smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	257439483	HUIYHYRPRGTYKA-BFEYIYLCSA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
OC[C@@H]1O[C@H](SCC#CC#CCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	40973478	RPGPDYAUNDBVTJ-QPSIOQBCSA-N	466.530	-3.941	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	85860449	FPYKJQSRWXKDRY-GCJXWGQASA-N	473.431	-3.402	30	1	JAEF	in-man
COc1cccc2[nH]cc(C/C(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=[N+](/[O-])S(=O)(=O)O)c12	263636187	DGPVLVPISFVULN-VLUOUTDJSA-N	478.501	-1.036	30	1	JAEF	
C=C(CCO)C(=O)OCCC(=C)C(=O)O[C@H]1O[C@H](COC(=O)C(=C)CCO)[C@H](O)[C@@H](O)[C@@H]1O	2356417340	YPVGGTXGOCDLRH-CPDVXQFNSA-N	474.459	-1.753	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356494687	NJQNQSXHTVMRPO-JJSVNTAOSA-N	458.460	-1.849	30	1	JAEF	
COc1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	238765641	VEHNETVJRDZYOL-ALDRJEGQSA-N	455.463	-1.391	30	1	JAEF	
N#Cc1cc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c2cc1C#N	587227618	QMGDBFRZGVWTCP-UHFFFAOYSA-N	482.461	-3.654	30	1	JAEF	
N#C[C@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CO)c1ccccc1	2356625083	YZLOSXFCSIDECK-NACZFCLQSA-N	457.432	-3.108	30	1	JAEF	
O=C(OCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356783921	MOOJZGCWXISCRP-HJPYRHJCSA-N	453.447	-1.491	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@H]12	253632731	BDACCILZDYMPAW-IIZQDFDMSA-N	479.534	-1.503	30	1	JAEF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C/C(=N\O)[C@H](C(=O)O)C4)C3)[C@H](C)[C@H]12	27517820	MGSFROFNWVQYKJ-PVYCCCCXSA-N	482.515	-1.023	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccccc21	34943558	PKKMITFKYRCCOL-LZDTYJBJSA-N	478.501	-1.092	30	1	JAEF	in-man
N#C[C@H](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)c1ccc(O)cc1	100772166	FPYKJQSRWXKDRY-OXFFVNBCSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
C=C(C)[C@@]1(O)[C@H](O)[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]2(O)[C@H](C)[C@H]1OC(C)=O	1911581424	YFQLVSYAEOZZDE-NDAJKOBASA-N	454.472	-2.036	30	1	JAEF	
C[S@+](=O)(C[C@@H](N)C(=O)O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842921	ZVWBPPDHZXKSKC-OCUJSXMFSA-O	496.504	-3.665	30	1	JAEF	
CO/N=C(\C(=O)N[C@@H]1CN2N(C1=O)C(C(=O)O)=C(C(=O)OC)C2(C)C)c1csc(N)n1	28231860	DTIMSHADBFMTCA-FKCVRPANSA-N	452.449	-1.076	30	1	JAEF	
C=C1C[C@H](O)[C@@H]2[C@@H](COC)C(=O)O[C@H]2[C@H]2C(=C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12	2356608819	INSIZZAHTZXHAX-NTPIUHGNSA-N	456.488	-1.511	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	2356466266	YWQNATCXFBWYHU-VIJGVQRVSA-N	496.469	-2.763	30	1	JAEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	2356699679	DKDROENXDOYZAS-NKBOLECVSA-N	472.487	-3.010	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	95636223	LLLQOXKKJGDQQF-NTNUWOKTSA-N	454.513	-2.012	30	1	JAEF	in-vitro
CC(=O)/C=C/C=C(\C)C(=O)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	257660575	YFKTUCLAEHYWLL-ICUMKRFGSA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1CC=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356460428	UZXGNYNJHUUTOS-ZMJVFHEFSA-N	494.493	-1.076	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356721947	UBCIGIQUSJCYTQ-MCXUWWSCSA-N	464.508	-1.830	30	1	JAEF	
O=C(CO/N=C/c1ccc(O)c(O)c1O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	89470148	GKKZMVAMNDOPRJ-XKJOXLOZSA-N	452.376	-2.561	30	1	JAEF	
C[S@@](=O)CCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95636090	OOGAQHVYHLPICD-OLFWOTHJSA-N	465.568	-1.019	30	1	JAEF	in-vitro
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356523021	CXCRZTANOZWBHN-JCTQAUNMSA-N	464.508	-1.832	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@@H]([C@H](C)Nc2cc(NC(=O)[C@@H](O)CO)cc(NC(=O)[C@@H](O)CO)c2)C1=O	100910308	VFGPWDUXHHCUTO-IFHXJABSSA-N	495.441	-1.829	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	169700648	OWFJMIVZYSDULZ-YBIRIINDSA-N	460.439	-1.400	30	1	JAEF	
CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356687590	TWGAMDGMZDWSAD-QPLBCOSRSA-N	482.482	-1.242	30	1	JAEF	
O=C(CO/N=C/c1ccc(O)c(O)c1O)NC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	169693587	GKKZMVAMNDOPRJ-WWBPCFAFSA-N	452.376	-2.561	30	1	JAEF	
C=C1CO[C@@]2(CO[C@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C(C)=CC[C@H]12	2356415478	MCGBJAYWLFYYJH-UXHZMHRSSA-N	460.476	-2.441	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257559960	UXVKRHYINVOVAM-PLEWELHLSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
N=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@]3(C=O)C[C@H](O)[C@H](O)[C@H](O)O3)[C@@H](O)[C@@H]2O)c(O)n1	2356382177	OYQMUBXCKNYUMU-DJRZGCAJSA-N	483.323	-3.823	30	1	JAEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CC(=O)O	60578883	NYOABQUVLHFSAC-WDEREUQCSA-N	457.492	-3.728	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257467170	KSAPVDOWZWODPA-PSMYEWOPSA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
O=C1O[C@@H]2[C@H](CO[C@@H](O)[C@H]2O)OC(=O)c2cc(O)c(O)c3c2[C@H]2C1=CC(=O)[C@@](O)(O3)C2(O)O	257518538	PZXWKVSKMXMTJP-COMSSPHXSA-N	468.323	-3.387	30	1	JAEF	
COC(=O)C[C@@]1(O)[C@H]2C(Oc3c(O)cc(O)cc3O)=CC(=O)[C@@]1(O)CC(=O)[C@@]2(O)C(=O)OC	2356797357	NVERXAOGYZDKLX-MDNKFWRPSA-N	468.367	-1.833	30	1	JAEF	
CN(C(=O)C/N=C/N)[C@H]1[C@@H](/N=C2\N[C@H]3C(=O)NC[C@@H](O)[C@@H]3N2)O[C@@H](CO)[C@@H](O)[C@@H]1OC(N)=O	60184396	IQBDYZUETPIPGZ-HDGDCSRDSA-N	472.459	-5.881	30	1	JAEF	in-vitro
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1N[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@]2(CO)O[C@@H]12	2356703690	PIJOQNWUCHYGGV-QMATUMEMSA-N	499.466	-7.178	30	1	JAEF	
CC#Cc1cn([C@@H]2C[C@H](O)[C@H](O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	40487270	OQZBPTMLBPHVIH-NRPADANISA-N	492.163	-1.143	30	1	JAEF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C/C(=N\O)[C@@H](CN)C4)C3)[C@H](C)[C@H]12	27438986	ZRKFXXSTBFDZDN-XUJVPXPGSA-N	467.548	-1.149	30	1	JAEF	
CC(=O)ON[C@H]1[C@@H](O[C@H]2[C@H](O[C@H](C=O)CO)O[C@@H](C)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	255261347	QPLRVRFJKJQXLN-IDYUXCMDSA-N	455.413	-4.710	30	1	JAEF	
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	38143865	YGHHWSRCTPQFFC-BJRKNTQFSA-N	457.432	-3.108	30	1	JAEF	
O=C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1[C@H](O)[C@@H](O)CO	254114813	JYJNKJHPALROCD-PTZMDVLOSA-N	482.350	-1.435	30	1	JAEF	
CC(=CO[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)[C@@H]1CC[C@H](C)[C@@H]1C=O	2356456359	AODUJYFIWCUBMU-ROQRNLCFSA-N	492.518	-2.608	30	1	JAEF	
C=C(C)C(=O)O[C@H]1CC=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356460426	UZXGNYNJHUUTOS-ILJOVCKFSA-N	494.493	-1.076	30	1	JAEF	
C=C(C(=O)OC)[C@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC(=O)[C@H](C)[C@@H]2[C@@H]1O	2356535635	FTOITBUDZWGLAG-ZTQYQVCUSA-N	458.504	-1.097	30	1	JAEF	
CN1C[C@@H](O)[C@H]2N/C(=N/[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3N(C)C(=O)CNC=N)N[C@@H]2C1=O	60183580	VMULEITVZASJMA-BBLFBTFMSA-N	486.486	-5.329	30	1	JAEF	in-vitro
CC1(C)[C@@H]2C[C@@H]1C(CO[C@H]1O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)=CC2=O	2356490408	HCMHWMWYTYWIRS-YKGDUFSQSA-N	460.476	-2.561	30	1	JAEF	
CC(=O)N(O)CCCn1c(=O)n(CCCN(O)C(C)=O)c(=O)n(CCCN(O)C(C)=O)c1=O	26976267	SZJXGKVAVVHOCL-UHFFFAOYSA-N	474.471	-1.945	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)NCCCC[C@H](N)C=O)[C@@H](O)[C@H]1O	58655693	JVYVZNSNEJRNON-UOYPZJKHSA-N	459.400	-1.569	30	1	JAEF	in-vitro
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N(C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)O	13604521	ZJICBEBOTKAAAQ-ABHRYQDASA-N	461.516	-2.215	30	1	JAEF	
NC(=O)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	16051649	MOAVDHSPHZUJSX-UFIIOMENSA-N	460.429	-3.552	30	1	JAEF	in-vitro
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@@](O)([C@H]2O[C@H](O)[C@@H](O)[C@H](CO)[C@H]2O)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	238809314	POICTYYVCWBWIZ-YQUUDZIBSA-N	612.537	-4.198	30	1	JAEF	
CSCC[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356315521	IFHNACFLSJEHGS-WHJKNHOASA-N	451.541	-1.875	30	1	JAEF	
CC=CC#CC#C[C@H](O)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	2356583704	DUYBDGOVGTYZNZ-NPSMOEOMSA-N	458.460	-3.398	30	1	JAEF	
CC(=O)C=CC=C(C)C(=O)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	2356683535	YFKTUCLAEHYWLL-OZNQPFMXSA-N	478.447	-3.755	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356696656	JSQKCXPOJUGOCX-ADJSTJRLSA-N	474.459	-2.876	30	1	JAEF	
COc1ccc(C(=O)O[C@@H]2[C@@H]3CCO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)cc1	2356718550	YUTLCIVKBHQIQM-GRWVNUAESA-N	498.481	-1.841	30	1	JAEF	
N#C[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	85909275	YGHHWSRCTPQFFC-QUWDAFPOSA-N	457.432	-3.108	30	1	JAEF	in-man
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356696658	JSQKCXPOJUGOCX-FRJUUNBCSA-N	474.459	-2.876	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](N/C(Cc2ccccc2)=N\S(C)(=O)=O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	71318047	RFNMVPABEGNOIF-RMIBSVFLSA-N	485.515	-1.869	30	1	JAEF	
C/C(=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)[C@H]1CC[C@H](C)[C@H]1C=O	95912364	AODUJYFIWCUBMU-MATSHABYSA-N	492.518	-2.608	30	1	JAEF	biogenic,in-vitro
C[S@@](=O)CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097553	HUCGRJSHMZWRQQ-KQVUOYIISA-N	451.541	-1.409	30	1	JAEF	in-vitro
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C	13825436	ADFMQQPPBWQBPO-HUBLWGQQSA-N	486.530	-3.754	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	94437832	LLLQOXKKJGDQQF-DNMFVHOYSA-N	454.513	-2.012	30	1	JAEF	in-vitro,metabolite
OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(F)(F)F)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653699244	LUEQIFTVGKBOMQ-VAPAVYSHSA-N	473.486	-1.620	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@]2(CO)O[C@@H]12	2356703688	PIJOQNWUCHYGGV-PLZMFDOQSA-N	499.466	-7.178	30	1	JAEF	
CS(=O)(=O)CC[C@@H](O)CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	70454794	BEQHDLMXXRGNLT-UOVBPOFKSA-N	483.539	-2.772	30	1	JAEF	biogenic,in-vitro
NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)O[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016437	LGMXCBAZOVILOW-ZLFPSNALSA-N	460.429	-3.204	30	1	JAEF	
N#C[C@H](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)c1ccc(O)cc1	100772172	FPYKJQSRWXKDRY-DEAWGCTGSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
COc1ccc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1OC	2356784937	QSRPUECPQQYEBY-DGVSKKNDSA-N	469.490	-1.088	30	1	JAEF	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@H](C)O)[C@@H](C)O)C(=O)[C@]1(CO)CO1	238739279	SCVCWUHUBWSKHS-KYNHPSODSA-N	488.538	-3.300	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356542778	FDAQJXACAULHIV-HHQZBWEASA-N	472.487	-1.546	30	1	JAEF	
CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1	26965116	UUWPHGBDBXVHOT-ZEPKQQIQSA-N	476.468	-1.686	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2ccccc21	257512889	PKKMITFKYRCCOL-DIKUPBBWSA-N	478.501	-1.092	30	1	JAEF	endogenous,in-man
COc1ccc(C(=O)O[C@H]2[C@@H]3CCO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)cc1	2356718551	YUTLCIVKBHQIQM-PWYGDSHWSA-N	498.481	-1.841	30	1	JAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(N)=O	13825426	MTCLSNRSZVTJMH-SRVKXCTJSA-N	488.502	-5.027	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C)[C@]12CO2	38143571	HUIYHYRPRGTYKA-LQGQQUFNSA-N	486.514	-1.622	30	1	JAEF	
Nc1nc(N/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	95584712	MZENWSWZCKXLCV-LKGYGSHOSA-N	459.416	-5.145	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	238766873	CQJGQAIBCUHQAS-GCOYAWIXSA-N	474.459	-2.229	30	1	JAEF	
C[C@@H]1O[C@H](O[C@H]([C@H](O)C=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O	2356306749	RHQPGSODOCTEJH-HTRKTTEZSA-N	472.443	-2.557	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27560583	UXBBHVLOFHSZJG-ZROIDTBISA-N	457.527	-1.535	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	257418417	FPYKJQSRWXKDRY-JBVVISRTSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
C=C[C@@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O1	238750395	UBCIGIQUSJCYTQ-KXLDSFPWSA-N	464.508	-1.830	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356451294	AINNVCLTLJOODL-QBTCGTJASA-N	464.508	-1.830	30	1	JAEF	
NC(N)=NCc1cc2c(c(O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1C2=O	85593171	KBACFXDSCIUJRW-UZWRAHINSA-N	473.438	-1.880	30	1	JAEF	biogenic,in-vitro
C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1	85599294	FSCNUJMKSQHQSY-NRHTUOJOSA-N	458.460	-1.934	30	1	JAEF	in-man
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[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	95565421	JWDIRVYTRSNVGR-SVTOHCLSSA-N	475.469	-4.615	30	1	JAEF	
Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C[C@H]2C(=O)NO)cc1	169326456	CMNVCCPARAEXEB-QRTARXTBSA-N	455.537	-1.152	30	1	JAEF	
CN(/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	95585742	MTRJNDCBTMBPQS-CBLHINKZSA-N	473.443	-5.122	30	1	JAEF	
COc1ccc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1OC	2356784939	QSRPUECPQQYEBY-ZIRHEVKLSA-N	469.490	-1.088	30	1	JAEF	
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@H]1O	87527801	CWASFJCNAMXZRA-IIDFCNCISA-N	476.409	-4.268	30	1	JAEF	in-vitro
COc1cc(CC#N)ccc1O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356517308	FLQFEHUBZHWSIB-JJSVNTAOSA-N	471.459	-2.208	30	1	JAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	100826871	YGHHWSRCTPQFFC-XMRRGSNSSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
COc1cc(CC#N)ccc1O[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	238778382	AQZGCBZHOHPZPO-LWZURRPWSA-N	487.458	-3.236	30	1	JAEF	
C[S@@+](CC[C@H](NC(=O)CCN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	72106239	RJZNUPICQWHSDJ-CDHSRCTDSA-O	470.532	-2.416	30	1	JAEF	
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N=C(N)N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1	169350970	OWMQCKYHAPXHMI-YEHYAYANSA-N	477.563	-5.678	30	1	JAEF	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)c1ccc(O)cc1	255220181	ISXAZEDCLUFTLP-RPBWYTPFSA-N	473.431	-3.402	30	1	JAEF	
CCCCCCN[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1	299846599	VMFXMTJCTSYHCF-XALKVFGZSA-N	458.516	-3.156	30	1	JAEF	
C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1C=CC1=CN(CCO)CC=C1	2356822345	FULIFTFCLCAIRY-YOSRHYHOSA-N	495.525	-1.061	30	1	JAEF	
N#Cc1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2ncnc(N[C@H](CC(=O)O)C(=O)O)c12	95635581	MQSLUNXYBIVDLF-UTKRSMMKSA-N	487.318	-1.629	30	1	JAEF	in-vitro
O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)/C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)C=C1	238776294	ZFGSMBPBMKZCPY-ONUUBKFXSA-N	492.433	-1.179	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)c12	14455595	YWQNATCXFBWYHU-NTBXJZFUSA-N	496.469	-2.763	30	1	JAEF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C#N)cc(Br)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587236041	WLUIBYIPZRTENS-BDSWSSESSA-N	485.291	-1.289	30	1	JAEF	
O=C(C=Cc1ccccc1)OC[C@@]12O[C@@H]1[C@H](O)[C@@H]1CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695954	CPHCYIDKOAOKCL-KWWWNCPHSA-N	494.493	-1.450	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	255284313	YFKTUCLAEHYWLL-NTCUJWTLSA-N	478.447	-3.755	30	1	JAEF	
O=C(OCCCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O)c1ccccc1	2356475682	METJHQSSTBDXSX-QNOGJNQQSA-N	481.501	-1.132	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356635497	ZTGXAUYTWLORRH-PSDCXMRUSA-N	474.459	-2.227	30	1	JAEF	
CN(C)[C@@H]1[C@@H](O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(C)[C@H]3[C@H](O)[C@@H]12	100043262	SABJDQHFHRFRMT-UYLTWAKWSA-N	460.483	-1.009	30	1	JAEF	
C=C(C)[C@@H]1CC=C(C(=O)O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356416175	KQXMDESMTLNXQS-CFRUFMHASA-N	460.476	-1.905	30	1	JAEF	
C[S@](=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356726200	IKQHPOZBQMEURD-TVCFPRSBSA-N	481.567	-2.048	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)/N=C(\O)[C@@H]2CCCN2)[C@@H](O)[C@H]1O	40429046	VZVAPYDETJUEBJ-YQPPGCHHSA-N	457.469	-1.960	30	1	JAEF	
NC[C@@H]1CC[C@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N=C(N)N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1	169350976	OWMQCKYHAPXHMI-PLHVMCQGSA-N	477.563	-5.678	30	1	JAEF	
CC/N=C(\S)S[C@H]1O[C@H](CO)[C@@H](OC[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	169340815	SUROQTLZYWIKEL-GCZVQTTLSA-N	459.539	-3.308	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356451293	AINNVCLTLJOODL-OCKWLLRUSA-N	464.508	-1.830	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O	257516627	PUMXWMGECQIOGB-YSMVCPTGSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
NC(N)=NCCC[C@H](N)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2	299804901	OZFQQBFROBHSGE-ZFSZKFIGSA-N	499.525	-3.732	30	1	JAEF	
O=C[C@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@H](O)COC(=O)c1cc(O)c(O)c(O)c1	33902607	STINYPFJROKCKD-ZTQAJYAQSA-N	484.366	-1.414	30	1	JAEF	biogenic
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	95914560	PCNDZKRTANOUCK-KGMNEAJASA-N	458.460	-1.933	30	1	JAEF	biogenic,in-vitro
CC(C)C[C@H](S)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	1857600559	ONQFGSNYXHLWKG-DRWORNMOSA-N	476.537	-1.250	30	1	JAEF	
N[C@H]1C[C@@H](N)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2N)[C@@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](NCC=O)[C@@H]1O	2356408283	ZWVPTGABBJCAJU-VKMGQAFDSA-N	496.514	-6.823	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356690400	VPVSUGIBHPCFFL-WJLVGUEMSA-N	474.459	-2.616	30	1	JAEF	
C=C[C@@H]1[C@H](C=CC2=CC=CN(CC(=O)O)C2)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356875336	ZOYBTZPTDSSBPT-AKKZLKEZSA-N	495.481	-1.057	30	1	JAEF	
CC(C)(C)[C@@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	58661011	ZUUYOZYPJCVYHV-YEFHITBRSA-N	459.485	-1.381	30	1	JAEF	in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@H](C(=O)O)[C@@H]1C(=O)O	27617132	HUWSZNZAROKDRZ-PDWLFKFUSA-N	483.565	-1.193	30	1	JAEF	
CS(=O)(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356493006	ILRMEXURGOFHMQ-NGBXAZJTSA-N	481.567	-1.353	30	1	JAEF	
CC(=O)N[C@H](CSC[C@@H]1[C@H](OC(=O)C=NN)C[C@H]([C@@H](NC(=O)CN)C(=O)O)N1O)C(=O)O	2356790481	FPXJXUBJNVLMOH-GOBQNSBTSA-N	478.484	-3.475	30	1	JAEF	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@@]1(CO)CO1	13913600	SCVCWUHUBWSKHS-PXRPLXTQSA-N	488.538	-3.300	30	1	JAEF	in-vitro
N#CCc1c[nH]c2cccc(O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)c12	14455593	YWQNATCXFBWYHU-UYURLUCASA-N	496.469	-2.763	30	1	JAEF	endogenous,in-man
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@H](O)[C@@H]1O	49019646	MVNGNTPHTCJUFE-KHMNTURCSA-N	481.447	-1.418	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238785647	CIUGSLVDBAZXLJ-NEIRKIJQSA-N	497.413	-4.629	30	1	JAEF	
CSCCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356725507	HIJXEWKOXQGKSZ-NYUZBCECSA-N	465.568	-1.063	30	1	JAEF	
CC#Cc1cn([C@H]2C[C@@H](O)[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	169346219	OQZBPTMLBPHVIH-NQMVMOMDSA-N	492.163	-1.143	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O	27561373	YBXYPMVTWBRFAI-UVOCVTCTSA-N	493.582	-2.122	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(OC)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	238737040	LDBBMLXDYNZJSP-KGMNEAJASA-N	458.460	-1.321	30	1	JAEF	
CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@@]23[C@]1(O)[C@]1(CO1)[C@H]4O	255262938	RPIKVNWZECZTBA-JHXSIXBWSA-N	466.439	-2.044	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1N[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@]2(CO)O[C@@H]12	2356703687	PIJOQNWUCHYGGV-AOBGOXSUSA-N	499.466	-7.178	30	1	JAEF	
CSCC[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356315520	IFHNACFLSJEHGS-SBBXIOSQSA-N	451.541	-1.875	30	1	JAEF	
CS(=O)(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356493012	ILRMEXURGOFHMQ-YTLQFRNZSA-N	481.567	-1.353	30	1	JAEF	
CC[C@H](C)[C@@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	13803001	UXBBHVLOFHSZJG-JCRMPLGGSA-N	457.527	-1.535	30	1	JAEF	
CS(=O)(=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356527274	BEQHDLMXXRGNLT-OCWNRFHNSA-N	483.539	-2.772	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]1O	2356545723	XXKIOEWKOLIUDE-DNMNXPFGSA-N	482.350	-1.435	30	1	JAEF	
CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356687588	TWGAMDGMZDWSAD-DSMJWSITSA-N	482.482	-1.242	30	1	JAEF	
COc1ccc(C(=O)OC[C@]2(O)[C@H]3O[C@H]3[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)cc1	255286775	ZDQYDJKTKMJWEL-QVKWQPFHSA-N	496.465	-1.717	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([C@H](O)[C@H]12)[C@@](C)(O)c1cccc(O)c1C3=O	2356343643	ROBBXUWFDJWPEM-YJNODQPASA-N	458.423	-1.806	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1OC[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	2356565407	WBFVQBBRVFLSFY-QCUBTXLZSA-N	492.518	-3.017	30	1	JAEF	
CC(C(=O)NCCNC(=O)CCC(=O)N(C)O)C(=O)NCCNC(=O)CCC(=O)N(C)O	5579329	MVAQFOOXCOWIJN-UHFFFAOYSA-N	460.488	-2.657	30	1	JAEF	
N#C[C@@H](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)c1ccccc1	70451079	XUCIJNAGGSZNQT-GSALNRPVSA-N	457.432	-3.108	30	1	JAEF	biogenic,in-vitro
CCOC(=O)[C@H](CO)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@H]3[C@]1(OC)[C@@H]2COC(N)=O	253633652	KGERLXVQYLLDPY-GQBJEKBJSA-N	450.448	-1.256	30	1	JAEF	
O=C(O)[C@@H]1C[C@@]23C[C@@](O)(O1)C(=O)C=C2c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1O3	2356474263	KVCDMLSZBATQNF-DBFRSWHBSA-N	466.395	-2.043	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	14589792	VLKZOKSLKIEMBT-KHQYQHGGSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
C[C@H]1O[C@@H](O[C@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	2356322034	OZIOWHWTZWIMCZ-AVUPHELMSA-N	488.439	-6.703	30	1	JAEF	
O=C(OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	2356646714	MWMWUAQALQTNGV-RMILRUJCSA-N	482.438	-2.020	30	1	JAEF	
CN1C[C@@H](O)[C@@H]2NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3N(C)C(=O)C/N=C/N)=N[C@@H]2C1=O	83922456	VMULEITVZASJMA-DXKQQBHCSA-N	486.486	-5.539	30	1	JAEF	in-vitro
C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	238784251	FSCNUJMKSQHQSY-LPQMRIRFSA-N	458.460	-1.934	30	1	JAEF	
N=C(N)NCC(=O)N(O)[C@H](CCC(N)=O)C(=O)NC[C@@H]1O[C@H](c2cnc(O)nc2O)[C@H](O)[C@@H]1O	2356411722	XDEYHXABZOKKDZ-AZTMKJJESA-N	486.442	-4.499	30	1	JAEF	
C[C@@]12O[C@H]1[C@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356664449	UVVWSZVDMSPHKK-NBFDQOOWSA-N	482.438	-1.878	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356411160	XYRLILRULOZPBI-GIGHMZKYSA-N	472.443	-2.213	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356422436	CQJGQAIBCUHQAS-FLHMNIGISA-N	474.459	-2.229	30	1	JAEF	
NC(=O)CC[C@H](N)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)CCC(N)=O	96903686	AIZAMZQZZJQOFI-NAYUARGSSA-N	464.566	-1.609	30	1	JAEF	
CC[C@H](C#CC#CC=CCO)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	2356637088	GSJDAQQWMTXNPK-HXRBIADQSA-N	458.460	-3.398	30	1	JAEF	
COn1cc(CC(=NS(=O)(=O)O)SC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21	2356411426	OYYJOBIUXKENQW-RDDKANTKSA-N	462.502	-1.023	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	2356572185	RJPLGQRRNXUSQI-WYWCTQQKSA-N	473.431	-3.754	30	1	JAEF	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@H](OCC=O)[C@H](NC(C)=O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	2356831964	HYNRGMFOPBCTJM-JAJOPIMDSA-N	466.440	-4.886	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	14517427	PKKMITFKYRCCOL-LWZQHITJSA-N	478.501	-1.092	30	1	JAEF	endogenous,in-man
N#C[C@H](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)c1ccccc1	1857624081	XUCIJNAGGSZNQT-MFFCGYOSSA-N	457.432	-3.108	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	2356426103	PUMXWMGECQIOGB-BKTMYDOUSA-N	458.460	-3.014	30	1	JAEF	
CC1=CC(=O)[C@@]2(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356534141	WDMQLCVSWBENIY-VZBVTAQCSA-N	490.458	-3.599	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	38321694	MVGRLUFDUYUKBV-DSXUAXRVSA-N	460.476	-1.602	30	1	JAEF	
Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	95581986	RLCQGQPGSYBEDP-JQPUYDDXSA-N	459.416	-5.146	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@H]([C@H](C)Nc2cc(NC(=O)[C@@H](O)CO)cc(NC(=O)[C@@H](O)CO)c2)C1=O	27323319	VFGPWDUXHHCUTO-FOLSVITISA-N	495.441	-1.829	30	1	JAEF	
Cc1ccccc1OC[C@H](O)COC(=O)CCC(=O)/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	28650811	HBZWTNGPHZDXQT-LQGGREFESA-N	470.471	-1.043	30	1	JAEF	
CO[C@@H]1[C@@H](CO)O[C@@H](OCC/C(C)=C/C(=O)N(O)CCC[C@@H](C(=O)O)N(C)C)[C@@H](O)[C@H]1O	1911586650	CMJMDHYIKZGKPX-ZYTMQHFNSA-N	464.512	-1.194	30	1	JAEF	
C=C[C@@]1(C)CC[C@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100775029	AINNVCLTLJOODL-KJSXBIHESA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
O=C(OCCCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O)c1ccccc1	2356475681	METJHQSSTBDXSX-FZBSHPCOSA-N	481.501	-1.132	30	1	JAEF	
C[S@@](=O)CCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30160086	HUCGRJSHMZWRQQ-QYLZDJGVSA-N	451.541	-1.409	30	1	JAEF	in-vitro
OC[C@@H]1O[C@](CO)(OC[C@@H]2O[C@](CO)(OC[C@@H]3O[C@]4(CO4)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2356621649	LJBYJGZXIHCCPX-NFCHYTALSA-N	486.423	-6.523	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	103886081	JNPXCTROEJQHKD-IMCNMANOSA-N	490.458	-3.127	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1	257665022	YGHHWSRCTPQFFC-ZKVFMEBVSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356588845	JNPXCTROEJQHKD-LQGRKJFFSA-N	490.458	-3.127	30	1	JAEF	
COc1ccc(C(=O)OC[C@]2(O)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC=C[C@H]3[C@H]3O[C@H]32)cc1	2356723127	ZDQYDJKTKMJWEL-GRWVNUAESA-N	496.465	-1.717	30	1	JAEF	
