](COC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356347632	KKYVJLVDACPFAE-GHQJFXIASA-N	384.378	-4.658	0	1	GAAF	
CC(C)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	2356571054	GMURXYJSTRMISD-CFSSOIOVSA-N	381.378	-3.219	0	1	GAAF	
C[C@H](CCNc1nc[nH]c2ncnc1-2)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356633239	QRZHDHJUYBONQQ-HMUNDRIYSA-N	383.405	-1.441	0	1	GAAF	
CC(C)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)NCCC(=O)O	2356571055	GMURXYJSTRMISD-HWBGBUHASA-N	381.378	-3.219	0	1	GAAF	
CCCCCCn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106296	ZSMJDNFUMFWHQS-CYFJXOGMSA-N	383.405	-1.340	0	1	GAAF	
O=S(=O)(O)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	27407742	FKBZMXMYVAMNPS-IQEPQDSISA-N	375.363	-2.263	0	1	GAAF	
CC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@@]12C[C@@H](C[C@H](O)[C@@H]31)[C@@](O)(CO)C2=O	95913365	IXEFTAHEROTSKB-PWUISGSDSA-N	398.452	-1.457	0	1	GAAF	biogenic,in-vitro
C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O	102839010	PVTHJAPFENJVNC-YVGPMVPCSA-N	379.366	-4.328	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](NC(=O)NC2CCCCC2)C1	33743563	PCSOEBJVEXYHFX-DMVWFOPNSA-N	386.449	-1.775	0	1	GAAF	biogenic
Nc1ncnc2c1ncn2[C@@H]1O/C(=C\[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	85602693	YNKCTZQHSHSLNN-GHBFAAIGSA-N	379.377	-1.938	0	1	GAAF	
CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(C)=O)C(N)=O	149748154	LVDFYWYQVHHFSF-QWRGUYRKSA-N	385.469	-1.971	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](CO)CSCC[C@H](N)C(=O)O	169318007	XQLFDQXZBIWRON-LPEHRKFASA-N	386.434	-1.188	0	1	GAAF	
COc1cc(Cl)c2c(c1)O[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356647370	KBVVPFFIPFKXPL-UOEBJZQQSA-N	391.760	-1.178	0	1	GAAF	
Cc1cnc(CNC(=O)c2csc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)n2)cn1	61930891	GDFJKLNVMPSVPC-MBJXGIAVSA-N	396.425	-1.314	0	3	GAAF	
COC(=O)[C@H](CCSC)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	15556884	TTXANZLKCYEWIS-VIFPVBQESA-N	383.430	-1.155	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NC[C@H](N)CP(=O)(O)O	26576782	ZTQUGLCNLAPRQV-QXEWZRGKSA-N	382.354	-2.060	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	32298526	KGSIOYQZUFTKHO-KGVZYZAISA-N	383.350	-5.253	0	1	GAAF	in-vitro
COc1cc(C[C@@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c1OC	85944658	OFPQILBGSKDVRR-CSVZJFIPSA-N	390.385	-1.871	0	1	GAAF	in-man
CC(C)[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	2356709436	DTANHVFHIUOSJM-FOGDFJRCSA-N	384.437	-1.762	0	1	GAAF	
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	95599152	RBGBRAFSIKPXFG-BOHPSUBWSA-N	389.364	-2.070	0	3	GAAF	
O=C(Oc1c(CO)nc2cccc[c-]12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1OCCCO	85569279	GXQMTYRXDLOGQG-LHHMISFZSA-N	396.372	-1.440	0	1	GAAF	biogenic,in-vitro
CC1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@@]1(O)[C@@H](O)C[C@@]2(C)O	95884478	IPTRSKQQZMUJQM-DVEYYQLTSA-N	378.374	-3.074	0	1	GAAF	
CO[C@@H](C(=O)N[C@H]1CC[C@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	1857632826	FVBBTOIQETYGOA-ZYZWLILMSA-N	388.461	-1.558	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@]2(O)C(CO)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356347248	DEQNCSQCEHPYNX-PTFKHXKESA-N	394.373	-4.102	0	1	GAAF	
CC(=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)CO	2356455745	HCQVMYORTOOZOL-UGEBGDRKSA-N	397.388	-2.671	0	1	GAAF	
OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](S2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O	16052244	UISBBVOCYJQFAA-UXTOMXPUSA-N	382.391	-5.325	0	1	GAAF	in-vitro
Nc1nc(N[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(NC=O)c(=O)[nH]1	62238658	VKMYTDDVUBGBDH-GFRUICAKSA-N	381.238	-3.112	0	1	GAAF	biogenic
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	13140231	AMBQHHVBBHTQBF-KDXRTQTQSA-N	390.385	-2.151	0	1	GAAF	
CSc1nc(N)c2c3c(N)ncnc3n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48998992	OMVJKUUUXALRAO-ZDQQJBFNSA-N	379.402	-1.128	0	1	GAAF	
CCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356423147	ORHSFZRDKVQIOW-ZWMBKSOASA-N	382.406	-2.542	0	1	GAAF	
CC(=O)O[C@H]1C=C(CO)[C@@H]2[C@@H]1C=CO[C@@H]2O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356465694	DSSROTZNBIUOAZ-NESUGFNOSA-N	388.369	-2.231	0	1	GAAF	
CC(C)CC(=O)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	13370607	ZIEQNJFDWXPCBV-WSKUBRGJSA-N	396.389	-3.160	0	1	GAAF	in-man
CC(=O)N[C@@H]1[C@@H](NCCCCC(=O)O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	49807545	CXSOIDXNSUJZHQ-HFTJKPBSSA-N	390.389	-2.214	0	1	GAAF	
CO[C@]1(NC(=O)[C@@H](N)CC(=O)CC[C@@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	238742146	KJURKGLESSCVCL-RGNHYFCHSA-N	396.378	-3.431	0	1	GAAF	
CCCC=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356414541	YVFRKAACLWNICN-GWKIAGMKSA-N	394.417	-2.378	0	1	GAAF	
CCC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356666493	ALDQQSZYUDZKBF-DWTZUWIISA-N	382.406	-2.545	0	1	GAAF	
O=C(CC1CCCCC1)OC[C@H]1O[C@@H](OC(CO)CO)[C@H](O)[C@@H](O)[C@H]1O	35086683	DGKMMZKZWRQCNV-UVLCOCDESA-N	378.418	-1.323	0	1	GAAF	
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2CCC[C@H]([C@H](C)N)O2)[C@H](O)[C@@H]1N(C)C(=O)CN	64548903	NFDZYFNCGOKALW-ARIWEMRGSA-N	390.481	-2.523	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@H]1O	95920955	URUDPLVSVSVLMS-QUFRIIJPSA-N	379.318	-4.007	0	1	GAAF	in-vitro
COc1cc([C@H]2O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]2CO)cc(OC)c1O	238754040	UYXZFQQYRZUIEJ-UNICGOLGSA-N	388.369	-1.334	0	1	GAAF	
C[C@H](O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857569035	TVOCSXIMZVTDKB-ZZZDFHIKSA-N	390.378	-2.699	0	1	GAAF	
COC(=O)CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O	95580015	OSIWAKYTBPSMMK-UHFFFAOYSA-N	388.321	-1.255	0	1	GAAF	
CN[C@@H](CO)C(=O)NC[C@H]1O[C@@H](n2cnc3c(=O)nc(N)[nH]c32)[C@H](O)[C@@H]1O	199375630	ZIVQQEVIQQQPRP-YTMOPEAISA-N	383.365	-3.983	0	3	GAAF	
COc1ccc2c(c1OC)O[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	15047381	VKCKUXJIUMKEJF-CMHFMZKASA-N	387.341	-1.823	0	1	GAAF	endogenous,in-man
CC(C)C[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	39806335	IULKWYSYZSURJK-AGIUHOORSA-N	387.481	-1.192	0	1	GAAF	biogenic
CC[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356480803	RQDSCOMPNVFHRV-RRDNMKJLSA-N	386.353	-1.158	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	5759930	AMBQHHVBBHTQBF-GAZHOBMHSA-N	390.385	-2.151	0	1	GAAF	in-vitro
C[C@]1(O)[C@H](O)[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	28536397	DCMBJUSPXCDZSO-XNMVDKJESA-N	380.346	-4.493	0	1	GAAF	
N=C1C[C@]23[C@H](N1)[C@@H](CC(O)(O)NS(=O)(=O)O)N(O)C(=N)N2N=CC3(O)O	2356385203	JCYAGWARYPYNNY-UEYSZJFGSA-N	395.354	-4.524	0	1	GAAF	
O=C(C=Cc1ccccc1)OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356477976	OIHPPMVRCNQMAV-UXCAXZQLSA-N	384.381	-1.580	0	1	GAAF	
CC(=O)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@H](O)[C@H]1O	2356691857	ZBTNSISQNMLJPX-RZFFKMDDSA-N	387.462	-2.245	0	1	GAAF	
COC(=O)c1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)CSCC(=O)O)nn1	2356816494	DBRKEFJCNYCPEY-RQSQLSILSA-N	386.386	-1.294	0	1	GAAF	
COc1cc([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	31155173	JUYHDXTVLYGGTJ-BRERNLBNSA-N	376.358	-2.388	0	1	GAAF	biogenic,in-vitro
NS(=O)(=O)c1ccc(-c2cnnn2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	72124994	GMFASTYSQGMSSM-MBJXGIAVSA-N	386.386	-2.435	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	86049942	IBDIFTBEAJHIPD-QTZVKNATSA-N	380.390	-2.766	0	1	GAAF	in-man
CC(=O)N([C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	299827341	GFHJLHHKYSNWFD-NASMPJBCSA-N	383.350	-6.792	0	1	GAAF	
O=C1NCCCC[C@@H]1NS(=O)(=O)[C@@H]1CC[C@@H]2NC[C@H](C(=O)O)C(=O)[C@@H]2C1	618016673	IKBNHVYPWFEFHA-BNDIWNMDSA-N	387.458	-1.015	0	1	GAAF	
O=c1nc(O)ccn1[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2356787367	UUYNQEHFUZEDFS-PSKKXHDESA-N	376.318	-3.976	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)C(=O)NCCC(=O)O	33902977	GMURXYJSTRMISD-BGWRNRDFSA-N	381.378	-3.219	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	64633912	IXWNIYCPCRHGAE-HRPFRAFISA-N	383.350	-5.253	0	1	GAAF	in-vitro
CCc1cc(=O)c2c(O)cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2o1	2356545479	JWDRIDMXLYRSLU-IMQBETSWSA-N	384.337	-1.055	0	1	GAAF	
C[C@]1(O)C(=O)OC[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@]2(C)O	2356621849	SFLJKERWIWKVDG-CPEGJTSBSA-N	378.374	-3.134	0	1	GAAF	
NCC(=O)N[C@H](CCC[C@H](NC(=O)CN)P(=O)(O)O)P(=O)(O)O	17194482	HZLIYXKJDMAPBT-DTORHVGOSA-N	376.243	-2.686	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@H]1O	53683261	ZJUKTBDSGOFHSH-SRMDEQNCSA-N	384.418	-1.437	0	1	GAAF	in-vivo
Cc1cn([C@@H]2C[C@H](O)[C@H](CNC(=O)C[C@]3(C)C[C@@H](O)CN3)O2)c(O)nc1=O	253636465	QQJZDXXMFYEMRX-CLNABZDWSA-N	382.417	-1.475	0	1	GAAF	
CC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)OC(C)=O	13515061	IESIZHQYUZSJOM-PEZGRIKUSA-N	380.346	-2.132	0	1	GAAF	
Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2OCCF)c(=O)[nH]c1=O	48015760	MUGZYWKCXQUUJO-TURQNECASA-N	384.253	-1.433	0	1	GAAF	in-vitro
O=C1C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)CO1	85917071	ZNBBYALXAQXHJE-JELBRRRCSA-N	398.364	-1.382	0	1	GAAF	in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CCP(=O)(O)O	96272820	YWCWXZOCMORFBO-KFRVFMFJSA-N	387.278	-3.296	0	1	GAAF	
CC(=O)N[C@@H](CO)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O	98208083	JLFWJRHCFGCYAT-TVVSKHENSA-N	375.267	-2.827	0	1	GAAF	in-vitro
COc1cc([C@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2CO)cc(OC)c1O	238747381	UYXZFQQYRZUIEJ-VQTGRZPPSA-N	388.369	-1.334	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)O	2356709015	LMVOVCYVZBBWQB-QJPTWQEYSA-N	389.453	-1.899	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)N(O)C(=N)N3C[C@H](OS(=O)(=O)O)[C@@H](O)[C@]23N1	2356839732	LXMSYIPFYRQITQ-WMTVMBERSA-N	395.354	-3.439	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=S)N[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	28825895	CWIKZLKNLKXFBH-OOCWMUITSA-N	393.443	-2.580	0	1	GAAF	
C[C@@H]1O[C@@H](NCCNCCN[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	31904940	OOMPMWCWOVUHFP-WGCNATLMSA-N	395.453	-4.590	0	1	GAAF	
CO[P@](=O)(O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	33816093	LLFNFFAUNOESOH-YUTYNTIBSA-N	375.278	-1.013	0	1	GAAF	
Nc1nc2c(sc(=O)n2[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	49089142	SIWRVKUZUMPAFA-ZZGSYZFTSA-N	396.274	-2.543	0	1	GAAF	
CC(=O)N1CCN(c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	66123062	CKPVYSCKFHKPRV-XNIJJKJLSA-N	378.389	-1.894	0	1	GAAF	
CC1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@](C)(O)C[C@@H](O)[C@]12O	238773369	IPTRSKQQZMUJQM-XYBIUENPSA-N	378.374	-3.074	0	1	GAAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@](O)(C(=O)O)O[C@@H]2[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O	2356666448	YDQNYHURLBAFKH-SQBAWVPRSA-N	384.334	-4.525	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CC=C[C@H]1C(N)=O	26250380	UIZRJBPVTFXXKV-IHRRRGAJSA-N	379.461	-1.362	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590707	IBDIFTBEAJHIPD-MLDOMVLPSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
OC[C@H]1O[C@@H](Cn2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C[C@@H]5O)ncnc32)[C@H](O)[C@@H]1O	101474908	LFAJUSRSNIDJDN-UVMWLGHLSA-N	391.428	-1.121	0	1	GAAF	
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	202006431	CAVKXZMMDNOZJU-SRVKXCTJSA-N	397.432	-2.367	0	1	GAAF	
OCc1cc([C@@H](O)[C@@H](O)CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238742236	ZZGWQMQDLKZPOA-BLBJQRJWSA-N	376.358	-3.256	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cncc(C)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235243	IRBVTKBUCPBQGC-BPOSEPGKSA-N	396.400	-2.220	0	1	GAAF	
CN1CCN(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	26578616	BFXKBPPVQQSRSA-IDTAVKCVSA-N	399.839	-1.335	0	1	GAAF	
COc1cc(C(=O)N[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	26988445	ZQSHPWNKSZDOEK-NEQUNRTCSA-N	387.341	-1.666	0	1	GAAF	
NC(=O)[C@H]1CSCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O	27758761	XQEKDWWLSGZLTQ-GARJFASQSA-N	398.445	-1.984	0	1	GAAF	
O=C(O)[C@H]1[C@H]2C(=O)N(CO)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]2[C@H]1[C@@H]1C(=O)N(CO)C(=O)[C@@H]12	169369922	WHNRUIRCQKHADD-XZMUKCQDSA-N	396.308	-3.250	0	1	GAAF	
CC(=O)O[C@@]1(C)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356476520	FLOXQRMTDDOZKF-IWLGXNTLSA-N	390.385	-2.008	0	1	GAAF	
COc1cc([C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3O[C@@H]2CO)cc(OC)c1O	15216009	OPZHDDBSGCGGIM-UXYQDUMKSA-N	388.369	-1.334	0	1	GAAF	
COc1nc(N2C(=O)CN(S(=O)(=O)N(C)C)CC2=O)nc(OC)c1O	45244988	QKNHFUNNRUHGQX-UHFFFAOYSA-N	375.363	-1.819	0	1	GAAF	
CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O	149759018	GMCMRFTVFLVZQM-SRVKXCTJSA-N	399.496	-1.581	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)nc1O	2356440997	ZTPKIUNKMMFLJR-RKBOWSCOSA-N	382.218	-2.696	0	1	GAAF	
C[C@]1(O)[C@@H](O)[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	255205352	DCMBJUSPXCDZSO-SEPGLTRQSA-N	380.346	-4.493	0	1	GAAF	
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747276	GMQPFQAMVYEOOS-ZWMBKSOASA-N	382.406	-2.686	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CCC[C@@H](O)CO)[C@@H](O)[C@H]1O	13650107	IFSCNAAUPVZFBR-XULTWRPTSA-N	382.421	-1.731	0	1	GAAF	
N[C@@H](CNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C(=O)O	13760115	AIDJZQPBMUHOJS-HNNXBMFYSA-N	375.429	-1.377	0	1	GAAF	
C[C@@]12C[C@@]3(O)O[C@H](O1)[C@@]1(CO)[C@@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	103579776	LTXNSYGCFNCQRW-KBBBGYFCSA-N	376.358	-3.222	0	1	GAAF	biogenic,in-vitro
CC[C@H](C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238733055	GQFJRCIBYXHCSJ-LXPOEJLMSA-N	396.389	-3.161	0	1	GAAF	
CNS(=O)(=O)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	586942702	HIJLZVOTOMIDLF-UHFFFAOYSA-N	396.473	-1.133	0	1	GAAF	
N=C1C[C@]23[C@H](N1)[C@H](CC(O)(O)NS(=O)(=O)O)N(O)C(=N)N2N=CC3(O)O	2356385201	JCYAGWARYPYNNY-CVTKMRTPSA-N	395.354	-4.524	0	1	GAAF	
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356839129	AUIJKEIIBKNRPF-BURFUSLBSA-N	394.496	-1.037	0	1	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC[C@@H]2C[C@H]2C[C@H](O)CO)c1=O	96902737	CDXQYWGGOOTTDZ-FOLNQXHWSA-N	384.429	-1.271	0	1	GAAF	
COC(=O)CC(CC(=O)OC)(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC	2356476276	GTGRGAOFROOWEL-WYSFUMRVSA-N	396.345	-3.159	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21	96014584	VNIXZLMYLWKZLU-LGKWPGNQSA-N	385.325	-2.520	0	1	GAAF	
O=[P@](O)(O[C@H]1[C@H](O)[C@@](O)(CO)O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O	219964799	IVRNACYEVCBELO-QQQRAWAVSA-N	392.250	-4.640	0	1	GAAF	in-vitro
NCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356682793	UUOYCSHZBWMICY-JLKQOBHWSA-N	399.349	-5.886	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	87527856	DRHGSSXSNNHAAL-XFNHJMADSA-N	383.350	-5.253	0	1	GAAF	in-vitro
CS(=O)(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21	105104209	FDTCNNHAFXRTPU-XJCFNFQFSA-N	379.782	-1.343	0	1	GAAF	
NC1=NC(=O)[C@@H]2[C@@H](N=C(c3ccccc3)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	169324175	HMOTWWAZXCIZJQ-RKVXIVHXSA-N	389.368	-3.104	0	1	GAAF	
O=C(O)C1=CO[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	2356404724	VKWWRUZYBNTDHM-KEOJTXRVSA-N	390.341	-3.347	0	1	GAAF	
COc1ccc([C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356430400	UBFSPQXFYOBOKD-GQGIHEKDSA-N	390.385	-2.085	0	1	GAAF	
CC(=CCNc1nc[nH]c2ncnc1-2)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630540	UUPDCCPAOMDMPT-WCXATKCASA-N	381.389	-1.521	0	1	GAAF	
C[C@@]1(O)CC[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356677690	VLCHQFXSBHIBRV-FUPOHORLSA-N	376.358	-2.095	0	1	GAAF	
NCC(=O)N[C@H](CCC[C@@H](NC(=O)CN)P(=O)(O)O)P(=O)(O)O	5887563	HZLIYXKJDMAPBT-IUCAKERBSA-N	376.243	-2.686	0	1	GAAF	
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCNC[C@H](O)C[C@H](O)CC(=O)O	29391338	WYAUEMSHEPIZPK-YWPYICTPSA-N	377.438	-2.198	0	1	GAAF	
CC(C)O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O	98209139	OLCFKZNXXBRVTA-OKNNCHMLSA-N	381.381	-2.562	0	1	GAAF	in-vitro
C[C@]12C[C@@]3(O)O[C@H](O1)[C@@]1(CO)[C@@H]3C[C@@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	103579767	LTXNSYGCFNCQRW-UMXVZVIPSA-N	376.358	-3.222	0	1	GAAF	biogenic,in-vitro
COc1cc([C@H](CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1OC	238773962	CYJJOAKBAPSJOW-VVJBETFHSA-N	390.385	-1.698	0	1	GAAF	
COc1cc(C=CC(=O)OC[C@@H]2OC(=O)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	2356345406	PYUYAAQFJLICNF-DANNLKNASA-N	384.337	-1.026	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	13533079	KFEUJDWYNGMDBV-MMOUBBDDSA-N	383.350	-5.253	0	1	GAAF	endogenous,in-man
CC(=O)O[C@]1(C)CC[C@]2(O)C=CO[C@H](O[C@@H]3C[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]21	2356769111	ZCVRKCRGZHMMIB-JGUVOSMTSA-N	388.413	-1.201	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590703	NYSQQJIJJJAWCE-GVBKNXASSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)Cn1cc(CCO)nn1	64560467	LOBCLUJEPFNFNV-NRFQWKTPSA-N	386.361	-3.232	0	1	GAAF	
C[C@H]1OC(=O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	238769905	HQEBQNGGKFIFBW-OYKFDANWSA-N	390.341	-2.305	0	1	GAAF	
CCCC=CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356404381	MOOXSHZEQJWTJN-UTIGNYLQSA-N	394.417	-2.378	0	1	GAAF	
CC(=O)O[C@]1(C)CC[C@]2(O)C=CO[C@H](O[C@@H]3C[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]21	2356769109	ZCVRKCRGZHMMIB-FNAHJEAMSA-N	388.413	-1.201	0	1	GAAF	