O=C(OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	2356646713	MWMWUAQALQTNGV-JWBNJFPESA-N	482.438	-2.020	30	1	JAEF	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)C=O)[C@@H]2O)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	238809440	TVVLIFCVJJSLBL-VTIROGCSSA-N	853.774	-10.911	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@@H]1O[C@@H]1C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN=[N+]=[N-]	1857544315	FHNUJMVKWDDZEH-ZDEQEGDKSA-N	468.519	-2.055	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H](C#N)c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356629010	OJPOTPLCXUWMGI-LHFLKQICSA-N	457.432	-2.375	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593616	ILRMEXURGOFHMQ-BMHFXIHUSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
CC(C)C[C@H](NC(=O)[C@H]1O[C@H]1C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN=[N+]=[N-]	1857544313	FHNUJMVKWDDZEH-RVMXOQNASA-N	468.519	-2.055	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CCc2ccccc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205919009	ZEHKCJCDFINJDD-RMIBSVFLSA-N	464.475	-1.995	30	1	JAEF	
CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	100053009	WSRKPJOHKUHAFB-XBQUFQAVSA-N	468.496	-2.484	30	1	JAEF	
COc1ccc([C@@H]2CO[C@@]3(O)CC(=O)C=C[C@@]3(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)c(O)c1	238784050	XCLZLXHEWADJTE-LFMCDQCVSA-N	484.454	-2.352	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@H]3[C@](O)(CO)[C@H]12	2356491104	CHSDMOZSQFIUGK-WEMBBOLVSA-N	476.475	-2.631	30	1	JAEF	
CC[C@H](C#CC#CC=CCO)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	2356637087	GSJDAQQWMTXNPK-GZQMMHBKSA-N	458.460	-3.398	30	1	JAEF	
COn1cc(C/C(=N/S(=O)(=O)O)SC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	238741020	OYYJOBIUXKENQW-PXPSBLIYSA-N	462.502	-1.023	30	1	JAEF	
COc1ccc(C(=O)O[C@@H]2[C@@H]3C=CO[C@H](O[C@@H]4O[C@H](O)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)cc1	2356546620	OIZNQQKKXWWKMU-UJXLLSRESA-N	482.438	-1.760	30	1	JAEF	
CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCN=C(N)N	13780065	NKRHWEVWYHKLLC-LRDDRELGSA-N	458.516	-1.537	30	1	JAEF	
COCCN(CC(=O)O)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)OCCO2	28755474	JSYDATVLSRQWAZ-CQSZACIVSA-N	487.535	-1.282	30	1	JAEF	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@H](OCC=O)[C@H](NC(C)=O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356831963	HYNRGMFOPBCTJM-ASCYRAODSA-N	466.440	-4.886	30	1	JAEF	
CS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCC#CCO)cc2)C(=O)NO)CC1	116376426	VGFQYXCZLQMABL-KRWDZBQOSA-N	454.505	-1.758	30	1	JAEF	
CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@H]12	473235208	ROKKMSXEDPGSOY-UOSAEHAVSA-N	479.534	-1.930	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(OC)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356440682	LDBBMLXDYNZJSP-DXNRTYHRSA-N	458.460	-1.321	30	1	JAEF	
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)[C@@H](O)CCN[C@H](O)CCN	2356786439	ARKABZMFVMPBBT-PKOBYXMFSA-N	492.618	-1.375	30	1	JAEF	
C=CCCCO[C@H]1O[C@H](CO[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@@H](O)[C@@H]1O	72111200	MGOANGNNGCXOHD-IGWIEZMDSA-N	482.479	-3.665	30	1	JAEF	
CC1=CC(=O)[C@]2(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	255275045	WDMQLCVSWBENIY-LMCIDJTGSA-N	490.458	-3.599	30	1	JAEF	
N#C[C@@H](C[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)c1ccccc1	2356755951	GKCXGCQQCXLEAU-FHOBLFDJSA-N	455.460	-2.650	30	1	JAEF	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=C[S@](=O)C(=N)N1	2356776356	GFGIATNWKVXGOW-IICTXXQMSA-N	471.473	-1.581	30	1	JAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	36178838	JPBLSVNUKDDJAB-LAEQKUGHSA-N	478.551	-6.577	30	1	JAEF	
COc1ccc(C(=O)O[C@@H]2[C@@H]3C=CO[C@H](O[C@@H]4O[C@H](O)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@H]23)cc1	2356546619	OIZNQQKKXWWKMU-OFBZEFISSA-N	482.438	-1.760	30	1	JAEF	
N=C(NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NO)N[N+](=O)[O-]	45389388	JVHRFYWPHZOPRF-JYJNAYRXSA-N	478.510	-1.458	30	1	JAEF	
O=C(CO/N=C/c1ccc(O)c(O)c1O)NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	89470141	GKKZMVAMNDOPRJ-CLTCJIAYSA-N	452.376	-2.561	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	257665020	YGHHWSRCTPQFFC-HUGQDQCYSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356527254	ALVMZPOEMHZVLK-USFHTDKPSA-N	464.508	-2.236	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O	2356824020	GRFAWUZMBBQEMX-VIYSNLJTSA-N	472.443	-2.921	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100775031	AINNVCLTLJOODL-WUEYNECASA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
CNCC(=O)N(C)[C@@H]1[C@@H](/N=C2\N[C@H]3C(=O)NC[C@@H](O)[C@@H]3N2)O[C@@H](CO)[C@@H](OC(N)=O)[C@H]1O	60079081	UVPMSKRAZBXYRJ-JMVIZONHSA-N	459.460	-5.649	30	1	JAEF	in-vitro
O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccc(O)cc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85860542	KSAPVDOWZWODPA-KHSOAWLKSA-N	455.463	-1.518	30	1	JAEF	in-man
C=C[C@]1(C)CC[C@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100775026	AINNVCLTLJOODL-RQCJLHJASA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
O=C(OC[C@@]12O[C@@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccc(O)c(O)c1	2356556478	BVBJSLWZAPVJKX-ZZMOTENGSA-N	498.437	-2.314	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	257516626	PUMXWMGECQIOGB-WGYILXCVSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	136707493	FSCNUJMKSQHQSY-OSLYEKKFSA-N	458.460	-1.934	30	1	JAEF	
O=C1C=CC(O)(CCO[C@@H]2O[C@H](COC(=O)CC3(O)C=CC(=O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1	137786498	ZBSADHGRIGWYSZ-XIKSMUEASA-N	466.439	-2.014	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2cccnc2F)[C@@H](O)[C@H]1O	28865821	YHZNZGNWBXMYLE-YZVYYRORSA-N	469.411	-1.172	30	1	JAEF	
N#Cc1nc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c2nc1C#N	587227715	SVAKOOOHNHCBAY-UHFFFAOYSA-N	484.437	-4.864	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49055007	ADKZHDGLJXVNIT-ZYGBAOOYSA-N	459.485	-1.381	30	1	JAEF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1	95556949	CLNIJOCHBIPFPT-ZDEVNTADSA-N	499.483	-1.168	30	1	JAEF	
CC(=O)ON[C@@H]1[C@H](O[C@@H]2[C@H](O[C@H](C=O)CO)O[C@H](C)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356554177	QPLRVRFJKJQXLN-DBSRHUFMSA-N	455.413	-4.710	30	1	JAEF	
CC(=O)ON[C@@H]1[C@H](O[C@@H]2[C@H](O[C@H](C=O)CO)O[C@H](C)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	2356554179	QPLRVRFJKJQXLN-MGNPJMRTSA-N	455.413	-4.710	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@H](CS)[C@H]3[C@H](O)[C@@H]12	169366998	LMLAUSQWRJBWHY-NOUKCZIGSA-N	478.523	-1.273	30	1	JAEF	
CCCCCCC[C@H](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)C(=O)O	169622873	MMMJHIANFCEHGC-YORUCSNBSA-N	498.522	-2.559	30	1	JAEF	
C/C=C/C#CC#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255222326	KCHIICSPISZNAW-HTMDOYFESA-N	470.471	-3.234	30	1	JAEF	
C=C[C@@](C)(CCC=C(C)CO)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	2356544041	AERYFVMMYBNMCL-AVFZXLMHSA-N	464.508	-2.069	30	1	JAEF	
C=C[C@@](C)(O)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	2356760469	MACZNRHYPPXPRL-SKAPZUAVSA-N	464.508	-2.070	30	1	JAEF	
C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C=CC1=CC=CN(CC(=O)O)C1	2356875338	ZOYBTZPTDSSBPT-OCNLINEUSA-N	495.481	-1.057	30	1	JAEF	
O=S(=O)(O)/[N+]([O-])=C(/Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238767020	CPWJYACJHRLMJJ-WVGMDVCISA-N	464.474	-1.339	30	1	JAEF	
COC1=C(N[C@H](CO)C(=O)O)C[C@@](O)(CO)CC1=NCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356855879	RUEKEQPTPAGXDH-AWHNPUNCSA-N	494.450	-4.819	30	1	JAEF	
CCCCCCCCS[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	219974503	JHBBNAKIOKQRJS-AIIAIXEESA-N	470.581	-1.296	30	1	JAEF	in-vitro
O=C(C=Cc1ccccc1)OC[C@@]12O[C@H]1[C@H](O)[C@@H]1CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695953	CPHCYIDKOAOKCL-KTRUGLJJSA-N	494.493	-1.450	30	1	JAEF	
C=C1c2c(Cl)ccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	169691835	YKYBWGJKLYMCFI-XEQKJFGESA-N	476.869	-1.038	30	1	JAEF	
C=C[C@@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@H](O)[C@@]2(O)CC)CC=C(C(=O)OC)[C@@H]1CC(=O)O	2356374410	VOYCGVJWILNBRL-MBZXNZIVSA-N	460.476	-1.290	30	1	JAEF	
O=C(OC[C@@]12O[C@@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccccc1	2356595498	JADZPWILSJVZBO-ARZWCOHASA-N	466.439	-1.726	30	1	JAEF	
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1	169325406	RSRZOGLZGURWKG-HPZZRFSDSA-N	455.537	-1.071	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN=[N+]=[N-]	1857544312	FHNUJMVKWDDZEH-CYDGBPFRSA-N	468.519	-2.055	30	1	JAEF	
O=C(OCCCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O)c1ccccc1	2356475680	METJHQSSTBDXSX-DHWSYENGSA-N	481.501	-1.132	30	1	JAEF	
O=C(O[C@H]1[C@@H]2CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12)c1ccc(O)cc1	2356599191	QDTCMYWFUPXQPA-YPZCAVAESA-N	484.454	-2.144	30	1	JAEF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](CCCCCC(=O)[C@H]2CO2)NC1=O	2356696423	YCBJMRAKRXYGPU-YGYYXPQVSA-N	452.508	-1.626	30	1	JAEF	
N=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@]3(C=O)C[C@H](O)[C@H](O)[C@H](O)O3)[C@H](O)[C@H]2O)c(O)n1	2356382178	OYQMUBXCKNYUMU-GQPVMIGKSA-N	483.323	-3.823	30	1	JAEF	
C[C@H]1c2cccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	169719843	NJDYMGLCQQPMJN-PVQNILPWSA-O	459.475	-1.457	30	1	JAEF	
C[C@@H]1O[C@@H](O[C@H]2[C@H]3C=CO[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]4CO)[C@H]3[C@H]3O[C@@H]23)[C@H](O)[C@H](O)[C@H]1O	255220603	IZUBISXPQXRBMI-VRPSRQEXSA-N	492.474	-4.467	30	1	JAEF	
N[C@H](CCC(=O)N[C@H](CSCC1=C[C@@H](O)[C@@H](O)[C@@H](O)C1=O)C(=O)NCC(=O)O)C(=O)O	28348398	PTLOJEJEAIEPJU-VFJAVLNVSA-N	463.465	-3.811	30	1	JAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@H]12	169336268	ZTMKJKRDEFDBTG-CDAWJECPSA-N	480.518	-1.917	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)[C@H]1[C@@H](O)[C@H]1[C@@H](CS)c3cccc(O)c3C(=O)[C@H]1[C@H]2O	253687493	LMLAUSQWRJBWHY-UMDCKTGGSA-N	478.523	-1.273	30	1	JAEF	
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O	13741350	IKFWAILKZKPOLW-OTWHNJEPSA-N	499.576	-1.792	30	1	JAEF	
C=C1CO[C@@]2(CO[C@H]3O[C@H](CO[C@@H]4OC[C@@](O)(CO)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C(C)=CC[C@H]12	2356415477	MCGBJAYWLFYYJH-UPSJNWNWSA-N	460.476	-2.441	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](N[C@@H]2C=C(CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO	2356780719	GDEQRGXFOXVCHI-QVARUUSASA-N	499.466	-7.574	30	1	JAEF	
C[S@](=O)CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097554	HUCGRJSHMZWRQQ-QQAUFABOSA-N	451.541	-1.409	30	1	JAEF	in-vitro
CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)C(=NOC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)C[C@H](O)[C@@H]3O	254045335	HSVHZOUHWRBQPE-MSOAJADCSA-N	498.529	-1.270	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	2356644839	VEHNETVJRDZYOL-RCSLCFTFSA-N	455.463	-1.391	30	1	JAEF	
C=C1c2c(Cl)ccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	100382542	YKYBWGJKLYMCFI-UGIYPMJMSA-N	476.869	-1.038	30	1	JAEF	
CCCCCCCC(=O)OC[C@H](O)[C@H]1OC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O	100926577	FCCRIJRLNSPDBU-CBVNZIRESA-N	464.464	-1.238	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CC[C@H]2CCOC2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205925600	YKGNIVJXTVQSHE-NFRNMBQTSA-N	458.468	-2.811	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)c12	14455594	YWQNATCXFBWYHU-HPOJHZMLSA-N	496.469	-2.763	30	1	JAEF	endogenous,in-man
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@H]12	100600040	JLGOGFIHBRJQHY-IWAMADISSA-N	460.439	-1.400	30	1	JAEF	
C=C[C@@](C)(O)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	2356760468	MACZNRHYPPXPRL-NKCLKEQSSA-N	464.508	-2.070	30	1	JAEF	
NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS	621478157	FCEVEOXMWFUIQC-FIQHERPVSA-N	489.580	-3.056	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@H](O)[C@@H]1O	49019968	SABYITLYKSVAAD-HTWFXAOOSA-N	466.432	-1.001	30	1	JAEF	
O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12)c1ccccc1	257427399	GOHHRVCULPSXEU-HBHKFFNBSA-N	466.439	-1.726	30	1	JAEF	
C=C[C@]1(C)CC[C@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100780169	UXVKRHYINVOVAM-DBFRPMBGSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
C=C[C@]1(C)CC[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O1	255272379	UXVKRHYINVOVAM-WPSVNCHJSA-N	464.508	-1.832	30	1	JAEF	
O=C(OCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1	2356783923	MOOJZGCWXISCRP-WVFFKWQOSA-N	453.447	-1.491	30	1	JAEF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@@H]2SC1	26568042	CLNIJOCHBIPFPT-ISEHFHCNSA-N	499.483	-1.168	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	31976783	XVTRBLLRODNOJV-VBJYJYTRSA-N	458.501	-1.808	30	1	JAEF	in-vivo
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	195409226	KTUXFHGUHYRDNF-JGLBSSQGSA-N	460.439	-1.244	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1	2356520057	YGHHWSRCTPQFFC-IWEPJNHASA-N	457.432	-3.108	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356698705	KNUPPNGCEAQRSV-MCUHTLMNSA-N	472.487	-1.546	30	1	JAEF	
CN(C(=O)C/N=C/N)[C@@H]1[C@@H](/N=C2\N[C@H]3C(=O)NC[C@@H](O)[C@@H]3N2)O[C@@H](CO)[C@@H](O)[C@@H]1OC(N)=O	60184397	IQBDYZUETPIPGZ-VTSPMIQASA-N	472.459	-5.881	30	1	JAEF	in-vitro
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)CC1	2356471731	XRWDATSBHNHGKZ-MRIRZDORSA-N	476.519	-2.070	30	1	JAEF	
O=C1O[C@H]2[C@H](O)[C@H](O)OC[C@H]2OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O	238732546	PZXWKVSKMXMTJP-FNVVEDBYSA-N	468.323	-3.387	30	1	JAEF	
COn1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2ccccc21	2356449516	PKKMITFKYRCCOL-VFTHGPRRSA-N	478.501	-1.092	30	1	JAEF	
CC1=CC(=O)[C@@]2(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356534140	WDMQLCVSWBENIY-MNMXOTHSSA-N	490.458	-3.599	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	100776101	YFKTUCLAEHYWLL-AOYPYKLHSA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238809674	ZFGVMMVMFNPHAQ-HZLATZPCSA-N	828.720	-12.082	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	86051848	YFKTUCLAEHYWLL-VXNQVMGBSA-N	478.447	-3.755	30	1	JAEF	in-man
O=C1NC(=O)/C(=N/c2cc([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238767069	BJXGYGPBNHMYHC-YSJFDTQNSA-N	497.413	-4.629	30	1	JAEF	
CS(=O)(=O)C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356286370	ONOWOZMQDNLNKF-JUAIVUMSSA-N	451.497	-2.009	30	1	JAEF	
CC=CC#CC#C[C@H](O)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	2356583707	DUYBDGOVGTYZNZ-YJFONXFFSA-N	458.460	-3.398	30	1	JAEF	
CN(C)[C@@H]1[C@H](O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(C)[C@H]3[C@H](O)[C@@H]12	100043259	SABJDQHFHRFRMT-CUBJYQAYSA-N	460.483	-1.009	30	1	JAEF	
N[C@H]1C[C@@H](N)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2N)[C@@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](NCC=O)[C@@H]1O	2356408282	ZWVPTGABBJCAJU-QCMAEFRASA-N	496.514	-6.823	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@]2(CO)O[C@@H]12	2356703689	PIJOQNWUCHYGGV-PXMCBZHESA-N	499.466	-7.178	30	1	JAEF	
C[S@@](=O)CCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95636064	HUCGRJSHMZWRQQ-ZBNIMRAYSA-N	451.541	-1.409	30	1	JAEF	in-vitro
O=[N+]([O-])c1ccc(CO[C@@H]([C@H](O)C[S@+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](O)[C@@H](O)CO)cc1	653693930	SFAIQKQYEQOUQF-ZANWOYTQSA-N	450.486	-2.730	30	1	JAEF	
NC(N)=NCCC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(=O)O	137604208	NLEHZOMZLCBMKF-RLDQCEHYSA-N	498.486	-6.292	30	1	JAEF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCCCCC(=O)[C@H]2CO2)NC1=O	2356696421	YCBJMRAKRXYGPU-DRBMSFERSA-N	452.508	-1.626	30	1	JAEF	
C=C[C@@](C)(CCC=C(C)CO)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	2356718706	DPZKDTYWRPFLJI-CLHFRDHJSA-N	464.508	-2.070	30	1	JAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	85967132	PUMXWMGECQIOGB-GZOCCWIZSA-N	458.460	-3.014	30	1	JAEF	in-man
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O	2356426105	PUMXWMGECQIOGB-FXOAZWLASA-N	458.460	-3.014	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	257401178	CXCRZTANOZWBHN-QKFHZCTOSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
O=C(CO/N=C/c1ccc(O)c(O)c1O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O	89470139	GKKZMVAMNDOPRJ-KAIAJSIUSA-N	452.376	-2.561	30	1	JAEF	
CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	100054706	STVGXWVWPOLILC-ZENJJLATSA-N	496.550	-1.704	30	1	JAEF	
COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@@]3(CO)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OCC[C@@H]23)cc1	2356718548	YUTLCIVKBHQIQM-ASIMHOMOSA-N	498.481	-1.841	30	1	JAEF	
C=C(C)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40974964	CMBJKWHFKHWULZ-LEJQEAHTSA-N	457.469	-1.461	30	1	JAEF	
C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N	96902782	XFLRVTGQQXNXBT-MELADBBJSA-N	485.590	-1.825	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)NOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13488346	GFSGGUAIONSFBJ-JVEUSOJLSA-N	492.540	-2.169	30	1	JAEF	
CC1=CC(=O)[C@]2(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	255275043	WDMQLCVSWBENIY-DDRUIPAKSA-N	490.458	-3.599	30	1	JAEF	
O=C(C=Cc1ccc(O)cc1)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=CC1=O	2356330980	SZLWEOXNJVTSLM-QGAQEFNMSA-N	450.396	-1.615	30	1	JAEF	
C=C1CO[C@@]2(CO[C@H]3O[C@H](CO[C@@H]4OC[C@@](O)(CO)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C(C)=CC[C@H]12	2356415479	MCGBJAYWLFYYJH-XZRIPPDFSA-N	460.476	-2.441	30	1	JAEF	
CS(=O)(=O)OC[C@H]1O[C@@H](O[C@H]2O[C@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	2356439832	DMSAPHVBLLXFMX-OQMHWBBASA-N	498.481	-5.429	30	1	JAEF	
CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1	169332525	AUDIXTPXSQECGR-BPUTZDHNSA-N	487.604	-1.055	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	197062276	OOGAQHVYHLPICD-MRYVOWOCSA-N	465.568	-1.019	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@](O)(CO)[C@H]12	257395341	CHSDMOZSQFIUGK-BSWMXFTKSA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
O=C(C=Cc1ccccc1)OC[C@H]1O[C@H](O[C@@H]2C=C[C@@H]3[C@@H](O2)[C@@H]2O[C@]2(CO)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356518243	KEUKDVIGAVVGLF-DMULXGQVSA-N	492.477	-1.531	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	2356520058	YGHHWSRCTPQFFC-NYKWGQHPSA-N	457.432	-3.108	30	1	JAEF	
C[S@](=O)C=CC[C@H](C(=O)NOS(=O)(=O)O)[C@]1(S)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356863566	URMYQRGDHJRORU-FRXNXOOLSA-N	451.497	-3.165	30	1	JAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	36178849	JPBLSVNUKDDJAB-SOELEPLESA-N	478.551	-6.577	30	1	JAEF	
C=C[C@@H]1[C@H](C=CC2=CC=CN(CCO)C2)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356828612	IIZQTPJSRWGDNQ-REOGWMAISA-N	495.525	-1.061	30	1	JAEF	
O=C[C@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](O)COC(=O)c1cc(O)c(O)c(O)c1	33902605	STINYPFJROKCKD-LIVBEALHSA-N	484.366	-1.414	30	1	JAEF	biogenic
C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(=N)[nH]1)C(=O)O	1857640916	PWSBDPIAWYIDCX-SRCVFRRYSA-N	488.464	-2.460	30	1	JAEF	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3cc[nH]c3=CO2)[C@H](O)[C@@H]1O	2356476113	AZOFBQYBFWMOCG-JAKNSDLTSA-N	491.493	-1.477	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@@]1(CO)CO1	3940864	SCVCWUHUBWSKHS-XNFMIJOGSA-N	488.538	-3.300	30	1	JAEF	in-vitro
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27559740	XBHDLYFGHVKBTL-FBHFSLSBSA-N	457.442	-1.245	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356520056	YGHHWSRCTPQFFC-IKZWJGBASA-N	457.432	-3.108	30	1	JAEF	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3cc[nH]c3=CO2)[C@H](O)[C@H]1O	2356476115	AZOFBQYBFWMOCG-KHFHDKLPSA-N	491.493	-1.477	30	1	JAEF	
CCOC(=O)[C@H](CO)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(OC)[C@@H]3N[C@H]3CN21	473234896	FSUJQJVSNMGSCW-BTZMJNOQSA-N	450.448	-1.682	30	1	JAEF	
CON=C1C=C[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)S1	2356331830	RVFZVZXNAVTPPL-SYYUVXMOSA-N	499.491	-4.423	30	1	JAEF	
CN1C[C@@H](O)[C@H]2NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3N(C)C(=O)C/N=C/N)=N[C@H]2C1=O	83922458	VMULEITVZASJMA-SSZDXXNVSA-N	486.486	-5.539	30	1	JAEF	in-vitro
COC1=C(N[C@@H](CCC(N)=O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@](O)(CO)CC1=O	238749343	QZRLOEMSFJRXLA-CVDWVTMGSA-N	464.468	-4.029	30	1	JAEF	
O=C(OCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1	2356781805	JKHKWVKBTQLCQP-NINOMIRCSA-N	467.474	-1.101	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2	299804899	OZFQQBFROBHSGE-IIEFLBBWSA-N	499.525	-3.732	30	1	JAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CO)C(N)=O)C(=O)O	26834441	SEJBFDZYXZTUTD-AXFHLTTASA-N	474.475	-5.417	30	1	JAEF	
O=C[C@H](O)[C@@H](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)[C@H](O)CO	2356449564	QITIYHVQGNHDNI-CRQXMYSNSA-N	474.412	-7.091	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356614112	HWHQUWQCBPAQQH-IEFVJOBMSA-N	488.439	-6.703	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@@H](C(=O)O)[C@@H]1C(=O)O	27617137	HUWSZNZAROKDRZ-JOLBHGKHSA-N	483.565	-1.193	30	1	JAEF	
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)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[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	238808884	DTVXXTISAIGIBA-KOVCWPKJSA-N	853.774	-10.911	30	1	JAEF	endogenous,in-vitro
CC1=CC(=O)[C@@]2(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356534139	WDMQLCVSWBENIY-FNPPZXBGSA-N	490.458	-3.599	30	1	JAEF	
C[C@@]12O[C@H]1[C@@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356664446	UVVWSZVDMSPHKK-HRYJRRNQSA-N	482.438	-1.878	30	1	JAEF	
C=CC[C@@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](C)[C@@H](O)[C@@H](O)CC(C)C	26735546	SHQPGDBUNDOQGJ-UIBIWLFHSA-N	464.585	-1.514	30	1	JAEF	
COC1=C(N[C@H](CCC(N)=O)CO[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)C[C@](O)(CO)CC1=O	238741371	WWWNCXCUDMPGJY-LAVMAAOOSA-N	464.468	-4.029	30	1	JAEF	
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O=C(OC[C@]12O[C@H]1[C@@H](O)[C@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1	255220637	JADZPWILSJVZBO-PMXRLCOYSA-N	466.439	-1.726	30	1	JAEF	
CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@H]12	473235202	ROKKMSXEDPGSOY-DWXWKNJNSA-N	479.534	-1.930	30	1	JAEF	
O=[N+]([O-])c1ccccc1CO[C@@H]([C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@@H](O)CO	653693894	HWBCLTLSYORQNL-QNEQHWMNSA-N	450.486	-2.730	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	13549278	FSCNUJMKSQHQSY-OZBJGSDOSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@@]3(CO)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OCC[C@H]32)cc1	2356718549	YUTLCIVKBHQIQM-CGXAJHJESA-N	498.481	-1.841	30	1	JAEF	
CN(C)[C@@H]1[C@H](O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	103001578	CDUYHHLRMDLJHU-MTWYPARASA-N	462.455	-2.079	30	1	JAEF	
N#CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	238771044	DIIVKJDOVFLCTL-XSVWGIRKSA-N	457.432	-3.244	30	1	JAEF	
OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(F)(F)F)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653699245	LUEQIFTVGKBOMQ-PDNBFZQFSA-N	473.486	-1.620	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356721944	UBCIGIQUSJCYTQ-GUCJOLBFSA-N	464.508	-1.830	30	1	JAEF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C/C(=N\O)[C@H](CN)C4)C3)[C@H](C)[C@H]12	27438982	ZRKFXXSTBFDZDN-AWTMOKKUSA-N	467.548	-1.149	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@H]3[C@@](O)(CO)[C@H]12	2356491103	CHSDMOZSQFIUGK-OPPLZTRHSA-N	476.475	-2.631	30	1	JAEF	
O=C[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@H](O)[C@H](O)CO	5537411	JYJNKJHPALROCD-VCRTURHVSA-N	482.350	-1.435	30	1	JAEF	
CN(C)[C@@H]1[C@H](O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	103001573	CDUYHHLRMDLJHU-BRBGTFOJSA-N	462.455	-2.079	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	238759876	VPVSUGIBHPCFFL-HEAQQNIQSA-N	474.459	-2.616	30	1	JAEF	
C[S@@+](CC[C@H](NC(=O)CN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	72104805	WGEHHFNSNKIULV-SZTHTEFNSA-O	456.505	-2.806	30	1	JAEF	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@@H](O)[C@H]12	100600052	JLGOGFIHBRJQHY-YESCHECUSA-N	460.439	-1.400	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356572184	RJPLGQRRNXUSQI-SEKPDDMESA-N	473.431	-3.754	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O	14967046	YBRKRYFZKHICLS-WERHYGNASA-N	475.440	-2.562	30	1	JAEF	in-vitro
O=C(/C=C/c1ccccc1)C[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	84336651	BLAPMHQCGJOUOM-WGLPGVLQSA-N	470.471	-2.674	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	86051849	YFKTUCLAEHYWLL-SQEHEFHOSA-N	478.447	-3.755	30	1	JAEF	in-man
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	2356572182	RJPLGQRRNXUSQI-NUJYIJETSA-N	473.431	-3.754	30	1	JAEF	
CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1	26966634	PIEOSPYOEOMRAQ-XXARWOBXSA-N	458.478	-1.636	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356285551	VLKZOKSLKIEMBT-ZIBUFPPOSA-N	458.460	-1.934	30	1	JAEF	
C=C[C@@H]1[C@H](C[C@@H](O)S(=O)(=O)O)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356410626	QDAWOIKUWDZURL-RGAQHGGUSA-N	456.422	-2.858	30	1	JAEF	
COc1ccc([C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	2356781489	IRKKMCNILIZYAG-GBDRXRSFSA-N	469.490	-1.215	30	1	JAEF	
C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C=CC1=CN(CCO)CC=C1	2356826185	HIGJHZUFMLQPDX-FWWNGSNBSA-N	481.498	-1.150	30	1	JAEF	
N/C(=N\O)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1	13438838	YVPCSDBGVOOVDK-QGZVFWFLSA-N	463.516	-1.006	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O	27560665	UWQRPHYOWRTLLO-ZROIDTBISA-N	456.543	-2.134	30	1	JAEF	
CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	195409221	KTUXFHGUHYRDNF-FBOCAQENSA-N	460.439	-1.244	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356285550	VLKZOKSLKIEMBT-UMKTWGFDSA-N	458.460	-1.934	30	1	JAEF	
CC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](O)C(=O)O[C@@H]3C[C@@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@@H]4[C@@]1(O)OC[C@]432	255254487	OLMFRLBQWIPVRA-WOOPBRLLSA-N	452.456	-1.177	30	1	JAEF	
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]1O[C@H]1[C@]21C=C([C@H](C)O)C(=O)O1	2356392937	UQXYPTGJEROWIM-VWHBQWQASA-N	486.426	-3.168	30	1	JAEF	
COc1ccc([C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356781491	IRKKMCNILIZYAG-UUQDBTTHSA-N	469.490	-1.215	30	1	JAEF	
O=C(O)[C@@H]1C[C@]23C[C@](O)(O1)C(=O)C=C2c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O3	200761254	KVCDMLSZBATQNF-XYTTZWLQSA-N	466.395	-2.043	30	1	JAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCCN(CCO)CCO)=C(C)C1=O)[C@@H]2COC(N)=O	169336267	ZTMKJKRDEFDBTG-INEOQGJTSA-N	480.518	-1.917	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356690399	VPVSUGIBHPCFFL-SYPJULNRSA-N	474.459	-2.616	30	1	JAEF	
Nc1nc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	95580977	RLCQGQPGSYBEDP-ZOZXLXTESA-N	459.416	-5.146	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CCCc2ccc(N)cc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205925671	ZKIWHQYBHBEETR-MZCHELMPSA-N	493.517	-2.023	30	1	JAEF	
C[C@@]12O[C@H]1[C@H](OC(=O)c1ccc(O)cc1)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356834000	KKYDAAJGPBWSIB-NBFDQOOWSA-N	482.438	-1.878	30	1	JAEF	
NCC[C@H](NC(=O)[C@H](CCCN/C(N)=N\[N+](=O)[O-])NC(=O)OCc1ccccc1)C(N)=O	13809538	UGNXHFQMQHHYBF-KBPBESRZSA-N	452.472	-1.524	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C(CO[C@@H]3OCC[C@H](O)[C@@H]3O)[C@H]3[C@H]2[C@@H]2O[C@@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356538553	IMEGVKSWPUMUQL-NGEMUKQISA-N	478.447	-4.098	30	1	JAEF	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O	13650886	BVRBTAJCMBNWCB-BZSNNMDCSA-N	459.551	-1.252	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C[C@](SCCCCCCS)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	103233526	NJRKSIWMBYULBW-VEWYWMFCSA-N	482.625	-1.150	30	1	JAEF	
O=C[C@H](O)[C@@H](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)[C@H](O)CO	2356449566	QITIYHVQGNHDNI-QQXCKPCUSA-N	474.412	-7.091	30	1	JAEF	
N#Cc1cn([C@@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c2ncnc(N)c12	2356663890	ZUGZJAKWUOWKAA-CDSMNACWSA-N	453.408	-3.679	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	14517422	PKKMITFKYRCCOL-XVZKCVSJSA-N	478.501	-1.092	30	1	JAEF	endogenous,in-man
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356690397	VPVSUGIBHPCFFL-LQCQBOSFSA-N	474.459	-2.616	30	1	JAEF	
O=C(OC[C@@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccc(O)c(O)c1	2356556477	BVBJSLWZAPVJKX-UJPWYVBNSA-N	498.437	-2.314	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C)[C@@]12CO2	38143573	HUIYHYRPRGTYKA-OCXLUWBBSA-N	486.514	-1.622	30	1	JAEF	
C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N	96902781	XFLRVTGQQXNXBT-HZSPNIEDSA-N	485.590	-1.825	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@H]([C@H](C)Nc2cc(NC(=O)[C@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)C1=O	100902970	VFGPWDUXHHCUTO-MHCQWLSPSA-N	495.441	-1.829	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(OC)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356440684	LDBBMLXDYNZJSP-GXQGPDAOSA-N	458.460	-1.321	30	1	JAEF	
CSCC[C@H](O)CC/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=[N+](/[O-])S(=O)(=O)O	238749827	IFHNACFLSJEHGS-YVFKBYQVSA-N	451.541	-1.875	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356745868	AOMOJMFQSLZWRN-YJZRYFHKSA-N	462.492	-2.171	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@]3(O)C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	936069385	GAPUYPRPRQGEIU-LLBLTQESSA-N	494.884	-1.073	30	1	JAEF	in-vitro
O=C(OCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1	2356781807	JKHKWVKBTQLCQP-QUZFFSQCSA-N	467.474	-1.101	30	1	JAEF	
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N\O)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	169317174	DDWKQMFDNPSYQX-FXSSTOFISA-N	461.516	-3.350	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@H]12	2356491105	CHSDMOZSQFIUGK-XAUMVISWSA-N	476.475	-2.631	30	1	JAEF	
CC1=CC(=O)c2c(O[C@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)ccc(O)c2C1=O	2356529250	ZJUHWPBNDMEZKC-GGJYIPGZSA-N	498.437	-2.641	30	1	JAEF	
C=C(C(=O)OC)[C@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H](O)[C@H](C)[C@@H]2[C@H]1O	2356540334	UIUPSHYSTLJURC-UBLHQHAQSA-N	460.520	-1.305	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)c12	85860795	YWQNATCXFBWYHU-HVABVXRKSA-N	496.469	-2.763	30	1	JAEF	in-man
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273467	ANGBOCRYTSCAFF-BXTPVMGZSA-N	471.390	-1.294	30	1	JAEF	
N#C[C@H](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)c1ccccc1	1857624084	XUCIJNAGGSZNQT-VEILXWHXSA-N	457.432	-3.108	30	1	JAEF	
COC(=O)C[C@@]1(O)[C@H]2C(Oc3c(O)cc(O)cc3O)=CC(=O)[C@@]1(O)CC(=O)[C@]2(O)C(=O)OC	2356797355	NVERXAOGYZDKLX-GSEOLPGOSA-N	468.367	-1.833	30	1	JAEF	
CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC#N)c3csc(N)n3)CN2C1	26969180	WTFACHMWHBSHDW-ZEPKQQIQSA-N	469.461	-2.132	30	1	JAEF	
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@](O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H](CC2=C(O)[C@](O)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)C1=O	238809602	XPDZBYOXDOXYSL-MOKZLZAQSA-N	944.801	-3.850	30	1	JAEF	
CC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@@H](OC(C)=O)[C@@]1(C)O	2356818988	DYDCWAWHCFTRLT-CBPXPLCBSA-N	458.423	-2.042	30	1	JAEF	
CCN1C(=O)[C@@H]2CC[C@@H]3C(=NOC[C@H](O)[C@@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@@H]4O)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C1=O	254045329	HSVHZOUHWRBQPE-FNPACZCQSA-N	498.529	-1.270	30	1	JAEF	
N=c1[nH]c(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1	1857643366	HMDHWLPXOQTRKP-AISJTWDLSA-N	474.437	-2.849	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	936069421	PMJXYABPGXMLDM-LUVPITIUSA-N	476.438	-2.756	30	1	JAEF	in-vitro
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](N[C@@H]2C=C(CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)[C@H](O)CO	2356780718	GDEQRGXFOXVCHI-NZNLQMDGSA-N	499.466	-7.574	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@@H]1O	49016378	CHPCUEVDLWQUFT-MMPOEDRJSA-N	465.448	-1.428	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	253981657	KTUXFHGUHYRDNF-LUOCDKBDSA-N	460.439	-1.244	30	1	JAEF	
CCCCCCCC(=O)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	2356605500	IKEWAMWVJFCTAE-MSRDBEMISA-N	468.496	-2.486	30	1	JAEF	
COc1ccc2c(c1O)[C@@]13CCN[C@@H](C2)[C@H]1C=C(O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)C3	2356678445	HAHHANQROYCHDS-LCUVIMGGSA-N	477.466	-1.062	30	1	JAEF	
CC(=O)N[C@H](CS)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	26503047	MQBCDKMPXVYCGO-ABUSEJRESA-N	486.496	-6.452	30	1	JAEF	
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)[C@@H](O)CCN[C@@H](O)CCN	2356786436	ARKABZMFVMPBBT-HKUYNNGSSA-N	492.618	-1.375	30	1	JAEF	
CN(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	95582758	MTRJNDCBTMBPQS-RCJJDBCTSA-N	473.443	-5.122	30	1	JAEF	
CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	210771194	TWGAMDGMZDWSAD-ZEAPLLGISA-N	482.482	-1.242	30	1	JAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1C[C@H](O)S(=O)(=O)O	2356423898	FSKGYHNMYQCLEZ-NMSOILCNSA-N	470.449	-2.769	30	1	JAEF	
CC(=O)c1c(O)c(/C(C)=N/c2cc(NC(=O)[C@@H](O)CO)cc(NC(=O)[C@@H](O)CO)c2)c(O)oc1=O	100903773	ATMGAXGCXXOCNI-ZZNZKTOXSA-N	493.425	-1.022	30	1	JAEF	
COc1cc(CC#N)ccc1O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356517309	FLQFEHUBZHWSIB-MMPRZOCKSA-N	471.459	-2.208	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)c(OC)c1	2356542776	FDAQJXACAULHIV-GWFMCKAWSA-N	472.487	-1.546	30	1	JAEF	
Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	95584394	RLCQGQPGSYBEDP-XRDMQWOTSA-N	459.416	-5.146	30	1	JAEF	
CCOC(=O)[C@H](CO)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O	253633653	KGERLXVQYLLDPY-RRHOJOJISA-N	450.448	-1.256	30	1	JAEF	
NC[C@@H]1CC[C@H](N)[C@H](O[C@@H]2[C@H](N)C[C@H](N=C(N)N)[C@H]([C@@H]3O[C@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@H]2O)O1	253638719	OWMQCKYHAPXHMI-VQYOKQLPSA-N	477.563	-5.678	30	1	JAEF	
CC1=C[C@@H]2O[C@@H]3[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	100828588	PUMXWMGECQIOGB-DQCLEVKVSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
NC[C@H]1CC[C@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N=C(N)N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1	169350978	OWMQCKYHAPXHMI-YJLCANJPSA-N	477.563	-5.678	30	1	JAEF	
O=S(=O)(O)ON=C(C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356285437	KSAPVDOWZWODPA-MSMPLYEQSA-N	455.463	-1.518	30	1	JAEF	
CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O	16051512	NMVDZWILYFXVBZ-PQJCEUABSA-N	468.496	-2.484	30	1	JAEF	in-vivo
C[S@@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	62234297	OOGAQHVYHLPICD-XODFKZRUSA-N	465.568	-1.019	30	1	JAEF	in-man
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257445894	ILRMEXURGOFHMQ-FGRWCMGDSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1	169332199	JOFXFOPQLUYXBD-BPUTZDHNSA-N	455.537	-1.071	30	1	JAEF	
CC/N=C(\S)S[C@@H]1O[C@@H](CO)[C@@H](OC[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	169340809	SUROQTLZYWIKEL-LXXUEPCSSA-N	459.539	-3.308	30	1	JAEF	
CNS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1	28709388	KXUDAUFRWDYOHI-IJZKTRLRSA-N	491.592	-1.340	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](OC(=O)[C@@H](N)CS)[C@@H]1O	2356407893	OFDXOPRRACFJPL-XMRVGYQMSA-N	450.370	-2.055	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356451292	AINNVCLTLJOODL-MQGBIPIQSA-N	464.508	-1.830	30	1	JAEF	
N#C[C@H](C[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)c1ccccc1	2356755952	GKCXGCQQCXLEAU-GHHUKESOSA-N	455.460	-2.650	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	195409213	KTUXFHGUHYRDNF-CXHDYXGLSA-N	460.439	-1.244	30	1	JAEF	
C/C=C\C#CC#CCCCO[C@@H]1O[C@H](CO)[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	255209128	FGNHTBMBJBRSIA-HVCLMKLXSA-N	486.470	-2.918	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257467171	KSAPVDOWZWODPA-SJUHYSIISA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
C[C@H]1O[C@@]1(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)C(C)(C)O	2356384072	AMWMZTUSKRJAEO-FFJFUXENSA-N	454.469	-3.414	30	1	JAEF	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)C=O)[C@@H]2O)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	238809439	TVVLIFCVJJSLBL-QSHSDCEBSA-N	853.774	-10.911	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356494689	NJQNQSXHTVMRPO-VNGYFBGRSA-N	458.460	-1.849	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O	2356824019	GRFAWUZMBBQEMX-QJLMHCPLSA-N	472.443	-2.921	30	1	JAEF	
C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O	40164508	OZIOWHWTZWIMCZ-MPUPURDASA-N	488.439	-6.703	30	1	JAEF	endogenous,in-man
CCOC(=O)[C@H](CO)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@H]2COC(N)=O	195035465	KGERLXVQYLLDPY-PBVKBKMZSA-N	450.448	-1.256	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	86051850	YFKTUCLAEHYWLL-LIRHQEQISA-N	478.447	-3.755	30	1	JAEF	in-man
C=C(CCC=C(C)C)CCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356349030	PZQCYAJOGCQXOA-JQIQCXMKSA-N	492.518	-1.588	30	1	JAEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356699681	DKDROENXDOYZAS-UVHUJADSSA-N	472.487	-3.010	30	1	JAEF	
C=CCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1	26960437	RIAHBYYSGWWUKY-SRIVXJBOSA-N	470.489	-1.470	30	1	JAEF	
N#Cc1cccc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c12	587226535	BBTLTIPAVKCDKE-UHFFFAOYSA-N	457.451	-3.526	30	1	JAEF	
O=[N+]([O-])c1cccc(CO[C@@H]([C@H](O)C[S@@+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](O)[C@@H](O)CO)c1	653693886	CHDAULIRMAGZOG-QNEQHWMNSA-N	450.486	-2.730	30	1	JAEF	
N#CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356632496	DIIVKJDOVFLCTL-FIHAZYCYSA-N	457.432	-3.244	30	1	JAEF	
CCCCCCCC(=O)OC[C@H](O)[C@H]1OC(O)=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O	100926575	FCCRIJRLNSPDBU-AVMGOFPRSA-N	464.464	-1.238	30	1	JAEF	
C[C@H]1O[C@@H](O[C@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	2356322035	OZIOWHWTZWIMCZ-KFRQRCOVSA-N	488.439	-6.703	30	1	JAEF	
CSCC[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=[N+]([O-])S(=O)(=O)O	2356315519	IFHNACFLSJEHGS-OCWNRFHNSA-N	451.541	-1.875	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	2356466264	YWQNATCXFBWYHU-OKPFJTLESA-N	496.469	-2.763	30	1	JAEF	
N#CCCOCN(CO)c1nc(N(CO)COCCC#N)nc(N(CO)COCCC#N)n1	5844145	NPNNTIGEXAGSMY-UHFFFAOYSA-N	465.471	-1.196	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593614	ILRMEXURGOFHMQ-UERZXRJKSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)/C(=N/CCCN(CCO)CCO)C(C)=C1O)[C@@H]2COC(N)=O	169310766	BDACCILZDYMPAW-OYJJASDVSA-N	479.534	-1.503	30	1	JAEF	
O=C(O[C@H]1[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@@]2(CO)O[C@@H]12)c1ccccc1	255213079	GOHHRVCULPSXEU-MEOOJTCMSA-N	466.439	-1.726	30	1	JAEF	
C=C[C@@](C)(O)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	2356760470	MACZNRHYPPXPRL-WMXRMNJCSA-N	464.508	-2.070	30	1	JAEF	
O=C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)CO	254114812	JYJNKJHPALROCD-GAVSXFPISA-N	482.350	-1.435	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	257665021	YGHHWSRCTPQFFC-NVEXCABVSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
COC1=C(N[C@H](CCC(N)=O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@](O)(CO)CC1=O	2356614365	QZRLOEMSFJRXLA-NCDSXTCFSA-N	464.468	-4.029	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257419253	FSCNUJMKSQHQSY-SOUIVDOISA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccccc21	34943561	PKKMITFKYRCCOL-AEHLVWIXSA-N	478.501	-1.092	30	1	JAEF	in-man
O=C(OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12)c1ccccc1	38139576	JADZPWILSJVZBO-LHBWGZIGSA-N	466.439	-1.726	30	1	JAEF	
CN(/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	95583818	QZCGMRPYAKHLLN-GQMGTPALSA-N	473.443	-5.121	30	1	JAEF	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N\[N+](=O)[O-])C(=O)NCC(N)=O	28019015	NQSCUVYXTZUBHU-RYUDHWBXSA-N	472.503	-1.652	30	1	JAEF	
CCN1C(=O)[C@@H]2CC[C@@H]3C(=NOC[C@H](O)[C@@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@@H]4O)C[C@H](O)[C@H](O)[C@H]3[C@H]2C1=O	254045340	HSVHZOUHWRBQPE-PKFSQLIMSA-N	498.529	-1.270	30	1	JAEF	
Nc1nc(=O)n([C@H]2CCCS2)cc1C#CCNS(=O)(=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	299839973	UHGXDRXXBOAJLM-POQQGIQPSA-N	492.532	-3.916	30	1	JAEF	
C=C[C@@](C)(O)CCC=C(C)CO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356437756	GYCCKIFAOQLGEO-BHQVDIMFSA-N	464.508	-2.069	30	1	JAEF	
CC(=O)N[C@H](CSC[C@@H]1[C@H](OC(=O)C=NN)C[C@H]([C@H](NC(=O)CN)C(=O)O)N1O)C(=O)O	2356790480	FPXJXUBJNVLMOH-GIBVNIFISA-N	478.484	-3.475	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)/N=C(\O)c2ccccc2O)[C@H](O)[C@@H]1O	49016369	CHPCUEVDLWQUFT-FIHUPRISSA-N	465.448	-1.428	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@@H]12	100968020	ZTMKJKRDEFDBTG-HMJGNGCJSA-N	480.518	-1.917	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1	2356509958	ISXAZEDCLUFTLP-GITIBFNMSA-N	473.431	-3.402	30	1	JAEF	
CC(=O)NCCCCCO[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O	13443841	BBZAJEDBPOXSOQ-IHWGESPNSA-N	459.500	-2.455	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	100778968	CHSDMOZSQFIUGK-HQMZNIHISA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OC[C@@H](O)[C@@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@@H]4O)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	169355807	HSVHZOUHWRBQPE-TXJSXBMGSA-N	498.529	-1.270	30	1	JAEF	
CC=CC#CC#C[C@H](O)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	2356583705	DUYBDGOVGTYZNZ-RPLSQQRCSA-N	458.460	-3.398	30	1	JAEF	
C=C1CC[C@@H]2[C@H]1[C@@]13OC[C@@]2(O)C=CC1=C(CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O3	2356733696	PIBJAPSKIWUIOI-USHRQGIUSA-N	452.456	-1.344	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(=C(N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	2356821213	FYDOORKXBWEKQM-USQPOLIFSA-N	460.439	-1.400	30	1	JAEF	
CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	195409206	KTUXFHGUHYRDNF-SBYFYGNKSA-N	460.439	-1.244	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](N/C(N)=N/CCSc2ccccc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205883419	JXMIQOAYOIPXNC-QBBQCFRVSA-N	468.532	-1.362	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O1	100778823	CXCRZTANOZWBHN-LZULCHEVSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
N=C(O)OC[C@H]1[C@H](NC(=O)C(=NOCC(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O	2356698905	UIMOJFJSJSIGLV-XNCJUZBTSA-N	466.410	-2.631	30	1	JAEF	
N[C@H](CCC(=O)N[C@@H](CSCC1=C[C@@H](O)[C@@H](O)[C@@H](O)C1=O)C(=O)NCC(=O)O)C(=O)O	28348381	PTLOJEJEAIEPJU-BJFOPFPESA-N	463.465	-3.811	30	1	JAEF	
CCCCCCCCCC(=O)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	2356516292	SENPLSDUUIDSNA-HOWVVQKWSA-N	496.550	-1.706	30	1	JAEF	
CC=C(C=C=S)C(=O)O[C@@H]1[C@H](C)O[C@H]([C@]2(O)CC(=O)C(N)=C(C(=O)O)C2=O)[C@H](O)[C@H]1OC(C)=O	2356789120	CXGKAWWWDMKGDG-CMAAZECISA-N	497.478	-1.350	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	14517419	PKKMITFKYRCCOL-ZNFRAAMLSA-N	478.501	-1.092	30	1	JAEF	endogenous,in-man
C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C=CC1=CC=CN(CCO)C1	2356862266	UYKHIULAEKEUGZ-FWWNGSNBSA-N	481.498	-1.150	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)[C@H]1[C@@H](O)[C@@H]1[C@@H](CS)c3cccc(O)c3C(=O)[C@H]1[C@H]2O	169366999	LMLAUSQWRJBWHY-KHEYCLILSA-N	478.523	-1.273	30	1	JAEF	
CSCC[C@H](O)CCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O	2356315518	IFHNACFLSJEHGS-NIWWQBQFSA-N	451.541	-1.875	30	1	JAEF	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)C1=C[S@@](=O)C(=N)N1	2356776358	GFGIATNWKVXGOW-XDVNJGQESA-N	471.473	-1.581	30	1	JAEF	
CS(=O)(=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356571050	GATIETSMNXZDRL-NYUZBCECSA-N	497.566	-2.382	30	1	JAEF	
CCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC[C@H](O)[C@H]1O[C@H](C(=O)O)C[C@@H](O)[C@H]1O	169320980	QGCFZPCPLWSFOF-NNWKIESISA-N	476.531	-3.907	30	1	JAEF	
CON=C1C=C[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)S1	2356331828	RVFZVZXNAVTPPL-BIKKPSHDSA-N	499.491	-4.423	30	1	JAEF	
COn1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21	2356449513	PKKMITFKYRCCOL-GWFJUFKTSA-N	478.501	-1.092	30	1	JAEF	
N#C[C@H](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)c1ccccc1	8551410	XUCIJNAGGSZNQT-OXFFVNBCSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
CC=CC#CC#C[C@H](O)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	2356583706	DUYBDGOVGTYZNZ-TVQGDJHQSA-N	458.460	-3.398	30	1	JAEF	
C=C[C@H]1[C@H](C=CC2=CC=CN(CCO)C2)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356828611	IIZQTPJSRWGDNQ-KONSPLFQSA-N	495.525	-1.061	30	1	JAEF	
C=C[C@]1(C)CC[C@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997070	UXVKRHYINVOVAM-RDWVGARMSA-N	464.508	-1.832	30	1	JAEF	in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2cccc(O)c2O)[C@@H](O)[C@H]1O	28865812	DDOFAAYVEMVKLG-DMEFTLKTSA-N	482.431	-1.295	30	1	JAEF	in-vitro
CC(=O)/C=C/C=C(\C)C(=O)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	86051847	YFKTUCLAEHYWLL-OUQADSDWSA-N	478.447	-3.755	30	1	JAEF	in-man
N#C[C@@H](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)c1ccc(O)cc1	257418416	FPYKJQSRWXKDRY-HYZKHETKSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H]2[C@H](O)[C@@H](COP(=O)(O)O)O[C@H](O)[C@@H]2O)c1O	98209310	QZSIYKBKRPMGJB-ZKLPQXMUSA-N	488.279	-1.959	30	1	JAEF	in-vitro
C[C@@]12O[C@H]1[C@@H](OC(=O)c1ccc(O)cc1)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356833999	KKYDAAJGPBWSIB-LWAAGSLVSA-N	482.438	-1.878	30	1	JAEF	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@@H](O)[C@@H]1O	29234627	SODZZEVQQQTQCC-CMBDLQSPSA-N	451.443	-1.338	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356698703	KNUPPNGCEAQRSV-CKVOMXLGSA-N	472.487	-1.546	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	238789379	SKZCJTQPKMYOFX-QAPQRIEJSA-N	497.413	-4.629	30	1	JAEF	
CC(=O)C=CC=C(C)C(=O)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	2356683534	YFKTUCLAEHYWLL-JTPNMJOPSA-N	478.447	-3.755	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2356751569	SKZCJTQPKMYOFX-ADHCLWAYSA-N	497.413	-4.216	30	1	JAEF	
CC(=O)N[C@H](CSC[C@@H]1[C@H](OC(=O)C=NN)C[C@@H]([C@H](NC(=O)CN)C(=O)O)N1O)C(=O)O	2356790482	FPXJXUBJNVLMOH-UKRLYRRISA-N	478.484	-3.475	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	143010638	ZTGXAUYTWLORRH-DSEJFMNZSA-N	474.459	-2.227	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	535386014	FWVRSACGGAUWNP-BWOONYPSSA-N	460.439	-1.726	30	1	JAEF	in-vitro
CSCCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356725508	HIJXEWKOXQGKSZ-RUOLTODNSA-N	465.568	-1.063	30	1	JAEF	
CC=C(C=C=S)C(=O)O[C@@H]1[C@H](C)O[C@H]([C@]2(O)CC(=O)C(N)=C(C(=O)O)C2=O)[C@@H](O)[C@@H]1OC(C)=O	2356789122	CXGKAWWWDMKGDG-LFPNYEPWSA-N	497.478	-1.350	30	1	JAEF	
CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1	26952118	PSURXFJVXFLBIZ-SRIVXJBOSA-N	472.505	-1.246	30	1	JAEF	
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@](O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H](CC2=C(O)[C@@](O)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)C1=O	238809600	XPDZBYOXDOXYSL-ZSCPUASBSA-N	944.801	-3.850	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C(CO[C@@H]3OCC[C@@H](O)[C@@H]3O)[C@H]3[C@H]2[C@@H]2O[C@@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356538554	IMEGVKSWPUMUQL-SMDXAFKBSA-N	478.447	-4.098	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2O)C=C1[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	238763632	CIUGSLVDBAZXLJ-DIKJKDJJSA-N	497.413	-4.629	30	1	JAEF	
CC1=C(CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1=O	2356530123	DLZFGILSEBIZHZ-UDSJRIRHSA-N	492.518	-2.667	30	1	JAEF	
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@@H]1O	49019655	MVNGNTPHTCJUFE-HMECCHRJSA-N	481.447	-1.418	30	1	JAEF	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@@](=O)[C@@H]12)c1csc(N)n1	95613244	MMQXRUYUBYWTDP-QODOORBRSA-N	471.473	-1.607	30	1	JAEF	
C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	138872780	ZPCBYJQZZRLGIS-QQHVDITLSA-N	456.488	-1.982	30	1	JAEF	
COn1cc(C/C(=N\S(=O)(=O)O)SC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	238759077	OYYJOBIUXKENQW-OUBDDMNRSA-N	462.502	-1.023	30	1	JAEF	
C=C[C@@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@@H]1CC(=O)O	2356374409	VOYCGVJWILNBRL-FZXQSUIOSA-N	460.476	-1.290	30	1	JAEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356520090	ZPCBYJQZZRLGIS-TVIGASMMSA-N	456.488	-1.982	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O	2356343641	ROBBXUWFDJWPEM-RLAJWXCJSA-N	458.423	-1.806	30	1	JAEF	
C[S@@+](=O)(C[C@H](N)C(=O)O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842916	XXMQXWFVRILXEO-YCHAESEBSA-O	495.520	-4.092	30	1	JAEF	
CC(C)CC(=O)O[C@H]1OC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	100778967	CHSDMOZSQFIUGK-ISXKNFQGSA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
C[C@@H]1O[C@H](O[C@H]([C@H](O)C=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	2356306755	RHQPGSODOCTEJH-YXXOGNJMSA-N	472.443	-2.557	30	1	JAEF	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@H](OCC=O)[C@H](NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	2356831965	HYNRGMFOPBCTJM-XSMYOFGBSA-N	466.440	-4.886	30	1	JAEF	
CCCCCCCC(=O)N[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O	43100125	IFABYPAOZSRUCY-NYMASUJMSA-N	457.528	-1.301	30	1	JAEF	
C=C[C@](C)(CC/C=C(\C)CO)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	255207314	DPZKDTYWRPFLJI-GHMJROFKSA-N	464.508	-2.070	30	1	JAEF	
CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCF)c3csc(N)n3)CN2C1	26965107	MYWMPFVHCIPYEU-ZKJCPEAXSA-N	490.495	-1.296	30	1	JAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1C=CC1=CC=CN(CCO)C1	2356828613	IIZQTPJSRWGDNQ-UHAHWRFQSA-N	495.525	-1.061	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](N2C=NC3=C(N)NC=N[C@@H]32)[C@H](O)[C@@H]1O	38377612	SQDXXTAOGLOMRP-YXLKLBPXSA-N	479.541	-2.839	30	1	JAEF	in-vivo
O=C(OC[C@@]12O[C@H]1[C@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccc(O)c(O)c1	2356556476	BVBJSLWZAPVJKX-NAGOSQCFSA-N	498.437	-2.314	30	1	JAEF	
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1CC=C(C)CC1	2356471730	XRWDATSBHNHGKZ-ILLLMZQYSA-N	476.519	-2.070	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356696657	JSQKCXPOJUGOCX-BZPGHEPSSA-N	474.459	-2.876	30	1	JAEF	
C/C=C/C#CC#C[C@@H](O)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	95911829	DUYBDGOVGTYZNZ-NJUHCDHVSA-N	458.460	-3.398	30	1	JAEF	biogenic,in-vitro
CC#Cc1cn([C@@H]2C[C@@H](O)[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	169346218	OQZBPTMLBPHVIH-KHQFGBGNSA-N	492.163	-1.143	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@@H](O)[C@H]1O	253637697	JPBLSVNUKDDJAB-OESCQJDOSA-N	478.551	-6.577	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257376537	AINNVCLTLJOODL-VVMJOBSVSA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
CC1=C[C@H]2O[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	85967129	PUMXWMGECQIOGB-BSMMMHSVSA-N	458.460	-3.014	30	1	JAEF	in-man
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)O	96095039	DQBFZVFOKCEJMC-SRVKXCTJSA-N	462.577	-3.194	30	1	JAEF	in-vitro