O=COCC(=O)OCCO[P@@](=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	98043971	YDHAXCHJTOHGPB-WEYPZOTGSA-N	390.234	-3.977	0	1	GAAF	in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cnccc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587236045	WPFOKDBXUYBDHK-SFEJEDPTSA-N	382.373	-2.528	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12419754	IKUQEFGEUOOPGY-CPCNZPCVSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1nc(S)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	48999983	HUXVWFKUYYDDSZ-UUOKFMHZSA-N	379.291	-1.574	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1C[C@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@H]1O	253740025	SZXKXCKLGCJCHL-RMAYHROUSA-N	383.434	-1.379	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C=CCP(=O)(O)O)C(=O)O	2356622224	BMFVTRZNBFRUMH-XLPZGREQSA-N	381.278	-2.404	0	1	GAAF	
CC(=O)Oc1cc(C=CC(=O)O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356709018	LMWBPEONLFPMMS-SOKJMZBUSA-N	384.337	-1.112	0	1	GAAF	
CN(CCO)c1nc(=O)c2c(n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CCCC2	17218692	DNWNLOXKODBEMY-ADVQIIOHSA-N	385.417	-2.477	0	1	GAAF	
NC(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1	587221483	QDMDPYCREMRCBI-SCZZXKLOSA-N	377.357	-1.034	0	1	GAAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O	587608007	JOWFSGASMHVCLJ-VXNQMJGMSA-N	390.344	-1.089	0	1	GAAF	
N[C@H](CCCCNCC(=O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)C(=O)O	2356345738	ZICZRZZPXBCXCE-SNXWAXQRSA-N	388.310	-3.081	0	1	GAAF	
C[C@@H]1C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]21	2356652072	NVCZOHBDSQMFSL-LSAFXXIZSA-N	376.358	-2.239	0	1	GAAF	
C=CCNC(=O)N[C@@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	34379740	YOPQWIDKFWJYCB-YPMHNXCESA-N	389.416	-1.511	0	1	GAAF	biogenic
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]21	34825997	JNNGEAWILNVFFD-RJIZMWCYSA-N	376.358	-2.239	0	1	GAAF	in-vitro
CO[C@H]1[C@@H]2OC(=O)[C@H]3[C@@H]2[C@H](CO[C@@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C	136711329	FVKLTBGACRWXHH-RILDLBJSSA-N	390.385	-2.402	0	1	GAAF	
Cc1cn([C@@H]2C=C[C@H](COC(=O)C[C@](O)(CC(=O)O)C(=O)O)O2)c(O)nc1=O	261150067	ORSPRSGGTJQKER-KCWFYHRYSA-N	398.324	-1.065	0	1	GAAF	
COc1cc([C@@H](CO)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356409254	CYJJOAKBAPSJOW-AZQFOKQKSA-N	390.385	-1.698	0	1	GAAF	
COc1ccc2c(c1)O[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	2356475240	UOASSFRPBORTCT-GMCZJSKOSA-N	387.341	-1.875	0	1	GAAF	
CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	2356829456	IYMDHPKWQSRGQB-BVBOZCQGSA-N	384.290	-4.559	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C[C@H]1O)C(C)(C)SN=O	253859876	LVJBLHWPZCFBTN-JKCCIXDMSA-N	379.435	-1.736	0	1	GAAF	
C[C@@H]1[C@@H]2CN=C3N[C@H]([C@H](O)c4cc(O)nc(O)n4)C[C@H](C[C@H]1S(=O)(=O)O)N32	2356731429	NNXIUUKOBAFYDG-RXVKLQTHSA-N	399.429	-1.012	0	1	GAAF	
NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1	28826326	UGNXAPCRFHTOCF-ROHXPCBUSA-N	393.443	-2.580	0	1	GAAF	
COc1nc(O)c2c(Br)nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	48995337	NMHDFXFZVVMJQZ-BHBWVORQSA-N	377.151	-1.086	0	1	GAAF	
Cc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@H]2O)cc1	2356311495	WAMZAAPPQRAFQQ-WZAMWMSYSA-N	379.413	-1.670	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	2356655521	FRZVJDGMNCUSFA-IKQDURLSSA-N	390.385	-1.539	0	1	GAAF	
COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O	96095517	MLJBMAAQGRYZTK-YQBPEWJISA-N	379.406	-1.888	0	1	GAAF	in-vitro
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC[C@@H]2C[C@@H]2C[C@@H](O)CO)c1=O	169297008	CDXQYWGGOOTTDZ-YTQIUSBHSA-N	384.429	-1.271	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC=O	261496102	GUBXYMKIJFOYOA-DOJAILBCSA-N	390.234	-3.979	0	1	GAAF	endogenous,in-man
CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)OC)=C[C@H](O)[C@H]1NC(C)=O	1857596684	UFTSVVKJPDVILW-IQVWLFHZSA-N	388.417	-1.664	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1C=C[C@H]2CO	2356560462	SPCURNZYGRLEBA-IKUILLSPSA-N	388.369	-2.373	0	1	GAAF	
CCCNC(=O)OC/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	28871864	HEESRTZROFLSCP-KJJWXNPXSA-N	376.406	-1.361	0	1	GAAF	
CC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1	33902777	DZSDDKNXMARQMJ-ZVIBSYDESA-N	392.518	-1.247	0	1	GAAF	in-vitro
CO[C@@H]1[C@@H](O)[C@H](NC(C)=O)[C@H](C)O[C@@H]1O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H](O)[C@@H]1O	2356366232	CNQNSKKTSAQQTD-WWBGREMQSA-N	395.361	-3.479	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](/C=C/CP(=O)(O)O)C(=O)O	238747160	BMFVTRZNBFRUMH-MFJXDXPJSA-N	381.278	-2.404	0	1	GAAF	
CC1(C)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)CCCCNC(=O)CCNC1=O	6002431	FWWXDMMSYCNSEN-GHMZBOCLSA-N	399.448	-2.026	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](O)CC[C@H]12	238789071	RNFCHDXPRQYOAB-OSNMJEOSSA-N	376.358	-2.397	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cccnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235448	NFAOSVDFSBSAIP-OTUMZKFCSA-N	382.373	-2.528	0	1	GAAF	
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@](CO)([C@@H](O)CO)O1	2356285835	RYNMENUEBZLOQZ-NIGIQTOFSA-N	382.406	-3.155	0	1	GAAF	
CC(C)=CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590708	IBDIFTBEAJHIPD-JFGNHCCPSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)C=C[C@H]12	31155129	SPCURNZYGRLEBA-OBFZKGLGSA-N	388.369	-2.373	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	257507767	OWQQMQRFNZHYAU-KQIDPQQZSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(C(=O)O)=CC[C@H]12	2356665644	AYRQUPRKTDTPEN-YTVZWZSWSA-N	388.325	-2.225	0	1	GAAF	
Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C1=NC(=O)NC(=O)[C@H]1N2	1532811	UTKDOUCGQVLJIN-ZOBORPQBSA-N	378.385	-1.373	0	1	GAAF	in-vitro
CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	39797274	FQZPTCNSNPWHLJ-XQQFMLRXSA-N	387.481	-1.192	0	1	GAAF	biogenic
B[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	195521785	GDMDRILKLPRVTC-BTIPMEKOSA-N	399.982	-2.977	0	1	GAAF	
C[C@]1(O)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)[C@H](O)C(O)(O)[C@@H]3O)[C@@H]12	2356683518	XFXYMIFVKTXAAW-USSGEDIRSA-N	380.346	-4.144	0	1	GAAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]1CC[C@]2(O1)[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O	103265914	VZHZPXCAZPDPFH-ALIZKRINSA-N	394.472	-1.924	0	1	GAAF	
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O	238752274	KPIYPBRWHJRQMW-FXQIFTODSA-N	383.448	-1.416	0	1	GAAF	
C[C@]1(O)C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]21	238767063	YSIFYNVXJOGADM-JYUTXUGMSA-N	392.357	-3.124	0	1	GAAF	
CO[C@H]1C=C2[C@@H](O)C[C@@](C)(O)[C@H]2[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356417699	JBDAUMZAHCQFLU-DGUPSQKUSA-N	378.374	-2.810	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356815227	HSLPGJMSSKIFQF-XRGAULLZSA-N	387.482	-2.195	0	1	GAAF	
COc1cc([C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	15113004	XIMYPIWCALSSQZ-QZXGVUORSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(=O)[C@@H]2C	39205667	LPOVXLVQNSEZGE-PMRPVAAPSA-N	388.369	-1.943	0	1	GAAF	biogenic,in-vitro
CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@@]31[C@@H]24	255284545	YJIBLZYQKYKXFP-XHDSFDMZSA-N	396.436	-1.071	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	2356406403	VNIXZLMYLWKZLU-VREGVMGOSA-N	385.325	-2.520	0	1	GAAF	
COc1ccc([C@@H](O)[C@@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356430403	UBFSPQXFYOBOKD-UBFYUSMFSA-N	390.385	-2.085	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](O)CC[C@@H]12	2356747712	RNFCHDXPRQYOAB-AYAXAVKBSA-N	376.358	-2.397	0	1	GAAF	
CN[C@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@H](O)[C@@H]1O	6616331	GQYAKVGMNCBWEC-DGXTUMSLSA-N	396.488	-1.448	0	1	GAAF	biogenic
C[C@@H]1[C@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]21	253977437	JNNGEAWILNVFFD-YJCZBGHNSA-N	376.358	-2.239	0	1	GAAF	
O=c1[nH]c(CO)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	38964611	LLDDLVMNCQNXDJ-DPZNGPABSA-N	378.234	-2.660	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O)C(C)(C)SN=O	253664795	MPJKBQQBYUJGPA-ORQHAYPOSA-N	381.407	-2.400	0	1	GAAF	
COc1cc(/C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	13507947	XRKBRPFTFKKHEF-MYYNGLOTSA-N	386.353	-1.234	0	1	GAAF	
C[C@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O	39832572	YKBSXQFZWFXFIB-CYDGBPFRSA-N	375.470	-1.993	0	1	GAAF	biogenic
CCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857610151	FUGFBXZXIJOVKN-JTFADIMSSA-N	390.378	-2.354	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2O[C@H]3C[C@H]4[C@@H](O)[C@@H](O)[C@](O)(CO3)[C@H]24)[C@@H](O)[C@H](O)[C@H]1O	2356420359	XDQITMCFPPPMBC-HROCWBPTSA-N	380.346	-4.396	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356479988	KZZZOJWMRBMLKD-TZBHZCHASA-N	380.346	-4.636	0	1	GAAF	
CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O	2356662782	GLPRBHWGHBPDLD-IKVJDRBQSA-N	398.317	-4.734	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	31539585	LJORHONFMDUUHP-YHCGEDBISA-N	397.333	-5.161	0	1	GAAF	in-vitro
O=C(O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1C(=O)O	59064706	BRYXMUKJBTTYHL-JZKKDOLYSA-O	380.222	-1.901	0	1	GAAF	in-vitro
CC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	255260586	QDHLEWHLZYMQGA-NCYXVRFDSA-N	398.405	-3.574	0	1	GAAF	
C[C@@]1(O)[C@@H](O)C[C@@]2(O)C(CO)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356347206	DEQNCSQCEHPYNX-HEJQFPCNSA-N	394.373	-4.102	0	1	GAAF	
C[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(N)=O	26482843	UMIXOKDUTWTCDE-LBELIVKGSA-N	399.448	-3.443	0	1	GAAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](/C=C/C(=O)NCCN3CCOCC3)O2)c(=O)[nH]c1=O	95570311	NNVBLVRFWAJUDA-HXJQHYOYSA-N	394.428	-1.502	0	3	GAAF	
COc1cc([C@H](O)[C@@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15112949	JUYHDXTVLYGGTJ-VSUMKXCHSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
NC(=O)CC[C@H](NC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27645009	PIKBHDUHZLACLM-JTQLQIEISA-N	386.386	-2.101	0	1	GAAF	
CCCC[C@@H](N)C(=O)N[C@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49014553	XEYNCADKPLJXCI-QEHPRJHGSA-N	399.404	-3.357	0	1	GAAF	
CC(C)[C@@]12C[C@@]3(O)[C@]4(O)[C@](C)(O1)[C@@]1(O)O[C@]4(O)[C@]4(O)[C@H](C)CC[C@]4(O)[C@@]3(C)[C@H]12	257462786	KFWCNRCQYZWAFT-IETNBVMGSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@H]1C=C[C@@]2(O)CO	14609891	HPWWQPXTUDMRBI-QKPMHOAHSA-N	390.341	-3.347	0	1	GAAF	endogenous,in-man
Cc1ccc(NC(=O)N[C@@H]2C[C@](O)(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]2O)cc1	25186598	COCJMXAJNGDANK-HOPMXRPOSA-N	394.428	-1.277	0	1	GAAF	biogenic
N[C@@H](CCC(=O)N[C@H](CSCC(=O)Cl)C(=O)NCC(=O)O)C(=O)O	50875524	QUWRSBQWJGCKIV-NKWVEPMBSA-N	383.810	-1.637	0	1	GAAF	biogenic
Nc1nc(=O)n([C@@H]2O[C@@H]3CO[PH](O)(O)O[C@H]3[C@H]2O)cc1Br	58548473	MKRLJKFPNPXHEM-UAKXSSHOSA-N	386.095	-1.344	0	1	GAAF	
CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CC	1857656610	GRADYJXUPBTYGB-MRAUBSEZSA-N	388.417	-1.362	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)N(O)C(=N)N3C[C@H](OS(=O)(=O)O)[C@H](O)[C@@]23N1	2356839729	LXMSYIPFYRQITQ-IONVMGCASA-N	395.354	-3.439	0	1	GAAF	
O=c1ccn([C@@H]2O[C@H](C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	40979228	YDRKVBLMJSALNA-XVFCMESISA-N	388.162	-2.550	0	1	GAAF	
NCCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1	72108936	DFSYZEQNVXXSKV-TUAOUCFPSA-N	375.451	-1.403	0	1	GAAF	
COc1cc([C@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	31155176	JUYHDXTVLYGGTJ-FONMDYLGSA-N	376.358	-2.388	0	1	GAAF	biogenic,in-vitro
CO[C@H]1[C@H]2C[C@H]3OC[C@](O)([C@@H]1O)[C@@H]2[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O3	2356636656	PQSWEAAJVJWACO-DHEHGGCDSA-N	394.373	-3.741	0	1	GAAF	
CC(=O)N[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	2356582019	SZTCNEFCDPPBEG-CITAGNKXSA-N	385.366	-5.617	0	1	GAAF	
O=S(=O)(O)OC[C@H]1O[C@H](Oc2cc(CCO)ccc2O)[C@@H](O)[C@H](O)[C@H]1O	2356689531	MIFBBUMQPIZMTL-BJJPWKGXSA-N	396.370	-2.067	0	1	GAAF	
O=P(O)(O)O[C@H]1C[C@@H]2O[P@](=O)(O)O[C@H]2[C@@H](O)[C@@H]1OP(=O)(O)O	27899026	BDMRYKYGWIFUBL-FQJSGBEDSA-N	386.079	-1.409	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](COC(=O)[C@H]3CC4CCN3CC4)[C@@H](O)[C@@H]2O)c(=O)n1	169331194	CMEZWUVVLNESGM-SOMZYNEFSA-N	380.401	-1.528	0	1	GAAF	
O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)NP(=O)(O)O)O2)c(=O)[nH]1	12503797	COFNIXBQVWFHTR-BBVRLYRLSA-N	387.178	-2.016	0	1	GAAF	
COc1cc2c(=O)ccoc2c(OC)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238741892	YYDFZHAEFGGSIC-REDKMVRKSA-N	384.337	-1.011	0	1	GAAF	
O=C(O)[C@@H]1[C@H](O)O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)C=C[C@H]21	2356532240	ICBIUHGRYOEHGD-MAMQVPDDSA-N	392.357	-3.411	0	1	GAAF	
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NC[P@](=O)(O)CCC(N)=O	26575827	JNJUCSMDDODTRY-CABZTGNLSA-N	394.365	-1.461	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H]([C@H](O)CO)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	36349051	ASAIPEHAALVNMW-RHRROMDPSA-N	381.378	-4.590	0	1	GAAF	
CN(C)c1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1	66077546	MFAJIHQJTZXQMR-BMBFHCONSA-N	390.404	-2.402	0	1	GAAF	
CCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]([C@@H](O)CN)[C@H](N)[C@H](O)CO)O[C@H]1CO	238777476	JFNOZOIQSSNDRN-HOGVENLDSA-N	397.425	-5.295	0	1	GAAF	
COc1ccc2c(c1OC)O[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2	13481689	VKCKUXJIUMKEJF-WHVYSIRVSA-N	387.341	-1.823	0	1	GAAF	in-man
Nc1nc2c(ncn2[C@@H]2O[C@@H]3C[C@@](CC(=O)O)(C(=O)O)O[C@@H]3[C@H]2O)c(=O)[nH]1	28230920	ZAKOTZHHTPBDQT-RLZFUUPWSA-N	381.301	-1.953	0	1	GAAF	
NS(=O)(=O)c1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1	29134239	OHQURRXQRSULTO-DGTMBMJNSA-N	386.386	-2.435	0	1	GAAF	
CN[C@@H](Cc1c([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[nH]c2ccccc12)C(=O)O	197203537	YPPVFIYSHGUDRG-DKJPDJTOSA-N	380.397	-1.102	0	1	GAAF	
CCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356423145	ORHSFZRDKVQIOW-OYXAZORUSA-N	382.406	-2.542	0	1	GAAF	
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(N)=O	26483548	WMNGAKWPPLRBHM-SJHCENCUSA-N	399.448	-3.361	0	1	GAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP3(=O)OCC(O)CO3)O2)cc1F	27440111	SYQYTRMQKJCPNR-YSJJMVFISA-N	382.237	-1.144	0	1	GAAF	
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O	27746994	CDKISEMTCDQDIY-SRVKXCTJSA-N	380.405	-1.895	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](C[S@@](=O)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	169327087	DFDWPCCVUMHAQZ-SGGDJIAASA-N	398.445	-1.758	0	1	GAAF	
O=C1CCCN1CCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C3COC3)C2)C1=O	2356414836	RREGSFHGKUDQFE-HUUCEWRRSA-N	392.456	-1.744	0	1	GAAF	
C[C@]1(O)[C@H](OS(=O)(=O)O)CN2C(=N)N[C@H](COC(=N)O)[C@@H]3NC(=N)N[C@]321	2356674115	WCRVMRJRFVAGMW-HXXDBIRLSA-N	393.382	-3.151	0	1	GAAF	
CSc1nc(=O)[nH]c2c1c1c(N)ncnc1n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49113199	PSXRCOBDFZNYMG-ZDQQJBFNSA-N	380.386	-1.417	0	1	GAAF	
CN(C)[C@@H]1NC=Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]1O	59207063	INXXRNBDPBDNHK-WNPXGIJYSA-N	376.310	-1.599	0	1	GAAF	in-vitro
CC=C1C2=C(C(=O)OCC2)[C@@H](OC)O[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356470643	AJENETGXVIBLQY-MWXPCVPESA-N	388.369	-1.679	0	1	GAAF	
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1CNCCS(=O)(=O)O	32840981	XMIFBEZRFMTGRL-SDNRWEOFSA-N	397.431	-2.505	0	1	GAAF	endogenous,in-man
C[C@H](O)CCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	2356857400	SIAVLHRKFDCBGC-LPEHRKFASA-N	379.435	-1.632	0	1	GAAF	
COC(=O)[C@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N1	11612878	ZOXJWMJCRUPUQY-HBNTYKKESA-N	386.405	-1.989	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1OC	14776078	DHNNEMKGTXETQO-ZOKUMXRBSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c(=O)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	27179704	WJBPJRQXOSAHGY-CGEWXTDFSA-N	389.368	-1.872	0	1	GAAF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CSC(C)=O)O1	36464140	QHXQSHGOUBTADZ-KXEMTNKZSA-N	381.403	-1.930	0	1	GAAF	in-vitro
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)C[C@H](CO)[C@H](O)[C@@H]1O)C(C)(C)SN=O	40684929	LVJBLHWPZCFBTN-MOCCIAMBSA-N	379.435	-1.736	0	1	GAAF	
NCCCNCCCCN(CCCN)CCCC[C@@]12B3B4B5B6B3B6[C@H]1B5B1B4B12	197968565	DYWPPKQCLLKJCQ-HOTGVXAUSA-N	390.596	-2.223	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@H]2C	238764896	MTMCJGRBRGDLOQ-SGWVIQMKSA-N	390.385	-2.151	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1CC[C@@]2(C)O	238778041	XBGJTRDIWPEIMG-ZYEJEXACSA-N	390.385	-2.007	0	1	GAAF	
CC[C@H](C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356384434	QDHLEWHLZYMQGA-QHMFDLIISA-N	398.405	-3.574	0	1	GAAF	
CO[C@@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H]2[C@@](C)(O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	2356691508	MYRGXADJUNDGDB-UUZHXZQSSA-N	380.346	-3.882	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	14817992	OFPQILBGSKDVRR-XDQASFHESA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
C[C@@H]1OC(=O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	238777205	HQEBQNGGKFIFBW-UJKZRNKVSA-N	390.341	-2.305	0	1	GAAF	
O=C(O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12	2356418974	BZPMXJKRKXDRID-UFGFKLFFSA-N	388.369	-2.888	0	1	GAAF	
C[C@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	32010906	SBEXMQUNXZTJJN-WOYRYCLQSA-N	388.333	-4.567	0	1	GAAF	
COc1nc(O)c2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	40496492	TWJSGLFKFKMPGI-HGOUYRHRSA-N	378.234	-1.731	0	1	GAAF	
CSc1nc(N)c2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	49015120	XVTFTCNRRAQHEQ-CRKDRTNXSA-N	393.318	-1.141	0	1	GAAF	
CCCCCCO[C@@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	85866246	LOVPBJMHVBJKQS-OGPMVHBOSA-N	396.433	-2.154	0	1	GAAF	in-man