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)C1=C[S@](=O)C(=N)N1	2356776357	GFGIATNWKVXGOW-QJVZMJMASA-N	471.473	-1.581	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(=C(N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	2356821212	FYDOORKXBWEKQM-LVCUWANOSA-N	460.439	-1.400	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12)c1ccc(O)c(O)c1	103885166	DBUOUVZMYWYRRI-KCPVQZAUSA-N	498.437	-2.314	30	1	JAEF	
N#C[C@H](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)c1ccccc1	1857624082	XUCIJNAGGSZNQT-OCCUBWKJSA-N	457.432	-3.108	30	1	JAEF	
C=CCNC(=O)O[C@@H]1C[C@](O)(C(=O)NCC(N)=O)C[C@@H](NC(=O)NC2CCCCC2)[C@H]1O	2356317788	SKWLDPMHRMCFLO-GIQLZXEWSA-N	455.512	-1.245	30	1	JAEF	
COc1ccc(C(=O)OC[C@@]2(O)[C@H]3O[C@H]3[C@@H]3C=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]32)cc1	2356723125	ZDQYDJKTKMJWEL-ASIMHOMOSA-N	496.465	-1.717	30	1	JAEF	
CS(=O)(=O)C[S@@](=O)C[S@](=O)C[S@@](=O)C[C@@H](/N=C(\O)CC[C@@H](N)C(=O)O)C(=O)O	13508382	YJXVNZXKWINDJO-LTCIAIGQSA-N	482.580	-2.249	30	1	JAEF	endogenous,in-man
C[C@@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O	31394240	LZMCAAGVMFMSKC-LYSANALISA-N	451.849	-1.754	30	1	JAEF	in-vitro
OC[C@@H]1O[C@](CO)(OC[C@@H]2O[C@](CO)(OC[C@@H]3O[C@]4(CO4)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	2356621650	LJBYJGZXIHCCPX-NOUJCOCOSA-N	486.423	-6.523	30	1	JAEF	
C=C[C@@](C)(CCC=C(C)CO)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	2356718709	DPZKDTYWRPFLJI-ZUMUTREBSA-N	464.508	-2.070	30	1	JAEF	
N#C[C@H](C[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)c1ccccc1	2356755953	GKCXGCQQCXLEAU-KTDJLCAJSA-N	455.460	-2.650	30	1	JAEF	
C=C(C)[C@H](O)Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(CO)cc(=O)c2c1O	2356762434	XSPWOFSAKVZGQN-RWFZIZCHSA-N	454.428	-1.351	30	1	JAEF	
CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O	40865449	UNFCTSFAVRYQNZ-ABHRYQDASA-N	476.600	-2.296	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@]2(C)[C@]12CO2	85849846	HUIYHYRPRGTYKA-AOBWGEQDSA-N	486.514	-1.622	30	1	JAEF	in-man
N#CCc1c[nH]c2cccc(O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	257724841	YWQNATCXFBWYHU-TXRLSDBSSA-N	496.469	-2.763	30	1	JAEF	endogenous,in-man
CO[C@@H]1[C@@H](CO)O[C@@H](OCC/C(C)=C/C(=O)N(O)CCC[C@@H](C(=O)O)[N+](C)(C)[O-])[C@@H](O)[C@H]1O	1911573584	ULEDEHYLSWPMNB-ZYTMQHFNSA-N	480.511	-1.181	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H](C#N)c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356629008	OJPOTPLCXUWMGI-AGTYPMJVSA-N	457.432	-2.375	30	1	JAEF	
CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356687591	TWGAMDGMZDWSAD-SENIGVPSSA-N	482.482	-1.242	30	1	JAEF	
C=CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1	26965061	HLJOMDAPUFKNDF-QOZWTWKZSA-N	484.516	-1.080	30	1	JAEF	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@@]1(CO)CO1	36413921	SCVCWUHUBWSKHS-ULXBLZNRSA-N	488.538	-3.300	30	1	JAEF	in-vitro
COC(=O)/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	40423111	ZATGFXDLJXXOBO-LBBGEYLISA-N	461.423	-1.234	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)c12	85860799	YWQNATCXFBWYHU-MNXWAMHUSA-N	496.469	-2.763	30	1	JAEF	in-man
C/C=C/C#CC#C[C@H](O)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	38232524	DUYBDGOVGTYZNZ-DOOOCGFBSA-N	458.460	-3.398	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)[C@@H]1[C@@H](O)[C@@H]1[C@H](C(=O)c3c(O)cccc3[C@@H]1CS)[C@H]2O	195166928	LMLAUSQWRJBWHY-YXUPYSKHSA-N	478.523	-1.273	30	1	JAEF	
N#C[C@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CO)c1ccccc1	2356625082	YZLOSXFCSIDECK-LHJPCUCQSA-N	457.432	-3.108	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	257401175	CXCRZTANOZWBHN-CGIKREEDSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CC=CC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356520089	ZPCBYJQZZRLGIS-GJQNZDIXSA-N	456.488	-1.982	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	2356824017	GRFAWUZMBBQEMX-MXMGFKSBSA-N	472.443	-2.921	30	1	JAEF	
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O	26266921	IKFWAILKZKPOLW-FHWLQOOXSA-N	499.576	-1.792	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1	86037918	VLKZOKSLKIEMBT-DWHPWSNTSA-N	458.460	-1.934	30	1	JAEF	in-man
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)[C@@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@H](CS)[C@H]3[C@H](O)[C@@H]12	169367000	LMLAUSQWRJBWHY-RVJJHFKKSA-N	478.523	-1.273	30	1	JAEF	
C=C1c2c(Cl)ccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	169693482	YKYBWGJKLYMCFI-LRNVQXOGSA-N	476.869	-1.038	30	1	JAEF	
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)cc2)C1=O	195487531	PACJEKLQHDYZPF-VBKXOSSMSA-N	458.449	-3.091	30	1	JAEF	
CCCCS(=O)(=O)N[C@H](CNC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O	29477211	XGQDDTYGGROBPX-WDEREUQCSA-N	463.517	-2.751	30	1	JAEF	
O=C(OCCCC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=[N+]([O-])S(=O)(=O)O)c1ccccc1	2356475683	METJHQSSTBDXSX-QVXJJGPISA-N	481.501	-1.132	30	1	JAEF	
O=C(C=Cc1ccccc1)O[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356756913	BSYHSWKTXMTFNF-ZZUKBGPCSA-N	492.477	-1.326	30	1	JAEF	
CCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C)C(=O)O	26484012	OXXFEJARYABMAY-XUXIUFHCSA-N	472.543	-1.318	30	1	JAEF	
C[C@H]1c2cccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	169719844	NJDYMGLCQQPMJN-KPSIZLHUSA-O	459.475	-1.457	30	1	JAEF	
O=C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)[C@@H](O)COC(=O)c1cc(O)c(O)c(O)c1	238784942	NKUMECHNWXWONJ-DACLVMHWSA-N	484.366	-1.416	30	1	JAEF	
COC1=C(N[C@H](CO)C(=O)O)C[C@](O)(CO)CC1=NCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356855882	RUEKEQPTPAGXDH-XVEFMJFPSA-N	494.450	-4.819	30	1	JAEF	
CCN(CC)/C(CCO[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)=N/S(C)(=O)=O	71316587	CHGAZHOOUFVIJS-DVTYEUIRSA-N	495.551	-1.952	30	1	JAEF	
C[S@@+](=O)(CCN)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377845072	BCUGFLFNIATCJH-LNQXICSJSA-O	452.410	-2.263	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@@H]2[C@@H]3OC=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356706296	AWKRVVGAVDYMNU-GLJAKTADSA-N	480.466	-1.190	30	1	JAEF	
Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@H](CCCCN=C(N)N)C1)C(=O)O	28008507	MGEHYKCMVRSSIK-YPMHNXCESA-N	473.512	-1.272	30	1	JAEF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@@H](O)[C@@H]1O	29234614	SODZZEVQQQTQCC-GXYOHSSGSA-N	451.443	-1.338	30	1	JAEF	
COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1	169330374	GGRKFHNLPWCRFM-JQFCIGGWSA-N	485.563	-1.062	30	1	JAEF	
C[C@H]1[C@H](NC(=O)/C(=N\OCC2=CC(=O)C(=O)CN2O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	299841483	AGUBHCREMOPIQB-DLRIENLKSA-N	488.460	-2.309	30	1	JAEF	investigational
CCCCCCS(=O)(=O)OC[C@H]1O[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O	45372945	DEJWKFSFAMEEIQ-ROHXPCBUSA-N	488.341	-1.053	30	1	JAEF	
N=C(NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)NO)N[N+](=O)[O-]	45365175	ZMCGGHHKSIJWIL-JYJNAYRXSA-N	494.509	-1.752	30	1	JAEF	
C=C1c2c(Cl)ccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	100382553	YKYBWGJKLYMCFI-RBIMATMQSA-N	476.869	-1.038	30	1	JAEF	
CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCN=C(N)N	13780052	IDTGIVSZMCVQCC-GUYCJALGSA-N	472.543	-1.146	30	1	JAEF	
COc1ccc2c(c1O)[C@@]13CCN[C@@H](C2)[C@@H]1C=C(O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)C3	2356678444	HAHHANQROYCHDS-IBGFYDNQSA-N	477.466	-1.062	30	1	JAEF	
CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC=O)C(=O)N[C@H](C)C(=O)N[C@@H](C=O)CC(=O)O	27075168	MFPYHOBGSVPOTQ-LRCYWBKYSA-N	478.502	-1.147	30	1	JAEF	
N#C[C@@H](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)c1ccccc1	85487363	XUCIJNAGGSZNQT-LFJIKRSHSA-N	457.432	-3.108	30	1	JAEF	biogenic,in-vitro
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(N[C@@H](CCN=C(N)N)C(=O)O)=C(C)C1=O)[C@@H]2COC(N)=O	169360226	CULMDSJQHIJSBM-DTEHMOLFSA-N	477.478	-2.904	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)CC(=O)N[C@@]1(C(=O)O)[C@@H](O)C[C@@H]2C(C(N)=O)=CN(C)C[C@H]21	83921624	HDXFGBFIEQUETL-ALIXXEETSA-N	489.551	-2.103	30	1	JAEF	in-vitro
O=C(O)C/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21	103131492	NLTQTGVMJUYFJG-UCCSUSDKSA-N	475.450	-1.200	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356567898	CIUGSLVDBAZXLJ-CYYXROCQSA-N	497.413	-4.216	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100780173	UXVKRHYINVOVAM-LWZQXIORSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CS(=O)(=O)C[S@](=O)C[S@](=O)C[S@@](=O)C[C@@H](/N=C(\O)CC[C@@H](N)C(=O)O)C(=O)O	13508384	YJXVNZXKWINDJO-ZIWFAPKBSA-N	482.580	-2.249	30	1	JAEF	endogenous,in-man
C=C(C)C(=O)O[C@H]1CC=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238772661	UZXGNYNJHUUTOS-URZGTWQNSA-N	494.493	-1.076	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	257724830	YWQNATCXFBWYHU-BELDJIDHSA-N	496.469	-2.763	30	1	JAEF	endogenous,in-man
O=S(=O)(O)/[N+]([O-])=C(\Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	263636115	CPWJYACJHRLMJJ-VTKLKZDASA-N	464.474	-1.339	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356468975	WXQNHYCVTYUIEE-XCTMESBRSA-N	488.486	-2.573	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	2356426106	PUMXWMGECQIOGB-ZLEOYJEGSA-N	458.460	-3.014	30	1	JAEF	
COC1=C(N[C@@H](CCC(=O)O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@](O)(CO)CC1=O	2356644572	LELNPYJXQDAQQF-OLUQFVBJSA-N	465.452	-3.430	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238754481	CIUGSLVDBAZXLJ-JYCNGWANSA-N	497.413	-4.629	30	1	JAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H](CCN=C(N)N)C(=O)O)C3=O)N1C[C@H]1N[C@H]12	169360225	CULMDSJQHIJSBM-RFYPIOMHSA-N	477.478	-2.904	30	1	JAEF	
COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	255274717	WAYNIXHIORQRDI-YKICPBQQSA-N	480.466	-1.344	30	1	JAEF	
NC[C@@H](O)c1ccccc1B1O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1	263620825	OAWUMYUYHVLZRY-AJKMGBEJSA-N	492.194	-1.413	30	1	JAEF	in-vitro
N#CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356632499	DIIVKJDOVFLCTL-XSBSSNGYSA-N	457.432	-3.244	30	1	JAEF	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C[S@@](=O)CC#N)[C@H]2SC1	169314409	CCHLKVPKEFAGAX-BCMBETRKSA-N	457.519	-1.687	30	1	JAEF	
CCCCCCCCS[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	100053494	JHBBNAKIOKQRJS-WFFSHHRASA-N	470.581	-1.296	30	1	JAEF	
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/OC[C@@H](O)[C@@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@@H]4O)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	169355808	HSVHZOUHWRBQPE-BTSAYPRYSA-N	498.529	-1.270	30	1	JAEF	
COc1ccccc1CCC(=O)N/C(N)=N/[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O	205922597	RRPDLAVRBIOISO-WHHUABKHSA-N	494.501	-1.987	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238761878	BJXGYGPBNHMYHC-NEIRKIJQSA-N	497.413	-4.629	30	1	JAEF	
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@](O)([C@H]2O[C@H](O)[C@@H](O)[C@H](CO)[C@H]2O)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O	238809315	POICTYYVCWBWIZ-QDMDWNJVSA-N	612.537	-4.198	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@H](CCN=C(N)N)C(=O)O)C3=O)N1C[C@@H]1N[C@@H]12	253849663	CULMDSJQHIJSBM-ZKDCCQNUSA-N	477.478	-2.904	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	253986473	IWVCMVBTMGNXQD-KVGRPJDPSA-N	460.439	-1.244	30	1	JAEF	
C=CC=C(C=C)C=CC(=O)O[C@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356707900	APDCSTYYKSBVJD-DCZCHFLPSA-N	494.493	-1.185	30	1	JAEF	
CCCCS(=O)(=O)N[C@@H](CNC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O	29477207	XGQDDTYGGROBPX-QWRGUYRKSA-N	463.517	-2.751	30	1	JAEF	
CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356467415	PKTOHQWFHRKNMN-FRRNGBHQSA-N	468.496	-2.486	30	1	JAEF	
CCC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O	2356857438	SINCJNBYACIRLH-WBADGQHESA-N	472.450	-1.652	30	1	JAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@H]12	169310764	BDACCILZDYMPAW-PPJRXFIBSA-N	479.534	-1.503	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27561030	UXBBHVLOFHSZJG-RNFDAIKLSA-N	457.527	-1.535	30	1	JAEF	
CC#CCOc1ccc(S(=O)(=O)CNC[C@H](C(=O)NO)N2CCN(S(C)(=O)=O)CC2)cc1	144436694	LVXSNFPFOJZOFN-GOSISDBHSA-N	488.588	-1.139	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356690398	VPVSUGIBHPCFFL-QBGWNPGGSA-N	474.459	-2.616	30	1	JAEF	
CC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	2356507900	KCHIICSPISZNAW-NKBOLECVSA-N	470.471	-3.234	30	1	JAEF	
C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356527252	ALVMZPOEMHZVLK-BLDNNGQRSA-N	464.508	-2.236	30	1	JAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@H]12	169310762	BDACCILZDYMPAW-UDRCLYIESA-N	479.534	-1.503	30	1	JAEF	
O=C(OCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356781802	JKHKWVKBTQLCQP-CKTDYHTKSA-N	467.474	-1.101	30	1	JAEF	
COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O)[C@H](O)[C@@H](C(C)=O)C(=O)[C@@]1(O)C3=O	2356792989	KDWSSRMAFSHVME-HEXXGFMTSA-N	460.391	-1.679	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C\c1ccc[n+](CC(=O)O)c1	238781333	BSOLHSZWRMTETL-OZJXBDMOSA-O	494.473	-1.368	30	1	JAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1	13825439	ADWALAFAWLVLGC-IRXDYDNUSA-N	491.549	-2.021	30	1	JAEF	
Cc1ccccc1OC[C@H](O)COC(=O)CCC(=O)/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	28650803	HBZWTNGPHZDXQT-LUIZBLFHSA-N	470.471	-1.043	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	2356674050	SFQLDKSMEHBZRN-SAZHQNHGSA-N	474.459	-3.228	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccc(O)cc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85860559	KSAPVDOWZWODPA-KZHXHCMSSA-N	455.463	-1.518	30	1	JAEF	in-man
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1	2356509956	ISXAZEDCLUFTLP-AGTFUWFBSA-N	473.431	-3.402	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257445896	ILRMEXURGOFHMQ-QEKIFNHNSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
CC[C@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)C[C@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	2356785301	SFNPKJAVSVEQDC-WQEBOYJBSA-N	460.476	-1.602	30	1	JAEF	
CCC(=O)O[C@H](C)O/C(O)=N/C(=N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](OC)[C@H](O)CO)[C@@H]1NC(C)=O	13973954	DFYYDBHFJORXJG-XZKWHVPCSA-N	490.466	-1.651	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052370	ILRMEXURGOFHMQ-YZJKANOSSA-N	481.567	-1.353	30	1	JAEF	in-man
COn1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2ccccc21	2356449514	PKKMITFKYRCCOL-LBWNCTQTSA-N	478.501	-1.092	30	1	JAEF	
C=CCc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)OCO2	138966113	YTVHEBFGELBKBL-HDFKWLCWSA-N	472.443	-2.214	30	1	JAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	100826873	YGHHWSRCTPQFFC-IZGIDFEHSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
CC(=O)O[C@H]1[C@@H](O)C2=C(C(NN)=c3c(O)c4c(c(O)c32)=CC=CC4=O)[C@@H](OC(C)=O)[C@@]1(C)O	2356818990	DYDCWAWHCFTRLT-LNRXMEIDSA-N	458.423	-2.042	30	1	JAEF	
O=C(O[C@@H]1[C@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1	255272370	UXSACQOOWZMGSE-XILJYKMRSA-N	482.438	-2.020	30	1	JAEF	
N[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3OC[C@H](O)[C@@H](NCC=O)[C@H]3O)[C@H](N)C[C@H]2N)O[C@H](CO)[C@@H](O)[C@H]1O	255287987	ZWVPTGABBJCAJU-FMPZWSQGSA-N	496.514	-6.823	30	1	JAEF	
C=C(C)[C@@H](O)Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(CO)cc(=O)c2c1O	2356762433	XSPWOFSAKVZGQN-KEWGJKPHSA-N	454.428	-1.351	30	1	JAEF	
Nc1ccccc1/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	28567172	NCXSMTGXTNNIKQ-CNEMSGBDSA-N	465.448	-1.124	30	1	JAEF	
O=C[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@H](O)[C@@H](O)CO	17259260	JYJNKJHPALROCD-NIJZGISVSA-N	482.350	-1.435	30	1	JAEF	
N#Cc1ccc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c2c1	587227404	LXLSRVHLGMSBDN-UHFFFAOYSA-N	457.451	-3.526	30	1	JAEF	
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)[C@H](O)CCN[C@@H](O)CCN	2356786438	ARKABZMFVMPBBT-MJGOQNOKSA-N	492.618	-1.375	30	1	JAEF	
C#Cc1nc(N)c2ncn([C@H]3O[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]3O)c2n1	49000092	SSGGLIACHXJUIJ-GUJGRJQMSA-N	483.507	-1.400	30	1	JAEF	
Nc1nc(=O)c2ncn(CCN(CCN(CC=O)CCP(=O)(O)O)CCP(=O)(O)O)c2[nH]1	230498425	UVQNMNMHDDJCKT-UHFFFAOYSA-N	495.370	-2.140	30	1	JAEF	in-vitro
N#CCc1c[nH]c2cccc(O[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	2356466263	YWQNATCXFBWYHU-KRUVOBHFSA-N	496.469	-2.763	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O1	100778822	CXCRZTANOZWBHN-SUWXAUDJSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CC1=C[C@H]2O[C@H]3[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	100828595	PUMXWMGECQIOGB-YNIHBERDSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CSc2ccccc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205922544	KWCILRLTNIVIJX-NYMASUJMSA-N	482.515	-1.836	30	1	JAEF	
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H](O)CO	2356330844	VMUAPFBVKYTMFJ-USJZOSNVSA-N	484.366	-1.416	30	1	JAEF	
C=C[C@@](C)(O)CCC=C(C)CO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356437755	GYCCKIFAOQLGEO-ANGJRMEVSA-N	464.508	-2.069	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@@H]([C@H](C)Nc2cc(NC(=O)[C@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)C1=O	100902975	VFGPWDUXHHCUTO-ROESVUNYSA-N	495.441	-1.829	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	105559593	BJXGYGPBNHMYHC-OUQWAYPWSA-N	497.413	-4.629	30	1	JAEF	
O=C(O)[C@H]1C[C@]23C[C@](O)(O1)C(=O)C=C2c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O3	238732422	KVCDMLSZBATQNF-SYXKJWJVSA-N	466.395	-2.043	30	1	JAEF	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@@H]1O	49016768	BUAZXZGGMUEXRD-MMPOEDRJSA-N	467.416	-1.289	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OCC[C@@H]12)c1ccc(O)cc1	2356599188	QDTCMYWFUPXQPA-NBDPQHBFSA-N	484.454	-2.144	30	1	JAEF	
COc1cccc2[nH]cc(C/C(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=[N+](\[O-])S(=O)(=O)O)c12	263636185	DGPVLVPISFVULN-DUEWTFKJSA-N	478.501	-1.036	30	1	JAEF	
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)CO	2356330845	VMUAPFBVKYTMFJ-ZZCKCESHSA-N	484.366	-1.416	30	1	JAEF	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@]12O[C@@](CO)(CC[C@@H]1O)[C@H](O)[C@H](O)[C@H]2O	2356482959	CMFQFGRIXPQUPV-FEEWFYMFSA-N	458.460	-1.537	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356542777	FDAQJXACAULHIV-GWQWNWSBSA-N	472.487	-1.546	30	1	JAEF	
COc1cc(CC#N)ccc1O[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	2356683626	AQZGCBZHOHPZPO-IWWCPIKWSA-N	487.458	-3.236	30	1	JAEF	
NC[C@@H]1CC[C@H](N)[C@H](O[C@H]2[C@@H](O)[C@@H]([C@@H]3O[C@H](CO)[C@H](O)[C@H](N)[C@H]3O)[C@@H](N=C(N)N)C[C@H]2N)O1	253638717	OWMQCKYHAPXHMI-TXLVQEQNSA-N	477.563	-5.678	30	1	JAEF	
C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255206168	DKDROENXDOYZAS-MYTAREJTSA-N	472.487	-3.010	30	1	JAEF	
N[C@H]1C[C@@H](N)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](NCC=O)[C@@H]1O	2356408280	ZWVPTGABBJCAJU-AHDJHOFDSA-N	496.514	-6.823	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C[C@@](SCCCCCCS)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	103233527	NJRKSIWMBYULBW-JIOXDANUSA-N	482.625	-1.150	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257504737	OOGAQHVYHLPICD-YOBWZBBDSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
C=C1CC[C@H]2[C@@H]1[C@@]13OC[C@@]2(O)C=CC1=C(CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O3	2356733694	PIBJAPSKIWUIOI-BPDBNSKVSA-N	452.456	-1.344	30	1	JAEF	
CNCC(=O)N(C)[C@H]1[C@@H](/N=C2\N[C@H]3C(=O)NC[C@@H](O)[C@@H]3N2)O[C@@H](CO)[C@@H](OC(N)=O)[C@H]1O	60079078	UVPMSKRAZBXYRJ-IXMPBWGOSA-N	459.460	-5.649	30	1	JAEF	in-vitro
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	2356379094	HUIYHYRPRGTYKA-WECMNXJRSA-N	486.514	-1.622	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356468974	WXQNHYCVTYUIEE-TUNKOYTRSA-N	488.486	-2.573	30	1	JAEF	
N#Cc1cn([C@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c2ncnc(N)c12	2356663893	ZUGZJAKWUOWKAA-ZKWDJESKSA-N	453.408	-3.679	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	13783399	IWVCMVBTMGNXQD-CEZCYPPHSA-N	460.439	-1.244	30	1	JAEF	
NOC(=O)CC[C@H](N)[C@H](S)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	40718912	AYYZOTZKOLYQBT-ZJOBFFGXSA-N	484.531	-1.029	30	1	JAEF	
COC(=O)C[C@]1(O)[C@H]2C(Oc3c(O)cc(O)cc3O)=CC(=O)[C@@]1(O)CC(=O)[C@]2(O)C(=O)OC	2356797354	NVERXAOGYZDKLX-BTHPGYMESA-N	468.367	-1.833	30	1	JAEF	
CSCC[C@@H](N)/C(O)=N/S(=O)(=O)OC[C@@H]1O[C@@H](N2C=NC3=C(N)NC=N[C@H]32)[C@H](O)[C@H]1O	53683530	SQDXXTAOGLOMRP-JJWYTCDVSA-N	479.541	-2.839	30	1	JAEF	in-vivo
CCCCCCCCCC(=O)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	238760248	SENPLSDUUIDSNA-WOBGRXBASA-N	496.550	-1.706	30	1	JAEF	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@]1(CO)O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)CC	2356374411	VOYCGVJWILNBRL-PGNWJDBASA-N	460.476	-1.290	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356382120	NHLOTBBTMHHKBT-ZDKLVFSISA-N	486.470	-1.826	30	1	JAEF	
CC(=O)O[C@H]1[C@@H](O)C2=C(C(NN)=c3c(O)c4c(c(O)c32)=CC=CC4=O)[C@@H](OC(C)=O)[C@]1(C)O	2356818991	DYDCWAWHCFTRLT-LRSLUSHPSA-N	458.423	-2.042	30	1	JAEF	
CCC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@@H](OC(C)=O)[C@@]1(C)O	2356857435	SINCJNBYACIRLH-AFXVXQJMSA-N	472.450	-1.652	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@@H]1O	49019974	SABYITLYKSVAAD-YRZLHWLASA-N	466.432	-1.001	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@]2(C)[C@]12CO2	85849850	HUIYHYRPRGTYKA-NBSAVTCASA-N	486.514	-1.622	30	1	JAEF	in-man
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1	2356509957	ISXAZEDCLUFTLP-FJOTULKTSA-N	473.431	-3.402	30	1	JAEF	
O=C[C@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H](O)COC(=O)c1cc(O)c(O)c(O)c1	33902604	STINYPFJROKCKD-VHFSOBRXSA-N	484.366	-1.414	30	1	JAEF	biogenic
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257376538	AINNVCLTLJOODL-ZKEGZGLESA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	94437830	LLLQOXKKJGDQQF-DDUBEUKQSA-N	454.513	-2.012	30	1	JAEF	in-vitro,metabolite
COC1=C(N[C@H](CCC(N)=O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@](O)(CO)CC1=O	2356614368	QZRLOEMSFJRXLA-QKCWLHGTSA-N	464.468	-4.029	30	1	JAEF	
CCCCCCCCO[C@@H]1O[C@@H]([C@H](O)CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	653719085	ISPFZDJTSSDNOG-KYDCSHBKSA-N	454.513	-2.012	30	1	JAEF	
CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2356467416	PKTOHQWFHRKNMN-NZHBEVBWSA-N	468.496	-2.486	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	14589793	VLKZOKSLKIEMBT-UEUOENBGSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
N#C[C@H](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)c1ccc(O)cc1	85860459	FPYKJQSRWXKDRY-KUHWDPJSSA-N	473.431	-3.402	30	1	JAEF	in-man
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H]1CC=C(C)CC1	95912865	XRWDATSBHNHGKZ-RPHXXGGGSA-N	476.519	-2.070	30	1	JAEF	biogenic,in-vitro
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](O)CO	2356330840	VMUAPFBVKYTMFJ-BODMPHMZSA-N	484.366	-1.416	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356635498	ZTGXAUYTWLORRH-XMGFHQCDSA-N	474.459	-2.227	30	1	JAEF	
C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc[nH]c4=CO3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@@H]1CC(=O)O	2356476114	AZOFBQYBFWMOCG-JENCJWRJSA-N	491.493	-1.477	30	1	JAEF	
OC[C@@H]1O[C@](CO)(OC[C@@H]2O[C@](CO)(OC[C@@H]3O[C@]4(CO4)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	2356621647	LJBYJGZXIHCCPX-ARRPVYKXSA-N	486.423	-6.523	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@@H]1CO[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	255261936	QZPVSTDMMLQZNZ-QRAPPIIHSA-N	492.518	-2.811	30	1	JAEF	
C=C[C@H](CCCCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356542738	DPBPIQZVUPQHCO-IWEPJNHASA-N	468.496	-3.266	30	1	JAEF	
C=C(C(=O)OC)[C@H]1CC[C@@]2(C)[C@@H](O)CC[C@](O)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]1O	2356664043	DZHUNUYNXHZANA-WLXJXVBKSA-N	476.519	-2.189	30	1	JAEF	
CC(=O)N[C@@H](CS)C(=O)N[C@H]1[C@@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4097242	MQBCDKMPXVYCGO-MGQAWMCHSA-N	486.496	-6.452	30	1	JAEF	in-vitro
CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1	1772614118	FEGYHEVSNQQFMD-PQQLAPNWSA-N	480.481	-1.476	30	1	JAEF	
C=C[C@@](C)(O)CCC=C(C)CO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356437758	GYCCKIFAOQLGEO-PFGMPMPSSA-N	464.508	-2.069	30	1	JAEF	
O=S(=O)(O)ON=C(C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356285438	KSAPVDOWZWODPA-UBRACPCVSA-N	455.463	-1.518	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@@H]3OC=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2356706297	AWKRVVGAVDYMNU-HQPCRLALSA-N	480.466	-1.190	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27558951	XAYLLDRUDUIGHS-FBHFSLSBSA-N	456.543	-2.134	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@@H]1O	2356545724	XXKIOEWKOLIUDE-FWVHNROJSA-N	482.350	-1.435	30	1	JAEF	
CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238760237	PKTOHQWFHRKNMN-UIBCBTHOSA-N	468.496	-2.486	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14455449	KSAPVDOWZWODPA-SXOPWVKTSA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@]1(CO)CO1	36413920	SCVCWUHUBWSKHS-NATYDKJISA-N	488.538	-3.300	30	1	JAEF	in-vitro
CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=NOC[C@H](O)[C@@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@@H]4O)C[C@H](O)[C@H](O)[C@H]32)C1=O	254045346	HSVHZOUHWRBQPE-VRZZEGNBSA-N	498.529	-1.270	30	1	JAEF	
OCc1cc([C@H](O)[C@H](CC#Cc2ccc(O)c(O)c2)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356740947	YOOSKCNZVNLNNM-AUHDUZGSSA-N	492.477	-1.044	30	1	JAEF	
COc1ccc([C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	2356781490	IRKKMCNILIZYAG-JLXHVGBVSA-N	469.490	-1.215	30	1	JAEF	
N#C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	85909281	YGHHWSRCTPQFFC-HKIVFVRMSA-N	457.432	-3.108	30	1	JAEF	in-man
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@H]1O	40934602	MVNGNTPHTCJUFE-UBEDBUPSSA-N	481.447	-1.418	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	100823895	HUIYHYRPRGTYKA-DKRKHWMKSA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
C[C@H]1O[C@@]1(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)C(C)(C)O	2356384070	AMWMZTUSKRJAEO-AWASRYRQSA-N	454.469	-3.414	30	1	JAEF	
C=C[C@H](CCCCC)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	2356420963	SSIWNCYQUXTPDX-WYWCTQQKSA-N	452.497	-2.238	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	257660574	YFKTUCLAEHYWLL-IBRHTVNWSA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
CC1=C(OC[C@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1=O	2356340652	UQULOIOFRKDAGP-UHUMVXGASA-N	492.518	-2.667	30	1	JAEF	
CC(=CO[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)[C@@H]1CC[C@H](C)[C@@H]1C=O	2356456357	AODUJYFIWCUBMU-AIVASJOASA-N	492.518	-2.608	30	1	JAEF	
CC1=CC(=O)c2c(O[C@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)ccc(O)c2C1=O	2356529252	ZJUHWPBNDMEZKC-UUSPCWCDSA-N	498.437	-2.641	30	1	JAEF	
C=C[C@H](CCCCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356542736	DPBPIQZVUPQHCO-IKYONRDCSA-N	468.496	-3.266	30	1	JAEF	
CO/N=C(\C(=O)N[C@H]1CN2CC(Sc3nnnn3C)=C(C(=O)O)N2C1=O)c1csc(N)n1	29229212	HJYBBFJMBFYDRS-YSORSLTHSA-N	480.492	-1.755	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)NOC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49116331	IDNRQFLMXVACJA-ZYGBAOOYSA-N	474.500	-1.876	30	1	JAEF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](CC(N)=O)c4)C3)[C@H](C)[C@H]12	29211965	ZMLFVSLVHOLPIZ-HQRPNPQYSA-O	464.568	-1.042	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)OC=C[C@@H]12)c1ccc(O)c(O)c1	1857623753	DBUOUVZMYWYRRI-ZIBQOVEMSA-N	498.437	-2.314	30	1	JAEF	
CC(=O)O[C@H]1[C@H]2OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]([C@@]23C)[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]12	95909258	QGZUZAVJOCTPSJ-DZOXXQDRSA-N	454.472	-1.545	30	1	JAEF	biogenic,in-vitro
C[C@@]12O[C@H]1[C@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)C=Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356427112	ORLYRCMBFVQMPC-ARGVFRIBSA-N	492.477	-1.184	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CCc2ccc(N)cc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205925566	AYLNWNUBPQROEO-RMIBSVFLSA-N	479.490	-2.413	30	1	JAEF	
NC[C@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N=C(N)N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1	169350974	OWMQCKYHAPXHMI-KVFITPCBSA-N	477.563	-5.678	30	1	JAEF	
C[C@@](CCN1Cc2cc(C#CC#CCNS(C)(=O)=O)cn2C1=O)(C(=O)NO)S(C)(=O)=O	1857552958	ZMINVWIIEVWCDZ-GOSISDBHSA-N	470.529	-1.125	30	1	JAEF	
COn1cc(CC(=NS(=O)(=O)O)SC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)c2ccccc21	2356411425	OYYJOBIUXKENQW-HCVDEJBSSA-N	462.502	-1.023	30	1	JAEF	
CC1=C(OC[C@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)CCC1=O	2356340651	UQULOIOFRKDAGP-RTBJYZFLSA-N	492.518	-2.667	30	1	JAEF	
Cn1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCN=C(N)N)C2)C(=O)O)n1	28006222	HLYPERMHFZZNAR-PWSUYJOCSA-N	458.501	-2.144	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)O)C2	299804898	OZFQQBFROBHSGE-GLBINXAQSA-N	499.525	-3.732	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356586193	PCNDZKRTANOUCK-YLWSIBBNSA-N	458.460	-1.933	30	1	JAEF	
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356588842	JNPXCTROEJQHKD-BGZPDJPKSA-N	490.458	-3.127	30	1	JAEF	
COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	13550565	PKKMITFKYRCCOL-JMZFCNQTSA-N	478.501	-1.092	30	1	JAEF	in-vitro
C=C[C@@]1(C)CC[C@@]2(O[C@H]3[C@@H](O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)OC2(C)C)O1	255209223	FHYVNRBROJQTMP-SVASFGNUSA-N	492.518	-2.105	30	1	JAEF	
C[C@H]1O[C@@]1(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)C(C)(C)O	2356384077	AMWMZTUSKRJAEO-VWNSYDGBSA-N	454.469	-3.414	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	2356644838	VEHNETVJRDZYOL-NZNQWUEYSA-N	455.463	-1.391	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccc(O)cc1)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14455451	KSAPVDOWZWODPA-FZCJVEIXSA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
C=C[C@@](C)(CCC=C(C)CO)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	2356544042	AERYFVMMYBNMCL-FYWADDKXSA-N	464.508	-2.069	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	2356600965	FPYKJQSRWXKDRY-NUJYIJETSA-N	473.431	-3.402	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356567901	CIUGSLVDBAZXLJ-LVARIGDDSA-N	497.413	-4.216	30	1	JAEF	
CCCCCCCCCC(=O)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	2356516293	SENPLSDUUIDSNA-KLROIRJUSA-N	496.550	-1.706	30	1	JAEF	
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356588843	JNPXCTROEJQHKD-HPYWSUNJSA-N	490.458	-3.127	30	1	JAEF	
COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O)[C@H](O)[C@@H](C(C)=O)C(=O)[C@]1(O)C3=O	2356792988	KDWSSRMAFSHVME-BFIPTPOASA-N	460.391	-1.679	30	1	JAEF	
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O	13671614	ZMZRKOASUWINDA-VEABSNGSSA-N	460.440	-2.563	30	1	JAEF	
O=C[C@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)COC(=O)c1cc(O)c(O)c(O)c1	33902606	STINYPFJROKCKD-NQYLQCIDSA-N	484.366	-1.414	30	1	JAEF	biogenic
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@](=O)[C@@H]12)c1csc(N)n1	40163273	MMQXRUYUBYWTDP-BTTKIEGQSA-N	471.473	-1.607	30	1	JAEF	
CC1=C(OC[C@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1=O	2356340650	UQULOIOFRKDAGP-QFPRWPJXSA-N	492.518	-2.667	30	1	JAEF	
N=C(O)OC[C@@H]1[C@@H](NC(=O)C(=NOCC(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O	2356698904	UIMOJFJSJSIGLV-SVGQVSJJSA-N	466.410	-2.631	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)N1[C@@H]2CC[C@@H]1[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2	169331400	OZFQQBFROBHSGE-PMMQCXHCSA-N	499.525	-3.732	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1OC	2356506541	MFHPGRSZZURBST-QNOGJNQQSA-N	499.516	-1.079	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257419251	FSCNUJMKSQHQSY-HNKPBYSASA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
CCCCCCC[C@H](O)C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	15605709	IMFJFQAURAFEAH-WQLBBOJASA-N	454.513	-2.276	30	1	JAEF	in-vitro
NC(N)=NCCC[C@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@H]1O	253637688	JPBLSVNUKDDJAB-IAKZASEMSA-N	478.551	-6.577	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356411159	XYRLILRULOZPBI-DXNRTYHRSA-N	472.443	-2.213	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=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	169332177	JPBLSVNUKDDJAB-WINJFEJZSA-N	478.551	-6.577	30	1	JAEF	
CC(C)C[C@H](N)/C(O)=N/S(=O)(=O)CC(=O)N[C@@]1(C(=O)O)[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	13839763	YABWOCJHKKFQIN-PQFXGCPVSA-N	489.551	-2.103	30	1	JAEF	
COCCN(CC(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)OCCO2	28755476	JSYDATVLSRQWAZ-AWEZNQCLSA-N	487.535	-1.282	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@H]3[C@](O)(CO)[C@H]12	257395342	CHSDMOZSQFIUGK-HJQIJKETSA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	2356572183	RJPLGQRRNXUSQI-RUBKHGGRSA-N	473.431	-3.754	30	1	JAEF	
NC(N)=NCCC[C@@H](N)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2	26580162	OZFQQBFROBHSGE-KYTCRMMBSA-N	499.525	-3.732	30	1	JAEF	
CC1=C(OC[C@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O	2356340649	UQULOIOFRKDAGP-BKBVMMOFSA-N	492.518	-2.667	30	1	JAEF	
COc1cc(CC#N)ccc1O[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	2356683624	AQZGCBZHOHPZPO-FRJUUNBCSA-N	487.458	-3.236	30	1	JAEF	
N#C[C@H](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)c1ccccc1	8217500	XUCIJNAGGSZNQT-SDUZFPEHSA-N	457.432	-3.108	30	1	JAEF	in-vitro
CCCCCCC[C@H](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)C(=O)O	169622871	MMMJHIANFCEHGC-NLWQKVKVSA-N	498.522	-2.559	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C\c1ccc[n+](CCO)c1	238784114	FNYPZWBJPFEVFN-DIQRZGQWSA-O	480.490	-1.461	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)O)C2	299804900	OZFQQBFROBHSGE-JAYDOHCTSA-N	499.525	-3.732	30	1	JAEF	
C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12	523041820	IOJDTSXILUNAAJ-SHWZDFAISA-N	480.466	-1.322	30	1	JAEF	biogenic
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C/c1ccc[n+](CCO)c1	82152696	FNYPZWBJPFEVFN-YLCGFITOSA-O	480.490	-1.461	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1	86037912	VLKZOKSLKIEMBT-MHVKVONUSA-N	458.460	-1.934	30	1	JAEF	in-man
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O1	100778820	CXCRZTANOZWBHN-COFHCHBMSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
C=C[C@H](CCCCC)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	2356420961	SSIWNCYQUXTPDX-RUBKHGGRSA-N	452.497	-2.238	30	1	JAEF	
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)[C@H](O)COC(=O)c1cc(O)c(O)c(O)c1	2356481362	NKUMECHNWXWONJ-BODMPHMZSA-N	484.366	-1.416	30	1	JAEF	
C[C@H](c1ccc(O)cn1)[C@H](C)[C@@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@@H](O)[C@H]1O	888075712	MUYOCJNYLOJXQK-GYMKHRLWSA-N	492.485	-1.815	30	1	JAEF	
C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc[nH]c4=CO3)[C@H](O)[C@@H]2O)CC=C(C(=O)OC)[C@@H]1CC(=O)O	2356476112	AZOFBQYBFWMOCG-HXTCORSESA-N	491.493	-1.477	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@@H](C(=O)O)[C@@H]1C(=O)O	27617128	HUWSZNZAROKDRZ-HKLHZYFVSA-N	483.565	-1.193	30	1	JAEF	
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O1	64633936	VESXMBVWQITJIA-XRXFFOJZSA-N	498.434	-4.497	30	1	JAEF	in-vitro
C[C@@H]1NC(=O)[C@H]2[C@H](O)CCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O	238765479	NZFQDHZWYOBUCF-SYMNZTDFSA-N	452.508	-1.626	30	1	JAEF	
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C	28638719	YDZWSFCTFNIMCU-YWDSYVAPSA-N	488.450	-2.776	30	1	JAEF	in-vivo
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O	56875119	ROBBXUWFDJWPEM-VIWJHOEESA-N	458.423	-1.806	30	1	JAEF	in-vitro
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257504735	OOGAQHVYHLPICD-OBPUCNHZSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
CS(=O)(=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356527275	BEQHDLMXXRGNLT-SBBXIOSQSA-N	483.539	-2.772	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	2356506544	MFHPGRSZZURBST-QVXJJGPISA-N	499.516	-1.079	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356674047	SFQLDKSMEHBZRN-FJBARVTCSA-N	474.459	-3.228	30	1	JAEF	
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O	28641000	QUZFLKOXFQSKBS-TUAOUCFPSA-N	486.503	-2.067	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238750461	BJXGYGPBNHMYHC-RHVMERDISA-N	497.413	-4.629	30	1	JAEF	
O=C(OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	2356646715	MWMWUAQALQTNGV-UKJXOSLPSA-N	482.438	-2.020	30	1	JAEF	
C[S@@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593612	OOGAQHVYHLPICD-SOMWNVCTSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N	29346216	FHZGWHFEXZFQQX-STQMWFEESA-N	471.563	-2.213	30	1	JAEF	
COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@@]3(CO)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC=C[C@H]32)cc1	2356524425	DGJXDWUGRJXZJN-CGXAJHJESA-N	496.465	-1.717	30	1	JAEF	
CCCCCCN[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1/N[C@@H]2[C@H](O)CNC(=O)[C@@H]2N1	103219196	VMFXMTJCTSYHCF-JXVZJSNWSA-N	458.516	-3.156	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21	257512888	PKKMITFKYRCCOL-AGDDAIQWSA-N	478.501	-1.092	30	1	JAEF	endogenous,in-man
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356516335	UXVKRHYINVOVAM-QTOJCPGNSA-N	464.508	-1.832	30	1	JAEF	
CC(=O)ON[C@@H]1[C@H](O[C@@H]2[C@H](O[C@H](C=O)CO)O[C@H](C)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	2356554180	QPLRVRFJKJQXLN-VUCMDFFISA-N	455.413	-4.710	30	1	JAEF	
C=C[C@]1(C)CC[C@H](C(C)(C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)O1	85997074	CXCRZTANOZWBHN-YBMDXVALSA-N	464.508	-1.832	30	1	JAEF	in-man
CC(=O)/C=C/C=C(\C)C(=O)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	100776106	YFKTUCLAEHYWLL-YQSHHCHRSA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
C[S@](=O)CCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95636065	HUCGRJSHMZWRQQ-GWXHVOHNSA-N	451.541	-1.409	30	1	JAEF	in-vitro
O=C[C@H](O)[C@@H](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)[C@H](O)CO	2356449567	QITIYHVQGNHDNI-XFDMIILZSA-N	474.412	-7.091	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1OC	2356506538	MFHPGRSZZURBST-FZBSHPCOSA-N	499.516	-1.079	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238787662	BJXGYGPBNHMYHC-HOTPPCJHSA-N	497.413	-4.629	30	1	JAEF	
COc1cccc2[nH]cc(C/C(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)=[N+](\[O-])S(=O)(=O)O)c12	263636184	DGPVLVPISFVULN-DPSQLCNESA-N	478.501	-1.036	30	1	JAEF	
Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@@H](CCCCN=C(N)N)C1)C(=O)O	28008503	MGEHYKCMVRSSIK-AAEUAGOBSA-N	473.512	-1.272	30	1	JAEF	
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@H](O)[C@@H]1O	49019640	MVNGNTPHTCJUFE-HNNUMXFLSA-N	481.447	-1.418	30	1	JAEF	
CC(C)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40952726	PUXIYACHLGCJCL-QPKSUZNQSA-N	473.512	-1.339	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](N[C@@H]2C=C(CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)[C@@H](O)CO	2356780717	GDEQRGXFOXVCHI-HQDXMAQFSA-N	499.466	-7.574	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235034	CLLWKILFWQONDU-AIVZJVSBSA-N	474.392	-1.033	30	1	JAEF	
CN(C)[C@@H]1[C@@H](O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	103001581	CDUYHHLRMDLJHU-CCVXFXGPSA-N	462.455	-2.079	30	1	JAEF	
CC1=C(CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1=O	2356530122	DLZFGILSEBIZHZ-JLGBLBANSA-N	492.518	-2.667	30	1	JAEF	
C=C[C@@](C)(CCC=C(C)CO)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	2356544043	AERYFVMMYBNMCL-GIFDFKIBSA-N	464.508	-2.069	30	1	JAEF	
OC[C@@H]1O[C@](CO)(OC[C@@H]2O[C@](CO)(OC[C@@H]3O[C@]4(CO4)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	2356621648	LJBYJGZXIHCCPX-MKHQMWCQSA-N	486.423	-6.523	30	1	JAEF	
CC(=O)N[C@H](CS)C(=O)N[C@H]1[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	14611721	MQBCDKMPXVYCGO-NGPHYFIHSA-N	486.496	-6.452	30	1	JAEF	
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1	169330370	UXDDEUKGETZZJB-YFPWBOGZSA-N	485.563	-1.062	30	1	JAEF	
CS(=O)(=O)C[S@@](=O)C[S@@](=O)C[S@@](=O)C[C@@H](/N=C(\O)CC[C@@H](N)C(=O)O)C(=O)O	13508378	YJXVNZXKWINDJO-HROUXALGSA-N	482.580	-2.249	30	1	JAEF	endogenous,in-man
C=C1c2c(Cl)ccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	100382549	YKYBWGJKLYMCFI-CAFGQBGQSA-N	476.869	-1.038	30	1	JAEF	
O=c1nc(O)ccn1[C@@H]1O[C@H](COCCCC[S@@+]2C[C@@H](O)[C@@H]([C@H](O)CO)C2)[C@@H](O)[C@H]1O	473083933	PNMUBWBRSOOVLN-UAUXWLEBSA-O	463.529	-2.673	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238787544	CIUGSLVDBAZXLJ-DWFAMXKUSA-N	497.413	-4.629	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	2356824018	GRFAWUZMBBQEMX-MZZLYFCGSA-N	472.443	-2.921	30	1	JAEF	
CC(=O)c1c(O)c(/C(C)=N/c2cc(NC(=O)[C@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)c(O)oc1=O	49888645	ATMGAXGCXXOCNI-ZUIUDVPASA-N	493.425	-1.022	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](OC=Cc4ccc(O)cc4)[C@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356706299	AWKRVVGAVDYMNU-UJBNOIBESA-N	480.466	-1.190	30	1	JAEF	
C=C1CO[C@]2(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(C)=CC[C@H]12	95580491	MCGBJAYWLFYYJH-LRIWWYBNSA-N	460.476	-2.441	30	1	JAEF	
CCOC(=O)[C@@H](CO)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@H]2COC(N)=O	195035452	KGERLXVQYLLDPY-HUOQNBHWSA-N	450.448	-1.256	30	1	JAEF	
Cn1cc(CO/N=C(\C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)C2(C)C)c2csc(N)n2)nn1	653701095	WFLNXVXYIRIONN-DWOMLUCJSA-N	458.482	-1.317	30	1	JAEF	
N#C[C@H](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)c1ccc(O)cc1	85860442	FPYKJQSRWXKDRY-FVXDGUROSA-N	473.431	-3.402	30	1	JAEF	in-man
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	253981660	KTUXFHGUHYRDNF-LVCUWANOSA-N	460.439	-1.244	30	1	JAEF	
CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@@]4(O)OC[C@]32[C@]1(O)[C@]1(CO1)[C@H]4O	255262937	RPIKVNWZECZTBA-HSXQMYASSA-N	466.439	-2.044	30	1	JAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@@H](O)[C@@H]1O	29234621	SODZZEVQQQTQCC-VCAMNPENSA-N	451.443	-1.338	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)/C=C/c2cc(F)cc(F)c2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205925621	CMHWOXCHTWRNAX-XFDWIWQXSA-N	498.439	-1.636	30	1	JAEF	
C[C@H](N)C(=O)N[C@@H](C)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40394997	YTHQXYJWHHXICR-UPYXNIGMSA-N	488.483	-2.903	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356516336	UXVKRHYINVOVAM-XRRAKHKFSA-N	464.508	-1.832	30	1	JAEF	
O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](O)[C@@H](OC(=O)C=Cc3ccc(O)c(O)c3)[C@H](O)[C@H]2O)C=C1	2356567556	ZFGSMBPBMKZCPY-DENWASCKSA-N	492.433	-1.179	30	1	JAEF	
CC1=C[C@H]2O[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O	85967122	PUMXWMGECQIOGB-UBELWILPSA-N	458.460	-3.014	30	1	JAEF	in-man
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C1	95913492	ALVMZPOEMHZVLK-HVONQYIJSA-N	464.508	-2.236	30	1	JAEF	biogenic,in-vitro
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CCc2ccccc2C)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205922573	NUYUPHDGOKGGGV-MZCHELMPSA-N	478.502	-1.687	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1	2356674048	SFQLDKSMEHBZRN-NKCLKEQSSA-N	474.459	-3.228	30	1	JAEF	
N#Cc1cc(Cl)c2[nH]c(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)nc2c1	587227280	XXMQCGSQJNDOAH-UHFFFAOYSA-N	491.896	-2.872	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)N(O)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49114569	MSGWKMMPRXGVDY-YJIKMKJUSA-N	492.540	-1.999	30	1	JAEF	
CCCCCCCC(=O)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	2356605499	IKEWAMWVJFCTAE-KKXGHGELSA-N	468.496	-2.486	30	1	JAEF	
O=C(C=Cc1ccccc1)O[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12	2356756910	BSYHSWKTXMTFNF-CWZICDKQSA-N	492.477	-1.326	30	1	JAEF	
CC(=CO[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)[C@@H]1CC[C@H](C)[C@@H]1C=O	2356456360	AODUJYFIWCUBMU-SSQXSLGMSA-N	492.518	-2.608	30	1	JAEF	
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@@H](O)CC[C@](O)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]1O	2356664042	DZHUNUYNXHZANA-LIGPJKRZSA-N	476.519	-2.189	30	1	JAEF	
COc1ccc(C(=O)OC[C@]2(O)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC=C[C@H]3[C@@H]3O[C@H]32)cc1	2356723128	ZDQYDJKTKMJWEL-PWYGDSHWSA-N	496.465	-1.717	30	1	JAEF	
CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)NC(C)(C)C(=O)N[C@H](C=O)CCCN=C(N)N	96902780	FKRMWNANNKJCTQ-UONOGXRCSA-N	499.617	-1.435	30	1	JAEF	
C[C@@]12O[C@@H]1[C@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356664448	UVVWSZVDMSPHKK-LWAAGSLVSA-N	482.438	-1.878	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)CC(=O)N[C@@]1(C(=O)O)[C@@H](O)C[C@@H]2C(C(N)=O)=CN(C)C[C@@H]21	83921622	HDXFGBFIEQUETL-MJHXOVEVSA-N	489.551	-2.103	30	1	JAEF	in-vitro
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257419252	FSCNUJMKSQHQSY-NOKVJTPDSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@](O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@H](CC2=C(O)[C@@](O)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)C1=O	238809599	XPDZBYOXDOXYSL-OAXWMEJXSA-N	944.801	-3.850	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	257516625	PUMXWMGECQIOGB-OLZCSAIYSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO	45373770	BWUASXBEWIUMRX-JYJNAYRXSA-N	480.526	-1.227	30	1	JAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	36178846	JPBLSVNUKDDJAB-WLYWYAHUSA-N	478.551	-6.577	30	1	JAEF	
C[S@+](=O)(C[C@H](N)C(=O)O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842915	XXMQXWFVRILXEO-OTNRRNHLSA-O	495.520	-4.092	30	1	JAEF	
C[C@@]12O[C@@H]1[C@@H](OC(=O)c1ccc(O)cc1)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356833998	KKYDAAJGPBWSIB-IVFSTVJLSA-N	482.438	-1.878	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356745865	AOMOJMFQSLZWRN-CSTDAXTMSA-N	462.492	-2.171	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	13549281	FSCNUJMKSQHQSY-VDUUAIAUSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
NC(=O)CC[C@@H](N)/C(O)=N/S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016432	LGMXCBAZOVILOW-AJMPUGHDSA-N	460.429	-3.204	30	1	JAEF	
CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC[C@@H](O)[C@H]4O[C@H]5OC(C)(C)O[C@H]5[C@@H]4O)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	102346262	HSVHZOUHWRBQPE-UITUEQRMSA-N	498.529	-1.270	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238734263	CIUGSLVDBAZXLJ-GRUJNCIFSA-N	497.413	-4.629	30	1	JAEF	
CC[C@H](C#CC#CC=CCO)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	2356637090	GSJDAQQWMTXNPK-YBDSIUECSA-N	458.460	-3.398	30	1	JAEF	
O=C(CO/N=C/c1ccc(O)c(O)c1O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	169693588	GKKZMVAMNDOPRJ-HTAGCVDNSA-N	452.376	-2.561	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356494688	NJQNQSXHTVMRPO-MMPRZOCKSA-N	458.460	-1.849	30	1	JAEF	
O=C(C=Cc1ccccc1)OC[C@@]12O[C@H]1[C@@H](O)[C@@H]1CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695952	CPHCYIDKOAOKCL-JQGSHKLRSA-N	494.493	-1.450	30	1	JAEF	
COCC(C)(C)[C@@H](O)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35062194	SGUHKKWTCSBRJY-HOAWDOLGSA-N	490.495	-1.721	30	1	JAEF	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@H](C)O)[C@@H](C)O)C(=O)[C@@]1(CO)CO1	238761332	SCVCWUHUBWSKHS-MAIWZIGCSA-N	488.538	-3.300	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2356751571	SKZCJTQPKMYOFX-NEZUXOCLSA-N	497.413	-4.216	30	1	JAEF	
O=C(OC[C@@]12O[C@@H]1[C@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccccc1	2356595499	JADZPWILSJVZBO-MGLKQGDKSA-N	466.439	-1.726	30	1	JAEF	
CCCOC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1	26980274	AFCCJCSIZIXHJQ-GAGKSFBISA-N	452.449	-1.075	30	1	JAEF	
C=CC=C(C=C)C=CC(=O)O[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21	2356707902	APDCSTYYKSBVJD-ZZUKBGPCSA-N	494.493	-1.185	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	85909273	YGHHWSRCTPQFFC-QSOBRRKJSA-N	457.432	-3.108	30	1	JAEF	in-man
O=C(O)C/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21	103131489	NLTQTGVMJUYFJG-SMVAGEGRSA-N	475.450	-1.200	30	1	JAEF	
CC#Cc1cn([C@@H]2C[C@H](O)[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	169346220	OQZBPTMLBPHVIH-OYNCUSHFSA-N	492.163	-1.143	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1C[C@@H](O)S(=O)(=O)O	238768559	QDAWOIKUWDZURL-CLTNYIICSA-N	456.422	-2.858	30	1	JAEF	
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@](O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@H](CC2=C(O)[C@](O)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)C1=O	238809601	XPDZBYOXDOXYSL-LOZSBUPKSA-N	944.801	-3.850	30	1	JAEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H]([C@H]1O)[C@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]2O	255208641	DZHUNUYNXHZANA-XPBNFJSVSA-N	476.519	-2.189	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356382119	NHLOTBBTMHHKBT-QCQVAANNSA-N	486.470	-1.826	30	1	JAEF	
C=C1c2c(Cl)ccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	169691834	YKYBWGJKLYMCFI-TXFPTYSESA-N	476.869	-1.038	30	1	JAEF	
COc1ccc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)cc1	2356524427	DGJXDWUGRJXZJN-PWYGDSHWSA-N	496.465	-1.717	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356655139	YTVHEBFGELBKBL-ZIBUFPPOSA-N	472.443	-2.214	30	1	JAEF	
C=CCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)C=C([C@H](O)CO)O1	96086627	VSLYDEOWNYWHNR-YIEJHWNISA-N	480.419	-3.343	30	1	JAEF	in-vitro
COc1ccc(C(=O)O[C@@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@]3(CO)O[C@H]23)cc1	2356524426	DGJXDWUGRJXZJN-GRWVNUAESA-N	496.465	-1.717	30	1	JAEF	
O=C(C=Cc1ccccc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356756911	BSYHSWKTXMTFNF-DCZCHFLPSA-N	492.477	-1.326	30	1	JAEF	
CS(=O)(=O)CCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356782384	DYHNNXNLQRZJKH-GIVNFFOOSA-N	467.540	-1.743	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356494690	NJQNQSXHTVMRPO-ZGXTUFTJSA-N	458.460	-1.849	30	1	JAEF	
N[C@H](CCC(=O)N[C@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O	2356404111	CWZUUVJNFPMPBR-RGOKHQFPSA-N	482.537	-2.558	30	1	JAEF	
OCc1cc([C@@H](O)[C@@H](CC#Cc2ccc(O)c(O)c2)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356740948	YOOSKCNZVNLNNM-CRJLIHAFSA-N	492.477	-1.044	30	1	JAEF	
C[S@](=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356726201	IKQHPOZBQMEURD-VXIZQEPXSA-N	481.567	-2.048	30	1	JAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@@H](O)[C@H]1O	27626624	SODZZEVQQQTQCC-FAPUVCABSA-N	451.443	-1.338	30	1	JAEF	
C=C(CCC=C(C)C)CCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356349028	PZQCYAJOGCQXOA-AKMVPPQZSA-N	492.518	-1.588	30	1	JAEF	
C=C[C@@]1(C)CC[C@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997072	UXVKRHYINVOVAM-PYSHDTRSSA-N	464.508	-1.832	30	1	JAEF	in-man
NCCCN(CCCN)CC(=O)NCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	28874533	OQHIBOYLAILNRG-KLICCBINSA-N	468.511	-4.385	30	1	JAEF	
CO[C@@H]1C(N[C@H](C(=O)O)[C@H](C)O)=C[C@](O)(CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)CC1=NCC(=O)O	2356861905	UUYGQNWMNPMULJ-KFQKXVIFSA-N	478.451	-3.575	30	1	JAEF	
CCCCCCN[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@@H]2C(=O)NC[C@H](O)[C@H]2N1	299846595	VMFXMTJCTSYHCF-DCTFVDSSSA-N	458.516	-3.156	30	1	JAEF	
COC1=C[C@@]2(OC(=O)c3c(NC4=CC(=O)C(N)=C(C(=O)O)C4=O)ccc(O)c32)C(=O)C(C(=O)O)=C1N	137758221	SEQIJIABQXXVGA-QFIPXVFZSA-N	497.372	-1.087	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)CS)[C@@H](O)[C@H]1O	95635955	CHQCHJWWSCSGOJ-MACXSXHHSA-N	450.370	-2.055	30	1	JAEF	in-vitro