C[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C=CCP(=O)(O)O)C(=O)O	2356402292	DDLKXVROBQHLLI-BIIVOSGPSA-N	380.294	-3.003	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356815225	HSLPGJMSSKIFQF-SJXGUFTOSA-N	387.482	-2.195	0	1	GAAF	
Nc1nc(=O)c2ncn([C@@H]3O[C@H](C(=O)NC4CCCCC4)[C@@H](O)[C@H]3O)c2[nH]1	199709466	UWSFTTCQGSNMJT-BQVMBELUSA-N	378.389	-1.230	0	3	GAAF	
NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSC(=O)N1	28768247	UQLZLGQVVPXWAD-HBNTYKKESA-N	380.430	-1.262	0	1	GAAF	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)COC(=O)[C@H](C)O)O[C@@](O)(C(=O)O)C[C@H]1O	2356385337	XXNWSGSWDRDYLR-XTRSUMDRSA-N	381.334	-3.940	0	1	GAAF	
CC[C@H](O)CO[C@H]1O[C@H](COC(=O)[C@](O)(CC)[C@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O	2356515458	PPDSPQGVZKJYIN-XQJWRKNCSA-N	382.406	-2.353	0	1	GAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)[C@H](O)[C@@H]1O	2356864915	HKWPBLQPQYHGKN-IDCJVQTKSA-N	379.437	-1.691	0	1	GAAF	
O=C1CC[C@H](Cc2cc(O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)O1	95620812	RUSMDDXSDLDLKU-UWRBHNNFSA-N	384.337	-1.089	0	1	GAAF	endogenous,in-man
N=C1N[C@@H]2[C@H](COC(=O)NS(=O)(=O)O)NC(=N)N3C[C@@H](O)C(O)(O)[C@]23N1	2356722749	OWPNZRSEHXXIHR-JVJCOLAWSA-N	395.354	-5.028	0	1	GAAF	
O=P(O)(O)O[C@@H]1[C@H](OP(=O)(O)O)C[C@@H]2O[P@@](=O)(O)O[C@@H]2[C@@H]1O	40514804	BDMRYKYGWIFUBL-RXRWUWDJSA-N	386.079	-1.409	0	1	GAAF	
C[C@]1(O)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(CO)[C@@]2(O)C[C@H]1O	2356347204	DEQNCSQCEHPYNX-AJFNRNECSA-N	394.373	-4.102	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	27523448	ZJUKTBDSGOFHSH-QEOJUTTPSA-N	384.418	-1.437	0	1	GAAF	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	169320705	DEDGWGRBYGQEIJ-DJIHRAIXSA-N	375.422	-1.094	0	1	GAAF	
N[C@H]1[C@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O	1772634584	KHPFNNXMZUYGKG-LZQZFOIKSA-N	392.459	-2.613	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356634610	IKUQEFGEUOOPGY-YCRHMDCQSA-N	384.337	-1.011	0	1	GAAF	
COC1=CC(=O)N(C)[C@H](O)[C@]1(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(N)=O	2356858473	TUGUXROTUBROTM-SLXLLABUSA-N	378.334	-4.652	0	1	GAAF	
NC(=O)c1ncn([C@@H]2O[C@H](CNC(=O)[C@@H](N)Cc3cccnc3)[C@@H](O)[C@H]2O)n1	61935893	IXXZFMJTDSTSEA-KUOCNIDRSA-N	391.388	-2.923	0	3	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)C[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	169340721	LEKPSSVKGMCAIY-VWJPMABRSA-N	381.349	-3.054	0	1	GAAF	
O=C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	257784399	ZNBBYALXAQXHJE-BYVJPDMBSA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1c(OC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1	1857542737	FOBNRLCTUZWQPI-KVQBGUIXSA-N	396.332	-1.122	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	13522149	ZTAQMRJGWYNIJC-MACXSXHHSA-N	385.406	-2.042	0	1	GAAF	
NC(=O)NC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)C[C@@H](O)[C@@H](N)CO)C(N)=O	49115406	FYIPKJHNWFVEIR-OYHYWLCWSA-N	396.401	-6.895	0	1	GAAF	
O=C1CC[C@@H](Cc2ccc(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)O1	95626099	OTBJYBQGMPICIK-BIRVMNRLSA-N	384.337	-1.089	0	1	GAAF	in-man
Cn1c(=O)[nH]c2c(ncn2[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=N	102233213	SLALRWJNNVVMQH-CRKDRTNXSA-N	377.250	-2.729	0	1	GAAF	
CO[C@H]1[C@@H](O)[C@H](N)[C@H](O[C@H]2O[C@@H](CN)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CN	238755542	VYLDQCCRMFPJHA-CPLRHSGFSA-N	391.469	-3.974	0	1	GAAF	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C	253643427	DEDGWGRBYGQEIJ-LFSVMHDDSA-N	375.422	-1.094	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)C[C@@H](O)[C@@H]12	2356630999	MTMCJGRBRGDLOQ-GPHYRZODSA-N	390.385	-2.151	0	1	GAAF	
Cc1c(C(=O)O[C@H]2[C@H](O)[C@H](O)CO[C@]2(O)CO)nnn1Cc1ccccc1	40900891	ZDBVJGOMLIKVMH-JJAZEVLHSA-N	379.369	-1.407	0	1	GAAF	
CO[C@@H]1[C@@H](C)[C@@H]2CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]3C(=O)O[C@H]1[C@H]23	2356450680	FVKLTBGACRWXHH-FXVTYDOJSA-N	390.385	-2.402	0	1	GAAF	
O=c1nc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2356684816	WLHXBJPMRVOKHX-BGTRBODRSA-N	376.318	-4.286	0	1	GAAF	
COCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O	58650689	BLSQXXFKLSKRRX-DNRKLUKYSA-N	396.289	-1.756	0	1	GAAF	in-vitro
N=C1N[C@H]2[C@@H](COC(N)=O)NC(=N)N3C[C@H](OS(=O)(=O)O)C(O)(O)[C@]23N1	85911987	ARSXTTJGWGCRRR-HKVVSHNSSA-N	395.354	-4.635	0	1	GAAF	in-man
C[C@H]1[C@@H](S(=O)(=O)O)C[C@H]2C[C@@H]([C@H](O)c3cc(O)nc(O)n3)NC3=NC[C@@H]1N32	2356731424	NNXIUUKOBAFYDG-BLFQBNLISA-N	399.429	-1.012	0	1	GAAF	
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747273	GMQPFQAMVYEOOS-NHIUFNKFSA-N	382.406	-2.686	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@H]2CCC(=O)N2)[C@@H](O)[C@H]1O	61945072	CHGUKXRWVOBQQH-YXZFXZLESA-N	377.361	-2.578	0	3	GAAF	
COc1cc([C@H](O)[C@H](CO)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15113016	UKYKCLFPJXHNON-DVYSLKTASA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccnc(O)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235031	CJLRDUGBWMRUNQ-QXHUBSRTSA-N	398.372	-2.823	0	1	GAAF	
COc1cc(Cl)c2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2	2356647369	KBVVPFFIPFKXPL-SPOISQLCSA-N	391.760	-1.178	0	1	GAAF	
COc1cc(C[C@H](O)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	14817993	OFPQILBGSKDVRR-BCSFJNTASA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
O=C1CC[C@H](Cc2cc(O)cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c2)O1	2356346455	RUSMDDXSDLDLKU-QZGBAGEPSA-N	384.337	-1.089	0	1	GAAF	
C[C@H](O)[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752674	IXOASERJLNPXSS-TYJNHTTMSA-N	384.378	-3.963	0	1	GAAF	
CN(C)CCN(C)[C@@H]1[C@H](CNS(=O)(=O)c2ccccc2)O[C@@H](CO)[C@H]1O	2356858861	SPFAVOBKDWQKFD-MWDXBVQZSA-N	387.502	-1.053	0	1	GAAF	
CCOC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O	26505851	VMTUVKNXDKTJOR-LTAJLKHCSA-N	394.424	-1.421	0	1	GAAF	
CC[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	49110353	ZWNDOYOXSQFHTA-IOSLPCCCSA-O	392.285	-2.657	0	1	GAAF	
C[C@@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]21	169294051	JNNGEAWILNVFFD-WMRDUKSNSA-N	376.358	-2.239	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1C[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	253740022	SZXKXCKLGCJCHL-BEBVASNESA-N	383.434	-1.379	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	257507769	OWQQMQRFNZHYAU-PXZKYJSBSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
O=C(O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@@H]12	2356418973	BZPMXJKRKXDRID-SGPNWMBFSA-N	388.369	-2.888	0	1	GAAF	
O=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1	14720057	ZNBBYALXAQXHJE-OYRHFUPHSA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
Nc1nc2c(sc(=O)n2[C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]1	49110480	BEXCRCZKUTWKFG-FCLHUMLKSA-N	395.375	-3.432	0	1	GAAF	
C[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O	4975129	PVTHJAPFENJVNC-VVBCXQJKSA-N	379.366	-4.328	0	1	GAAF	
NC(=O)c1c(Br)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	17426158	DMXIHKQKBYZIHM-IDEACGNVSA-N	388.178	-1.514	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1	95559575	QRZINRLKWFDVJB-UHFFFAOYSA-N	386.411	-1.218	0	1	GAAF	
Cn1c(=O)[nH]c2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=N	102233218	SLALRWJNNVVMQH-KQYNXXCUSA-N	377.250	-2.729	0	1	GAAF	
CC(=O)O[C@]1(C)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]21	2356513193	VLUFXANAEVBCNO-XJHSZLRYSA-N	390.385	-1.864	0	1	GAAF	
CO[C@]1(NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CN(S(=O)(=O)O)C1=O	13368564	ZYSBTKIREXDSNL-SWLSCSKDSA-N	385.398	-1.162	0	1	GAAF	biogenic
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cccc21	13460064	VNIXZLMYLWKZLU-NFFWDHAMSA-N	385.325	-2.520	0	1	GAAF	in-man
O=C(Nc1cccc2ccccc12)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	39107508	AHNFLCXLAFQOCX-VPKNTQAGSA-N	376.365	-1.306	0	1	GAAF	in-vitro
COCCO[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](n2cc(C)c(N)nc2=O)[C@@H]1O	58638685	DVYXLKQTQMTZSH-DNRKLUKYSA-N	395.305	-1.467	0	1	GAAF	in-vitro
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	238772622	LMXOHSDXUQEUSF-BLGACVOCSA-N	381.393	-2.063	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@H]2C(=O)O	2356431719	CBXLCEGPMWRVQS-ZLBAHCHHSA-N	390.341	-2.145	0	1	GAAF	
O=C(CCCO)CCCC[C@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	34471662	IRZPHQYUBDNBAV-SBYMSKKQSA-N	377.478	-1.165	0	1	GAAF	
C[C@@H]1C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356768977	YQLBRAQABHCUCV-YQINKKEWSA-N	376.358	-2.239	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	14817988	OFPQILBGSKDVRR-XYMAIBRFSA-N	390.385	-1.871	0	1	GAAF	endogenous,in-man
Nc1c(C(=O)N[C@H](CN(O)N=O)C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	103104187	WTMSFIAIHBVRDO-QWEIRQIHSA-N	390.309	-3.368	0	1	GAAF	
OCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1	138842767	LKONNCIGQKWLIG-GZBLMMOJSA-N	393.393	-3.380	0	1	GAAF	
NCCCC[C@H](NCC(=O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)CO)C(=O)O	2356516300	SRZFVMRRVYUWSA-ASXGKARISA-N	388.310	-3.081	0	1	GAAF	
C[n+]1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	53684008	AOKQNZVJJXPUQA-FCIPNVEPSA-O	378.258	-3.140	0	1	GAAF	in-vivo
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	253961125	HLXRWTJXGMHOFN-QTZHLSTFSA-N	388.369	-1.943	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	2356406400	VNIXZLMYLWKZLU-FTKOTJEHSA-N	385.325	-2.520	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	2356717592	BSLNOSDWGPTRMK-BWRBPZNTSA-N	383.350	-5.252	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[P@@](=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	64622591	YEYDPVTWAXBSRT-PFQGKNLYSA-N	388.266	-3.524	0	1	GAAF	in-vitro
OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356486902	ILFYXIFDFPMSPU-RYWGGOKDSA-N	386.350	-5.381	0	1	GAAF	
N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccon3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1	40764459	SPDYVAIKWMLALI-BKUVIOGVSA-N	389.468	-1.667	0	1	GAAF	
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@H](C(=O)O)[C@H](C)O)nn2)[C@H]1O	73198774	HQVOSEVSCDGUQL-NNBZNTIYSA-N	377.350	-2.745	0	1	GAAF	
COc1cc([C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	257621025	XIMYPIWCALSSQZ-GZDTUDRRSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
O=C1CC[C@H](Cc2ccc(O)c(O[C@@H]3[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]3C(=O)O)c2)O1	261515490	RALBOGKBFZBDKY-WWXJUWCESA-N	398.364	-1.454	0	1	GAAF	in-man
CC(=CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c12)CO	2356699195	HTDHRCLVWUEXIS-ZUZHRZSZSA-N	381.389	-1.851	0	1	GAAF	
O=C(O)c1cccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1	73196471	CBKHXGWPHQHHTQ-NJURLYQPSA-N	381.341	-1.718	0	1	GAAF	
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356417678	IJPILWLAYQFNOD-DPLLJSFWSA-N	382.406	-2.688	0	1	GAAF	
CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2cc(O)c3c(=O)oc(CO)cc3c2)O[C@@H]1CO	2356583598	ZPILZKHQFORBSS-FZBSHPCOSA-N	384.337	-1.176	0	1	GAAF	
NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1	29134316	OHQURRXQRSULTO-MBJXGIAVSA-N	386.386	-2.435	0	1	GAAF	
COc1ccc(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2OS(=O)(=O)O)cc1	85876789	LILHPDXFNPJEJC-RYMFRWLXSA-N	380.371	-1.161	0	1	GAAF	in-man
N=c1nc(O)c2ncn(CCN(CCP(=O)(O)O)C[C@H](O)CO)c2[nH]1	473097826	DEVUPUVBQVTZSB-QMMMGPOBSA-N	376.310	-2.223	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]12	8829463	IBFYXTRXDNAPMM-LGSVGHTRSA-N	388.369	-2.229	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@H](N)CC(=O)O)[C@@H](O)[C@@H]1O	40403477	MXPLKPAMEFZKKM-CXBQNEERSA-N	382.333	-2.627	0	1	GAAF	
CC(C)=CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238735726	NYSQQJIJJJAWCE-UQSUZELCSA-N	380.390	-2.768	0	1	GAAF	
N[C@H](Cc1nc2c(O)nc(S)nc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	587224032	LSDVPQUDFQVBMN-UHNVWZDZSA-N	384.374	-1.349	0	1	GAAF	
Cn1cc(S(=O)(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cn1	61935943	IHGMVPVDEIMZHK-HJQYOEGKSA-N	387.374	-3.132	0	3	GAAF	
CCOC(Cn1c(N)nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)OCC	49032381	XLEZLAALCQQYHC-NBZZCRHSSA-N	399.404	-1.814	0	1	GAAF	
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238748672	IKUQEFGEUOOPGY-YUZQZYDBSA-N	384.337	-1.011	0	1	GAAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356663238	YXXUALFWUPNWDH-WCRMQUTLSA-N	384.334	-4.826	0	1	GAAF	
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356839132	AUIJKEIIBKNRPF-MVJTYMMSSA-N	394.496	-1.037	0	1	GAAF	
NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](N3CCC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	27623860	SBFYMIOWQSPGSW-JXHPLLHESA-N	377.350	-4.203	0	1	GAAF	
N[C@@H](CCCSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)O	29049725	JVTIGAYVXNDTHW-TWBCTODHSA-N	399.429	-1.336	0	1	GAAF	
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)cc1I	29234996	JSNZULXDTGTWIV-WCTZXXKLSA-N	384.126	-2.205	0	1	GAAF	
N[C@H](CCSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@H]1O)C(=O)O	71755977	VNPWVMVYUSNFAW-XBMBPRLVSA-N	385.402	-1.726	0	1	GAAF	biogenic
O=C(O)[C@@H]1[C@@H]2C(=O)N(CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]2[C@@H]3C(=O)N(CO)C(=O)[C@H]3[C@H]12	253710438	WHNRUIRCQKHADD-YCSJDFQJSA-N	396.308	-3.250	0	1	GAAF	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)COC(=O)[C@@H](C)O)O[C@@](O)(C(=O)O)C[C@H]1O	2356385334	XXNWSGSWDRDYLR-BUKAWMCSSA-N	381.334	-3.940	0	1	GAAF	
C[C@H](O)C[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356443293	HHHWKTJWCDPMMV-NEOFYUFRSA-N	398.405	-3.574	0	1	GAAF	
CC[C@@H]1C[C@H](NC(=O)[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1	2356770644	CWPMAVJRTHPUNS-RRGIJBDPSA-N	392.518	-1.042	0	1	GAAF	
CCCC[C@H](N)C(=O)N[C@@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	40737419	XEYNCADKPLJXCI-HIZPNWQLSA-N	399.404	-3.357	0	1	GAAF	
C[C@@H]1[C@H]2CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3C(=O)O[C@H]([C@H]32)[C@@H]1O	255272828	VFBJKEKWRZAYGB-LOFOLNCUSA-N	376.358	-3.056	0	1	GAAF	
CC(=O)O[C@]1(C)CCC(=CCO)[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356627382	GVJSQKBHGQEZPM-PCEZLPAMSA-N	376.402	-1.547	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@H]2C	2356655520	FRZVJDGMNCUSFA-GQVDSXPVSA-N	390.385	-1.539	0	1	GAAF	
Cc1c(CN(C)CCCC(O)(P(=O)(O)O)P(=O)(O)O)no[n+]1[O-]	49071958	GETLTRHZHJUCEZ-UHFFFAOYSA-N	375.211	-1.170	0	1	GAAF	
CCOP(=O)(C[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O)OCC	169308912	AEIDOQDKJRNYGZ-UUWLPUTASA-N	394.317	-1.217	0	1	GAAF	
CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	1857635379	FVBBTOIQETYGOA-GUTKPDTESA-N	388.461	-1.558	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](O)CC[C@H]12	2356747714	RNFCHDXPRQYOAB-JZGHBQMKSA-N	376.358	-2.397	0	1	GAAF	
N[C@@H](CCCCN[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H](O)C1=O)C(=O)O	3869928	BZFCRRVQZCIOBA-ZCLKDUABSA-N	386.294	-2.717	0	1	GAAF	in-vitro,metabolite
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NC[C@@H](O)CP(=O)(O)O	26577044	UJNJDHKUKLKZBI-YWVKMMECSA-N	383.338	-2.026	0	1	GAAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O	40943590	YAYTVVTUAMFUSD-HGUJLJSRSA-N	398.807	-1.001	0	1	GAAF	
COc1cc([C@H](O)[C@H](CO)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	95911803	UKYKCLFPJXHNON-XEVPTUHLSA-N	376.358	-2.388	0	1	GAAF	biogenic,in-vitro
COc1ccc2c(c1)O[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	15047373	UOASSFRPBORTCT-NUZLUIHQSA-N	387.341	-1.875	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1ncn2[C@H]1O/C(=C/[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	33953961	YNKCTZQHSHSLNN-OEOBMWQMSA-N	379.377	-1.938	0	1	GAAF	in-vitro
O=C(O)C1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@@H]12	2356418971	BZPMXJKRKXDRID-CUDVBENWSA-N	388.369	-2.888	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@@H]1O	2356511267	DOEFYKBDWYGMRN-RDBSUJKOSA-N	378.472	-1.143	0	1	GAAF	
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@]1(O)[C@@H](O)C[C@@]2(C)O	2356517399	IPTRSKQQZMUJQM-PTFKHXKESA-N	378.374	-3.074	0	1	GAAF	
Nc1ncnc2c([C@@H]3O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]3O)n[nH]c12	32138282	IRJBTFARPMCXJX-MKJODXLOSA-N	384.418	-1.368	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](CNC(=O)c3cnc4sccn34)[C@@H](O)[C@H]2O)c(=O)n1	64746500	NPCKGXDYODQBDY-UORFTKCHSA-N	392.397	-1.416	0	1	GAAF	in-vitro
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](C(=O)O)[C@H](C)O)nn2)[C@H]1O	73198776	HQVOSEVSCDGUQL-AQYKAYSRSA-N	377.350	-2.745	0	1	GAAF	
C[C@]1(O)[C@H](O)[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	255205350	DCMBJUSPXCDZSO-JGDCWIATSA-N	380.346	-4.493	0	1	GAAF	
NC(=O)c1cc(Br)ccc1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356454432	LVHIZPBGXZSONN-JJKYCLHCSA-N	392.158	-1.181	0	1	GAAF	
CC(C)=CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356477934	MVLVZZLLWUAMRM-HOXZZRLRSA-N	394.373	-3.239	0	1	GAAF	
O=P(O)(O)OC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)CO	2356826770	HJZBAIMJDQCPCL-VIFROEPSSA-N	394.266	-5.005	0	1	GAAF	
N[C@H]1C[C@@H](N)CN(c2nc(N[C@@H]3CCNC3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1	40576229	FHGDROKXDRVYET-XHJNMGKDSA-N	391.528	-2.625	0	1	GAAF	
Cc1nc2c(=O)nc(N)[nH]c2n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c1=O	98208553	ZHNPRYPLFLWMLI-RRKCRQDMSA-N	389.261	-1.872	0	1	GAAF	in-vitro
OC[C@H]1O[C@@H](Cn2cnc3c(N[C@@H]4C[C@@H]5C[C@@H]4C[C@@H]5O)ncnc32)[C@H](O)[C@@H]1O	101474903	LFAJUSRSNIDJDN-GUWPTFDSSA-N	391.428	-1.121	0	1	GAAF	
CC(=O)O[C@]1(C)CC[C@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356454196	BZSUBLJAJWNODC-YXQKUNLYSA-N	390.385	-1.864	0	1	GAAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@](O)(C(=O)O)O[C@@H]2[C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O	2356666449	YDQNYHURLBAFKH-VWZKJJPCSA-N	384.334	-4.525	0	1	GAAF	
CC1(C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CCCCNC(=O)CCNC1=O	6002433	FWWXDMMSYCNSEN-QWRGUYRKSA-N	399.448	-2.026	0	1	GAAF	
CO[C@]1(NC(=O)[C@H](C)NC(=O)CC[C@@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	14718569	MOBOUQJWGBVNCR-QRPMWFLTSA-N	396.378	-3.213	0	1	GAAF	biogenic
CC(C)CC(=O)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14854255	ZIEQNJFDWXPCBV-NTYRZZAGSA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCC(=O)O)cc1	29475204	CWCWATFNQGYAKJ-LBPRGKRZSA-N	395.397	-1.401	0	1	GAAF	
COc1cc(Cl)c2c(c1)O[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2	96014419	KBVVPFFIPFKXPL-MHVRPGDESA-N	391.760	-1.178	0	1	GAAF	
NCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c2nc(N)[nH]c(=O)c12	98208200	XWOYGAPHZUWPLY-XLPZGREQSA-N	375.278	-1.477	0	1	GAAF	in-vitro
C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1cnc2[nH]c(=N)nc(O)c2n1	2356466109	UBSQWCUHJNTZFU-QMGVSNDZSA-N	399.360	-3.224	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	2356571057	GMURXYJSTRMISD-OJDVTBSLSA-N	381.378	-3.219	0	1	GAAF	
Nc1nc(=O)n([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)cc1I	165050011	BMHGIJYCYNMHFI-PRJMDXOYSA-N	383.117	-1.078	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)nc1O	2356524662	MPSZUYSBWLEMIT-AMCGLFBUSA-N	382.218	-2.696	0	1	GAAF	
CC(=O)OC[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1515371	GWZWJYSFWAOCJZ-NMKXLXIOSA-N	388.304	-1.000	0	1	GAAF	
O=C(O)[C@@H]1C[C@H](OP(=O)(O)O)[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@@H](O)[C@@H]2O1	2356343916	WTDSQKAXEGRZEA-VZEKIWEJSA-N	394.229	-2.073	0	1	GAAF	
O=P(O)(O)O[C@H]1CC[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O	26831990	GCQVSVDNSSJLME-MOJAZDJTSA-N	388.095	-1.425	0	1	GAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	29554510	XGUZGCFMUOQULB-MFHTXALRSA-N	380.354	-5.111	0	1	GAAF	
CN(C)c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1	58650640	CAVFKMBOCISJHQ-XLPZGREQSA-N	375.278	-1.057	0	1	GAAF	in-vitro
O=c1[nH]c(NO)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	59211706	SSIZKFAFDISVTQ-UUOKFMHZSA-N	379.222	-2.351	0	1	GAAF	in-vitro
Nc1ncnc2c1c(C1CC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	1857570208	UGVXVBHQTRVSSD-ZRFIDHNTSA-N	386.390	-1.875	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356546606	OFPQILBGSKDVRR-WPVRVZCUSA-N	390.385	-1.871	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CCC(=O)CN[N])C(=O)N[C@H](CCC(=O)CN[N])C(=O)O	2356874201	YTVCRSSZSNBGIQ-XXILOJSOSA-N	399.408	-3.767	0	1	GAAF	
OCCn1cc(CN(Cc2cn(CCO)nn2)Cc2cn(CCO)nn2)nn1	146589695	UBECCOXTPTYDBC-UHFFFAOYSA-N	392.424	-2.360	0	1	GAAF	in-vitro
NCCCCN(CCCN)CCCC[C@]12B3B4B5B6B3B6[C@@]1(CCN)B5B1B4B12	197968446	NFRSAESPPQWUTD-GJZGRUSLSA-N	376.569	-2.483	0	1	GAAF	
O=C(O)CCc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@@H](O)[C@H](O)CO)c1O	12504252	ZUXCIPRCLKZSHS-NYNCVSEMSA-N	386.317	-3.771	0	1	GAAF	in-vivo
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C(=O)[C@H]3[C@H](C(=O)OC)[C@H](C(=O)OC)[C@H]3C(=O)[C@H]12	17191315	ABROGWXICUPYEM-WUKAKGQSSA-N	396.348	-1.213	0	1	GAAF	
O=C(O)[C@@]1(OP(=O)(O)O)C[C@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)(O)O)O1	169342478	BNYGJJDTTAUJHL-IBEJWBKKSA-N	398.150	-3.143	0	1	GAAF	
COC(=O)[C@H]1CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	204605136	KQGSDMCIGIRIDU-AFSRJJAPSA-N	390.385	-2.210	0	1	GAAF	
Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=S)[nH]1	299851217	BPZXYEUJBFHASJ-GIMIYPNGSA-N	379.291	-1.200	0	1	GAAF	
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H](CO)N(C)C(=O)C4=C[C@]3(O)[C@H]2O)C(=O)C1(C)C	2356433564	NEEWDQXYMAKGIR-PGKAKROQSA-N	380.397	-1.838	0	1	GAAF	
C=CCNC(=O)N[C@@H]1C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	34379742	YOPQWIDKFWJYCB-DGCLKSJQSA-N	389.416	-1.511	0	1	GAAF	biogenic
CC(=O)N[C@@H]1[C@@H](NC(=O)c2ccccc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	38447095	ODULEQLDQYPIBY-OVJXPFRRSA-N	394.380	-1.629	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](C[S@@](=O)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	169327085	DFDWPCCVUMHAQZ-AOPCXXOFSA-N	398.445	-1.758	0	1	GAAF	
O=C(CCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NC12CC3CC(CC(C3)C1)C2	169327482	ZCBWMOKKDHIHIF-ULOZQBBYSA-N	398.500	-1.372	0	1	GAAF	
NCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356682796	UUOYCSHZBWMICY-ZDYXKUECSA-N	399.349	-5.886	0	1	GAAF	
CS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CC[C@@H]([C@H](N)C(=O)N2CCCC2)C1	27982735	VVBQVWPKSMHESE-UPJWGTAASA-N	396.535	-1.427	0	1	GAAF	
CCCCCNc1nc(=O)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	49017842	OCCMUCCPSSFDOA-NBZZCRHSSA-N	381.389	-1.307	0	1	GAAF	
CC1=C[C@H](O)[C@H](O)[C@]2(C)[C@H]1C[C@H]1OC(=O)[C@@H](O)[C@@H]3[C@@H](C)[C@H](O)[C@]4(O)OC[C@]13[C@@H]42	95099131	YJIBLZYQKYKXFP-PICWREIPSA-N	396.436	-1.071	0	1	GAAF	biogenic,in-vitro
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2516832	IKUQEFGEUOOPGY-YQHUTTAYSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	27421842	DEDGWGRBYGQEIJ-URBCHYCLSA-N	375.422	-1.094	0	1	GAAF	
CC(=O)[C@H](O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	169344133	NITDPUFIYQDBCA-UVPNAGLESA-N	379.391	-2.495	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC(=O)[C@@H]2C	238762596	LPOVXLVQNSEZGE-IMBCVRECSA-N	388.369	-1.943	0	1	GAAF	
OC[C@@H]1O[C@H](NC2=N[C@@H]3[C@H](C[C@H](O)[C@H](O)[C@]3(O)CO)O2)[C@H](O)[C@H](O)[C@@H]1O	2356703599	LJPOWNOEEILHSJ-JUHDFRDGSA-N	380.350	-5.652	0	1	GAAF	
O=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1	238749849	ZNBBYALXAQXHJE-ZFPNSWABSA-N	398.364	-1.382	0	1	GAAF	
O=C1C[C@@H](O[C@H]2O[C@@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	257784402	ZNBBYALXAQXHJE-FPFXBIMZSA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
NC(=O)c1cccc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c12	587219382	KWZFYPSQGKHZPH-WCBMZHEXSA-N	377.357	-1.034	0	1	GAAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@@H]2O1)N1CCOCC1	2356294231	NWMVUOGNPJWYIH-AZGDMVHKSA-N	399.444	-1.437	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=S)N[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	28825904	CWIKZLKNLKXFBH-ZIQFBCGOSA-N	393.443	-2.580	0	1	GAAF	
CCOc1cn(C[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1	64549749	AYYGPPXPBVWOSA-ZZEHVWSGSA-N	386.361	-2.369	0	1	GAAF	
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@](O)(C(=O)O)O[C@@H]2[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	2356666447	YDQNYHURLBAFKH-MLNHLDGSSA-N	384.334	-4.525	0	1	GAAF	
CSCC[C@H](N)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48995422	BQBDPYYOGCZWIT-JVEUSOJLSA-N	397.461	-1.776	0	3	GAAF	
C[C@](O)(CO)[C@H]1OC(=O)C=C2[C@@]3(C)[C@@H]4O[C@@H]4[C@@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34	144215038	LCHSSOYHOCFOEO-SVSTZMKHSA-N	394.376	-1.571	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C)[C@@H](O)C[C@H]12	2356559314	FTOKJPLQUSVDHI-RHMRHPKXSA-N	388.369	-2.087	0	1	GAAF	
COc1cc([C@H](CO)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356559508	IZULAEWLSQURAF-ZODFCJEYSA-N	390.385	-1.698	0	1	GAAF	
COc1cc(C[C@H](O)CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356580245	QWTMISVEGNNCPH-RCLBLLGDSA-N	390.385	-2.222	0	1	GAAF	
CC(C)[C@H](N)C(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(N)=O)C(N)=O)C[C@@H](O)[C@H]1O	2356849872	PMZDXYFMKBLTDM-JKKYPKHBSA-N	385.421	-3.648	0	1	GAAF	
OC[C@H]1O[C@@H](n2cnc3c(NN4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O	26579968	SNTVGVURAAEEMQ-QYVSTXNMSA-N	386.796	-1.250	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O[C@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)[C@@H]1O	95920957	URUDPLVSVSVLMS-HWGKORRGSA-N	379.318	-4.007	0	1	GAAF	in-vitro
COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(=O)oc2c1O	238747293	BPYWNEVWMJOXLO-PZQFBUKOSA-N	386.309	-1.609	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	238769282	FRZVJDGMNCUSFA-OAJSKLDCSA-N	390.385	-1.539	0	1	GAAF	
CC(=O)O[C@@]1(C)CC[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356454194	BZSUBLJAJWNODC-UZYUEQMWSA-N	390.385	-1.864	0	1	GAAF	
NCCCC[C@H](COC(N)=O)NC(=O)CN(CCCCN)C(=O)OCCN	28525648	AQRZVRYILHPDMA-CYBMUJFWSA-N	390.485	-1.168	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	253961121	HLXRWTJXGMHOFN-CPIWLYCKSA-N	388.369	-1.943	0	1	GAAF	
COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O	2356451962	YEIJBEBZRAWFJT-DKKFBCOVSA-N	394.354	-1.521	0	1	GAAF	
O=C1C[C@H](O[C@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	2356613832	ZNBBYALXAQXHJE-JYKFYBHNSA-N	398.364	-1.382	0	1	GAAF	
C[C@@]1(O)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	13383891	WAXHVHOTAZULHY-QXEJGALESA-N	392.357	-3.124	0	1	GAAF	in-man
CNc1nc(N)c2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	49088917	CXJDIJUHGSFFHP-CRKDRTNXSA-N	376.266	-1.821	0	1	GAAF	
C[C@@H]1[C@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H]21	253977432	JNNGEAWILNVFFD-KUMZZXONSA-N	376.358	-2.239	0	1	GAAF	
Nc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cccc1C(=O)C[C@H](N)C(=O)O	2356707370	SYBDIVKHFDAAJV-RNZVSEBISA-N	386.357	-2.568	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)cc(OC)c1O	165980390	MFVPONXXQJAXCJ-ONRQGWJQSA-N	386.353	-1.234	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cccc(C)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235262	JLGZFGFMJKDXGF-BDSWSSESSA-N	395.412	-1.615	0	1	GAAF	
C[C@@]12C[C@@H](O)[C@H]3C[C@]1(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@]3(CO)C(=O)O2	2356408434	FXINXOAOBQPYDH-KNFXIGMESA-N	376.358	-3.380	0	1	GAAF	
C[C@@H](CCNc1nc[nH]c2ncnc1-2)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356633238	QRZHDHJUYBONQQ-HKCJVOELSA-N	383.405	-1.441	0	1	GAAF	
C[C@@H](O)[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33831745	MYQCQYWRQBLOTC-QHDYKCEISA-N	376.358	-2.397	0	1	GAAF	biogenic,in-vitro
O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(Cl)nc32)[C@@H](O)[C@H]1O	49032498	PDEHTPJGNSQPMN-GIMIYPNGSA-N	382.653	-1.086	0	1	GAAF	
C[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	56870786	UPWHZOYYXHKXLQ-BGPJRJDNSA-N	388.095	-1.161	0	1	GAAF	in-man
CO[C@@H]1[C@@H](O)[C@@H](NC(C)=O)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](C(=O)O)O[C@H](O)[C@@H](O)[C@@H]1O	2356366234	CNQNSKKTSAQQTD-XHOKJMOGSA-N	395.361	-3.479	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)C=C[C@H]12	2356560469	SPCURNZYGRLEBA-RPPOHRNOSA-N	388.369	-2.373	0	1	GAAF	
CN(C)CCCn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27109507	NXWPMUGNRSTPKV-OJPPFWEXSA-N	384.393	-2.968	0	1	GAAF	
CN1C=C(C(N)=O)[C@@H]2C[C@H](O)[C@@](NC(=O)CS(N)(=O)=O)(C(=O)O)[C@H]2C1	34172149	VZRFZUPFQKSXPV-BFVSAMSRSA-N	376.391	-3.474	0	1	GAAF	biogenic
CCCC[C@@H](N)C(=O)N[C@@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	40737422	XEYNCADKPLJXCI-ZIYJCANUSA-N	399.404	-3.357	0	1	GAAF	
CSC[C@@H](NC(=O)CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O	85808394	GKIHDWYFYBDIIK-DJLDLDEBSA-N	393.418	-1.540	0	1	GAAF	in-man
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC(=O)O[C@]1(C)CCC(=O)O	2356542005	KMOSPRQCWLIEEG-LREJCETCSA-N	392.401	-1.232	0	1	GAAF	
O=C1NC(=O)[C@H](Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)N1	2356590457	NUQRFPRDZSVOCX-DTNNIAPPSA-N	382.325	-2.292	0	1	GAAF	
CC/C=C\CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14438695	NVTNXPADRDASMP-BUCHHROYSA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
O=P(O)(O)O[C@H]1C[C@@H]2O[P@](=O)(O)O[C@H]2[C@@H](O)[C@H]1OP(=O)(O)O	27899020	BDMRYKYGWIFUBL-GKFJPSPNSA-N	386.079	-1.409	0	1	GAAF	
CCC[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)N(C)CC(=O)O	28764490	BBPBCCIJVJRUIU-JYLGIWJRSA-N	386.405	-2.013	0	1	GAAF	
CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O	149757699	GFWOUOAPPPWLRP-DCAQKATOSA-N	385.469	-1.971	0	1	GAAF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3(O)[C@@H](O)[C@@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356616810	GZBWBULYVYCYCC-JBPFTQPHSA-N	396.345	-5.521	0	1	GAAF	
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356677691	VLCHQFXSBHIBRV-HPZVHRQGSA-N	376.358	-2.095	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]2C(CO)=C[C@H](O)[C@@H]12	2356755360	FAVCXKNCYCJJAL-KRPDRZPNSA-N	390.341	-3.347	0	1	GAAF	
NC(=O)C[C@H](NC(=O)C1=C[C@H](NC(=O)[C@@H]2CCCN2)[C@H](O)[C@@H](O)C1)C(N)=O	2356828721	IKHLGVBSDNCERW-XGZQDADWSA-N	383.405	-3.879	0	1	GAAF	
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	4770550	WJBPJRQXOSAHGY-SDBHATRESA-N	389.368	-1.872	0	1	GAAF	
C[C@@H]1O[C@@H](NCCNCCN[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	31904941	OOMPMWCWOVUHFP-GBIMQTSQSA-N	395.453	-4.590	0	1	GAAF	
C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O	142458463	NJASRIPIAOCWFU-LKXGYXEUSA-N	378.342	-5.169	0	1	GAAF	
N[C@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O)C(=O)O	2356345737	ZICZRZZPXBCXCE-GRLWKWRFSA-N	388.310	-3.081	0	1	GAAF	
C[C@]1(O)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	2356607462	WAXHVHOTAZULHY-ZHVQGJIRSA-N	392.357	-3.124	0	1	GAAF	
NCC(=O)N1CCN(C(=O)N2CCOCC2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O	5433814	NURUIVAYTPRNTE-QWHCGFSZSA-N	396.448	-2.695	0	1	GAAF	biogenic
O=C(NCCN1CCOCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1	20683413	YYQQKEZYVJCCNQ-UHFFFAOYSA-N	390.506	-1.276	0	1	GAAF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CNS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O	66156987	HKAWAXXTOHVLBY-JCGDXUMPSA-N	394.349	-1.130	0	1	GAAF	
CCOP(=O)(C[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)OCC	169308926	AEIDOQDKJRNYGZ-JOLIMNQDSA-N	394.317	-1.217	0	1	GAAF	
C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1cnc2[nH]c(=N)nc(O)c2n1	2356466111	UBSQWCUHJNTZFU-WIMBVYBUSA-N	399.360	-3.224	0	1	GAAF	
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)CP(=O)(O)O)O2)c(=O)n1	39031995	DYRDWMNLUJYIFG-LKEWCRSYSA-N	385.206	-1.189	0	1	GAAF	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	195420117	RJDOSQYVCVIUIH-WPIHZQJYSA-N	388.490	-2.117	0	1	GAAF	
CCC[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238748717	ALDQQSZYUDZKBF-ZHFVSHRQSA-N	382.406	-2.545	0	1	GAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@H]2O1	2356290237	MNEDMUMOCMFSGZ-CNBXADPUSA-N	387.433	-1.533	0	1	GAAF	
CS(=O)(=O)N1CCNC[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	2356304355	BMTUJCRIPNLWAD-CABCVRRESA-N	393.469	-1.086	0	1	GAAF	
CCC=CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356586263	SFLYHLDZSLIEMY-FWPJDLPFSA-N	394.417	-2.378	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2o1	14490883	YXPDWQIPHUQHKB-IEEZVJAPSA-N	382.321	-1.022	0	1	GAAF	endogenous,in-man
NCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	28655053	CKHXUBMEMLIJEC-JISKZQGPSA-N	379.414	-5.999	0	1	GAAF	
COc1cc([C@H](O)[C@@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356597500	JUYHDXTVLYGGTJ-VMGWLLJWSA-N	376.358	-2.388	0	1	GAAF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@](=O)C[S@@](C)=O	14712330	ZIMCIWWBWLSQCN-HKUVBYSUSA-N	377.444	-2.053	0	1	GAAF	
CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(=O)oc(CO)cc3c2)[C@H](O)[C@H]1O	84336591	ZPILZKHQFORBSS-WDGOXLLCSA-N	384.337	-1.176	0	1	GAAF	
CC(=O)O[C@]1(C)CCC(=CCO)[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356627380	GVJSQKBHGQEZPM-DRGPRHNLSA-N	376.402	-1.547	0	1	GAAF	
NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)O	39831898	JDHOJQJMWBKHDB-CIUDSAMLSA-N	375.382	-3.153	0	1	GAAF	biogenic
CO[C@@H](O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	2356451054	SAJHQVLFIJLYPM-YXWCVLLCSA-N	392.401	-2.359	0	1	GAAF	
COCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356854848	GSWNTIHZWDSLDO-MJSCVDMRSA-N	381.453	-1.982	0	1	GAAF	
C[C@@H]1O[C@H](NCCNCCN[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	254135388	OOMPMWCWOVUHFP-LPNSODRFSA-N	395.453	-4.590	0	1	GAAF	
COc1ccc(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	257473060	LILHPDXFNPJEJC-PDWCTOEPSA-N	380.371	-1.161	0	1	GAAF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](OCCCC(N)=S)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	40835190	NRUMBOPBGXAKPB-NWINYUPESA-N	392.430	-1.976	0	1	GAAF	
O=c1nc(Nc2ccccc2)[nH]c(=O)c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49089195	IPILQIXCGGHAFS-PBWSWVRCSA-N	387.352	-1.165	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](CO)CC[C@@H]12	197421741	XJOPDXRZTFGTIW-CLTNYIICSA-N	376.358	-2.238	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@H](CO)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238774399	OWQQMQRFNZHYAU-MYWGYQQTSA-N	388.413	-1.185	0	1	GAAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	586890219	NRCONNFICYITQB-KGLIPLIRSA-N	378.385	-1.208	0	1	GAAF	
COc1cc2c3c(c1)O[C@H]([C@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](C2)C3=O	587433326	QOMKWGMZOYGBTF-YDJSBZKASA-N	381.381	-1.609	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1OC(=C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	2356436733	YNKCTZQHSHSLNN-FQCBXADYSA-N	379.377	-1.938	0	1	GAAF	
O=C(C=Cc1ccccc1)OC[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356477974	OIHPPMVRCNQMAV-BONHGPHZSA-N	384.381	-1.580	0	1	GAAF	
N[C@@H](Cn1cc(I)c(=O)n(CCC(=O)O)c1=O)C(=O)O	13677282	OWMYNVCVHYQNTO-LURJTMIESA-N	397.125	-1.499	0	1	GAAF	
CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	84635749	GXWGVKAJLXAXLH-QYVSTXNMSA-N	388.406	-1.513	0	1	GAAF	
C[C@]1(O)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(CO)[C@]2(O)C[C@H]1O	2356347208	DEQNCSQCEHPYNX-KGDUGZIFSA-N	394.373	-4.102	0	1	GAAF	