CS(=O)(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356493010	ILRMEXURGOFHMQ-WJUUCBRBSA-N	481.567	-1.353	30	1	JAEF	
CC[C@H](C)C/C(O)=N/S(=O)(=O)CC(=O)N[C@@]1(C(=O)O)[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	26377211	BMZQWZIGQOMHQM-ROKCGPLXSA-N	474.536	-1.040	30	1	JAEF	
CC1=CC(=O)c2c(O[C@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)ccc(O)c2C1=O	2356529253	ZJUHWPBNDMEZKC-XCCQZBPNSA-N	498.437	-2.641	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	27560963	UXBBHVLOFHSZJG-KJRVMOAMSA-N	457.527	-1.535	30	1	JAEF	
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N	40933791	ZFVCXLDFEURTIP-ULQDDVLXSA-N	456.592	-1.819	30	1	JAEF	
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCNC(=N)N	40952994	GKPWPAGTMGHKFJ-JYJNAYRXSA-N	484.606	-2.685	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@H]([C@@H](C)Nc2cc(NC(=O)[C@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)C1=O	100902973	VFGPWDUXHHCUTO-VDKKZXSFSA-N	495.441	-1.829	30	1	JAEF	
CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	169299781	KTUXFHGUHYRDNF-SXHIETKFSA-N	460.439	-1.244	30	1	JAEF	
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(COC(=O)CCC=O)=CC[C@H]12	2356381360	KAGJZQWGUXMZSJ-WQOHYDARSA-N	472.443	-1.699	30	1	JAEF	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@H]1O	87527799	CWASFJCNAMXZRA-NQXVDRCHSA-N	476.409	-4.268	30	1	JAEF	in-vitro
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@H](CS)[C@@H]3[C@H](O)[C@@H]12	195166915	LMLAUSQWRJBWHY-SCUURQLHSA-N	478.523	-1.273	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2	26580161	OZFQQBFROBHSGE-LQSBQDLSSA-N	499.525	-3.732	30	1	JAEF	
CC[C@H](C#CC#CC=CCO)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	2356637089	GSJDAQQWMTXNPK-MDPVARJRSA-N	458.460	-3.398	30	1	JAEF	
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc2)C1=O	195487535	PACJEKLQHDYZPF-XIBFYIKUSA-N	458.449	-3.091	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238785535	BJXGYGPBNHMYHC-XXTGZISTSA-N	497.413	-4.629	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257559958	UXVKRHYINVOVAM-FXIBZDCFSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	13783398	IWVCMVBTMGNXQD-OSXJIHQCSA-N	460.439	-1.244	30	1	JAEF	
Cc1ccccc1OC[C@@H](O)COC(=O)CCC(=O)/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	28650798	HBZWTNGPHZDXQT-KUWPQVERSA-N	470.471	-1.043	30	1	JAEF	
COc1ccc(S(=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO)cc1	58660563	RBZQWZODGBMNHX-USACIQFYSA-N	466.465	-2.992	30	1	JAEF	in-vitro
O=[N+]([O-])c1cccc(CO[C@@H]([C@H](O)C[S@+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](O)[C@@H](O)CO)c1	653693885	CHDAULIRMAGZOG-ZANWOYTQSA-N	450.486	-2.730	30	1	JAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	36178842	JPBLSVNUKDDJAB-LRCAQAIQSA-N	478.551	-6.577	30	1	JAEF	
CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	43562096	PKTOHQWFHRKNMN-SYVJZRHHSA-N	468.496	-2.486	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C/c1ccc[n+](CC(=O)O)c1	73385947	BSOLHSZWRMTETL-ZHXJFFNMSA-O	494.473	-1.368	30	1	JAEF	
CCCCCCC[C@H](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)C(=O)O	169622870	MMMJHIANFCEHGC-FTWQXMAYSA-N	498.522	-2.559	30	1	JAEF	
C[S@@+](=O)(C[C@H](N)C(=O)O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842923	ZVWBPPDHZXKSKC-YCHAESEBSA-O	496.504	-3.665	30	1	JAEF	
COc1cccc2[nH]cc(C/C(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=[N+](\[O-])S(=O)(=O)O)c12	238783557	DGPVLVPISFVULN-KYKLFQSUSA-N	478.501	-1.036	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593617	ILRMEXURGOFHMQ-CTUAWRDKSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
O=C[C@H](O)[C@@H](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)[C@@H](O)CO	255260930	QITIYHVQGNHDNI-UJOFENFNSA-N	474.412	-7.091	30	1	JAEF	
N#Cc1cn([C@@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c2ncnc(N)c12	2356663892	ZUGZJAKWUOWKAA-WEPITUSTSA-N	453.408	-3.679	30	1	JAEF	
CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356687589	TWGAMDGMZDWSAD-LMXAYNOISA-N	482.482	-1.242	30	1	JAEF	
COCC[C@@H](O)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35062153	WYXCLPJXWBEPCA-FGOODDOWSA-N	462.441	-2.357	30	1	JAEF	
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N\OC)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	169317172	YWVAZKXGVMPRHS-NNTVWAHRSA-N	475.543	-3.178	30	1	JAEF	
COC1=C(N[C@H](CCC(N)=O)CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)C[C@@](O)(CO)CC1=O	2356651673	WWWNCXCUDMPGJY-FGYOGTTQSA-N	464.468	-4.029	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@H](C(=O)O)[C@@H]1C(=O)O	27617142	HUWSZNZAROKDRZ-HDLKOFKZSA-N	483.565	-1.193	30	1	JAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@@H](OC[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	169340812	SUROQTLZYWIKEL-BKQZNZANSA-N	459.539	-3.308	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238780189	CIUGSLVDBAZXLJ-OUQWAYPWSA-N	497.413	-4.629	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	4641393	PKKMITFKYRCCOL-RTLJINITSA-N	478.501	-1.092	30	1	JAEF	in-vitro
NC(=O)O[C@H]1[C@@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N=C(N)N)[C@@H]1O	146439669	HZBRINBQROWTCT-WOAIJYQSSA-N	469.404	-6.523	30	1	JAEF	
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(=N)[nH]1)C(=O)O	1857757596	QEBRZVGYHMZZOH-WPRRKWQJSA-N	465.466	-1.020	30	1	JAEF	
CC1(C)[C@@H]2C[C@@H]1C(CO[C@H]1O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)=CC2=O	2356490407	HCMHWMWYTYWIRS-WEQAMDQPSA-N	460.476	-2.561	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356635495	ZTGXAUYTWLORRH-KCSGBFCQSA-N	474.459	-2.227	30	1	JAEF	
O=C(OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	2356646716	MWMWUAQALQTNGV-XANYWNAJSA-N	482.438	-2.020	30	1	JAEF	
C=C[C@@H]1[C@H](O[C@@]23O[C@@](CO)(CC[C@@H]2O)[C@H](O)[C@H](O)[C@H]3O)CC=C(C(=O)OC)[C@@H]1CC(=O)O	2356482962	CMFQFGRIXPQUPV-YAQZCOBCSA-N	458.460	-1.537	30	1	JAEF	
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O	238773653	CWZUUVJNFPMPBR-XKNYDFJKSA-N	482.537	-2.558	30	1	JAEF	
C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	255272283	UVVWSZVDMSPHKK-PIGUKYKPSA-N	482.438	-1.878	30	1	JAEF	
NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN1	621478538	XRYUBMAALWTJEM-WUHRBBMRSA-N	469.524	-2.952	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[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	2356449597	QZPVSTDMMLQZNZ-TZLSRCPVSA-N	492.518	-2.811	30	1	JAEF	
COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C[C@H]2C(=O)NO)cc1	169329013	YQKYCDLGNALCEF-NUTKFTJISA-N	471.536	-1.452	30	1	JAEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356699678	DKDROENXDOYZAS-KWCKAZJPSA-N	472.487	-3.010	30	1	JAEF	
C=C[C@@H](CCCCC)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	95913978	SSIWNCYQUXTPDX-JHSLDZJXSA-N	452.497	-2.238	30	1	JAEF	biogenic,in-vitro
O=C(C=Cc1ccc(O)cc1)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=CC1=O	2356330981	SZLWEOXNJVTSLM-QNLAJKRYSA-N	450.396	-1.615	30	1	JAEF	
C[C@H]1O[C@@]1(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)C(C)(C)O	2356384075	AMWMZTUSKRJAEO-GTOLJGONSA-N	454.469	-3.414	30	1	JAEF	
CC(=O)N[C@H](CSC[C@@H]1[C@H](OC(=O)C=NN)C[C@@H]([C@@H](NC(=O)CN)C(=O)O)N1O)C(=O)O	2356790479	FPXJXUBJNVLMOH-AYDOGRCQSA-N	478.484	-3.475	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c12	137742798	YWQNATCXFBWYHU-KWOKUELKSA-N	496.469	-2.763	30	1	JAEF	
O=C(C=Cc1ccccc1)OC[C@H]1O[C@H](O[C@@H]2C=C[C@H]3[C@H](O)[C@]4(CO)O[C@H]4[C@@H]3O2)[C@@H](O)[C@H](O)[C@H]1O	2356518245	KEUKDVIGAVVGLF-ZZUKBGPCSA-N	492.477	-1.531	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CNS(=O)(=O)/N=C(\O)c2ccccc2O)[C@H](O)[C@@H]1O	49016373	CHPCUEVDLWQUFT-HTWFXAOOSA-N	465.448	-1.428	30	1	JAEF	
C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356527255	ALVMZPOEMHZVLK-ZAYXPVKCSA-N	464.508	-2.236	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)c12	85860789	YWQNATCXFBWYHU-OVZRIQQKSA-N	496.469	-2.763	30	1	JAEF	in-man
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](OC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	299805086	SUROQTLZYWIKEL-AIDKPJDMSA-N	459.539	-3.308	30	1	JAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O	26841915	XWNAJGHEFYTFGB-VGDYDELISA-N	488.502	-5.029	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@H](C(=O)O)[C@H]1C(=O)O	27562940	HUWSZNZAROKDRZ-XARVFOJUSA-N	483.565	-1.193	30	1	JAEF	
C=C1C[C@@H](O)[C@H]2[C@H](COC)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12	255219894	INSIZZAHTZXHAX-DSQMUJKNSA-N	456.488	-1.511	30	1	JAEF	
CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)C[C@@H](O)[C@H]3O	169355805	HSVHZOUHWRBQPE-AMHPCDNYSA-N	498.529	-1.270	30	1	JAEF	
O=C[C@@H](O)[C@H](O)[C@@H](OC(=O)c1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)[C@H](O)C(=O)O	2356678277	ZQLDBEZNEXXLJV-SSVICCTLSA-N	490.370	-4.151	30	1	JAEF	
COC(=O)C[C@]1(O)[C@H]2C(Oc3c(O)cc(O)cc3O)=CC(=O)[C@@]1(O)CC(=O)[C@@]2(O)C(=O)OC	2356797356	NVERXAOGYZDKLX-GTAWCEEGSA-N	468.367	-1.833	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238750685	ILRMEXURGOFHMQ-RFEZBLSLSA-N	481.567	-1.353	30	1	JAEF	
C=C(C)C(=O)O[C@@H]1CC=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356460429	UZXGNYNJHUUTOS-ZZURACEGSA-N	494.493	-1.076	30	1	JAEF	
CC1=CC(=O)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2C1=O	136544020	ZJUHWPBNDMEZKC-ZDFJRMNKSA-N	498.437	-2.641	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27560593	UXBBHVLOFHSZJG-FBHFSLSBSA-N	457.527	-1.535	30	1	JAEF	
C[C@H](N[P@](=O)(O)OC[C@H]1O[C@@H](n2c(N=[N+]=[N-])c(F)c(O)nc2=O)[C@H](O)[C@@H]1O)C(=O)O	1857642471	LHVSXZYMMZEHLG-JXTIHOJPSA-N	454.264	-1.171	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)[C@H]1F	40429878	QACHQGSKIAYOEN-GBPQWNHNSA-N	485.458	-1.484	30	1	JAEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC(=O)[C@H](C)[C@@H]2[C@@H]1O	2356535633	FTOITBUDZWGLAG-KOMXIWHOSA-N	458.504	-1.097	30	1	JAEF	
N#C[C@@H](C[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)c1ccccc1	2356755954	GKCXGCQQCXLEAU-YCIWYCDRSA-N	455.460	-2.650	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3[C@H](C(=O)O)CC(=O)N[C@H]3C[C@H]21	199278859	UBHKTGRDNACVRQ-WVTLVHBUSA-N	470.431	-3.007	30	1	JAEF	
CC(C)(C)C(=O)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35062187	VSINMSFIYLDAGY-JORRBWEZSA-N	458.453	-1.139	30	1	JAEF	
CS(=O)(=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356571051	GATIETSMNXZDRL-RUOLTODNSA-N	497.566	-2.382	30	1	JAEF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@H](O)[C@@H]1O	49112536	SODZZEVQQQTQCC-YJXLLHPSSA-N	451.443	-1.338	30	1	JAEF	
C#C[C@@H](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)c1ccccc1	95564908	VJFDSEIGDISJPR-BYDSBRCTSA-N	456.444	-2.998	30	1	JAEF	
C[S@@](=O)CCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95636088	OOGAQHVYHLPICD-XZXZQREYSA-N	465.568	-1.019	30	1	JAEF	in-vitro
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@H]12	257395340	CHSDMOZSQFIUGK-ACOVIHDCSA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	2356467414	PKTOHQWFHRKNMN-BOQDZKFOSA-N	468.496	-2.486	30	1	JAEF	
C=C[C@H]1[C@H](C=CC2=CN(CCO)CC=C2)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356826187	HIGJHZUFMLQPDX-UYJQLGAFSA-N	481.498	-1.150	30	1	JAEF	
C=C(C)[C@@H](O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c2c1O	84732386	XSPWOFSAKVZGQN-ZOOWBQQQSA-N	454.428	-1.351	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13488348	PBPVXRRYIIRSNJ-JVEUSOJLSA-N	477.525	-1.674	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@@H]12	148670053	ROKKMSXEDPGSOY-PHKAQXKASA-N	479.534	-2.344	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257559959	UXVKRHYINVOVAM-IEAKNCKASA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CS(=O)(=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356571052	GATIETSMNXZDRL-WSZWITRCSA-N	497.566	-2.382	30	1	JAEF	
N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	96095064	ZGRQPKYPJYNOKX-XUXIUFHCSA-N	498.591	-2.356	30	1	JAEF	in-vitro
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	100823893	HUIYHYRPRGTYKA-QVCATADCSA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
C[C@@H]1O[C@H](O[C@H]2[C@H]3O[C@H]3[C@H]3[C@@H](O[C@H]4[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]4O)OC=C[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O	2356476718	IZUBISXPQXRBMI-LFMHPZMTSA-N	492.474	-4.467	30	1	JAEF	
C=C1C[C@@H](O)[C@H]2[C@@H](OC(=O)[C@H]2COC)[C@H]2C(=C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12	2356608818	INSIZZAHTZXHAX-NELMAZCBSA-N	456.488	-1.511	30	1	JAEF	
O=C1Nc2ccc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2/C1=C1/Nc2ccccc2C1=O	102080130	GOFSZVRLCMWDGA-YRMDJBCDSA-N	469.450	-1.176	30	1	JAEF	
CC(C)(C)OC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N	96902783	ZMSBQLFYYSYXGD-UONOGXRCSA-N	485.590	-1.823	30	1	JAEF	
C=CCc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)OCO2	36446141	XYRLILRULOZPBI-RHAOSNMYSA-N	472.443	-2.213	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O	13455555	SFYVVTBVRQOHEJ-SRVKXCTJSA-N	459.504	-2.942	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257445897	ILRMEXURGOFHMQ-WZIXNSLKSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	257401177	CXCRZTANOZWBHN-MFUNCVTNSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CS(=O)(=O)C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356286369	ONOWOZMQDNLNKF-BGOACCFOSA-N	451.497	-2.009	30	1	JAEF	
NC(N)=NCCC[C@@H](N)C(=O)N1[C@@H]2CC[C@@H]1[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2	100840073	OZFQQBFROBHSGE-QTJJRWQNSA-N	499.525	-3.732	30	1	JAEF	
C=C1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NC(=O)O[C@@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O)nc1=O	28821200	MGJXZCFHRCQRSG-QEGKWLMWSA-N	497.505	-1.070	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@]1(CO)CO1	38749458	SCVCWUHUBWSKHS-JKDVIGHWSA-N	488.538	-3.300	30	1	JAEF	in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@H](CCN=C(N)N)C(=O)O)C3=O)N1C[C@H]1N[C@@H]12	253849643	CULMDSJQHIJSBM-KQQSQHKISA-N	477.478	-2.904	30	1	JAEF	
NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)CS	621478158	FCEVEOXMWFUIQC-NOOOWODRSA-N	489.580	-3.056	30	1	JAEF	
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CS	621478214	HUCFDGRQMPGTCA-VPOLOUISSA-N	487.495	-3.902	30	1	JAEF	
O=C1C=CC(O)(CCO[C@H]2O[C@H](COC(=O)CC3(O)C=CC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1	2356565521	ZBSADHGRIGWYSZ-XZEJUNMKSA-N	466.439	-2.014	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CNS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@@H]1O	49016383	CHPCUEVDLWQUFT-YRZLHWLASA-N	465.448	-1.428	30	1	JAEF	
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)[C-]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	100868161	GNLYBLYBNKNSMS-GUQPPTOYSA-N	459.431	-1.912	30	3	JAEF	in-vitro
O=C1C(O)=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2ccccc21	238774757	XMRLVNWZXUVUSU-FBQPYDEYSA-N	484.410	-2.885	30	1	JAEF	
CCCCCCCC(=O)OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	71789127	AWSYOWHJNGZJGU-WPZSKCEQSA-N	468.496	-2.484	30	1	JAEF	in-vivo
N#C[C@H](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)c1ccc(O)cc1	100772167	FPYKJQSRWXKDRY-AFBMJRQKSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C[C@H](O)S(=O)(=O)O	2356410625	QDAWOIKUWDZURL-PVWHNXHFSA-N	456.422	-2.858	30	1	JAEF	
COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O)[C@H](O)[C@H](C(C)=O)C(=O)[C@]1(O)C3=O	2356792991	KDWSSRMAFSHVME-XRQYPSCPSA-N	460.391	-1.679	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	257665019	YGHHWSRCTPQFFC-CIOGSEHGSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
CO/N=C(\C(=O)N[C@H]1CN2CC(S(=O)(=O)N(C)C)=C(C(=O)O)N2C1=O)c1csc(N)n1	29229611	XRIKXXVQMWPAMD-XXARWOBXSA-N	473.493	-2.179	30	1	JAEF	
CC1(C)[C@@H]2C[C@H]1C(=O)C=C2CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	206202573	HCMHWMWYTYWIRS-GYJQOSBWSA-N	460.476	-2.561	30	1	JAEF	
C=C(CCC=C(C)C)CCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2356349029	PZQCYAJOGCQXOA-ISSUPQEUSA-N	492.518	-1.588	30	1	JAEF	
O=C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO	254114808	JYJNKJHPALROCD-FWVHNROJSA-N	482.350	-1.435	30	1	JAEF	
CCCCCCCC(=O)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	43562082	IKEWAMWVJFCTAE-UIBCBTHOSA-N	468.496	-2.486	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356520055	YGHHWSRCTPQFFC-IKYONRDCSA-N	457.432	-3.108	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]1O	2356545725	XXKIOEWKOLIUDE-KDAHECLUSA-N	482.350	-1.435	30	1	JAEF	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	255284404	YGHHWSRCTPQFFC-YSCNKMLASA-N	457.432	-3.108	30	1	JAEF	
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(COC(=O)CCC=O)=CC[C@@H]12	70454089	KAGJZQWGUXMZSJ-JNPFGVQZSA-N	472.443	-1.699	30	1	JAEF	biogenic,in-vitro
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)O	198855503	JKTLLCYYWFSDDM-JEMPKFIZSA-N	460.484	-2.267	30	1	JAEF	
O=C(O)[C@@H]1C[C@@]23C[C@@](O)(O1)C(=O)C=C2c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O3	2356474266	KVCDMLSZBATQNF-VGRZCQJDSA-N	466.395	-2.043	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](N2C=NC3=C(N)NC=N[C@H]32)[C@H](O)[C@@H]1O	38377613	SQDXXTAOGLOMRP-BFIKKQCQSA-N	479.541	-2.839	30	1	JAEF	in-vivo
N=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@]3(C=O)C[C@H](O)[C@H](O)[C@H](O)O3)[C@@H](O)[C@H]2O)c(O)n1	2356382179	OYQMUBXCKNYUMU-ZAZIJPESSA-N	483.323	-3.823	30	1	JAEF	
COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@@]3(CO)[C@H]3[C@@H](O[C@@H]4O[C@H](O)[C@H](O)[C@H](O)[C@@H]4O)OC=C[C@H]32)cc1	2356546616	OIZNQQKKXWWKMU-GTKLUMNFSA-N	482.438	-1.760	30	1	JAEF	
N#CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356632497	DIIVKJDOVFLCTL-GCMKYIQJSA-N	457.432	-3.244	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356516334	UXVKRHYINVOVAM-MJPATEDZSA-N	464.508	-1.832	30	1	JAEF	
CC#CCOc1ccc(S(=O)(=O)CNC[C@@H](C(=O)NO)N2CCN(S(C)(=O)=O)CC2)cc1	144436848	LVXSNFPFOJZOFN-SFHVURJKSA-N	488.588	-1.139	30	1	JAEF	
N#Cc1cn([C@H]2O[C@@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c2ncnc(N)c12	2356663891	ZUGZJAKWUOWKAA-NALIXUEZSA-N	453.408	-3.679	30	1	JAEF	
CC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C	27093588	ADFMQQPPBWQBPO-XUJVJEKNSA-N	486.530	-3.754	30	1	JAEF	
C=CCNC(=O)O[C@@H]1C[C@](O)(C(=O)NCC(N)=O)C[C@@H](NC(=O)NC2CCCCC2)[C@@H]1O	2356317789	SKWLDPMHRMCFLO-NKSTXHLWSA-N	455.512	-1.245	30	1	JAEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356520088	ZPCBYJQZZRLGIS-AXIJOQEDSA-N	456.488	-1.982	30	1	JAEF	
CS(=O)(=O)CCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356782385	DYHNNXNLQRZJKH-QFEZGCEISA-N	467.540	-1.743	30	1	JAEF	
C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1C=CC1=CC=CN(CCO)C1	2356828614	IIZQTPJSRWGDNQ-YOSRHYHOSA-N	495.525	-1.061	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)NOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13488351	IDNRQFLMXVACJA-VBJYJYTRSA-N	474.500	-1.876	30	1	JAEF	
CC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](O)C(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]4[C@@]1(O)OC[C@@]342	255254489	OLMFRLBQWIPVRA-WQWUPVHOSA-N	452.456	-1.177	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2O)C=C1[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	238763648	CIUGSLVDBAZXLJ-GRTOMHDXSA-N	497.413	-4.629	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O1	255204684	CXCRZTANOZWBHN-WWIGPVHISA-N	464.508	-1.832	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356586192	PCNDZKRTANOUCK-GXQGPDAOSA-N	458.460	-1.933	30	1	JAEF	
COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O)[C@H](O)[C@H](C(C)=O)C(=O)[C@@]1(O)C3=O	2356792990	KDWSSRMAFSHVME-WCHDQSTFSA-N	460.391	-1.679	30	1	JAEF	
C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC=C(C)CC1	136619930	XRWDATSBHNHGKZ-GPDWXZFHSA-N	476.519	-2.070	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	255209703	FPYKJQSRWXKDRY-UUGBRMIUSA-N	473.431	-3.402	30	1	JAEF	
OC[C@H](O)[C@@H](O)[C@@H](OCc1ccc(C(F)(F)F)cc1)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653699266	QTEDRSSVSTZJJU-PDNBFZQFSA-N	473.486	-1.620	30	1	JAEF	
O=C(O)[C@@H]1C[C@@]23C[C@@](O)(O1)C(=O)C=C2c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1O3	2356474264	KVCDMLSZBATQNF-LXWRYEDNSA-N	466.395	-2.043	30	1	JAEF	
C=C1C(=O)O[C@H]2[C@H]3C(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)=CC(=O)C3=C(C)C[C@@H](OC(C)=O)[C@H]12	2356653397	IOJDTSXILUNAAJ-QAYBPDROSA-N	480.466	-1.322	30	1	JAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](OC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	299805089	SUROQTLZYWIKEL-NBEMJGLJSA-N	459.539	-3.308	30	1	JAEF	
O=C(C=Cc1ccccc1)OC[C@H]1O[C@H](O[C@@H]2C=C[C@@H]3[C@@H](O2)[C@@H]2O[C@@]2(CO)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356518244	KEUKDVIGAVVGLF-HOABITJZSA-N	492.477	-1.531	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	102334770	KTUXFHGUHYRDNF-TZIBNEACSA-N	460.439	-1.244	30	1	JAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C=CC1=CN(CCO)CC=C1	2356826186	HIGJHZUFMLQPDX-RLPCIWLWSA-N	481.498	-1.150	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)N2CCOCC2)[C@@H](O)[C@H]1O	28865828	RARYHNGHWPGLSJ-IDTAVKCVSA-N	459.441	-2.465	30	1	JAEF	
N=C(O)OC[C@H]1[C@@H](NC(=O)C(=NOCC(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O	2356698906	UIMOJFJSJSIGLV-YLWLKBPMSA-N	466.410	-2.631	30	1	JAEF	
C=C1C(=O)O[C@H]2[C@H]3C(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12	2356653398	IOJDTSXILUNAAJ-RODJOURFSA-N	480.466	-1.322	30	1	JAEF	
N#Cc1cn([C@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	238767159	ZUGZJAKWUOWKAA-QWXORYAMSA-N	453.408	-3.679	30	1	JAEF	
CC1=CC(=O)[C@@]2(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	255275044	WDMQLCVSWBENIY-LLTKXAKRSA-N	490.458	-3.599	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593613	OOGAQHVYHLPICD-BTRFUOLHSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
C[S@+](CC[C@H](NC(=O)CN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	72104806	WGEHHFNSNKIULV-QREBKXJRSA-O	456.505	-2.806	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)[C@@H]1[C@@H](O)[C@H]1[C@H](C(=O)c3c(O)cccc3[C@@H]1CS)[C@H]2O	195166942	LMLAUSQWRJBWHY-JQBZPUSYSA-N	478.523	-1.273	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	255262492	RJPLGQRRNXUSQI-YJUDRVBQSA-N	473.431	-3.754	30	1	JAEF	
C=C[C@H](CCCCC)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	2356420962	SSIWNCYQUXTPDX-SEKPDDMESA-N	452.497	-2.238	30	1	JAEF	
C=C[C@@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	210988413	GYCCKIFAOQLGEO-QYCQBYCHSA-N	464.508	-2.069	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)[C@@H]1[C@@H](O)[C@H]1[C@@H](CS)c3cccc(O)c3C(=O)[C@H]1[C@H]2O	253687487	LMLAUSQWRJBWHY-PUULCNGFSA-N	478.523	-1.273	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356655136	YTVHEBFGELBKBL-FSBFACMHSA-N	472.443	-2.214	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)[C@H]1O	40425038	RIFWEATWVCCARR-QPKSUZNQSA-N	497.494	-2.419	30	1	JAEF	
O=[N+]([O-])c1ccccc1CO[C@@H]([C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@H](O)[C@@H](O)CO	653693893	HWBCLTLSYORQNL-ZANWOYTQSA-N	450.486	-2.730	30	1	JAEF	
CCCCCCCCCC(=O)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	2356516294	SENPLSDUUIDSNA-RKLSGTCSSA-N	496.550	-1.706	30	1	JAEF	
CCCCCCC[C@H](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)C(=O)O	169622872	MMMJHIANFCEHGC-RQKQPSNVSA-N	498.522	-2.559	30	1	JAEF	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)C=O)[C@@H]2O)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	238809441	TVVLIFCVJJSLBL-YKMLIEOGSA-N	853.774	-10.911	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(=C(N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	2356821211	FYDOORKXBWEKQM-LUOCDKBDSA-N	460.439	-1.400	30	1	JAEF	
N#Cc1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2ncnc(N[C@@H](CC(=O)O)C(=O)O)c12	95635580	MQSLUNXYBIVDLF-MPCYCATNSA-N	487.318	-1.629	30	1	JAEF	in-vitro
C=C1C(=O)O[C@H]2[C@H]3C(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)=CC(=O)C3=C(C)C[C@@H](OC(C)=O)[C@@H]12	2356653396	IOJDTSXILUNAAJ-IASHNATLSA-N	480.466	-1.322	30	1	JAEF	
C[S@](=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356726198	IKQHPOZBQMEURD-SVESBHAOSA-N	481.567	-2.048	30	1	JAEF	
COc1ccc2c(c1O)[C@@]13CCN[C@@H](C2)[C@@H]1C=C(O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)C3	2356678446	HAHHANQROYCHDS-ZIESRSETSA-N	477.466	-1.062	30	1	JAEF	
CCCCCCCNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	36352019	LQWCJMDLDMFDCF-XKXSSWDPSA-N	486.566	-1.464	30	1	JAEF	
C#CCCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	45253190	FLMAOAJLSGOWQM-HJQYOEGKSA-N	456.237	-1.570	30	1	JAEF	
COn1cc(CC(=NS(=O)(=O)O)SC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	2356411427	OYYJOBIUXKENQW-UTSOLEGOSA-N	462.502	-1.023	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@@H]21	13312079	HDXFGBFIEQUETL-BGYVDTFESA-N	489.551	-2.103	30	1	JAEF	biogenic
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CC(N)=O)n4C)C3)[C@H](C)[C@H]12	29211633	SKNUZODQTQUWEO-OXKMLDMESA-O	464.568	-1.042	30	1	JAEF	
C=C[C@@]1(C)CC[C@H](C(C)(C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)O1	85997073	CXCRZTANOZWBHN-ALSSJACRSA-N	464.508	-1.832	30	1	JAEF	in-man
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)c2ccc([N+](=O)[O-])cc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205915287	IDFYSGQRRORJCS-OVJXPFRRSA-N	481.418	-2.406	30	1	JAEF	
CS(=O)(=O)C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356286371	ONOWOZMQDNLNKF-RUXWNWLUSA-N	451.497	-2.009	30	1	JAEF	
O=C1C=CC(O)(CCO[C@@H]2O[C@H](COC(=O)CC3(O)C=CC(=O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1	2356565520	ZBSADHGRIGWYSZ-MTEHYEEQSA-N	466.439	-2.014	30	1	JAEF	
COc1ccc([C@H]2CO[C@@]3(O)CC(=O)C=C[C@@]3(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)c(O)c1	2356499178	XCLZLXHEWADJTE-DIBLHKNSSA-N	484.454	-2.352	30	1	JAEF	