CO[C@]1(NC(=O)[C@@H](N)CC(=O)CC[C@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	2356382694	KJURKGLESSCVCL-YVZVNANGSA-N	396.378	-3.431	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]2C(CO)=C[C@@H](O)[C@H]12	2356755362	FAVCXKNCYCJJAL-WQZDTVTDSA-N	390.341	-3.347	0	1	GAAF	
CO[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN	238754884	VMUGJEXITMIYRW-FUDKDNGESA-N	389.497	-2.556	0	1	GAAF	
COc1cc([C@H](O)[C@@H](O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257458853	JUYHDXTVLYGGTJ-PVMGXTAQSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	504106115	JVTMTFMMMHAPCR-FPMFFAJLSA-N	392.460	-1.106	0	1	GAAF	biogenic
COC(=O)[C@H]1[C@H]2C(=O)[C@@H]3[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]3C(=O)[C@@H]2[C@H]1C(=O)OC	17191322	ABROGWXICUPYEM-NJIFDFHESA-N	396.348	-1.213	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	26377836	AVVPEGDFVYGILS-JJKYCLHCSA-N	381.407	-2.398	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O	31976571	LMVOVCYVZBBWQB-SRVKXCTJSA-N	389.453	-1.899	0	1	GAAF	biogenic
CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O	40845303	NKAKERBLOUZVLY-AVGNSLFASA-N	382.417	-1.177	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	87496169	LJORHONFMDUUHP-ILWVTJRESA-N	397.333	-5.161	0	1	GAAF	in-vitro
NCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	535386644	UGHCWDPHJGIYQY-CQFGMXIFSA-N	399.349	-5.322	0	1	GAAF	in-vitro
CC(C)NC(=O)N[C@H]1C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	4200887	QLFNFCDWRJJJRQ-AAEUAGOBSA-N	391.432	-1.289	0	1	GAAF	biogenic
CC(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)[C@@H](OC(C)=O)C(=O)O	15249305	RITGLGZGMSTJIQ-NNYUYHANSA-N	378.286	-1.118	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C1=CC[C@@]2(C)O	2356455566	YQKOAAHIFHGMGK-FLROWBAMSA-N	388.369	-2.087	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@H]12	2356543977	XJOPDXRZTFGTIW-AJZNLKFXSA-N	376.358	-2.238	0	1	GAAF	
CC/C=C\CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497784	NVTNXPADRDASMP-BOUSUOCQSA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
OC[C@H]1O[C@@H](Cn2cnc3c(N[C@H]4C[C@H]5C[C@H]4C[C@@H]5O)ncnc32)[C@H](O)[C@@H]1O	299847511	LFAJUSRSNIDJDN-PZMPMDSUSA-N	391.428	-1.121	0	1	GAAF	
CCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356403508	LOVPBJMHVBJKQS-PLTMXKNOSA-N	396.433	-2.154	0	1	GAAF	
O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1I	6524080	RCNVWVGXQUQABH-MNCSTQPFSA-N	386.167	-1.531	0	1	GAAF	
C[C@H]1C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	95910546	YQLBRAQABHCUCV-FQXBGLMBSA-N	376.358	-2.239	0	1	GAAF	biogenic,in-vitro
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](O)C[C@H](O)[C@@H]12	2356411464	PVPIPGMAEAJMTH-MXWMVDKISA-N	378.330	-3.514	0	1	GAAF	
C[C@H](O)CCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356857397	SIAVLHRKFDCBGC-AEJSXWLSSA-N	379.435	-1.632	0	1	GAAF	
CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	6037005	WVXCVWNSJUNIRQ-AYUZZZIASA-N	378.491	-1.229	0	1	GAAF	in-vitro
CC(=O)N[C@H]([C@@H](O)C[C@@H](OP(=O)(O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	58649955	SQZISPQQTAMDAM-IHICSVBISA-N	391.266	-4.120	0	1	GAAF	in-vitro
COCC(=O)N1CCN(C(=O)C2CCNCC2)C[C@H]1C(=O)N[C@@H](C)C(=O)OC	25429122	HMDQVYUGENOYJW-JSGCOSHPSA-N	398.460	-1.651	0	1	GAAF	biogenic
CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	169320701	DEDGWGRBYGQEIJ-YRRQLQLVSA-N	375.422	-1.094	0	1	GAAF	
C[C@H](CCNc1ncnc2[nH]cnc12)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238734988	QRZHDHJUYBONQQ-RLCKEZFNSA-N	383.405	-1.393	0	1	GAAF	
CC(C)[C@]12C[C@]3(O)[C@]4(C)[C@@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@@]54O)[C@]3(O)[C@@]1(C)O2	257462789	KFWCNRCQYZWAFT-ZMIBIUHYSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](COP(=O)(O)O)O1	2356343502	QIZONDXKUQRKHI-BHNWBGBOSA-N	388.277	-1.519	0	1	GAAF	
CC[C@H](O)CO[C@H]1O[C@H](COC(=O)[C@](O)(CC)[C@@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O	2356515456	PPDSPQGVZKJYIN-JKHVCSBRSA-N	382.406	-2.353	0	1	GAAF	
CN(C(=O)C[C@@H](N)CCCNC(=N)N)[C@@H]1CNC(N2CCNC2=O)=NC1=O	66074460	VAJQESZZTDDYBM-VHSXEESVSA-N	381.441	-2.695	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H](C)CC(=O)[C@@H]12	70455085	HLXRWTJXGMHOFN-NQQRPRGESA-N	388.369	-1.943	0	1	GAAF	biogenic,in-vitro
O=C1CC[C@H](Cc2ccc(O)c(O[C@H]3[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]3O)c2)O1	261515487	RALBOGKBFZBDKY-GDPLPXMESA-N	398.364	-1.454	0	1	GAAF	in-man
Cc1nc(O)nc(O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)C[S@](C)=O	2356440381	ZIMCIWWBWLSQCN-ZGJWANJESA-N	377.444	-1.229	0	1	GAAF	
CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	34778540	QBQSGZSHVKFNMZ-FDVDPPCYSA-N	384.334	-4.826	0	1	GAAF	in-vitro
C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(CO)C(=O)O2	238773596	FXINXOAOBQPYDH-AKEPAMDRSA-N	376.358	-3.380	0	1	GAAF	
CSC[C@@H](NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O	85808384	GKIHDWYFYBDIIK-XHNCKOQMSA-N	393.418	-1.540	0	1	GAAF	in-man
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]c1=O	238746696	XGKAUISHHGHHCF-VPCXQMTMSA-N	382.218	-3.108	0	1	GAAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)CCO)cc1OC	238788542	NKAZEGOLARXXDQ-NQNKBUKLSA-N	388.369	-1.552	0	1	GAAF	
CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O	299829009	KJOAYVVGQMCGBR-BJDJZHNGSA-N	388.421	-3.001	0	1	GAAF	
COc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	14443832	LILHPDXFNPJEJC-XGFWRYKXSA-N	380.371	-1.161	0	1	GAAF	endogenous,in-man
O=C1C[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1	14720061	ZNBBYALXAQXHJE-SLIXUNIRSA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
Cc1ccc(NC(=O)N[C@@H]2C[C@](O)(C(=O)NCCC(N)=O)C[C@H](O)[C@@H]2O)cc1	36354665	COCJMXAJNGDANK-ZFHGCVPZSA-N	394.428	-1.277	0	1	GAAF	biogenic
CC[C@@H](O)CO[C@@H]1O[C@H](COC(=O)[C@](O)(CC)[C@@H](C)O)[C@@H](O)[C@H](O)[C@H]1O	238786649	PPDSPQGVZKJYIN-PCNPAADKSA-N	382.406	-2.353	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]2C(CO)=C[C@H](O)[C@H]12	2356755363	FAVCXKNCYCJJAL-YNAVQRJVSA-N	390.341	-3.347	0	1	GAAF	
Cc1cc(C)n(CCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)n1	199400279	GBYBNFGIRSZLJU-SFDCQRBFSA-N	379.373	-2.214	0	3	GAAF	
CC1=C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@@]31[C@@H]24	44417563	YJIBLZYQKYKXFP-GVLZQXCASA-N	396.436	-1.071	0	1	GAAF	
Nc1ccn([C@H]2O[C@H](CO[P@@](=O)(O)OCC(=O)O)[C@@H](O)[C@H]2O)c(=O)n1	49785539	JWERXWBVOMMQHF-KBHCAIDQSA-N	381.234	-2.337	0	1	GAAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O	95636357	ZJJBHGDNOZLBIL-KKQCNMDGSA-N	390.067	-2.231	0	1	GAAF	in-vitro
C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1	138620236	UBSQWCUHJNTZFU-NQXSGANNSA-N	399.360	-3.466	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c12	2356343907	WSELIHNWDGFXRQ-AWRROLNQSA-N	383.405	-1.771	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@@H]12	2356523286	MAHXAEHBKGBEBY-LZOXQOSVSA-N	390.385	-2.149	0	1	GAAF	
CC(C)CC(=O)O[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257767906	ZIEQNJFDWXPCBV-XFSHOBRDSA-N	396.389	-3.160	0	1	GAAF	endogenous,in-man
CC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)=O	2356646598	IESIZHQYUZSJOM-JSLGZRHDSA-N	380.346	-2.132	0	1	GAAF	
CC(=O)O[C@@]1(C)C=C[C@]2(O)CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356713724	QGUKKJOFEOKWKS-VANNOALNSA-N	390.385	-2.212	0	1	GAAF	
CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](N)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O	253749964	IGFUZMWSENIJDZ-IHPLSEJWSA-N	396.393	-4.633	0	1	GAAF	
O=NN(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	17214407	SRNPMGDQUWLAEO-CLBVLKOUSA-N	395.368	-1.052	0	1	GAAF	
Nc1ncnc2c([C@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@@H]3O)n[nH]c12	34173281	IRJBTFARPMCXJX-WYIQQCBMSA-N	384.418	-1.368	0	1	GAAF	in-vitro
NCCCNC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	48999574	QZPUBMFQBWPQJT-UUAIRXRESA-N	382.377	-3.003	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)C(=O)O)[C@@H](O)[C@H]1O	48998111	FDXVFANZEFUTLY-CRKDRTNXSA-N	375.234	-1.092	0	1	GAAF	
CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](N)[C@@H]2O)[C@@H](O)[C@@H]1NC(C)=O	253749950	IGFUZMWSENIJDZ-CZUWDTQOSA-N	396.393	-4.633	0	1	GAAF	
Cc1cc(=O)c2c(C(=O)O)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1	257730096	YXPDWQIPHUQHKB-LBYCQVNQSA-N	382.321	-1.022	0	1	GAAF	endogenous,in-man
O=S(=O)(O)OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356597827	VVFRWVFQDDWNCV-OQEOFVATSA-N	382.343	-2.110	0	1	GAAF	
CO[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN	38192474	VMUGJEXITMIYRW-WQCXHKNXSA-N	389.497	-2.556	0	1	GAAF	
CC(=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	2356455744	HCQVMYORTOOZOL-RJAFSOAWSA-N	397.388	-2.671	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CCC(=O)CN[N])C(=O)N[C@@H](CCC(=O)CN[N])C(=O)O	2356874200	YTVCRSSZSNBGIQ-UWJYBYFXSA-N	399.408	-3.767	0	1	GAAF	
CCOC(=O)C1CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CC1	40834229	JCIDLMJUELAXRU-NMFUWQPSSA-N	383.401	-1.569	0	1	GAAF	
O=P(O)(O)C[P@@](=O)(O)O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	12504276	JFMKBQDEISBIPL-KVTDHHQDSA-N	388.095	-2.120	0	1	GAAF	in-vivo
CCC[C@@H]1CN[C@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C)O)C1	71789772	DKHKYHYYYGYWHY-HLUSANGKSA-N	392.518	-1.199	0	1	GAAF	
CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O	149758139	LXPZNFFPVAHGCR-SRVKXCTJSA-N	399.496	-1.725	0	1	GAAF	
CC(C)=CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590704	NYSQQJIJJJAWCE-YTEJXKRWSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
C[C@@H](CO)CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34660468	DRPMMLWYLAPTPK-URFSYLCQSA-N	383.405	-1.771	0	1	GAAF	endogenous,in-man
CO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](N)[C@H]2O)[C@@H](O)[C@H]1NC(C)=O	40701068	IGFUZMWSENIJDZ-UGYHJQEQSA-N	396.393	-4.633	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	238761960	HMQPEDMEOBLSQB-XFWKQIKASA-N	383.350	-5.253	0	1	GAAF	
CCC(=O)N[C@@H]1[C@@H](CO)O[C@H](O[C@@H]([C@@H](O)CN)[C@H](N)[C@H](O)CO)[C@H](O)[C@H]1O	136271896	JFNOZOIQSSNDRN-HIZYBLAWSA-N	397.425	-5.295	0	1	GAAF	
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O	169701955	PKPZITUQXLANSE-NUZFYJAASA-N	397.377	-4.599	0	1	GAAF	
CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O	1772596731	JDCYBSPVHBXMGJ-ACLTYAFRSA-N	377.449	-1.042	0	1	GAAF	
CO[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC	2356478046	QFMCJDANIUEKGZ-FECGFAHHSA-N	380.390	-1.463	0	1	GAAF	
C[C@H]1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356733242	HQEBQNGGKFIFBW-JGIQTTKFSA-N	390.341	-2.305	0	1	GAAF	
CO[C@H]1C(=O)N2C(C(=O)N3CC[C@@H](O)C3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	27208489	FZNZBDRELRMIHJ-IFUGULHKSA-N	388.398	-1.992	0	1	GAAF	
N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccncc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1	28604509	XBLZXCIBILUNEQ-KPWCQOOUSA-N	399.507	-1.260	0	1	GAAF	
CO[C@]1(NC(=O)[C@H](N)CC(=O)CC[C@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	2356382693	KJURKGLESSCVCL-JOAULVNJSA-N	396.378	-3.431	0	1	GAAF	
O=C(O)CN(C[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)CP(=O)(O)O	38143412	JBHLOBHJAVKQGN-VMHSAVOQSA-N	383.183	-3.300	0	1	GAAF	
COc1ccc([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	38231477	UBFSPQXFYOBOKD-NPMMYAJTSA-N	390.385	-2.085	0	1	GAAF	
N[C@H](CCSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)O	71755983	VNPWVMVYUSNFAW-LGPZTAGJSA-N	385.402	-1.726	0	1	GAAF	biogenic
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@](O)(CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	145521790	GZBWBULYVYCYCC-LWJYXZQWSA-N	396.345	-5.521	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)C[C@H]1O)C(C)(C)SN=O	253859879	LVJBLHWPZCFBTN-UCFKJQRDSA-N	379.435	-1.736	0	1	GAAF	
CC(C)C[C@H](NC(=O)C1=C[C@H](NC(=O)C2CCNCC2)[C@H](O)[C@H](O)C1)C(N)=O	36355365	JYOWWBBUAHBIJX-JONQDZQNSA-N	396.488	-1.461	0	1	GAAF	biogenic
C[C@@H](O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12	1857569034	TVOCSXIMZVTDKB-CPCFZPBCSA-N	390.378	-2.699	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](C(=O)NCC(=O)N3CCOCC3)[C@@H](O)[C@H]2O)c(=O)n1	199713955	JMWUWJPCQZQTCP-KZVDOYCCSA-N	383.361	-3.580	0	3	GAAF	
O=C(O)[C@H]1[C@H]2C(=O)N(CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]2[C@H]3C(=O)N(CO)C(=O)[C@H]3[C@H]12	17142511	WHNRUIRCQKHADD-DOZHXVPTSA-N	396.308	-3.250	0	1	GAAF	
O=C(O)Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	96095377	ZTPKIUNKMMFLJR-VPCXQMTMSA-N	382.218	-3.108	0	1	GAAF	in-vitro
C[C@H](O)[C@H](C)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356752673	IXOASERJLNPXSS-OTKBUMEKSA-N	384.378	-3.963	0	1	GAAF	
NCC(=O)N1CCN(C(=O)N2CCOCC2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O	25431264	NURUIVAYTPRNTE-CHWSQXEVSA-N	396.448	-2.695	0	1	GAAF	biogenic
CCCC[C@H](N)C(=O)N[C@@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49014556	XEYNCADKPLJXCI-JVHORPDASA-N	399.404	-3.357	0	1	GAAF	
Cc1nc2c(=O)[nH]c(N)nc2n([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c1=O	58638382	ZHNPRYPLFLWMLI-DSYKOEDSSA-N	389.261	-1.872	0	1	GAAF	in-vitro
O=C1CC[C@H](Cc2ccc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)O1	2356344721	OTBJYBQGMPICIK-REUSXPIFSA-N	384.337	-1.089	0	1	GAAF	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356663235	YXXUALFWUPNWDH-JGMDQSDNSA-N	384.334	-4.826	0	1	GAAF	
CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O	40392681	OYHQCPMJWIRLBY-SDBHATRESA-N	396.452	-1.328	0	1	GAAF	
CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	53227596	MUIFRRWPJKQRBG-TWBCTODHSA-N	398.445	-1.349	0	1	GAAF	
C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1cnc2[nH]c(=N)nc(O)c2n1	2356466110	UBSQWCUHJNTZFU-SJRMFHTDSA-N	399.360	-3.224	0	1	GAAF	
CCNc1nc(N)c2ncn([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	49020534	VTYONJMGQGNUMO-FCKMSMMTSA-N	390.293	-1.431	0	1	GAAF	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c2n1	62178589	OOFUPOXPGCUZGZ-TWBCTODHSA-N	398.445	-1.129	0	1	GAAF	
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H]1[C@H]32	2356383173	CBJQHEXYAGMGOB-UXKJTUSLSA-N	384.337	-1.657	0	1	GAAF	
CO[C@@H]1C=C2[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O1)[C@](C)(O)C[C@H]2O	2356417701	JBDAUMZAHCQFLU-JRNHTFGFSA-N	378.374	-2.810	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)C(=O)C[C@@H]12	2356462989	LPOVXLVQNSEZGE-RTRVUQDNSA-N	388.369	-1.943	0	1	GAAF	
COc1cc(C[C@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356546603	OFPQILBGSKDVRR-AZQFOKQKSA-N	390.385	-1.871	0	1	GAAF	
C[C@@H]1C[C@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@H]12	2356652070	NVCZOHBDSQMFSL-HNVSOPTGSA-N	376.358	-2.239	0	1	GAAF	
CO[C@@H]1[C@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](C)[C@@H](NC(C)=O)[C@H]1O	64633759	CNQNSKKTSAQQTD-WESIPVNNSA-N	395.361	-3.479	0	1	GAAF	in-vitro
CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	84616243	KKQVBFYYFMXCHK-QYVSTXNMSA-N	388.406	-1.514	0	1	GAAF	
O=[P@](O)(O[C@@H]1[C@H](O)OC[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@](O)(CO)O[C@@H]1CO	238759400	IVRNACYEVCBELO-YZASESTJSA-N	392.250	-4.640	0	1	GAAF	
O=C(O)[C@H]1[C@H](O)O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)C=C[C@H]21	2356532237	ICBIUHGRYOEHGD-GSWVKGHXSA-N	392.357	-3.411	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@H](O)[C@@H]12	238750799	MTMCJGRBRGDLOQ-HWOMNJTOSA-N	390.385	-2.151	0	1	GAAF	
OC[C@H](O)CCCC[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	2356390586	ABLRAGJKLQYRRX-XCYGPGJRSA-N	395.493	-2.402	0	1	GAAF	
NCCCC[C@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	1705190	GDNSTKKYGPZUAC-BHGHOPASSA-N	394.436	-2.400	0	1	GAAF	biogenic
CC(C)C[C@@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C	169320699	DEDGWGRBYGQEIJ-LYIQGSDWSA-N	375.422	-1.094	0	1	GAAF	
COc1ccc([C@@H](O)[C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	238744905	VQXHZMYMVDMDBY-DMOXCDTESA-N	390.385	-2.085	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257498839	NYSQQJIJJJAWCE-RKYOXYCZSA-N	380.390	-2.768	0	1	GAAF	endogenous,in-man
COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)[C@@H]2CCCN2)[C@@H](O)[C@@H](O)C1)C(C)C	2356832606	ICFVERZGOYVFHX-BTFPBAQTSA-N	383.445	-1.411	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@@H](CO)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	14507214	OWQQMQRFNZHYAU-JCQOCUOUSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
NCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O	36471451	UUOYCSHZBWMICY-JFLIVUOKSA-N	399.349	-5.886	0	1	GAAF	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	100205780	MRKTUVZZZRUSQR-DNSWDBFXSA-N	383.350	-5.867	0	1	GAAF	in-vitro
CC(C)[C@]12C[C@]3(O)[C@@]4(C)[C@@H]1[C@@]1(O)O[C@](O)([C@@]3(O)[C@@]1(C)O2)[C@@]1(O)[C@@H](C)CC[C@@]41O	100781275	KFWCNRCQYZWAFT-GUKXDJHWSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
C[C@](O)(CO)[C@H]1OC(=O)C=C2[C@@]3(C)[C@@H]4O[C@@H]4[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34	144241887	LCHSSOYHOCFOEO-GBIOEUDTSA-N	394.376	-1.571	0	1	GAAF	
COc1cc(CCCO)ccc1O[C@@H](CO)CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	14507220	OWQQMQRFNZHYAU-XNKXANNVSA-N	388.413	-1.185	0	1	GAAF	endogenous,in-man
C[C@@H]1O[C@H](NCCNCCN[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	31904942	OOMPMWCWOVUHFP-IYJBWWAGSA-N	395.453	-4.590	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](COP(=O)(O)O)O[C@@H]1OP(=O)(O)O	59064607	WBYIPZVSBSKNQR-YOWKYNACSA-N	381.167	-2.844	0	1	GAAF	in-vitro
O=C1C[C@H](O[C@@H]2O[C@@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	257784397	ZNBBYALXAQXHJE-BJNHXUTASA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
CO[C@H]1OC[C@@H]2[C@H](C[C@H](O)[C@]2(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C	2356415520	NRWUTPXRYNUSMI-AMFRNZTQSA-N	378.418	-1.803	0	1	GAAF	
C[C@@H]1O[C@]2(C[C@@H]3N4C(=O)[C@H]5CO[C@@]4(C[C@@]3(O)[C@H]2O)C(=O)N5C)C(=O)C1(C)C	2356654020	UTEZPNBKNCRKPR-LXBJWLOISA-N	380.397	-1.597	0	1	GAAF	
C=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@H]1C(=O)N(C)CC(N)=O	25204600	DDBBGTUOGZGSJS-SMDDNHRTSA-N	389.416	-1.511	0	1	GAAF	biogenic
CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28101087	CAROJMQVDXUOOR-XATJSACLSA-N	380.405	-1.056	0	1	GAAF	
CC(C)CCC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	1857768247	CGSNXPGJUHSVOX-ZZEHVWSGSA-N	388.421	-2.160	0	1	GAAF	
C[C@H]1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	67910235	HQEBQNGGKFIFBW-SDESGXHJSA-N	390.341	-2.305	0	1	GAAF	
CS(=O)(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(Cl)nc21	105104211	FDTCNNHAFXRTPU-GAWUUDPSSA-N	379.782	-1.343	0	1	GAAF	
CN(CCO)c1nc(=O)c2c(n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CCCC2	105507846	DNWNLOXKODBEMY-YMSVYLFOSA-N	385.417	-2.477	0	1	GAAF	
COc1cc([C@@H](O)[C@@H](O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	257458851	JUYHDXTVLYGGTJ-NAVLKHJNSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C=CCP(=O)(O)O)C(=O)O	2356622219	BMFVTRZNBFRUMH-FXQIFTODSA-N	381.278	-2.404	0	1	GAAF	
CC(C)C[C@H](NC(=O)/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O	95568185	LLYTXRFVIPOTSI-MWALGVAMSA-N	397.384	-1.673	0	3	GAAF	
O=C(O)[C@]1(OP(=O)(O)O)C[C@H](O)[C@H](O)[C@H]([C@H](O)COP(=O)(O)O)O1	40651385	BNYGJJDTTAUJHL-YMPULBMMSA-N	398.150	-3.143	0	1	GAAF	
C[C@H](N)C(=O)N[C@@H](CCC(=O)CN[N])C(=O)N[C@H](CCC(=O)CN[N])C(=O)O	2356874199	YTVCRSSZSNBGIQ-KPXOXKRLSA-N	399.408	-3.767	0	1	GAAF	
CSCC[C@H](N)C(=O)NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48995425	BQBDPYYOGCZWIT-YJIKMKJUSA-N	397.461	-1.776	0	1	GAAF	
COC(=O)[C@H]1O[C@H](Oc2cc(O)cc(C[C@@H]3CCC(=O)O3)c2)[C@H](O)[C@@H](O)[C@@H]1O	95626142	SNIRJYJBIJKJEM-JYYJGVARSA-N	398.364	-1.000	0	1	GAAF	in-man
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12	238744337	CBXLCEGPMWRVQS-NBAQJLOJSA-N	390.341	-2.145	0	1	GAAF	
CC(C)NC(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356839131	AUIJKEIIBKNRPF-IDCNUPLLSA-N	394.496	-1.037	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)COP(=O)(O)O	95636383	SQMNIXJSBCSNCI-AFFLNRCMSA-N	389.250	-3.755	0	1	GAAF	in-vitro
CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@]1(O)[C@H](O)C[C@@]2(C)O	2356517396	IPTRSKQQZMUJQM-AJFNRNECSA-N	378.374	-3.074	0	1	GAAF	
N=C1N[C@@H]2[C@H](COC(=N)O)N[C@H](N)N3C[C@H](OS(=O)(=O)O)[C@H](O)[C@@]23N1	2356834787	KEVBXVLIUUKOFI-ASIGRTSYSA-N	381.371	-4.233	0	1	GAAF	
COc1cc([C@@H](O)[C@H](CO)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	15113014	UKYKCLFPJXHNON-RVWUJTDLSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C4=C(NCCSC4)C3=O)N1C[C@@H]1N[C@@H]12	29482385	IBIGWVQIMINQNV-CJUKMMNNSA-N	392.437	-1.293	0	1	GAAF	
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	84669037	RJMZKCMRTSJNMX-ZJUUUORDSA-N	389.325	-2.313	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@H]2CO	2356546838	SFKKPIKMISYKLY-ZBQGVRMDSA-N	392.357	-3.267	0	1	GAAF	
CN(C(=O)C[C@@H](N)CCCNC(=N)N)[C@H]1CNC(Nc2ncccn2)=NC1=O	26579329	KBRMTJLYEPTHRE-QWRGUYRKSA-N	390.452	-1.818	0	1	GAAF	
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1NC(C)=O	165533806	PKPZITUQXLANSE-UGYWRBQFSA-N	397.377	-4.599	0	1	GAAF	
COCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356854846	GSWNTIHZWDSLDO-IHETXDGRSA-N	381.453	-1.982	0	1	GAAF	
CC(C)(NC(=O)CO)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	27852528	LILHXLXWWWPPCB-KPQFEUGASA-N	386.361	-3.320	0	1	GAAF	
O=C(O)CC[C@H](NC(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O	49050537	JFSFGSLQUPPTQC-LSZKTRCFSA-N	387.288	-3.102	0	1	GAAF	
OC[C@H](O)CCCC[C@H](O)C[C@@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	169370636	ABLRAGJKLQYRRX-OVSMWIARSA-N	395.493	-2.402	0	1	GAAF	
COc1cc2oc(=O)ccc2c(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	205805378	VVZGWJFMILUWOO-LHNVCGPYSA-N	384.337	-1.011	0	1	GAAF	
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@H]1NC(=O)NC(=O)C1=N2	2356562803	FCASKLHVRFDIJB-MYZSUADSSA-N	378.385	-1.564	0	1	GAAF	
CN[C@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@H]1O	2356823994	GQYAKVGMNCBWEC-QCODTGAPSA-N	396.488	-1.448	0	1	GAAF	
NC(=O)CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40953392	FJRSRRVNGVLITF-FRJWGUMJSA-N	395.376	-1.981	0	1	GAAF	
CN(C)c1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	49014547	HFEFWCUAZNGBOP-IOSLPCCCSA-N	390.293	-1.797	0	1	GAAF	
CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@](CO)([C@H](O)CO)O1	85877428	RYNMENUEBZLOQZ-URAYFCKASA-N	382.406	-3.155	0	1	GAAF	in-man
CC1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@](C)(O)C[C@H](O)[C@]12O	95884475	IPTRSKQQZMUJQM-YURYQXCSSA-N	378.374	-3.074	0	1	GAAF	
O=[P@](O)(O[C@H]1[C@H](O)[C@@](O)(CO)O[C@@H]1CO)O[C@H]1[C@@H](O)OC[C@H](O)[C@@H]1O	219964852	IVRNACYEVCBELO-HUUPKSHHSA-N	392.250	-4.640	0	1	GAAF	in-vitro
COc1cc(/C=C/C(=O)O)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	238740668	SBIUNFOWTQDSHW-LEEVCLOXSA-N	386.353	-1.020	0	1	GAAF	
CCCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238742116	PSYNCYUUTFEJHA-QSCQXIBYSA-N	396.433	-2.154	0	1	GAAF	
CC(=O)N[C@H](C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22055769	MPJKBQQBYUJGPA-AGNBLMTLSA-N	381.407	-2.400	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O)OC=O	261496101	GUBXYMKIJFOYOA-AZOPGBMSSA-N	390.234	-3.979	0	1	GAAF	endogenous,in-man
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1[C@@H](O)C[C@H]2O	2356411463	PVPIPGMAEAJMTH-CGHUQCLESA-N	378.330	-3.514	0	1	GAAF	
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCNC[C@@H](O)C[C@H](O)CC(=O)O	29391335	WYAUEMSHEPIZPK-SLEUVZQESA-N	377.438	-2.198	0	1	GAAF	
C[C@@H](NCCN[C@H](CCCCNC(=O)C[C@H](O)C(=O)O)C(=O)O)C(=O)O	85553277	WLQOWIYGAYASCA-MXWKQRLJSA-N	377.394	-1.786	0	1	GAAF	in-vitro
C[C@@H]1O[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@H](O)[C@H](O)[C@H]1O	299808631	YCZONSIVFKHKFG-VHSIDNTPSA-N	378.382	-4.041	0	1	GAAF	
C[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C=CCP(=O)(O)O)C(=O)O	2356402295	DDLKXVROBQHLLI-XLPZGREQSA-N	380.294	-3.003	0	1	GAAF	
CCCCCCn1c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106305	ZSMJDNFUMFWHQS-PYUPQCDSSA-N	383.405	-1.340	0	1	GAAF	
C[C@@H]1O[C@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)[C@@H](O)[C@@H](O)[C@@H]1O	29558486	YCZONSIVFKHKFG-HXCKRSLQSA-N	378.382	-4.041	0	1	GAAF	
COc1cc2occc(=O)c2c(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356536096	PEHDGWWVUBYALF-IMQBETSWSA-N	384.337	-1.011	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](OCCO)[C@H](O)CO	13443821	TVSOJIWGIIYBFW-RULNCXCMSA-N	376.366	-3.559	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)NCC(=O)O)[C@@H](O)[C@H]2O)c(=O)n1	13487210	YDNSTRKUTWCDIN-UUOKUNOPSA-N	380.250	-2.764	0	1	GAAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)cc1I	25966130	WZYDJRJDUGXQTO-RRKCRQDMSA-N	399.097	-1.002	0	1	GAAF	
CCCCCCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	27106302	ZSMJDNFUMFWHQS-IDTAVKCVSA-N	383.405	-1.340	0	1	GAAF	
CC(=O)OC[C@H]1C[C@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	33831552	WULASHYSJRHJKR-ARIYZGPZSA-N	390.385	-2.151	0	1	GAAF	biogenic,in-vitro
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@@H]1[C@@]1(O)O[C@](O)([C@@]3(O)[C@@]1(C)O2)[C@@]1(O)[C@@H](C)CC[C@@]41O	100781270	KFWCNRCQYZWAFT-CCAKVKRCSA-N	398.452	-1.015	0	1	GAAF	endogenous,in-man
CC(=O)N[C@H](C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	22055761	MPJKBQQBYUJGPA-JKYMVTTMSA-N	381.407	-2.400	0	1	GAAF	
NC(=O)CNC(=O)C1=C[C@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@@H](O)C1	25181523	GHCDUNZOXAKTST-MKBNYLNASA-N	397.428	-1.450	0	1	GAAF	biogenic
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NC(C)C	149752683	JRNRWBLWDYGDTO-GVXVVHGQSA-N	399.496	-1.712	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)O	257426778	GMURXYJSTRMISD-QCBJMTERSA-N	381.378	-3.219	0	1	GAAF	endogenous,in-man
O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1	587528620	CUEOCMAABLGJNM-OBRKIGFESA-N	382.409	-1.304	0	1	GAAF	
N[C@H](CSCSC[C@@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)O)C(=O)O	2356525128	KPIYPBRWHJRQMW-BWZBUEFSSA-N	383.448	-1.416	0	1	GAAF	
C[C@H](CCO)SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356857644	SLDQURKLQRTWJV-OPRDCNLKSA-N	379.435	-1.632	0	1	GAAF	
CC(=O)CCC(=O)CNC(=O)CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	95569558	POWXWSICCUPRNT-RAEVTNRLSA-N	397.384	-2.010	0	3	GAAF	
CSC[C@@H](NC(=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	15261463	GKIHDWYFYBDIIK-HRDYMLBCSA-N	393.418	-1.540	0	1	GAAF	endogenous,in-man
CC(C)=CCO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	86049935	NYSQQJIJJJAWCE-GMDAFANPSA-N	380.390	-2.768	0	1	GAAF	in-man
O=C(Cc1ccc(Br)cc1)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	170554480	YOGWZJFYRSJZAK-DKTYCGPESA-N	376.203	-1.092	0	1	GAAF	
C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@H](CO)N(C)C(=O)C4=C[C@@]3(O)[C@@H]2O)C(=O)C1(C)C	238751640	NEEWDQXYMAKGIR-KAAYZNGISA-N	380.397	-1.838	0	1	GAAF	
N=c1nc(O)c2cc(CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2[nH]1	1857758326	PFJDDXFAFBODCL-QMMMGPOBSA-N	394.344	-1.831	0	1	GAAF	
OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356486900	ILFYXIFDFPMSPU-CTEPSAOUSA-N	386.350	-5.381	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1C=C[C@@]2(C)O	2356575606	UCRVMCVPAMBXFT-GQBJXYNTSA-N	388.369	-2.231	0	1	GAAF	
CC(=O)O[C@]1(C)C=C[C@]2(O)CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356713725	QGUKKJOFEOKWKS-YXQKUNLYSA-N	390.385	-2.212	0	1	GAAF	
COc1ccc2c(c1)O[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2OC	49601471	UOASSFRPBORTCT-YAWIJTDMSA-N	387.341	-1.875	0	1	GAAF	
CC(=O)OC[C@@H]1O[C@H](NNN)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356846530	XGDNXAIGCFQMEG-MRTXSQPYSA-N	377.350	-1.963	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1C[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527221	SZXKXCKLGCJCHL-WFADCGHZSA-N	383.434	-1.379	0	1	GAAF	
N[C@@H](CCCCNCC(=O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)C(=O)O	30730938	ZICZRZZPXBCXCE-VFRUTBLMSA-N	388.310	-3.081	0	1	GAAF	in-vitro
CNC(=O)c1nnn([C@@H]2[C@@H](O)[C@H](SC)O[C@H](CO)[C@@H]2O)c1C(=O)NC	64415808	SXWFWOJAMMBXOC-JBCZCILTSA-N	375.407	-2.660	0	1	GAAF	
CO[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]1O	6021124	WVXCVWNSJUNIRQ-KGSIJETNSA-N	378.491	-1.229	0	1	GAAF	in-vitro
O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O	43100750	QKLWYFLDTCIMJQ-BAYCTPFLSA-N	382.333	-1.145	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257441912	IBDIFTBEAJHIPD-HSBJZDCSSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
CN(C(=O)C[C@@H](N)CCCNC(=N)N)[C@@H]1CNC(Nc2ccccn2)=NC1=O	26577253	ZDJVCCZPJPQIPX-NWDGAFQWSA-N	389.464	-1.213	0	1	GAAF	
O=S(=O)(O)CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49792763	FKBZMXMYVAMNPS-PPSWKLDYSA-N	375.363	-2.263	0	1	GAAF	
Nc1nc(O)c2sc(=O)n([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)c2n1	72141930	LGPRJDWIHHJPJL-FCLHUMLKSA-N	378.259	-1.085	0	1	GAAF	
COCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@H]1O	2356765051	KKCYLYIWNQWYCA-XYTFPVCRSA-N	387.433	-1.533	0	1	GAAF	
C[C@H](NC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](NC(=O)Nc2cccc(F)c2)C1)C(N)=O	2356308857	FLQCEEJYLREMDO-MOEUKSPASA-N	398.391	-1.448	0	1	GAAF	
CC(C)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)NCCC(=O)O	2356571056	GMURXYJSTRMISD-MTUNHODJSA-N	381.378	-3.219	0	1	GAAF	
Cc1cn([C@H]2C=C[C@H](CNC(=O)C[C@@](O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O	26483765	NZJOJNOTAJWYIR-ZYSBLVPFSA-N	397.340	-1.905	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@@]2(O)CO	238735137	HPWWQPXTUDMRBI-FOMNDROISA-N	390.341	-3.347	0	1	GAAF	
C[C@@H]1N[C@](CO)(CNC(=O)CNC(=O)OCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O	253637795	YDNAGMLOLXKHMZ-PBOAHOEESA-N	397.428	-2.166	0	1	GAAF	
CC(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O	1911579087	JRTSFGRYHSHGEP-RDBSUJKOSA-N	387.481	-1.887	0	1	GAAF	
CC(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(N)=O	29334818	OYKUQVZIFMDWLF-JSGCOSHPSA-N	376.413	-1.201	0	1	GAAF	
CO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O	169701954	PKPZITUQXLANSE-RIHSYVIESA-N	397.377	-4.599	0	1	GAAF	
CC(=O)NC(=O)OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356681734	FBNNEFYOBAXXOL-JMLLCIOISA-N	396.360	-1.878	0	1	GAAF	
CC(=O)O[C@@]1(C)C[C@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	34277953	FLOXQRMTDDOZKF-JHMHQZMGSA-N	390.385	-2.008	0	1	GAAF	biogenic,in-vitro
N[C@H](CCC(=O)N[C@H](CSCC(=O)Cl)C(=O)NCC(=O)O)C(=O)O	50875526	QUWRSBQWJGCKIV-RNFRBKRXSA-N	383.810	-1.637	0	1	GAAF	biogenic
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169365255	YCZONSIVFKHKFG-STQZPOQISA-N	378.382	-4.041	0	1	GAAF	
OCc1cc([C@H](O)[C@H](O)CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356640394	ZZGWQMQDLKZPOA-VVTBXBQFSA-N	376.358	-3.256	0	1	GAAF	
COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H]23)cc1	13813009	XTOUSQNIZWTQIR-KHWYTQFPSA-N	395.408	-1.193	0	3	GAAF	
CC(=O)NC[C@@H]1O[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)[C@H](O)[C@H]1O	2356864914	HKWPBLQPQYHGKN-BODMPHMZSA-N	379.437	-1.691	0	1	GAAF	
CC(C)NC(=O)N[C@H]1C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)c2cnccn2)C1	35352985	QLFNFCDWRJJJRQ-WCQYABFASA-N	391.432	-1.289	0	1	GAAF	biogenic
Nc1ncnc2c1c(I)nn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	73352366	BZFGDXJGWSIYQP-GUUBJREHSA-N	393.141	-1.375	0	1	GAAF	
Nc1nc(=O)c2ncn([C@@H]3O[C@H](C(=O)NCC(F)(F)F)[C@@H](O)[C@H]3O)c2[nH]1	199715824	BGRBVAOZZCPELJ-LKCKTBJASA-N	378.267	-2.001	0	3	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	37253580	LMXOHSDXUQEUSF-FDTPYXNPSA-N	381.393	-2.063	0	1	GAAF	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)O	72107248	PCVGHVMQKXAKCQ-GSWPYSDESA-N	391.277	-1.464	0	1	GAAF	
COc1cc(C[C@@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC	2356546604	OFPQILBGSKDVRR-IAGMWAGYSA-N	390.385	-1.871	0	1	GAAF	
CC(=O)O[C@@]1(C)C=C[C@@]2(O)CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356713723	QGUKKJOFEOKWKS-UZYUEQMWSA-N	390.385	-2.212	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@]2(C)O	12725996	XBGJTRDIWPEIMG-PUDQKFPASA-N	390.385	-2.007	0	3	GAAF	
C[C@@H](ONC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N)O[C@H](C)[C@@H](O)[C@@H](O)CO	29563510	MCPBBYGGNXSTDA-OGEOFHSCSA-N	394.425	-3.403	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO	59206126	VYRAJOITMBSQSE-GIHYWFGSSA-N	381.389	-1.851	0	1	GAAF	in-vitro
N[C@@H](CCCCN[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)C1=O)C(=O)O	31259663	BZFCRRVQZCIOBA-AQWCXSTCSA-N	386.294	-2.717	0	1	GAAF	in-vitro,metabolite
O=C(O)C[C@]1(O)C(=O)Nc2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc21	13460046	KZKDOIBDOJKQAC-GSKLTPFOSA-N	385.325	-2.520	0	1	GAAF	in-man
O=C(O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO	238751568	HPWWQPXTUDMRBI-IQILIDJTSA-N	390.341	-3.347	0	1	GAAF	
CC/C=C\CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257497786	NVTNXPADRDASMP-RFQGRRGESA-N	394.417	-2.378	0	1	GAAF	endogenous,in-man
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@H]1O	2356289021	OHUIPXWGGGSARE-KLUNEYRZSA-N	376.475	-1.083	0	1	GAAF	
COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N2OC	13481687	UOASSFRPBORTCT-NPGPMHRQSA-N	387.341	-1.875	0	1	GAAF	in-man
CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	44960076	HMQPEDMEOBLSQB-MKPFUTSWSA-N	383.350	-5.253	0	1	GAAF	
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H](Oc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	2356623620	YORZZUYHPOREJM-VICCEGCOSA-N	388.369	-2.670	0	1	GAAF	
O=S1(=O)N[C@@H]2CC[C@@H]3NS(=O)(=O)N[C@H]4CC[C@H](N1)N4S(=O)(=O)N23	105391210	XBPOYRLUVFMFID-XUTVFYLZSA-N	388.453	-3.398	0	1	GAAF	
COc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OS(=O)(=O)O)cc1	2356345184	LILHPDXFNPJEJC-XHJNMGKDSA-N	380.371	-1.161	0	1	GAAF	
NCCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O	22034087	NXDGOVLMLAOEFZ-NEPJUHHUSA-N	388.421	-1.770	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CO	62235061	VYRAJOITMBSQSE-FLFPWGONSA-N	381.389	-1.851	0	1	GAAF	in-man
N=C(N)NCCCC[C@H](O)CC(=O)N[C@@H](O)CNCCCCNCCCN	71341490	YZMBJIBYULJNRB-HOCLYGCPSA-N	389.545	-1.866	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	96095320	DRHGSSXSNNHAAL-WHPAFNSRSA-N	383.350	-5.253	0	1	GAAF	in-vitro
CC(=O)N[C@H]1[C@@H](O)O[C@H]([C@@H](O)CO)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	36349055	ASAIPEHAALVNMW-XQOHBEGHSA-N	381.378	-4.590	0	1	GAAF	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	169343782	RJDOSQYVCVIUIH-KLZXKPJCSA-N	388.490	-2.117	0	1	GAAF	
C[C@@H]1O[C@H](OCCCCCCNC(=O)CNC(=O)[C@@H](C)N)[C@H](O)[C@@H](O)[C@H]1O	253634161	PSPRWHOGKOTIMH-CELLCJHSSA-N	391.465	-2.030	0	1	GAAF	
COc1cc([C@@H](O)[C@H](CO)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356531260	UKYKCLFPJXHNON-QGRVMZGNSA-N	376.358	-2.388	0	1	GAAF	
CO[C@H]1[C@H]2C[C@H]3OC[C@](O)([C@H]1O)[C@@H]2[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O3	2356636658	PQSWEAAJVJWACO-VTKVHMNGSA-N	394.373	-3.741	0	1	GAAF	
CC(=O)NC(=O)OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2356681735	FBNNEFYOBAXXOL-RTOGKPCTSA-N	396.360	-1.878	0	1	GAAF	
O=C(O)c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1	73196470	HACMIQKGSOQCGI-NJURLYQPSA-N	381.341	-1.718	0	1	GAAF	
C[C@H]1C[C@@H]2OC(=O)[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC[C@@]1(O)[C@H]23	95912225	HEMJJAMBCLSDOJ-QFCDKELNSA-N	376.358	-2.912	0	1	GAAF	biogenic,in-vitro
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]c1=O	238762542	MPSZUYSBWLEMIT-VPCXQMTMSA-N	382.218	-3.108	0	1	GAAF	