C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](C)[C@@H](O)[C@@H](O)CC(C)C	26735550	SHQPGDBUNDOQGJ-NBOOPKSLSA-N	464.585	-1.514	30	1	JAEF	
N#CCCn1nnnc1CC[C@H](NC(=O)N[C@@H](CCc1nnnn1CCC#N)C(=O)O)C(=O)O	13529692	YKDRWFQRVFRZGV-RYUDHWBXSA-N	474.442	-1.742	30	1	JAEF	
CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC(=O)N[C@@H](C=O)CCCN=C(N)N	29339328	OYGNULJRJYSSCU-KGLIPLIRSA-N	485.590	-1.823	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C\c1ccc[n+](CCO)c1	238781613	ZBRRQHJHHZFGNX-BHCVZUCOSA-N	494.517	-1.372	30	1	JAEF	
N#C[C@H](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)c1ccccc1	8551413	XUCIJNAGGSZNQT-DEAWGCTGSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2ccc[nH]c2=O)[C@@H](O)[C@H]1O	28865818	HZMPEGZGEHWAPB-YZVYYRORSA-N	467.420	-2.018	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O	166500855	XMYFUAPEZFFSSX-DCAQKATOSA-N	490.591	-4.479	30	1	JAEF	
N#C[C@H](O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)c1ccccc1	255286539	YZLOSXFCSIDECK-ROSBSSNUSA-N	457.432	-3.108	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)N(O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13488347	MSGWKMMPRXGVDY-JVEUSOJLSA-N	492.540	-1.999	30	1	JAEF	
CS(=O)(=O)CCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356782383	DYHNNXNLQRZJKH-GCJRFFTHSA-N	467.540	-1.743	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2356751572	SKZCJTQPKMYOFX-XGBCULGOSA-N	497.413	-4.216	30	1	JAEF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@@H](O)[C@H]1O	36272457	SODZZEVQQQTQCC-DXEZIKHYSA-N	451.443	-1.338	30	1	JAEF	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	104263154	IWVCMVBTMGNXQD-MHDZEIRKSA-N	460.439	-1.244	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]3O[C@@H]3[C@](O)(CO)[C@H]12	104367848	CHSDMOZSQFIUGK-GPGCPYCMSA-N	476.475	-2.631	30	1	JAEF	in-man
COc1ccc([C@@H]2CO[C@]3(O)CC(=O)C=C[C@@]3(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)c(O)c1	2356499180	XCLZLXHEWADJTE-LKPIPVGTSA-N	484.454	-2.352	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	100776103	YFKTUCLAEHYWLL-KWOXZWRMSA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O	26969607	MCORMQOLKOFMKM-ULQDDVLXSA-N	490.565	-2.131	30	1	JAEF	
CCOC(=O)[C@H](CO)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(OC)[C@H]3N[C@H]3CN21	473234898	FSUJQJVSNMGSCW-PECQGBDZSA-N	450.448	-1.682	30	1	JAEF	
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@H](O)[C@@H](O)COC(=O)c1cc(O)c(O)c(O)c1	2356481365	NKUMECHNWXWONJ-ZZCKCESHSA-N	484.366	-1.416	30	1	JAEF	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	13783396	IWVCMVBTMGNXQD-CALHBNGJSA-N	460.439	-1.244	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](N/C(Cc2cccs2)=N\S(C)(=O)=O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	71317685	VESFDDDVZKQJPI-IUNOTWKLSA-N	491.544	-1.807	30	1	JAEF	
C[C@@]12O[C@H]1[C@@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)C=Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356427115	ORLYRCMBFVQMPC-YXGJVEELSA-N	492.477	-1.184	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356468973	WXQNHYCVTYUIEE-SLTVNIPUSA-N	488.486	-2.573	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	257660576	YFKTUCLAEHYWLL-VSOGMFKASA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
C[C@]12O[C@H]1[C@@H](OC(=O)/C=C/c1ccccc1)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	1857604625	NUTXJCIINLOOGO-AGIXEMJUSA-N	492.477	-1.184	30	1	JAEF	
CN(C)[C@@H]1[C@@H](O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	103001575	CDUYHHLRMDLJHU-XYJURTCESA-N	462.455	-2.079	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]1[C@@](O)(CO)[C@H]1O[C@@H]12	104367855	CHSDMOZSQFIUGK-RQBDXDAKSA-N	476.475	-2.631	30	1	JAEF	in-man
O=C[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H](O)[C@H](O)CO	17259264	JYJNKJHPALROCD-PBBOXJOXSA-N	482.350	-1.435	30	1	JAEF	
CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)CN2C1	26975167	MOKDCIFGRFQCFE-IMVAWKHASA-N	488.460	-2.571	30	1	JAEF	
C=C1c2c(Cl)ccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	169693481	YKYBWGJKLYMCFI-IKHBEOKZSA-N	476.869	-1.038	30	1	JAEF	
C[C@H]1c2cccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	169719845	NJDYMGLCQQPMJN-SBDYJFEXSA-O	459.475	-1.457	30	1	JAEF	
C[C@H]1NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O	238769688	NZFQDHZWYOBUCF-OWCOYPGDSA-N	452.508	-1.626	30	1	JAEF	
OC[C@H](O)[C@@H](O)[C@@H](OCc1cccc(C(F)(F)F)c1)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653699241	LHEUVZFCVLBQMD-VAPAVYSHSA-N	473.486	-1.620	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	2356600968	FPYKJQSRWXKDRY-WYWCTQQKSA-N	473.431	-3.402	30	1	JAEF	
CC#Cc1cn([C@H]2C[C@H](O)[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	169346222	OQZBPTMLBPHVIH-QXFUBDJGSA-N	492.163	-1.143	30	1	JAEF	
CNCC(=O)N(C)[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@@H]2[C@H](O)CNC(=O)[C@@H]2N1	238780681	UVPMSKRAZBXYRJ-IQRZWSQTSA-N	459.460	-5.649	30	1	JAEF	
CCCCCCCCCCO[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	100034433	WOQQAWHSKSSAGF-PEJNJVLQSA-N	482.567	-1.232	30	1	JAEF	
CC(C)CC(=O)O[C@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	100778969	CHSDMOZSQFIUGK-IOUSXLOESA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
C[C@@H]1O[C@H](O[C@H]2[C@H]3O[C@H]3[C@H]3[C@@H](O[C@H]4[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]4O)OC=C[C@H]32)[C@H](O)[C@@H](O)[C@H]1O	2356476715	IZUBISXPQXRBMI-COCQKFLRSA-N	492.474	-4.467	30	1	JAEF	
CC(C(=O)NCCNC(=O)CCCC(=O)N(C)O)C(=O)NCCNC(=O)CCCC(=O)N(C)O	5579328	SAMNZTSYBSAZFU-UHFFFAOYSA-N	488.542	-1.877	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	169700647	OWFJMIVZYSDULZ-HHGNPJMESA-N	460.439	-1.400	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](O)CS)[C@@H](O)[C@H]1O	1772577826	YWFOJPAEHVNXDL-YTMOPEAISA-N	450.455	-3.304	30	1	JAEF	
N#C[C@H](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)c1ccccc1	8551411	XUCIJNAGGSZNQT-AFBMJRQKSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)/N=C(\O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O	28641469	YBRKRYFZKHICLS-AUUVACHUSA-N	475.440	-2.562	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	95636225	LLLQOXKKJGDQQF-CQTZNVIOSA-N	454.513	-2.012	30	1	JAEF	in-vitro
C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@H]21	95909581	JNPXCTROEJQHKD-JELSDINESA-N	490.458	-3.127	30	1	JAEF	biogenic,in-vitro
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356721945	UBCIGIQUSJCYTQ-LMNRICCLSA-N	464.508	-1.830	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100780172	UXVKRHYINVOVAM-IUISMZKHSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@H]12	253714319	ZTMKJKRDEFDBTG-DWXWKNJNSA-N	480.518	-1.917	30	1	JAEF	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@]12O[C@@](CO)(CC[C@@H]1O)[C@H](O)[C@H](O)[C@@H]2O	2356482961	CMFQFGRIXPQUPV-ORSYRQGHSA-N	458.460	-1.537	30	1	JAEF	
CC(=O)N[C@H](CS)C(=O)N[C@@H]1[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	14611723	MQBCDKMPXVYCGO-KYDPSANCSA-N	486.496	-6.452	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1	238784975	OLRLUJCFUDJRGB-LWZURRPWSA-N	458.460	-2.582	30	1	JAEF	
COc1ccc([C@@H]2CO[C@@]3(O)CC(=O)C=C[C@@]3(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)c(O)c1	2356499179	XCLZLXHEWADJTE-KQAOTRMSSA-N	484.454	-2.352	30	1	JAEF	
CN1C[C@@H](O)[C@@H]2NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3N(C)C(=O)C/N=C/N)=N[C@H]2C1=O	83922459	VMULEITVZASJMA-ZNOGXJEQSA-N	486.486	-5.539	30	1	JAEF	in-vitro
COc1cc(CC#N)ccc1O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356517311	FLQFEHUBZHWSIB-ZGXTUFTJSA-N	471.459	-2.208	30	1	JAEF	
CC(C)(C)[C@@H](O)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35062160	XLQHUZMFAIRQAT-YEFHITBRSA-N	460.469	-1.347	30	1	JAEF	in-vitro
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C=CC1=CC=CN(CC(=O)O)C1	2356875337	ZOYBTZPTDSSBPT-HUPAOIDQSA-N	495.481	-1.057	30	1	JAEF	
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCN=C(N)N	16051599	RWZMJXITHWDHNE-BHYGNILZSA-N	486.595	-2.455	30	1	JAEF	in-vitro
CCCC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747874	DHBXLELJLORFNB-GJQNZDIXSA-N	458.504	-1.758	30	1	JAEF	
O=C(OCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	2356783922	MOOJZGCWXISCRP-UYDZFFJVSA-N	453.447	-1.491	30	1	JAEF	
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(COC(=O)CCC=O)=CC[C@H]12	2356381358	KAGJZQWGUXMZSJ-LZJSBTBBSA-N	472.443	-1.699	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356567903	CIUGSLVDBAZXLJ-OGTMDDDASA-N	497.413	-4.216	30	1	JAEF	
C=C(C)C[C@@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40974966	CMBJKWHFKHWULZ-BDMGVTFQSA-N	457.469	-1.461	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(=C(N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	2356821210	FYDOORKXBWEKQM-LIRZVYMOSA-N	460.439	-1.400	30	1	JAEF	
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(COC(=O)CCC=O)=CC[C@@H]12	2356381357	KAGJZQWGUXMZSJ-DCZUPLAFSA-N	472.443	-1.699	30	1	JAEF	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	100600046	JLGOGFIHBRJQHY-ZZZGEFRCSA-N	460.439	-1.400	30	1	JAEF	
N[C@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	40767384	PBEMIYNDYCTQGI-WOPDTQHZSA-N	486.503	-2.067	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)N(O)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49000095	SPFRCPQNNGBSDY-ZYGBAOOYSA-N	474.500	-1.706	30	1	JAEF	
O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@H](O)[C@@H](OC(=O)C=Cc3ccc(O)c(O)c3)[C@H](O)[C@H]2O)C=C1	2356567557	ZFGSMBPBMKZCPY-DSTKQXLTSA-N	492.433	-1.179	30	1	JAEF	
N#C[C@H](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)c1ccccc1	299816401	XUCIJNAGGSZNQT-ULQZOOHCSA-N	457.432	-3.108	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	2356379093	HUIYHYRPRGTYKA-SARAFVHQSA-N	486.514	-1.622	30	1	JAEF	
C=C[C@@H]1[C@H](C=CC2=CN(CCO)CC=C2)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356826184	HIGJHZUFMLQPDX-DQHFYHPGSA-N	481.498	-1.150	30	1	JAEF	
C=C1CO[C@@]2(CO[C@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C(C)=CC[C@H]12	2356415480	MCGBJAYWLFYYJH-YAIYXWMKSA-N	460.476	-2.441	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356614109	HWHQUWQCBPAQQH-DIXRPHJFSA-N	488.439	-6.703	30	1	JAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O	85967126	PUMXWMGECQIOGB-YHOZGZDZSA-N	458.460	-3.014	30	1	JAEF	in-man
CCCCCCCC(=O)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	2356605498	IKEWAMWVJFCTAE-HNIWJXFLSA-N	468.496	-2.486	30	1	JAEF	
CC[C@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)C[C@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@](O)(CO)[C@@H]12	2356785300	SFNPKJAVSVEQDC-KTNONNKVSA-N	460.476	-1.602	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)[C@@H]1[C@@H](O)[C@@H]1[C@@H](CS)c3cccc(O)c3C(=O)[C@H]1[C@H]2O	253687481	LMLAUSQWRJBWHY-BVNBPZKBSA-N	478.523	-1.273	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@H]12	100303021	OWFJMIVZYSDULZ-RIZXEDQZSA-N	460.439	-1.400	30	3	JAEF	in-vitro
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@H]1CC=C(C)CC1	2356471733	XRWDATSBHNHGKZ-ZOOVLWLXSA-N	476.519	-2.070	30	1	JAEF	
COC1=C(N[C@@H](CCC(N)=O)CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)C[C@@](O)(CO)CC1=O	2356651675	WWWNCXCUDMPGJY-QKWXZUTBSA-N	464.468	-4.029	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	59998068	LLLQOXKKJGDQQF-YHHCQQKOSA-N	454.513	-2.012	30	1	JAEF	in-vitro
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052369	ILRMEXURGOFHMQ-BXMRNYJCSA-N	481.567	-1.353	30	1	JAEF	in-man
N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O	36140580	SWQONBMWTIHHBM-RYUDHWBXSA-N	471.519	-3.338	30	1	JAEF	
COC(=O)CC[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	40401356	KGLBWGMWMUIIEK-GDFXLYOZSA-N	463.439	-1.010	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356655138	YTVHEBFGELBKBL-UMKTWGFDSA-N	472.443	-2.214	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356751570	SKZCJTQPKMYOFX-MEYOTJAKSA-N	497.413	-4.216	30	1	JAEF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C/C(=N\O)[C@@H](C(=O)O)C4)C3)[C@H](C)[C@H]12	27517821	MGSFROFNWVQYKJ-TWTNJKAESA-N	482.515	-1.023	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	2356506536	MFHPGRSZZURBST-DHWSYENGSA-N	499.516	-1.079	30	1	JAEF	
CC(=O)C=CC=C(C)C(=O)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	2356683533	YFKTUCLAEHYWLL-GMEUXGHSSA-N	478.447	-3.755	30	1	JAEF	
CCCCCCC[C@@H](O)C[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	53683432	IMFJFQAURAFEAH-WXZRAZJNSA-N	454.513	-2.276	30	1	JAEF	in-vivo
N#CCc1c[nH]c2cccc(O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	257724836	YWQNATCXFBWYHU-JWRVSUCVSA-N	496.469	-2.763	30	1	JAEF	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]1O[C@@H]1[C@]21C=C([C@H](C)O)C(=O)O1	2356392939	UQXYPTGJEROWIM-YSKBTZLGSA-N	486.426	-3.168	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	100823892	HUIYHYRPRGTYKA-KXEHVCSASA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
C=C[C@H](CCCCC)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	2356420960	SSIWNCYQUXTPDX-NUJYIJETSA-N	452.497	-2.238	30	1	JAEF	
O=C(C=Cc1ccccc1)OC[C@H]1O[C@H](O[C@@H]2C=C[C@H]3[C@H](O)[C@@]4(CO)O[C@H]4[C@@H]3O2)[C@@H](O)[C@H](O)[C@H]1O	2356518242	KEUKDVIGAVVGLF-AUTHDVRISA-N	492.477	-1.531	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27558953	XAYLLDRUDUIGHS-ZROIDTBISA-N	456.543	-2.134	30	1	JAEF	
NC(N)=NCCC[C@H](NC(=O)CN1CCN[C@H](CCCN=C(N)N)C1=O)C(=O)c1nccs1	29125329	AWIQGIMATAEJMQ-QWHCGFSZSA-N	480.599	-2.282	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	253981663	KTUXFHGUHYRDNF-USQPOLIFSA-N	460.439	-1.244	30	1	JAEF	
OC[C@H](O)[C@@H](O)[C@@H](OCc1cccc(C(F)(F)F)c1)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653699242	LHEUVZFCVLBQMD-PDNBFZQFSA-N	473.486	-1.620	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)[C@@H](O)[C@H]3C(=O)c4c(O)cccc4[C@H](CS)[C@H]3[C@H](O)[C@@H]12	38140672	LMLAUSQWRJBWHY-SLUKSWBFSA-N	478.523	-1.273	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[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	2356449596	QZPVSTDMMLQZNZ-RAEUFONASA-N	492.518	-2.811	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H](N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27558947	XAYLLDRUDUIGHS-VCHBTMOCSA-N	456.543	-2.134	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356586190	PCNDZKRTANOUCK-DXNRTYHRSA-N	458.460	-1.933	30	1	JAEF	
COC1=C(N[C@@H](CCC(N)=O)CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)C[C@](O)(CO)CC1=O	2356651672	WWWNCXCUDMPGJY-FEAMWRIJSA-N	464.468	-4.029	30	1	JAEF	
COc1ccc(C(=O)OC[C@]2(O)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC=C[C@H]3[C@H]3O[C@@H]32)cc1	2356723126	ZDQYDJKTKMJWEL-CGXAJHJESA-N	496.465	-1.717	30	1	JAEF	
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)[C@H](O)CCN[C@H](O)CCN	2356786437	ARKABZMFVMPBBT-IEBWSBKVSA-N	492.618	-1.375	30	1	JAEF	
CC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](O)C(=O)O[C@@H]3C[C@@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]4[C@@]1(O)OC[C@@]342	95909256	OLMFRLBQWIPVRA-HASFKBQHSA-N	452.456	-1.177	30	1	JAEF	biogenic,in-vitro
CC(C)(O/N=C(/C(=O)N[C@H]1CN(/C(O)=N/S(C)(=O)=O)C1=O)c1csc(N)n1)C(=O)O	26568530	MFLFBIXEISYVOG-ADBSPTDTSA-N	462.466	-1.490	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257445895	ILRMEXURGOFHMQ-GIXDWBGYSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
C=C[C@H]1[C@H](C=CC2=CC=CN(CCO)C2)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356862268	UYKHIULAEKEUGZ-UYJQLGAFSA-N	481.498	-1.150	30	1	JAEF	
CC(C)[C@H](N)/C(O)=N/S(=O)(=O)CC(=O)N[C@@]1(C(=O)O)[C@@H](O)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21	13839765	XQLMQZYDYIYOIJ-JTWKAETMSA-N	475.524	-2.493	30	1	JAEF	
O=C(O[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OCC[C@H]21)c1ccc(O)cc1	2356599189	QDTCMYWFUPXQPA-VJAPJZMISA-N	484.454	-2.144	30	1	JAEF	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C=O)CC(=O)O)[C@@H](C)O	1857629586	JKTLLCYYWFSDDM-CFBOFPRSSA-N	460.484	-2.267	30	1	JAEF	
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@]4(CO4)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	255226381	LJBYJGZXIHCCPX-XNOIKFDKSA-N	486.423	-6.523	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356644837	VEHNETVJRDZYOL-HUGQBSPZSA-N	455.463	-1.391	30	1	JAEF	
COc1ccc(/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	103251774	IRKKMTUMDCFJPJ-ODOXIWHYSA-N	455.463	-1.282	30	1	JAEF	
N#C[C@H](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)c1ccccc1	299816400	XUCIJNAGGSZNQT-UEHKQFCWSA-N	457.432	-3.108	30	1	JAEF	
C[S@](=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356726196	IKQHPOZBQMEURD-MUMWGTGKSA-N	481.567	-2.048	30	1	JAEF	
CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O)[C@@H]3CC[C@H]2C1=O	38149131	HSVHZOUHWRBQPE-NYQHMVACSA-N	498.529	-1.270	30	1	JAEF	
CCCC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747876	DHBXLELJLORFNB-VEUKSASBSA-N	458.504	-1.758	30	1	JAEF	
CC(C)C[C@H](S)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	1857574793	WCNOTVCFQMGSEM-DRWORNMOSA-N	477.521	-1.127	30	1	JAEF	
OCc1cc([C@@H](O)[C@H](CC#Cc2ccc(O)c(O)c2)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356740949	YOOSKCNZVNLNNM-NYKKKEQHSA-N	492.477	-1.044	30	1	JAEF	
C[S@+](CC[C@H](NC(=O)CCN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	72106240	RJZNUPICQWHSDJ-VXUVVZHOSA-O	470.532	-2.416	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	2356379092	HUIYHYRPRGTYKA-FQMMMVTHSA-N	486.514	-1.622	30	1	JAEF	
C=C[C@H](CCCCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	2356542739	DPBPIQZVUPQHCO-NYKWGQHPSA-N	468.496	-3.266	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	100778966	CHSDMOZSQFIUGK-BDIQTCJLSA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)CC(=O)NO)[C@@H](O)[C@H]1O	58650246	LNQDDLRGTAFRLA-VWJPMABRSA-N	477.327	-3.089	30	1	JAEF	in-vitro
N#C[C@@H](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)c1ccc(O)cc1	257418418	FPYKJQSRWXKDRY-JCGJZIRCSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
CC(=O)N[C@H](CS)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	26503052	MQBCDKMPXVYCGO-ABCMQVHVSA-N	486.496	-6.452	30	1	JAEF	
C=C[C@@](C)(CC/C=C(\C)CO)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	238755423	AERYFVMMYBNMCL-LIFHZFPESA-N	464.508	-2.069	30	1	JAEF	
C=C(C)[C@@H]1CC=C(C(=O)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1	238786060	KQXMDESMTLNXQS-LPSLKXKLSA-N	460.476	-1.905	30	1	JAEF	
OC[C@H]1O[C@@H](O[C@@H]2OC=C(CO[C@@H]3OCC[C@H](O)[C@@H]3O)[C@@H]3[C@H](O)[C@@H]4O[C@@H]4[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	255219793	IMEGVKSWPUMUQL-FQCVRPRWSA-N	478.447	-4.098	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356516333	UXVKRHYINVOVAM-LXHVAYHNSA-N	464.508	-1.832	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	4019701	KTUXFHGUHYRDNF-PXOLEDIWSA-N	460.439	-1.244	30	3	JAEF	investigational
C#C[C@H](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)c1ccccc1	95564907	VJFDSEIGDISJPR-VGGVHLBPSA-N	456.444	-2.998	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)Cc2ccccc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205915330	UTEHXHKVJWZVGL-NYMASUJMSA-N	450.448	-2.385	30	1	JAEF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC1=O	2356696420	YCBJMRAKRXYGPU-ADLLZNHASA-N	452.508	-1.626	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@]2(C)[C@]12CO2	85849840	HUIYHYRPRGTYKA-KZQHDBFJSA-N	486.514	-1.622	30	1	JAEF	in-man
C[C@@H]1O[C@H](O[C@H]([C@H](O)C=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	2356306753	RHQPGSODOCTEJH-WKBZLIGLSA-N	472.443	-2.557	30	1	JAEF	
CS(=O)(=O)CCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356782386	DYHNNXNLQRZJKH-QLDMKTHXSA-N	467.540	-1.743	30	1	JAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1C=CC1=CN(CCO)CC=C1	2356822344	FULIFTFCLCAIRY-UHAHWRFQSA-N	495.525	-1.061	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](N/C(CC2=CCCCC2)=N\S(C)(=O)=O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	71316208	NWBBJEBJAWOASK-RMIBSVFLSA-N	489.547	-1.221	30	1	JAEF	
N[C@H](CCC(=O)N[C@H](CS)C(=O)N[C@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O)C(=O)O	2356404113	CWZUUVJNFPMPBR-ZYUZMQFOSA-N	482.537	-2.558	30	1	JAEF	
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@H](O)[C@H](O)COC(=O)c1cc(O)c(O)c(O)c1	2356481363	NKUMECHNWXWONJ-NONVJHHQSA-N	484.366	-1.416	30	1	JAEF	
C=C[C@H](CCCCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2356542737	DPBPIQZVUPQHCO-IKZWJGBASA-N	468.496	-3.266	30	1	JAEF	
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O	96095041	FXWALQSAZZPDOT-NMUGVGKYSA-N	481.601	-3.644	30	1	JAEF	in-vitro
C[S@+](=O)(C[C@H](N)C(=O)O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842922	ZVWBPPDHZXKSKC-OTNRRNHLSA-O	496.504	-3.665	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)c(OC)c1	2356542775	FDAQJXACAULHIV-CSTBRSEYSA-N	472.487	-1.546	30	1	JAEF	
O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	147949624	SCIGYBYAZUFDLA-FPIOKCPMSA-N	492.477	-1.326	30	1	JAEF	
CS(=O)(=O)OC[C@H]1O[C@@H](O[C@H]2O[C@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	2356439831	DMSAPHVBLLXFMX-IIOIBCISSA-N	498.481	-5.429	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[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	2356449595	QZPVSTDMMLQZNZ-QZDBAQBMSA-N	492.518	-2.811	30	1	JAEF	
C=C[C@]1(C)CC[C@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997066	AINNVCLTLJOODL-YMTFRNQESA-N	464.508	-1.830	30	1	JAEF	in-man
CS(=O)(=O)C[S@](=O)C[S@@](=O)C[S@@](=O)C[C@@H](/N=C(\O)CC[C@@H](N)C(=O)O)C(=O)O	13508380	YJXVNZXKWINDJO-AMOPNVEDSA-N	482.580	-2.249	30	1	JAEF	endogenous,in-man
CCOC(=O)[C@H](CO)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21	473234897	FSUJQJVSNMGSCW-NAQXVJPESA-N	450.448	-1.682	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	86037925	VLKZOKSLKIEMBT-DCCUZPTMSA-N	458.460	-1.934	30	1	JAEF	in-man
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	94437831	LLLQOXKKJGDQQF-HPXGUYDJSA-N	454.513	-2.012	30	1	JAEF	in-vitro,metabolite
CNC1=CC(=O)c2c(c(Cn3c(=O)c(F)cn([C@H]4C[C@H](O)[C@@H](CO)O4)c3=O)c(C)n2C)C1=O	1857610927	TZPZGHRIOXHHEN-NUEKZKHPSA-N	462.434	-1.033	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356422438	CQJGQAIBCUHQAS-SNGQQOTBSA-N	474.459	-2.229	30	1	JAEF	
NC(N)=NCCC[C@@H](N)C(=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	169332176	JPBLSVNUKDDJAB-WJPNZYKRSA-N	478.551	-6.577	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997071	UXVKRHYINVOVAM-ALSSJACRSA-N	464.508	-1.832	30	1	JAEF	in-man
C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	169719838	JJCWPQJDGPQBDU-OWRQVUSUSA-O	459.475	-1.323	30	1	JAEF	
NC(N)=NC(=O)CCNC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O	27189088	RPWCQFSJVMOKQP-HNNXBMFYSA-N	452.537	-1.207	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C)[C@]12CO2	38143570	HUIYHYRPRGTYKA-LPKNQZSOSA-N	486.514	-1.622	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	936069422	PMJXYABPGXMLDM-NPGQELSCSA-N	476.438	-2.756	30	1	JAEF	in-vitro
C[C@H]1O[C@@H](O[C@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O	2356322037	OZIOWHWTZWIMCZ-YYJNFWKISA-N	488.439	-6.703	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[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	2356449598	QZPVSTDMMLQZNZ-ZVQIOXMISA-N	492.518	-2.811	30	1	JAEF	
COc1ccc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	2356784938	QSRPUECPQQYEBY-GAUGTXIDSA-N	469.490	-1.088	30	1	JAEF	
COC1=C(N[C@@H](CO)C(=O)O)C[C@@](O)(CO)CC1=NCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356855881	RUEKEQPTPAGXDH-QPJBAIHUSA-N	494.450	-4.819	30	1	JAEF	
CO[C@@H]1C(N[C@H](C(=O)O)[C@H](C)O)=C[C@](O)(CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)CC1=NCC(=O)O	2356861906	UUYGQNWMNPMULJ-VIRQVIDASA-N	478.451	-3.575	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	95593629	AOMOJMFQSLZWRN-SDIOBWGASA-N	462.492	-2.171	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	238771660	BJXGYGPBNHMYHC-QBTDAPNDSA-N	497.413	-4.629	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O	2356426104	PUMXWMGECQIOGB-BWTSFANYSA-N	458.460	-3.014	30	1	JAEF	
CC(=O)ON[C@@H]1[C@H](O[C@@H]2[C@H](O[C@H](C=O)CO)O[C@H](C)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O	2356554174	QPLRVRFJKJQXLN-BVLJPRNBSA-N	455.413	-4.710	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	257439485	HUIYHYRPRGTYKA-MQBGNFFXSA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
CCCCCCCC(=O)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	2356605501	IKEWAMWVJFCTAE-QIMWAFSKSA-N	468.496	-2.486	30	1	JAEF	
N=C(N)NCC(=O)N(O)[C@H](CCC(N)=O)C(=O)NC[C@@H]1O[C@H](c2cnc(O)nc2O)[C@@H](O)[C@H]1O	2356411724	XDEYHXABZOKKDZ-XBMDKGLMSA-N	486.442	-4.499	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O	27560661	UWQRPHYOWRTLLO-FBHFSLSBSA-N	456.543	-2.134	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	257724846	YWQNATCXFBWYHU-YSGQHOSKSA-N	496.469	-2.763	30	1	JAEF	endogenous,in-man
CCCOC(=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1	26980265	AFCCJCSIZIXHJQ-VZUNVNKESA-N	452.449	-1.075	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)O1	85997076	CXCRZTANOZWBHN-RDWVGARMSA-N	464.508	-1.832	30	1	JAEF	in-man
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257376536	AINNVCLTLJOODL-IAHMQFECSA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257566541	VLKZOKSLKIEMBT-BJGWUSBGSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
COC1=C(N[C@H](CCC(=O)O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@](O)(CO)CC1=O	2356644574	LELNPYJXQDAQQF-QKCWLHGTSA-N	465.452	-3.430	30	1	JAEF	
C=C1C(=O)O[C@H]2[C@H]3C(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@H]12	2356653395	IOJDTSXILUNAAJ-HYTBUSDESA-N	480.466	-1.322	30	1	JAEF	
CCCC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747875	DHBXLELJLORFNB-TVIGASMMSA-N	458.504	-1.758	30	1	JAEF	