C[C@]1(O)[C@@H](O)[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	255205351	DCMBJUSPXCDZSO-KOCOXTSUSA-N	380.346	-4.493	0	1	GAAF	
CO[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(O)[C@H](O)[C@H](O)[C@@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	255241294	MYRGXADJUNDGDB-NTWCJVPHSA-N	380.346	-3.882	0	1	GAAF	
COc1cc([C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO)ccc1O	257621028	XIMYPIWCALSSQZ-YUVXGJQKSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
O=C(O)C[C@]1(O)C(=O)Cc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc21	2356508320	FKBZCZVTNRETPJ-ZXFNAZLCSA-N	384.337	-2.347	0	1	GAAF	
O=C1NC(=O)[C@@H](Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)N1	2356590459	NUQRFPRDZSVOCX-ULMDSJEQSA-N	382.325	-2.292	0	1	GAAF	
O=Cc1ccc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)n1CCn1cccn1	2356831179	JMVOGCFGPNQCJH-BPKGMFCQSA-N	381.385	-1.486	0	1	GAAF	
Cc1c(Cc2c(C)n(CCO)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n1CCO	3082267	WUQXGVQKPVDJMA-UHFFFAOYSA-N	380.401	-2.400	0	1	GAAF	
CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	4096427	WBYIPZVSBSKNQR-PVFLNQBWSA-N	381.167	-2.844	0	1	GAAF	in-vitro
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@]12O	85541051	KKGHSVKNCUMEEN-CUDHIGKPSA-N	390.341	-3.203	0	1	GAAF	biogenic,in-vitro
COc1cc(CNC(=O)CNC(=O)c2ncn3c(=O)n(C)nnc23)ccc1O	1857541931	BQMYOWKZLFFSTD-UHFFFAOYSA-N	387.356	-1.417	0	1	GAAF	
COc1ccc(O[C@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356645926	JXQILKWOLRRNMR-BJJPWKGXSA-N	396.370	-1.290	0	1	GAAF	
O=C1C[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	2356613833	ZNBBYALXAQXHJE-OJYWELSWSA-N	398.364	-1.382	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cccc21	15043864	VNIXZLMYLWKZLU-LNEMLBPSSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CO[C@@H](C(=O)N[C@@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C	27202857	PKRBZXVKAMNZBZ-WRXZGYJGSA-N	388.461	-1.606	0	1	GAAF	
O=c1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)NP(=O)(O)O)O2)c(=O)[nH]1	38665269	COFNIXBQVWFHTR-HAFWLYHUSA-N	387.178	-2.016	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	39828717	IULKWYSYZSURJK-AVGNSLFASA-N	387.481	-1.192	0	1	GAAF	biogenic
CN[C@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O	25188258	GQYAKVGMNCBWEC-OXGONZEZSA-N	396.488	-1.448	0	1	GAAF	biogenic
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	87529146	LJKKEBYAXYCTNF-RRATVXDJSA-N	397.333	-5.161	0	1	GAAF	in-vitro
COCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@@H]1O	2356765048	KKCYLYIWNQWYCA-CNRIWFPOSA-N	387.433	-1.533	0	1	GAAF	
O=C1C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](OC(=O)Cc3ccc(O)cc3)[C@H](O)[C@@H]2O)CO1	14720055	ZNBBYALXAQXHJE-NIFAMMPSSA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
Nc1ncnc2c1nnn2[C@@H]1C[C@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	40743011	SZXKXCKLGCJCHL-MWRVJPDDSA-N	383.434	-1.379	0	1	GAAF	
O=c1ccn([C@@]23C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H]2C3)c(=O)[nH]1	101052969	IIZBHXPWZJWCIA-PJFCORBGSA-N	398.201	-1.141	0	1	GAAF	
O=C1C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)CO1	257784404	ZNBBYALXAQXHJE-HQYRQVLXSA-N	398.364	-1.382	0	1	GAAF	endogenous,in-man
CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O	653856885	ZREQAFMULOCXOV-UQGHGMQMSA-N	377.415	-1.912	0	1	GAAF	
NC(=O)CNc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1	2356343503	QIZONDXKUQRKHI-FJXKBIBVSA-N	388.277	-1.519	0	1	GAAF	
CO[C@H](C(=O)N[C@@H]1CC[C@H](O)CN(C)C1=O)[C@H](O)[C@H](O)[C@@H](O)C=CC(C)C	2356682260	PKRBZXVKAMNZBZ-PRFSMCDRSA-N	388.461	-1.606	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H](O)[C@H]2O)c(=O)n1	72141408	OTTXBLHWVNYLBW-KNCOVGOOSA-N	390.352	-1.510	0	3	GAAF	
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O	3870016	FMNCPUGORYYCEM-AATLWQCWSA-N	390.393	-2.165	0	1	GAAF	in-vitro
CCOCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O	58638662	ZHEHKUXUPODKJV-DNRKLUKYSA-N	396.289	-1.408	0	1	GAAF	in-vitro
COc1cc2oc(=O)ccc2c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	257405024	DHNNEMKGTXETQO-OBSCOMINSA-N	384.337	-1.011	0	1	GAAF	endogenous,in-man
Nc1ccn([C@@H]2O[C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1	169305449	BFVYBQXUSTZUFS-BOHPSUBWSA-N	388.380	-1.781	0	3	GAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	29554502	XGUZGCFMUOQULB-MJPJWHBFSA-N	380.354	-5.111	0	1	GAAF	
OC[C@@H](O)CCCC[C@@H](O)C[C@H](O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	36424754	ABLRAGJKLQYRRX-HVZVINRBSA-N	395.493	-2.402	0	1	GAAF	
CC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	40872488	BZSUBLJAJWNODC-JKWMHSRGSA-N	390.385	-1.864	0	1	GAAF	
NS(=O)(=O)c1cccc(NC(=S)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1	28825903	UGNXAPCRFHTOCF-LZQZFOIKSA-N	393.443	-2.580	0	1	GAAF	
CCOC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	98209257	DZWXMWNQARNSMH-PEBGCTIMSA-N	396.245	-2.558	0	1	GAAF	in-vitro
COC(=O)CC[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC	169326209	LKMXWNMXPXTXMF-VIFPVBQESA-N	395.372	-1.955	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@]12O	238779715	KKGHSVKNCUMEEN-ILJCWHKASA-N	390.341	-3.203	0	1	GAAF	
C[C@H](O)[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@H]21	2356537973	MYQCQYWRQBLOTC-YCUGJTBYSA-N	376.358	-2.397	0	1	GAAF	
C[C@@H](CC(=O)O)C(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356657791	UCLRISWUPMTSAO-LMHKHSMJSA-N	386.353	-1.136	0	1	GAAF	
CCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O	263620547	IEZRALNUCGHOKF-LBPRGKRZSA-N	397.365	-1.369	0	1	GAAF	in-vitro
C[C@H](N)C(=O)N[C@H](CCC(=O)CN[N])C(=O)N[C@@H](CCC(=O)CN[N])C(=O)O	2356874198	YTVCRSSZSNBGIQ-AXTRIDKLSA-N	399.408	-3.767	0	1	GAAF	
NCC(=O)N1CCN(C(=O)C2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O	8299569	FYJIITHIGFIDLY-LSDHHAIUSA-N	393.488	-1.040	0	1	GAAF	biogenic
C/C(=C\CNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12)CO	40165527	HTDHRCLVWUEXIS-GIHYWFGSSA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@H]2C	238783564	ZDBDOXQETOPICI-BNYYAWNJSA-N	388.413	-1.692	0	1	GAAF	
CC(=O)OCC1=C[C@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356653651	NTXYRYAVOMIMPH-ZTIPYQCFSA-N	388.369	-2.231	0	1	GAAF	
COc1cc(/C=C/C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	13409357	XRKBRPFTFKKHEF-GASGMOBXSA-N	386.353	-1.234	0	1	GAAF	endogenous,in-man
O=C1N[C@H]2[C@@H]3O[P@](=O)(O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H]2c2cc3c(c(O)c21)OCO3	29042122	SKVQVQWQRYNHGS-UAGGCRPCSA-N	387.237	-1.064	0	1	GAAF	
COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@H](O)[C@H]2O1	2356290238	MNEDMUMOCMFSGZ-IGNRKKQASA-N	387.433	-1.533	0	1	GAAF	
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	28538296	VLCHQFXSBHIBRV-NHUUMOAXSA-N	376.358	-2.095	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	35983277	WSELIHNWDGFXRQ-JSYMRTRDSA-N	383.405	-1.771	0	1	GAAF	in-vitro
CC(C)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238730681	GMQPFQAMVYEOOS-NOJQTOCASA-N	382.406	-2.686	0	1	GAAF	
Cn1c(N)nc(=O)c2c1N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CN2Cc1ccccc1	254169300	WWJNIOCQZOFJCZ-LSCFUAHRSA-N	389.412	-1.414	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)Cc2nn[nH]n2)[C@@H](O)[C@H]1O	1857643233	UJGFZIODSKDZRY-MSTPSEHLSA-N	376.337	-3.100	0	1	GAAF	
O=C(O)[C@@H]1C[C@H](OP(=O)(O)O)[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O1	2356343918	WTDSQKAXEGRZEA-XPGROREZSA-N	394.229	-2.073	0	1	GAAF	
NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1	28826327	UGNXAPCRFHTOCF-IYKVGLELSA-N	393.443	-2.580	0	1	GAAF	
C/C(=C/CNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12)CO	59207651	HTDHRCLVWUEXIS-SBQJELAYSA-N	381.389	-1.851	0	1	GAAF	in-vitro
O=C(O)CCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@@H](O)[C@H](O)CO)c1=O	100033660	PTYCEIBBGGLADD-NYNCVSEMSA-N	386.317	-4.135	0	1	GAAF	in-vivo
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](/C=C/CP(=O)(O)O)C(=O)O	238745852	DDLKXVROBQHLLI-MFJXDXPJSA-N	380.294	-3.003	0	1	GAAF	
O=C(O)C[C@]1(O)C(=O)Nc2c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	257568397	VNIXZLMYLWKZLU-PSHMCIKASA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
N=C(N)NC[C@H]1O[C@@H](n2cc(I)c(O)nc2=O)C[C@@H]1O	1857540527	PPYCPJHLJIJJSQ-RRKCRQDMSA-N	395.157	-1.315	0	1	GAAF	
O=C(Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)c1ccccc1	16957468	WZKJANWNNBJHRS-DVIHMLIVSA-N	387.352	-1.017	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](CO)CC[C@@H]12	43510315	MAHXAEHBKGBEBY-RJFLBQOQSA-N	390.385	-2.149	0	1	GAAF	
CC(C)Cc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	117150721	MUDYPJSRZIOMAF-XIDUGBJDSA-N	387.418	-1.136	0	1	GAAF	
CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N(C)C)nc43)[C@H](O)[C@@H]2O)n1	653780822	XACFFOLLZVHOCM-QRIDJOKKSA-N	376.381	-1.527	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1OC(=C[C@H](N)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	2356436734	YNKCTZQHSHSLNN-WZEWMOKDSA-N	379.377	-1.938	0	1	GAAF	
CC(C)CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356436766	ZIEQNJFDWXPCBV-DUJMSPGTSA-N	396.389	-3.160	0	1	GAAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O	13538317	ZJJBHGDNOZLBIL-SQOUGZDYSA-N	390.067	-2.231	0	1	GAAF	in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CN1CCCC1	169322274	QQUJSHBVJRSHAM-QJPTWQEYSA-N	391.317	-1.110	0	1	GAAF	
C/C=C(\C)CNC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	1857613138	DHAHKRZBHCUBKF-WVOVYOKDSA-N	390.481	-3.519	0	1	GAAF	
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	59114171	SVZFKLBRCYCIIY-CYDGBPFRSA-N	384.481	-1.026	0	1	GAAF	biogenic
O=C(Cn1cc(CO)nn1)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	64559241	ZONRIMZPSLRAAE-RFCPQYNYSA-N	388.333	-4.303	0	1	GAAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	2356309651	ZJJBHGDNOZLBIL-KLVWXMOXSA-N	390.067	-2.231	0	1	GAAF	
CC(=CCn1c(O)nc(=N)c2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO	2356455743	HCQVMYORTOOZOL-JJKIJVRYSA-N	397.388	-2.671	0	1	GAAF	
NCCCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	14684276	RVZPRALOJCQCTR-AXFHLTTASA-N	385.421	-2.286	0	1	GAAF	biogenic
CC(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2[C@@H]1C=CO[C@@H]2O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356646265	WEXQOMZVOZSANG-GLFUTAHNSA-N	390.385	-2.008	0	1	GAAF	
CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	5762965	QXIRQEYFDVIBTN-XQQFMLRXSA-N	376.417	-1.547	0	1	GAAF	
NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)F)s1	13835286	DKDNNTGJSLIDOQ-UHFFFAOYSA-N	383.355	-1.047	0	1	GAAF	
N[C@@H](C[C@@H](O)[C@H](N)C[C@H](N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C(=O)O	39062175	RETMXMAOYGZCRA-NSFLDRIISA-N	397.381	-5.291	0	1	GAAF	
COc1cc([C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CO)ccc1O	257621026	XIMYPIWCALSSQZ-USODCEHFSA-N	376.358	-2.388	0	1	GAAF	endogenous,in-man
NC(=O)CC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	15214482	YTQZSTSOCQKOIE-YIZRAAEISA-N	385.377	-3.150	0	1	GAAF	biogenic
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]2(O)CO	238753636	HPWWQPXTUDMRBI-KXCBPADESA-N	390.341	-3.347	0	1	GAAF	
COc1cc([C@@H]2O[C@H]3[C@H](O[C@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]3O)cc(OC)c1O	238783628	OPZHDDBSGCGGIM-BBQXNENASA-N	388.369	-1.334	0	1	GAAF	
CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	1857550819	DBHGPHSNNKSOMZ-WAUSKZQCSA-N	394.410	-1.053	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC=O	2356657452	GUBXYMKIJFOYOA-TYYBKXCLSA-N	390.234	-3.979	0	1	GAAF	
CC1(C)CCN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCC(=O)N2)[C@@H]1C(N)=O	5114517	ZEQAPQNFHVYDEL-SGMGOOAPSA-N	390.444	-1.172	0	1	GAAF	investigational
O=S1(=O)N[C@@H]2CC[C@@H]3NS(=O)(=O)N[C@@H]4CC[C@H](N1)N4S(=O)(=O)N23	1572807	XBPOYRLUVFMFID-SOSBWXJGSA-N	388.453	-3.398	0	1	GAAF	
NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)cc1	14958127	LRXFNZWLYRPLKR-AAVRWANBSA-N	386.386	-2.130	0	1	GAAF	
CCOC(Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)OCC	32050056	XLEZLAALCQQYHC-PMXXHBEXSA-N	399.404	-1.814	0	1	GAAF	
O=C(NO[C@@H]1CCNC1)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O	220912466	WUEJBXMTVDXOKQ-UTLUCORTSA-N	376.391	-1.211	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	64634201	KFEUJDWYNGMDBV-REYAXZTNSA-N	383.350	-5.253	0	1	GAAF	in-vitro
N=c1[nH]c2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc-2c(Cl)[nH]1	587217408	CFKNURFPQRYWJN-WHFBIAKZSA-N	385.768	-1.326	0	1	GAAF	
CC(C)=CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356421572	NYSQQJIJJJAWCE-VTUJQDFLSA-N	380.390	-2.768	0	1	GAAF	
N[C@H]1C[C@@H](N)CN(c2nc(N[C@H]3CCNC3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1	28604508	FHGDROKXDRVYET-VJTDZRGJSA-N	391.528	-2.625	0	1	GAAF	
O=COCC(=O)OCCO[P@@](=O)(O)OC1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O	98043970	YDHAXCHJTOHGPB-KRPUPQOPSA-N	390.234	-3.977	0	1	GAAF	in-man
CC(=O)N[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)CO	2356582022	SZTCNEFCDPPBEG-NIXBWSGASA-N	385.366	-5.617	0	1	GAAF	
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)CP(=O)(O)O	26575800	POLLNGVQEHSTDQ-QWRGUYRKSA-N	395.349	-1.428	0	1	GAAF	
COc1cc2oc(=O)ccc2c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1OC	86005380	DHNNEMKGTXETQO-ALTDFZKWSA-N	384.337	-1.011	0	1	GAAF	in-man
COCCN1C(=O)NC(=O)[C@@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)[C@H]1N	214905292	MDYHRPOMPBGFJC-RYUDHWBXSA-N	384.414	-1.101	0	1	GAAF	
CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	238749051	SFLYHLDZSLIEMY-BHELATFJSA-N	394.417	-2.378	0	1	GAAF	biogenic
CCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356403505	LOVPBJMHVBJKQS-MGFNYEORSA-N	396.433	-2.154	0	1	GAAF	
CC(=O)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@H](O)[C@@H]1O	2356691856	ZBTNSISQNMLJPX-REBRKWNGSA-N	387.462	-2.245	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)C[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	26295553	LVJBLHWPZCFBTN-FAFNCHIJSA-N	379.435	-1.736	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)NCc2ccccc2)O[C@H]1[C@H](O)[C@H](O)CO	95596064	GTOHCKCQPJHHGS-IHWGESPNSA-N	380.397	-1.835	0	1	GAAF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C(=O)CCO)cc1OC	2356437951	NKAZEGOLARXXDQ-ALYAQQCSSA-N	388.369	-1.552	0	1	GAAF	
CN[C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@@H]2CCCNC2=O)C[C@H](O)[C@H]1O)C(C)C	2356862775	UNGKXLUOOPZBCE-MRLBHPIUSA-N	382.461	-1.838	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	64633923	IXWNIYCPCRHGAE-UPAYNIPCSA-N	383.350	-5.253	0	1	GAAF	in-vitro
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	253635343	XGUZGCFMUOQULB-JUJDEFOFSA-N	380.354	-5.111	0	1	GAAF	
OCCc1ccc(OC(CO)CO)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356509750	ZFMRPCNOWYWWMN-BPKGMFCQSA-N	390.385	-2.868	0	1	GAAF	
CN1C=C(C(N)=O)[C@@H]2C[C@@H](O)[C@@](NC(=O)CS(N)(=O)=O)(C(=O)O)[C@H]2C1	14417425	VZRFZUPFQKSXPV-HEXRFXHZSA-N	376.391	-3.474	0	1	GAAF	
C[C@@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	82123271	VLCHQFXSBHIBRV-LWUDQNJLSA-N	376.358	-2.095	0	1	GAAF	
CO[C@@H]1O[C@@]2(C)CC(=O)[C@@H]3C[C@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13CO	101845941	FICAFDZLGACQCA-IWZHYLBKSA-N	390.385	-2.726	0	1	GAAF	
Cc1ccc(C(=O)N[C@@H]2C[C@](O)(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	2356311493	WAMZAAPPQRAFQQ-MHEBWSGJSA-N	379.413	-1.670	0	1	GAAF	
C[C@]1(O)[C@H](OS(=O)(=O)O)CN2C(=N)N[C@H](COC(=N)O)[C@@H]3NC(=N)N[C@@]321	2356674117	WCRVMRJRFVAGMW-UUIMLARUSA-N	393.382	-3.151	0	1	GAAF	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	2356709362	ZXOFAKATRUWOBW-KQXIARHKSA-N	398.464	-1.371	0	1	GAAF	
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@@H](O)C[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	26295544	LVJBLHWPZCFBTN-UFFGRJIKSA-N	379.435	-1.736	0	1	GAAF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169365254	YCZONSIVFKHKFG-VPDCEDSQSA-N	378.382	-4.041	0	1	GAAF	
O=C1NCCCC[C@@H]1NS(=O)(=O)[C@@H]1CC[C@@H]2NC[C@@H](C(=O)O)C(=O)[C@@H]2C1	618016675	IKBNHVYPWFEFHA-KVSVUVNWSA-N	387.458	-1.015	0	1	GAAF	
COC[C@@H]1O[C@H](COC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356347634	KKYVJLVDACPFAE-XWDHJLQJSA-N	384.378	-4.658	0	1	GAAF	
O=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCCN1CCCCC1	199373889	CKACRMKWWWPOFJ-WNVYPIRCSA-N	394.428	-1.686	0	3	GAAF	
C[C@@H](O)[C@H](Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O)C(=O)O	40414021	UHTZPSFYHAYYTL-RQJHMYQMSA-N	390.293	-1.194	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](n2cc(CCO)nn2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	40822574	ITKUWXVTTPFOMH-NRFQWKTPSA-N	386.361	-3.060	0	1	GAAF	
CC(C)[C@]12C[C@@]3(O)[C@@]4(C)[C@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2	100898285	KFWCNRCQYZWAFT-SSQAITIKSA-N	398.452	-1.015	0	1	GAAF	in-vitro
Cc1nc(O)nc(O)c1C=CC(=O)N[C@H](CO)C[S@](=O)C[S@](C)=O	2356440378	ZIMCIWWBWLSQCN-ILWJZNQRSA-N	377.444	-1.229	0	1	GAAF	
O=C1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)CO1	85917082	ZNBBYALXAQXHJE-NDRONUNTSA-N	398.364	-1.382	0	1	GAAF	in-man
CC[C@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)O	2356395530	RHDNWGCAJJHAGW-HCOFJQJZSA-N	382.406	-2.355	0	1	GAAF	
N=C1C[C@]23[C@@H](N1)[C@H](CC(O)(O)NS(=O)(=O)O)N(O)C(=N)N2N=CC3(O)O	2356385202	JCYAGWARYPYNNY-MYKRQKDWSA-N	395.354	-4.524	0	1	GAAF	
CO[C@H]1O[C@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]13CO	2356778837	FICAFDZLGACQCA-RNFFHCNLSA-N	390.385	-2.726	0	1	GAAF	
NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	14684278	RVZPRALOJCQCTR-DCAQKATOSA-N	385.421	-2.286	0	1	GAAF	biogenic
Cc1cn([C@H]2O[C@H](CO[P@](=O)(O)CC(=O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27203218	WXHMKNMMUDHMQN-CNABLZDZSA-N	380.246	-2.249	0	1	GAAF	
NC1=NC(=O)[C@H]2[C@@H](N=C(c3ccccc3)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	169324178	HMOTWWAZXCIZJQ-SFADQGBHSA-N	389.368	-3.104	0	1	GAAF	
O=P(O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	13538314	ZJJBHGDNOZLBIL-QTBDOELSSA-N	390.067	-2.231	0	1	GAAF	biogenic
O=S1(=O)N[C@@H]2CC[C@H]3NS(=O)(=O)N[C@H]4CC[C@H](N1)N4S(=O)(=O)N23	17124433	XBPOYRLUVFMFID-ODANAHCNSA-N	388.453	-3.398	0	1	GAAF	
CCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O	26508276	VMTUVKNXDKTJOR-UYLCUJDWSA-N	394.424	-1.421	0	1	GAAF	
CCCCNC(=O)/C=C/C(=O)NC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	38426737	IROGZFWQIVAUOJ-IOMGSYGLSA-N	398.391	-1.087	0	1	GAAF	
C[C@@H]1O[C@@H](O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	87527701	LGIBBNHSMMNNOH-WFSGIGAVSA-N	378.267	-3.978	0	1	GAAF	in-vitro
COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)c2cnccn2)[C@@H](O)[C@H](O)C1)C(C)C	2356305506	JRFPTLYREJGVTR-ZGKBOVNRSA-N	392.412	-1.059	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	73297408	PECXPDOXZCZHML-RMPHRYRLSA-N	393.443	-2.580	0	1	GAAF	
COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)ccc1O	238760481	XIMYPIWCALSSQZ-WNBCDBCBSA-N	376.358	-2.388	0	1	GAAF	
CC(=O)CCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	2356872221	YQMNCLHLUZGQDA-ZJUUUORDSA-N	377.419	-1.424	0	1	GAAF	
COCC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O	25429517	FUWZQDFHELZDFM-GHMZBOCLSA-N	376.435	-2.500	0	1	GAAF	biogenic
CO[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	169336685	ALAHMYFVNKGZDB-AEBMIEDASA-N	397.377	-4.599	0	1	GAAF	
COc1cc(C=CC(=O)O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356660743	SBIUNFOWTQDSHW-LMLQULGWSA-N	386.353	-1.020	0	1	GAAF	
O=C(O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@@]2(O)CO	35847445	HPWWQPXTUDMRBI-YAOLBMMISA-N	390.341	-3.347	0	1	GAAF	biogenic,in-vitro
CO[C@@H](C(=O)N[C@@H]1CC[C@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	1857633811	FVBBTOIQETYGOA-XSAPKNRCSA-N	388.461	-1.558	0	1	GAAF	
CC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	2356583829	IZBSPNKFNIQBCC-OSZOVTTPSA-N	390.385	-1.864	0	1	GAAF	
COc1cc2oc(=O)ccc2c(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356604467	VVZGWJFMILUWOO-IMQBETSWSA-N	384.337	-1.011	0	1	GAAF	
CC(C)CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	38321832	ZIEQNJFDWXPCBV-VEVZXMKKSA-N	396.389	-3.160	0	1	GAAF	biogenic,in-vitro
CNC(=O)[C@@H]1O[C@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@H]1NC(N)=O	253738157	POEKEDVCVBZGCK-HEIFUQTGSA-N	384.784	-1.437	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C[C@H](O)[C@@H]2C	36389500	AMBQHHVBBHTQBF-XBUVPONISA-N	390.385	-2.151	0	3	GAAF	
CNC(=O)[C@@H]1O[C@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H](O)[C@@H]1NC(N)=O	28383964	POEKEDVCVBZGCK-SHLDNMSPSA-N	384.784	-1.437	0	1	GAAF	
CCCCN1CN(CCCC)[C@H](N)[C@@H]2C1=NCN2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	169692218	AJKVQOHLXGPTET-WKEQQPHFSA-N	385.509	-1.074	0	1	GAAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@H](O)[C@@H]2O1)N1CCOCC1	2356294236	NWMVUOGNPJWYIH-GFISCPRKSA-N	399.444	-1.437	0	1	GAAF	
Nc1ccn([C@@H]2O[C@H](C(=O)N[C@H](CO)Cc3ccccc3)[C@@H](O)[C@H]2O)c(=O)n1	169302948	LMVKWTPRMXMZGY-FUAJKEFHSA-N	390.396	-1.836	0	3	GAAF	
C[C@H](CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	15261363	JQWABENXVMJJMW-HLTSFMKQSA-N	393.418	-1.682	0	1	GAAF	endogenous,in-man
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@H](C(=O)O)[C@@H](C)O)nn2)[C@H]1O	73198775	HQVOSEVSCDGUQL-FWNQUYODSA-N	377.350	-2.745	0	1	GAAF	
COc1ccc2c(c1)O[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2OC	257556000	UOASSFRPBORTCT-RNUZFXTQSA-N	387.341	-1.875	0	1	GAAF	endogenous,in-man
CO[C@H]1O[C@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O	2356609599	HJAFVSGVEKWYCB-RYYIALIBSA-N	385.366	-5.416	0	1	GAAF	
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](C(=O)O)[C@@H](C)O)nn2)[C@H]1O	73198777	HQVOSEVSCDGUQL-OKIKRHKLSA-N	377.350	-2.745	0	1	GAAF	
C[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	95564968	USCJCLVAWOZHII-SULBNGLXSA-N	381.422	-3.630	0	1	GAAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@@H]1O	169729067	YAYTVVTUAMFUSD-RUMNANIHSA-N	398.807	-1.001	0	1	GAAF	
NC(=O)c1cccc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12	587219384	KWZFYPSQGKHZPH-WPRPVWTQSA-N	377.357	-1.034	0	1	GAAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC2=O	587491987	XZIABMFDFJICKP-JNNCMOEMSA-N	386.397	-1.525	0	1	GAAF	
C[C@]1(O)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)[C@H](O)C(O)(O)[C@H]3O)[C@H]12	2356683517	XFXYMIFVKTXAAW-UOPVNNRASA-N	380.346	-4.144	0	1	GAAF	
CC(C)CCO[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356417680	IJPILWLAYQFNOD-VAFGAORESA-N	382.406	-2.688	0	1	GAAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C(=O)CCO)cc1OC	2356437952	NKAZEGOLARXXDQ-BPKGMFCQSA-N	388.369	-1.552	0	1	GAAF	
CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)CO)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	36349059	ASAIPEHAALVNMW-PVABCWFJSA-N	381.378	-4.590	0	1	GAAF	
Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@](=O)(O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	49125380	MQJUPMGWDSBUDR-BDXYJKHTSA-N	391.233	-1.799	0	1	GAAF	
CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	5762968	QXIRQEYFDVIBTN-AVGNSLFASA-N	376.417	-1.547	0	1	GAAF	
NCCCNCCCCN(CCCN)CCCC[C@]12B3B4B5B6B3B6[C@@H]1B5B1B4B12	197968548	DYWPPKQCLLKJCQ-HZPDHXFCSA-N	390.596	-2.223	0	1	GAAF	
COc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	238773111	JXQILKWOLRRNMR-RKQHYHRCSA-N	396.370	-1.290	0	1	GAAF	
CCS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)n1cnc2c(S)ncnc21	263601243	KXAKPQRPMXMMAK-WVKMQLBRSA-N	376.460	-1.197	0	1	GAAF	
CC(=O)OC[C@@H]1C[C@@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356657878	WULASHYSJRHJKR-LCAHFGBVSA-N	390.385	-2.151	0	1	GAAF	
NC(=O)NC[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)[C@H](O)C[C@@H](O)[C@H](N)CO)C(N)=O	14888036	FYIPKJHNWFVEIR-WQUFZWIYSA-N	396.401	-6.895	0	1	GAAF	biogenic
CCOC(=O)C1CCN([C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2O)CC1	36519551	KPIYJVNMUBHXLH-REBRKWNGSA-N	383.401	-1.569	0	1	GAAF	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	104870277	ZJJBHGDNOZLBIL-AIHAYLRMSA-N	390.067	-2.231	0	1	GAAF	in-vitro
CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O	39797305	KAFOIVJDVSZUMD-AXFHLTTASA-N	387.437	-2.055	0	1	GAAF	biogenic
CC[C@@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)O	2356395529	RHDNWGCAJJHAGW-AXVTYMCVSA-N	382.406	-2.355	0	1	GAAF	
CC[C@@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)O	2356395531	RHDNWGCAJJHAGW-MGXXUUJASA-N	382.406	-2.355	0	1	GAAF	
O=C(O)[C@H]1[C@H]2C(=O)N(CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]2[C@@H]3C(=O)N(CO)C(=O)[C@H]3[C@@H]12	17142510	WHNRUIRCQKHADD-ZCBQYOPASA-N	396.308	-3.250	0	1	GAAF	
COC(=O)CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C3CCN(C)CC3)C2)C1=O	2356291171	MXITZKXWGDCPEM-KBPBESRZSA-N	380.445	-1.888	0	1	GAAF	
C[C@H](CO)CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c12	2356343909	WSELIHNWDGFXRQ-DRYZXDNFSA-N	383.405	-1.771	0	1	GAAF	
O=P(O)(O)[C@H](O)[C@H]1O[C@@H](n2cnc3c(S)nc(O)nc32)[C@@H](O)[C@H]1O	95618669	GRTRLPZIJODDLV-QRDUTXOSSA-N	380.275	-2.064	0	1	GAAF	world
N[C@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O	2356345736	ZICZRZZPXBCXCE-CZULRBLNSA-N	388.310	-3.081	0	1	GAAF	
NC(=O)CCNC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](NC(=O)Nc2cccc(F)c2)C1	36354673	OBLKUIRKBRRJOG-DMVWFOPNSA-N	398.391	-1.446	0	1	GAAF	biogenic
Cc1cn([C@H]2C[C@@H](O)[C@H](CNC(=O)C[C@]3(C)C[C@H](O)CN3)O2)c(=O)[nH]c1=O	40506561	QQJZDXXMFYEMRX-XTASOONQSA-N	382.417	-1.887	0	1	GAAF	
O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2OS(=O)(=O)O)c2cc3c(c(O)c21)OCO3	40949764	QBTLCSMCJILREI-SVKBUJEASA-N	387.322	-1.460	0	1	GAAF	
O=c1[nH]c(CF)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	49020545	KJHUHXWIRNCNTO-BVWOMNROSA-N	380.225	-1.682	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	238773012	HMQPEDMEOBLSQB-JPHKEZGCSA-N	383.350	-5.253	0	1	GAAF	
C[C@@H]1OC(c2cc(Cl)ccc2O)=N[C@@H]1[C@H](O)[C@@H](O)C(=O)NC(CO)CO	2356818165	DQWZJXAZNNVHLN-VTCIIQITSA-N	388.804	-1.229	0	1	GAAF	
COC(=O)[C@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)CCN1C(=O)NC(C)C	25429102	UUHQHICGUWUTID-WDEREUQCSA-N	378.451	-1.272	0	1	GAAF	biogenic
NC(=O)CNC(=O)C1=C[C@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H](O)C1	33773604	GHCDUNZOXAKTST-HWWQOWPSSA-N	397.428	-1.450	0	1	GAAF	biogenic
COc1ccc([C@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	95913659	UBFSPQXFYOBOKD-RHHYXLRFSA-N	390.385	-2.085	0	1	GAAF	biogenic,in-vitro
CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@@]4(O)OC[C@]23[C@@H]14	102032881	WVSIBFDYALDOEO-GHLJBXRJSA-N	396.392	-1.383	0	1	GAAF	
Nc1ncnc2c1ncn2[C@H]1C[C@H](C[S@@](=O)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	169327089	DFDWPCCVUMHAQZ-LUSNWRBMSA-N	398.445	-1.758	0	1	GAAF	
CO[C@H]1O[C@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O	2356609598	HJAFVSGVEKWYCB-PQKUCKIKSA-N	385.366	-5.416	0	1	GAAF	
CN(CCO)c1nc(=O)c2c(n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)CCCC2	299814344	DNWNLOXKODBEMY-XSEXMBABSA-N	385.417	-2.477	0	1	GAAF	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)C[C@H](O)[C@@H]12	2356546837	SFKKPIKMISYKLY-XHHMKIAKSA-N	392.357	-3.267	0	1	GAAF	
NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H]1C(=O)O	6096504	CDANUSUTFSNLOG-MELADBBJSA-N	391.428	-1.264	0	1	GAAF	biogenic
Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]3[C@@H]2O)c(=O)[nH]1	36479596	XRKODJJSPSPDGM-SAFLGMAISA-N	390.205	-1.616	0	1	GAAF	biogenic
Nc1ncnc2c1nnn2[C@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	49089692	ZTAQMRJGWYNIJC-SOHHTZENSA-N	385.406	-2.042	0	1	GAAF	
O=C(O)[C@@H]1[C@@H]2C(=O)N(CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]2[C@@H]3C(=O)N(CO)C(=O)[C@@H]3[C@H]12	253710427	WHNRUIRCQKHADD-AUKQGGJJSA-N	396.308	-3.250	0	1	GAAF	
CO[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O)[C@@H]2O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC	2356478048	QFMCJDANIUEKGZ-ZRNKVALESA-N	380.390	-1.463	0	1	GAAF	
CC(C)=CCO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	14590706	IBDIFTBEAJHIPD-UGEFSROMSA-N	380.390	-2.766	0	1	GAAF	endogenous,in-man
O=C(Cn1ccc(=O)[nH]c1=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	40567378	ORBYSZFQHUCPKN-LBPRGKRZSA-N	390.352	-1.830	0	1	GAAF	
COCC(=O)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1	2356854847	GSWNTIHZWDSLDO-JFTQMJAMSA-N	381.453	-1.982	0	1	GAAF	
COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@H](O)[C@H](O)[C@H](O)C[C@@H]23)cc1	59722024	XTOUSQNIZWTQIR-RDWMDRTOSA-N	395.408	-1.193	0	3	GAAF	
NCC(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1	3871520	OIKKGRHOXPAPMW-UHFFFAOYSA-N	388.446	-1.828	0	1	GAAF	in-vitro
COCC(=O)N1CCN(C(=O)C2CCNCC2)C[C@@H]1C(=O)N[C@H](C)C(=O)OC	25429123	HMDQVYUGENOYJW-TZMCWYRMSA-N	398.460	-1.651	0	1	GAAF	biogenic
CN(C(=O)C[C@@H](N)CCCNC(=N)N)[C@@H]1CNC(Nc2ncccn2)=NC1=O	26579328	KBRMTJLYEPTHRE-WDEREUQCSA-N	390.452	-1.818	0	1	GAAF	
NC1=NC(=O)[C@@H]2[C@H](N=C(c3ccccc3)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1	169324180	HMOTWWAZXCIZJQ-RPGNWDPISA-N	389.368	-3.104	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C[S@](=O)CC[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527218	DFDWPCCVUMHAQZ-QHIWCPFHSA-N	398.445	-1.758	0	1	GAAF	
Cc1c(C(=O)OC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)nnn1Cc1ccccc1	40862457	CJQCWWVXVMOSSW-JJAZEVLHSA-N	379.369	-1.407	0	1	GAAF	
CC(=O)OC[C@H](CO[P@@](=O)(O)O[C@@H](CN)[C@H](O)[C@H](O)CO)OC(C)=O	169627025	YMLNIXQPYOQSCQ-WISYIIOYSA-N	389.294	-2.344	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)CO	257588236	VYRAJOITMBSQSE-BZDQPWPTSA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O	587608000	JOWFSGASMHVCLJ-DDEUOZKISA-N	390.344	-1.089	0	1	GAAF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O	38625406	MZELNWNOHCESPT-JJNLEZRASA-N	388.277	-2.678	0	1	GAAF	
OC[C@H]1O[C@H](n2cnc3c(NN4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O	49785540	SNTVGVURAAEEMQ-HMMKDHSLSA-N	386.796	-1.250	0	1	GAAF	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257475590	LOVPBJMHVBJKQS-BFCVXQSMSA-N	396.433	-2.154	0	1	GAAF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)O2	587388508	CGYHDWHGQANWFA-PKHQOPJISA-N	398.412	-1.189	0	1	GAAF	
Nc1ncnc2c1nnn2[C@@H]1C[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	27527223	SZXKXCKLGCJCHL-YUVUMCQZSA-N	383.434	-1.379	0	1	GAAF	
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	27877377	NWBGUYKICKZXLW-IVVNBWGQSA-N	381.378	-4.590	0	1	GAAF	
CC(=O)O[C@@H]1CO[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	40933025	QLRUWKFNMLTQJN-JHEVNIALSA-N	381.359	-1.962	0	1	GAAF	
CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]2NC(C)=O)O[C@@H](C)[C@@H](O)[C@H]1O	219969615	WMCDRIITJPDUNU-KKSMKHJDSA-N	392.405	-3.054	0	1	GAAF	in-vitro
CC(C)CC(=O)O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356436768	ZIEQNJFDWXPCBV-HOXZZRLRSA-N	396.389	-3.160	0	1	GAAF	
COc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	27433419	TWJSGLFKFKMPGI-PERBPWGJSA-N	378.234	-2.143	0	1	GAAF	
CC1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@](C)(O)C[C@H](O)[C@]12O	85510879	IPTRSKQQZMUJQM-ZINAGXAASA-N	378.374	-3.074	0	1	GAAF	biogenic,in-vitro
Cc1ccc(NC(=O)N[C@@H]2C[C@](O)(C(=O)NCCC(N)=O)C[C@@H](O)[C@H]2O)cc1	2356347144	COCJMXAJNGDANK-ACXGAUJLSA-N	394.428	-1.277	0	1	GAAF	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C1=CC[C@]2(C)O	2356455567	YQKOAAHIFHGMGK-RTGJHNQTSA-N	388.369	-2.087	0	1	GAAF	
C[C@@]1(O)c2cccc(O)c2C(=O)C[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356712796	OUJUSXTWROPUKU-QEJDUQGWSA-N	384.381	-1.381	0	1	GAAF	
CC[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12	27206403	FUTLJIBYCMQYQT-ZUZCIYMTSA-N	388.398	-1.031	0	1	GAAF	
NS(=O)(=O)c1ccc(NC(=S)N[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	28825905	CWIKZLKNLKXFBH-RMPHRYRLSA-N	393.443	-2.580	0	1	GAAF	
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	238751885	VLCHQFXSBHIBRV-ZVHSHPDASA-N	376.358	-2.095	0	1	GAAF	
CCCCCO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356423144	ORHSFZRDKVQIOW-NHIUFNKFSA-N	382.406	-2.542	0	1	GAAF	
O=COC[C@H](CO[P@](=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)OC=O	2356657449	GUBXYMKIJFOYOA-GCWFDODASA-N	390.234	-3.979	0	1	GAAF	
COC1=CC(=O)N(C)[C@H](O)[C@@]1(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(N)=O	2356858475	TUGUXROTUBROTM-XIHARWMOSA-N	378.334	-4.652	0	1	GAAF	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	33832060	IBFYXTRXDNAPMM-VOFAQAAVSA-N	388.369	-2.229	0	1	GAAF	biogenic,in-vitro
CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49124786	JDFJYCBTMDQRCH-NSDWCEMUSA-N	386.361	-3.292	0	1	GAAF	
O=C(O)C[C@@]1(O)C(=O)Nc2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc21	257568398	VNIXZLMYLWKZLU-VWYPUWGDSA-N	385.325	-2.520	0	1	GAAF	endogenous,in-man
CC[C@](O)(C(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](C)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)O	2356395532	RHDNWGCAJJHAGW-QXQQEXIFSA-N	382.406	-2.355	0	1	GAAF	
COc1cc([C@@H](CO)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	2356559507	IZULAEWLSQURAF-UKAXSVDBSA-N	390.385	-1.698	0	1	GAAF	
CCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N	32138233	SBMCVKLRAARGNH-DNRKLUKYSA-N	379.306	-1.103	0	1	GAAF	
CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O	64510387	JGPXOOWVPAZCMZ-MJVIPROJSA-N	385.465	-1.447	0	1	GAAF	
O=C(O)[C@H]1[C@H]2C(=O)N(CO)C(=O)[C@H]2[C@H](C(=O)O)[C@H]2[C@H]3C(=O)N(CO)C(=O)[C@H]3[C@H]12	169369924	WHNRUIRCQKHADD-UJPDMBFSSA-N	396.308	-3.250	0	1	GAAF	
C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@H](CO)N(C)C(=O)C4=C[C@@]3(O)[C@@H]2O)C(=O)C1(C)C	238766306	NEEWDQXYMAKGIR-KMSXASFBSA-N	380.397	-1.838	0	1	GAAF	
COc1cc(C[C@@H](O)CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356580243	QWTMISVEGNNCPH-IAGMWAGYSA-N	390.385	-2.222	0	1	GAAF	
C/C(=C\CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	14887404	VYRAJOITMBSQSE-ICDSANMVSA-N	381.389	-1.851	0	1	GAAF	endogenous,in-man
C[S@@](=O)C[C@H](C(=O)O)N1C(=O)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)[C@H]1S	33774367	UFLVUEXXBDLOEJ-QUNHDKFLSA-N	395.459	-2.017	0	1	GAAF	in-vivo
CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](N)[C@@H]2O)[C@@H](O)[C@H]1NC(C)=O	253749974	IGFUZMWSENIJDZ-NZZUYOCPSA-N	396.393	-4.633	0	1	GAAF	
CCC[C@H](O)[C@H](O)C=CC1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](O)[C@H]1O	2356629934	VQWGPODDCMJNCY-HKJNTEPFSA-N	388.457	-1.252	0	1	GAAF	
CC(=O)N1CCN(C(=O)[C@@H]2CSCN2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	71405295	HGBAZFVNSWOZHS-AVGNSLFASA-N	383.474	-1.897	0	1	GAAF	biogenic
CC(C)=CC(=O)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	13370621	MVLVZZLLWUAMRM-XIBMPPKXSA-N	394.373	-3.239	0	1	GAAF	in-man
COc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	27433422	TWJSGLFKFKMPGI-HUEBKHCJSA-N	378.234	-2.143	0	1	GAAF	
O=S(=O)(O)NCCCCN(CCCNS(=O)(=O)O)S(=O)(=O)O	27440628	GHAKEONYQAXPGV-UHFFFAOYSA-N	385.442	-1.954	0	1	GAAF	
O=C(N[C@H]1CCCN(CCO)CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	72112724	XRYHCBABXWZODP-TUAOUCFPSA-N	376.435	-1.369	0	1	GAAF	
C[C@H]1C[C@@H]2OC(=O)[C@@H]3[C@@H]2[C@@]1(O)CO[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356406798	HEMJJAMBCLSDOJ-CPYDCXTDSA-N	376.358	-2.912	0	1	GAAF	
CS(=O)(=O)NC[C@@H]1O[C@H](CC(=O)NCc2ccc(F)cc2)[C@@H](O)[C@@H]1O	2356837327	LJJGQQSQPZGCMI-AYRXBEOTSA-N	376.406	-1.130	0	1	GAAF