COc1cc(CC#N)ccc1O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356517310	FLQFEHUBZHWSIB-VNGYFBGRSA-N	471.459	-2.208	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1	85599292	FSCNUJMKSQHQSY-HFRGQQPVSA-N	458.460	-1.934	30	1	JAEF	in-man
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593611	OOGAQHVYHLPICD-CGDVOEJRSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](CO)O[C@H](OCC=O)[C@H](NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O	2356831966	HYNRGMFOPBCTJM-YDVNINHSSA-N	466.440	-4.886	30	1	JAEF	
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)OC3=c4ccccc4=N[CH+]3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	70451240	XDSLMMDYPLBUKV-SAZHGUIESA-N	484.434	-3.605	30	1	JAEF	biogenic,in-vitro
C=C[C@](C)(CC/C=C(\C)CO)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	70454224	DPZKDTYWRPFLJI-VGRUXQEKSA-N	464.508	-2.070	30	1	JAEF	biogenic,in-vitro
O=C(O[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21)c1ccccc1	257427401	GOHHRVCULPSXEU-XBSHKXSPSA-N	466.439	-1.726	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	169298877	IWVCMVBTMGNXQD-AEIWSQSDSA-N	460.439	-1.244	30	1	JAEF	
C=CC=C(C=C)C=CC(=O)O[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12	2356707899	APDCSTYYKSBVJD-CWZICDKQSA-N	494.493	-1.185	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccc(O)cc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14455448	KSAPVDOWZWODPA-DAGSAVBMSA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
C=C[C@@]1(C)CC[C@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997068	AINNVCLTLJOODL-QJJZMANZSA-N	464.508	-1.830	30	1	JAEF	in-man
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCCN(CCO)CCO)=C(C)C1=O)[C@@H]2COC(N)=O	169336271	ZTMKJKRDEFDBTG-RUGRQLENSA-N	480.518	-1.917	30	1	JAEF	
CC(=O)N[C@H](CS)C(=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	238748406	MQBCDKMPXVYCGO-YPSRTTBCSA-N	486.496	-6.452	30	1	JAEF	
NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1	621478165	FQAFEVIQMDNHMC-XDQVBPFNSA-N	483.551	-2.562	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	2356696659	JSQKCXPOJUGOCX-IWWCPIKWSA-N	474.459	-2.876	30	1	JAEF	
C=C[C@@H]1[C@H](C=CC2=CC=CN(CCO)C2)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356862265	UYKHIULAEKEUGZ-DQHFYHPGSA-N	481.498	-1.150	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	14589791	VLKZOKSLKIEMBT-MVCOBZCTSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
CCCC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356747873	DHBXLELJLORFNB-AXIJOQEDSA-N	458.504	-1.758	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356523023	CXCRZTANOZWBHN-ZHSOWWPPSA-N	464.508	-1.832	30	1	JAEF	
C=C(C)[C@H](O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c2c1O	84732382	XSPWOFSAKVZGQN-XREQLKKTSA-N	454.428	-1.351	30	1	JAEF	
C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CC	85507376	VOYCGVJWILNBRL-NXBNEJRMSA-N	460.476	-1.290	30	1	JAEF	biogenic,in-vitro
N#C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	85909279	YGHHWSRCTPQFFC-HNWXKXDASA-N	457.432	-3.108	30	1	JAEF	in-man
C[S@+](=O)(C[C@@H](N)C(=O)O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842914	XXMQXWFVRILXEO-OCUJSXMFSA-O	495.520	-4.092	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238761886	BJXGYGPBNHMYHC-WTNVSIAOSA-N	497.413	-4.629	30	1	JAEF	
N[C@H](CCC(=O)N[C@H](CS)C(=O)N[C@@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O)C(=O)O	2356404112	CWZUUVJNFPMPBR-UTINFBMNSA-N	482.537	-2.558	30	1	JAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C[C@@H](O)S(=O)(=O)O	2356410628	QDAWOIKUWDZURL-XRPPFYCMSA-N	456.422	-2.858	30	1	JAEF	
C=C(C)C(=O)O[C@H]1CC=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356460427	UZXGNYNJHUUTOS-OJZZKLONSA-N	494.493	-1.076	30	1	JAEF	
CSCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356782229	DEVGBJBLPJIRTA-NIWWQBQFSA-N	451.541	-1.453	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	257439484	HUIYHYRPRGTYKA-MGEOJCAQSA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@@H](CCN=C(N)N)C(=O)O)C3=O)N1C[C@@H]1N[C@H]12	169360227	CULMDSJQHIJSBM-DXQPQLPFSA-N	477.478	-2.904	30	1	JAEF	
C[C@H](NC(=O)C/N=C1/N[C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]12)C(=O)N[C@H](CCCN)C(=O)O	653873770	BZUSXSVDHZCNIV-UJHHCITNSA-N	495.625	-1.063	30	1	JAEF	
N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	27885852	GDBVKVYAIIYDEM-AJNGGQMLSA-N	499.546	-3.874	30	1	JAEF	
C=CC=C(C=C)C=CC(=O)O[C@@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356707901	APDCSTYYKSBVJD-HOABITJZSA-N	494.493	-1.185	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@H]3OC[C@@](O)(CO)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	238788669	PCNDZKRTANOUCK-FKGJNOFZSA-N	458.460	-1.933	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@]1(CO)CO1	36413919	SCVCWUHUBWSKHS-HHMGCPFTSA-N	488.538	-3.300	30	1	JAEF	in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@@H]12	43006926	ZTMKJKRDEFDBTG-PHKAQXKASA-N	480.518	-1.917	30	1	JAEF	
O=C1N/C(=N/S(=O)(=O)c2cccc3ccccc23)S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	299839106	QAMHOLOWAHOZLN-BWOYXGKQSA-N	454.482	-1.082	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1OC[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	2356565409	WBFVQBBRVFLSFY-WUKKAGDOSA-N	492.518	-3.017	30	1	JAEF	
NC[C@@H]1CC[C@H](N)[C@H](O[C@H]2[C@@H](O)[C@@H]([C@@H]3O[C@H](CO)[C@H](O)[C@H](N)[C@@H]3O)[C@@H](N=C(N)N)C[C@H]2N)O1	253638722	OWMQCKYHAPXHMI-YPKJFUNPSA-N	477.563	-5.678	30	1	JAEF	
C[C@H](c1ccc(O)cn1)[C@H](C)[C@H](N)C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@@H](O)[C@H]1O	888075714	MUYOCJNYLOJXQK-QTGURFNSSA-N	492.485	-1.815	30	1	JAEF	
COc1ccc([C@H]2CO[C@]3(O)CC(=O)C=C[C@@]3(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)c(O)c1	2356499177	XCLZLXHEWADJTE-BJSFPJHHSA-N	484.454	-2.352	30	1	JAEF	
O=C(OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	255238941	MWMWUAQALQTNGV-LHBWGZIGSA-N	482.438	-2.020	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	257439486	HUIYHYRPRGTYKA-QLCJYSHRSA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc2)C1=O	299815582	PACJEKLQHDYZPF-CEBWABQLSA-N	458.449	-3.091	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12)c1ccc(O)cc1	2356599190	QDTCMYWFUPXQPA-VKMZHUQHSA-N	484.454	-2.144	30	1	JAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	100826868	YGHHWSRCTPQFFC-HDSKUFSVSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
O=C[C@@H](O)[C@H](O)[C@@H](OC(=O)c1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)[C@@H](O)C(=O)O	2356678278	ZQLDBEZNEXXLJV-ZVFUCBCXSA-N	490.370	-4.151	30	1	JAEF	
CC1(C)[C@@H]2C[C@@H]1C(CO[C@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)=CC2=O	2356490406	HCMHWMWYTYWIRS-RYRXVVOXSA-N	460.476	-2.561	30	1	JAEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H](O)[C@H](C)[C@@H]2[C@@H]1O	2356540331	UIUPSHYSTLJURC-HHDIYMPRSA-N	460.520	-1.305	30	1	JAEF	
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593615	ILRMEXURGOFHMQ-ZVJTUBOHSA-N	481.567	-1.353	30	1	JAEF	endogenous,in-man
C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	169719840	JJCWPQJDGPQBDU-WEAOOFOYSA-O	459.475	-1.323	30	1	JAEF	
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc2)C1=O	195487540	PACJEKLQHDYZPF-RPQOBVDCSA-N	458.449	-3.091	30	1	JAEF	
CC(=O)/C=C/C=C(\C)C(=O)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	257660573	YFKTUCLAEHYWLL-AWMWIZQKSA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356422439	CQJGQAIBCUHQAS-VJFRKJJESA-N	474.459	-2.229	30	1	JAEF	
CSCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356782230	DEVGBJBLPJIRTA-OCWNRFHNSA-N	451.541	-1.453	30	1	JAEF	
C[C@@H]1O[C@H](O[C@H]2[C@H]3O[C@H]3[C@H]3[C@@H](O[C@H]4[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]4O)OC=C[C@H]32)[C@H](O)[C@H](O)[C@H]1O	2356476716	IZUBISXPQXRBMI-DUUHXWMNSA-N	492.474	-4.467	30	1	JAEF	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@]1(CO)CO1	87529548	SCVCWUHUBWSKHS-RFELKOMWSA-N	488.538	-3.300	30	1	JAEF	in-vitro
NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CS	621478483	VLQYJQPSDMJTBP-UKKRHICBSA-N	475.553	-3.447	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O	27561374	YBXYPMVTWBRFAI-SAVGLBRCSA-N	493.582	-2.122	30	1	JAEF	
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)cc2)C1=O	299815584	PACJEKLQHDYZPF-IZYXRYSXSA-N	458.449	-3.091	30	1	JAEF	
C[S@@+](=O)(C[C@@H](N)C(=O)O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842920	ZVWBPPDHZXKSKC-DHAQSHJFSA-O	496.504	-3.665	30	1	JAEF	
C[C@@H]1O[C@H](O[C@H]2[C@H]3O[C@H]3[C@H]3[C@@H](O[C@H]4[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]4O)OC=C[C@H]32)[C@H](O)[C@H](O)[C@@H]1O	2356476717	IZUBISXPQXRBMI-GDSKYMCBSA-N	492.474	-4.467	30	1	JAEF	
O=C(C=Cc1ccccc1)O[C@@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12	2356756912	BSYHSWKTXMTFNF-HOABITJZSA-N	492.477	-1.326	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	14517425	PKKMITFKYRCCOL-PMDCWZLCSA-N	478.501	-1.092	30	1	JAEF	endogenous,in-man
C=CCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1	64633937	JCISNAXPTBLTKI-XRXFFOJZSA-N	498.434	-4.497	30	1	JAEF	in-vitro
CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1	169332527	PXHAVYYXZYSZQE-QEJZJMRPSA-N	473.577	-1.364	30	1	JAEF	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@]1(CO)O[C@H](CO)[C@H](O)[C@H](O)[C@@]1(O)CC	2356374408	VOYCGVJWILNBRL-DTZAAGCRSA-N	460.476	-1.290	30	1	JAEF	
C=C[C@@H]1[C@H](C=CC2=CN(CCO)CC=C2)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356822343	FULIFTFCLCAIRY-REOGWMAISA-N	495.525	-1.061	30	1	JAEF	
CS(=O)(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356493009	ILRMEXURGOFHMQ-QJPDTAOJSA-N	481.567	-1.353	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356308040	LLLQOXKKJGDQQF-FVSYBLCUSA-N	454.513	-2.012	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12)c1ccc(O)c(O)c1	2356605376	DBUOUVZMYWYRRI-XSDXAWRUSA-N	498.437	-2.314	30	1	JAEF	
C=C(C)[C@H](O)Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(CO)cc(=O)c2c1O	2356762432	XSPWOFSAKVZGQN-DCLLFFJISA-N	454.428	-1.351	30	1	JAEF	
CC(C)(C)[C@H](O)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35062156	XLQHUZMFAIRQAT-MSVPNNSQSA-N	460.469	-1.347	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	13783397	IWVCMVBTMGNXQD-MZTJFGIHSA-N	460.439	-1.244	30	1	JAEF	
C[S@@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14593610	OOGAQHVYHLPICD-WLNQTRRJSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
C[S@+](CC[C@H](NC(=O)CNCCN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	72106725	HIXAODPNXVORCQ-DZTUTBRHSA-O	499.574	-3.216	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257419250	FSCNUJMKSQHQSY-HEBFAMPESA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC(=O)[C@H](C)[C@@H]2[C@H]1O	2356535632	FTOITBUDZWGLAG-BYGYXEQISA-N	458.504	-1.097	30	1	JAEF	
CCCCCCCCCC(=O)OC[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	98207954	DSDLUVQAJPJFTK-AJFJJNJGSA-N	496.550	-1.704	30	1	JAEF	in-vitro
C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12	523041821	IOJDTSXILUNAAJ-UWTDULGBSA-N	480.466	-1.322	30	1	JAEF	biogenic
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C)CC1	2356471732	XRWDATSBHNHGKZ-VFYXKRIZSA-N	476.519	-2.070	30	1	JAEF	
C[C@H]1O[C@@]1(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)C(C)(C)O	145869826	AMWMZTUSKRJAEO-NDUPQQTCSA-N	454.469	-3.414	30	1	JAEF	
C=C(C)[C@@H]1CC=C(C(=O)O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356416178	KQXMDESMTLNXQS-XQOPUCHYSA-N	460.476	-1.905	30	1	JAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O	13825422	GFOJSWCCTWFSJD-AXFHLTTASA-N	474.475	-5.417	30	1	JAEF	
CC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O	26833956	IKCAZSCHOAEZJI-WOPDTQHZSA-N	488.502	-5.027	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([C@H](O)[C@@H]12)[C@@](C)(O)c1cccc(O)c1C3=O	2356343636	ROBBXUWFDJWPEM-GVDMQJJZSA-N	458.423	-1.806	30	1	JAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1C[C@@H](O)S(=O)(=O)O	2356423899	FSKGYHNMYQCLEZ-NNRCUADHSA-N	470.449	-2.769	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257566544	VLKZOKSLKIEMBT-VHDXBSCKSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
C=C[C@@](C)(O)CCC=C(C)CO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356437757	GYCCKIFAOQLGEO-LAXSRNMHSA-N	464.508	-2.069	30	1	JAEF	
COc1ccc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1OC	2356784936	QSRPUECPQQYEBY-CHUNWDLHSA-N	469.490	-1.088	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	238786244	KNUPPNGCEAQRSV-FAUVKEILSA-N	472.487	-1.546	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@@H]1OC[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	2356565330	WBFVQBBRVFLSFY-GXRZUEIFSA-N	492.518	-3.017	30	1	JAEF	
CCOC(=O)[C@H](CO)NC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21	148674303	FSUJQJVSNMGSCW-QTPLQGJGSA-N	450.448	-2.096	30	1	JAEF	
CC1=CN([C@@H]2O[C@H]([C@H](NC(=O)[C@H](N)C[C@H](O)COC(=N)O)C(=O)O)[C@H](O)[C@@H]2O)C(=O)CC1=O	2356677991	MGKUNJNYGALFSO-VQOFOTPDSA-N	474.423	-3.705	30	1	JAEF	
C[C@@]12O[C@@H]1[C@H](OC(=O)c1ccc(O)cc1)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356833997	KKYDAAJGPBWSIB-HRYJRRNQSA-N	482.438	-1.878	30	1	JAEF	
CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1	26964377	WIFMSZDAOXTCIF-ZKJCPEAXSA-N	490.495	-1.296	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	94437833	LLLQOXKKJGDQQF-WYNUOZDISA-N	454.513	-2.012	30	1	JAEF	in-vitro,metabolite
O=S(=O)(O)/[N+]([O-])=C(/Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	263636116	CPWJYACJHRLMJJ-YVDWRTHQSA-N	464.474	-1.339	30	1	JAEF	
CO[C@@H]1C(N[C@H](C(=O)O)[C@H](C)O)=C[C@](O)(CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC1=NCC(=O)O	2356861903	UUYGQNWMNPMULJ-HZTWMCGLSA-N	478.451	-3.575	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997069	UXVKRHYINVOVAM-YBMDXVALSA-N	464.508	-1.832	30	1	JAEF	in-man
C=C[C@@](C)(O)CC/C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238788988	GYCCKIFAOQLGEO-MNJUWLBWSA-N	464.508	-2.069	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccc(O)cc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14455450	KSAPVDOWZWODPA-XXBVQWLWSA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	86037932	VLKZOKSLKIEMBT-LBUMMOJESA-N	458.460	-1.934	30	1	JAEF	in-man
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356308041	LLLQOXKKJGDQQF-HNQKPBNSSA-N	454.513	-2.012	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c12	2356466265	YWQNATCXFBWYHU-SHAGMPJHSA-N	496.469	-2.763	30	1	JAEF	
CCCCCCC[C@@H](O)C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	15605707	IMFJFQAURAFEAH-ZLSOQEJISA-N	454.513	-2.276	30	1	JAEF	in-vivo
COC1=C(N[C@H](CCC(=O)O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@](O)(CO)CC1=O	238768122	LELNPYJXQDAQQF-XJXGYPLNSA-N	465.452	-3.430	30	1	JAEF	
CON=C1C=C[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)S1	2356331827	RVFZVZXNAVTPPL-AOLDEFKGSA-N	499.491	-4.423	30	1	JAEF	
O=C1NC(=O)C(=Nc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(O)nc2O)C=C1[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356567900	CIUGSLVDBAZXLJ-IHSTZYPHSA-N	497.413	-4.216	30	1	JAEF	
C[S@](=O)CC[C@@H](O)CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	70454795	BQYGNURPVGQLBY-RYYNURSBSA-N	467.540	-2.438	30	1	JAEF	biogenic,in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@@H]12	100800158	BDACCILZDYMPAW-SUUBKFPSSA-N	479.534	-1.503	30	1	JAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CO)C(N)=O	13825428	MTCLSNRSZVTJMH-TUAOUCFPSA-N	488.502	-5.027	30	1	JAEF	
O=[N+]([O-])c1ccc(CO[C@@H]([C@H](O)C[S@@+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](O)[C@@H](O)CO)cc1	653693931	SFAIQKQYEQOUQF-QNEQHWMNSA-N	450.486	-2.730	30	1	JAEF	
N#C[C@H](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)c1ccccc1	299816398	XUCIJNAGGSZNQT-AGBYRFIZSA-N	457.432	-3.108	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356308038	LLLQOXKKJGDQQF-CNVWJCSSSA-N	454.513	-2.012	30	1	JAEF	
C=CCNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O	14976440	PTSJGKXPZIMJMB-NKASNZMPSA-N	495.551	-3.942	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C(=O)[C@@H]12	96880874	JRHYPMQAZFFPNY-MMRHXZNISA-N	458.423	-1.035	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@@H]([C@@H](C)Nc2cc(NC(=O)[C@@H](O)CO)cc(NC(=O)[C@@H](O)CO)c2)C1=O	100910313	VFGPWDUXHHCUTO-HPYASZFWSA-N	495.441	-1.829	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H](O)S(=O)(=O)O	238784671	FSKGYHNMYQCLEZ-RJFLBQOQSA-N	470.449	-2.769	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27560489	UXBBHVLOFHSZJG-VCHBTMOCSA-N	457.527	-1.535	30	1	JAEF	
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O/C=C/c4ccc(O)cc4)[C@@H]4O[C@@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	101179336	AWKRVVGAVDYMNU-XKVKTCGNSA-N	480.466	-1.190	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O	253637692	JPBLSVNUKDDJAB-KPDWSWSLSA-N	478.551	-6.577	30	1	JAEF	
O=C[C@H](O)[C@@H](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)[C@H](O)CO	2356449565	QITIYHVQGNHDNI-KKDWOYHDSA-N	474.412	-7.091	30	1	JAEF	
C=C(C(=O)OC)[C@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H](O)[C@H](C)[C@@H]2[C@@H]1O	2356540332	UIUPSHYSTLJURC-JWEGVKRKSA-N	460.520	-1.305	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356635496	ZTGXAUYTWLORRH-NBDMCZLISA-N	474.459	-2.227	30	1	JAEF	
CN(/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	95580980	MTRJNDCBTMBPQS-PHHVLQSPSA-N	473.443	-5.122	30	1	JAEF	
CC[C@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)C[C@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@](O)(CO)[C@H]12	2356785298	SFNPKJAVSVEQDC-DIAFIMEFSA-N	460.476	-1.602	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	95911423	KNUPPNGCEAQRSV-VXNNUJQLSA-N	472.487	-1.546	30	1	JAEF	biogenic,in-vitro
CCCCCCCCCC(=O)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	2356516295	SENPLSDUUIDSNA-VJWYUXACSA-N	496.550	-1.706	30	1	JAEF	
C#Cc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]3O)c2n1	13488355	SSGGLIACHXJUIJ-ZOZLNBLBSA-N	483.507	-1.400	30	1	JAEF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)/C(=N/CCCN(CCO)CCO)C(C)=C1O)[C@@H]2COC(N)=O	100800157	BDACCILZDYMPAW-VBWULZBNSA-N	479.534	-1.503	30	1	JAEF	
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)cc2)C1=O	31871295	PACJEKLQHDYZPF-CRLUZMTBSA-N	458.449	-3.091	30	1	JAEF	
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356588844	JNPXCTROEJQHKD-IXMYKKGVSA-N	490.458	-3.127	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	85531665	RJPLGQRRNXUSQI-XIGBTOOESA-N	473.431	-3.754	30	1	JAEF	biogenic,in-vitro
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O	13825424	XBTFEQYWCWEXFU-DCAQKATOSA-N	473.491	-6.017	30	1	JAEF	
N#C[C@H](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)c1ccc(O)cc1	100772170	FPYKJQSRWXKDRY-XOIZKPNTSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N\N)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	169317173	OPUPXCQFMKXPIR-NYPNNFHKSA-N	460.532	-3.866	30	1	JAEF	
C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@@H]1C=CC1=CC=CN(CCO)C1	2356862267	UYKHIULAEKEUGZ-RLPCIWLWSA-N	481.498	-1.150	30	1	JAEF	
CC[C@@H](C#CC#C/C=C/CO)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	38300345	GSJDAQQWMTXNPK-PHTIMLHRSA-N	458.460	-3.398	30	1	JAEF	biogenic,in-vitro
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)C1	40957577	GGHJFGKPIBQLFY-ZDEQEGDKSA-N	481.495	-1.390	30	1	JAEF	
C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	169719841	JJCWPQJDGPQBDU-AGGSITSCSA-O	459.475	-1.323	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@@H](OC(=O)c1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)[C@H](O)C(=O)O	2356678275	ZQLDBEZNEXXLJV-DNKJNZLISA-N	490.370	-4.151	30	1	JAEF	
CC[C@H](C)C(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)C[C@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@H]12	2356785299	SFNPKJAVSVEQDC-HEEPBZDJSA-N	460.476	-1.602	30	1	JAEF	
NC(=O)CC[C@@H](N)/C(O)=N/S(=O)(=O)O[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016427	LGMXCBAZOVILOW-AUSNLRBNSA-N	460.429	-3.204	30	1	JAEF	
CN(C)[C@@H]1[C@H](O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(C)[C@H]3[C@H](O)[C@@H]12	100043255	SABJDQHFHRFRMT-DDODYGACSA-N	460.483	-1.009	30	1	JAEF	
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1	1911586237	GOCFKZUCIZRVFF-VCAMNPENSA-N	454.524	-1.521	30	1	JAEF	
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)C(N)=O	13825434	GFOJSWCCTWFSJD-GARJFASQSA-N	474.475	-5.417	30	1	JAEF	
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)O)CCC(=O)O2)C1=O)c1csc(N)n1)C(=O)O	145426522	MXXZEBJOWBKAOL-LTUXPLMJSA-N	485.431	-1.314	30	1	JAEF	
COC1=C(N[C@H](CCC(=O)O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@](O)(CO)CC1=O	2356644571	LELNPYJXQDAQQF-NCDSXTCFSA-N	465.452	-3.430	30	1	JAEF	
CO/N=C(\C(=O)N[C@H]1CN2N(C1=O)C(C(=O)O)=C(C(=O)OC)C2(C)C)c1csc(N)n1	28231864	DTIMSHADBFMTCA-ZHHWCXFISA-N	452.449	-1.076	30	1	JAEF	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@@H]1O	49016773	BUAZXZGGMUEXRD-YRZLHWLASA-N	467.416	-1.289	30	1	JAEF	
C=C[C@@]1(C)CC[C@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100780171	UXVKRHYINVOVAM-COFHCHBMSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O	13862517	NCHKUXGWMBIPQD-SRVKXCTJSA-N	485.498	-2.465	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356422437	CQJGQAIBCUHQAS-JPZXGGNWSA-N	474.459	-2.229	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@@H]1O	2356545722	XXKIOEWKOLIUDE-DITMDPDNSA-N	482.350	-1.435	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2O[C@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)OC=C[C@@H]12)c1ccc(O)c(O)c1	1857623752	DBUOUVZMYWYRRI-UOISCSNSSA-N	498.437	-2.314	30	1	JAEF	
CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O)C[C@@H](O)[C@H]3O	169355806	HSVHZOUHWRBQPE-IJZUKOSCSA-N	498.529	-1.270	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](OC(=O)[C@@H](N)CS)[C@H]1O	2356407894	OFDXOPRRACFJPL-YONQLSNWSA-N	450.370	-2.055	30	1	JAEF	
O=C(OC[C@@]12O[C@H]1[C@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccccc1	2356595500	JADZPWILSJVZBO-RWJASZMJSA-N	466.439	-1.726	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356382117	NHLOTBBTMHHKBT-AAISVQQSSA-N	486.470	-1.826	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40952728	XHRFZFFRUDJABT-YQPPGCHHSA-N	491.552	-1.632	30	1	JAEF	
C=C[C@@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O1	255204681	CXCRZTANOZWBHN-KEUBYSKPSA-N	464.508	-1.832	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](N[C@@H]2C=C(CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	2356780716	GDEQRGXFOXVCHI-FTLWDTSYSA-N	499.466	-7.574	30	1	JAEF	
O=C[C@H](O)[C@@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]1O	238761368	XXKIOEWKOLIUDE-NIJZGISVSA-N	482.350	-1.435	30	1	JAEF	
O=c1nc(O)ccn1[C@@H]1O[C@H](COCCCC[S@+]2C[C@@H](O)[C@@H]([C@H](O)CO)C2)[C@@H](O)[C@H]1O	473083936	PNMUBWBRSOOVLN-QHFYAZDFSA-O	463.529	-2.673	30	1	JAEF	
N#C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1	100826870	YGHHWSRCTPQFFC-BBTXDNJDSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	253981653	KTUXFHGUHYRDNF-LIRZVYMOSA-N	460.439	-1.244	30	1	JAEF	
COc1cc(C/C(=N/OS(=O)(=O)O)S[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(OC)c1OC	238761955	MFHPGRSZZURBST-WSZDOSKCSA-N	499.516	-1.079	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356745866	AOMOJMFQSLZWRN-HZFBMALUSA-N	462.492	-2.171	30	1	JAEF	
O=C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1[C@H](O)[C@H](O)CO	5537398	JYJNKJHPALROCD-IGIFDPDXSA-N	482.350	-1.435	30	1	JAEF	
COn1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	2356449515	PKKMITFKYRCCOL-SOKJMZBUSA-N	478.501	-1.092	30	1	JAEF	
C=CCO/N=C(\C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1	3923014	RIAHBYYSGWWUKY-JGPPEUEWSA-N	470.489	-1.470	30	1	JAEF	in-vitro
CCCCCCS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O	45372942	DEJWKFSFAMEEIQ-IYKVGLELSA-N	488.341	-1.053	30	1	JAEF	
O=S(=O)(O)O/N=C(/Cc1cnc2cccc(O)[c-]12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	70451292	JKUSDLDATCLHBN-WVGMDVCISA-N	463.466	-1.132	30	1	JAEF	biogenic,in-vitro
NC(N)=NCCC[C@@H](N)C(=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	169332179	JPBLSVNUKDDJAB-VWXWETNZSA-N	478.551	-6.577	30	1	JAEF	
C[S@@+](=O)(C[C@@H](N)C(=O)O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377842913	XXMQXWFVRILXEO-DHAQSHJFSA-O	495.520	-4.092	30	1	JAEF	
C[C@H]1O[C@@H](O[C@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O	2356322036	OZIOWHWTZWIMCZ-VZLVSFPOSA-N	488.439	-6.703	30	1	JAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](OC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	299805088	SUROQTLZYWIKEL-MMBGQWOMSA-N	459.539	-3.308	30	1	JAEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H]([C@@H]1O)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@H]2O	2356664041	DZHUNUYNXHZANA-IRHFUTSLSA-N	476.519	-2.189	30	1	JAEF	
CSCCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356725509	HIJXEWKOXQGKSZ-WSZWITRCSA-N	465.568	-1.063	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	27559698	UXBBHVLOFHSZJG-ZRVQFKMMSA-N	457.527	-1.535	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O1	238746509	AINNVCLTLJOODL-KXLDSFPWSA-N	464.508	-1.830	30	1	JAEF	
CCCCCCN[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@@H]2C(=O)NC[C@H](O)[C@@H]2N1	299846597	VMFXMTJCTSYHCF-SSWCHTMDSA-N	458.516	-3.156	30	1	JAEF	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@@H](O)[C@@H]12	1996102	IWVCMVBTMGNXQD-POQZZKRZSA-N	460.439	-1.244	30	1	JAEF	
NCCCN(CCCN)CC(=O)NCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	28874538	OWWNIXYLPIEGQW-RAXVHSSMSA-N	491.553	-3.513	30	1	JAEF	
C[C@@H]1O[C@H](O[C@H]([C@H](O)C=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O	2356306751	RHQPGSODOCTEJH-QFMFZOHPSA-N	472.443	-2.557	30	1	JAEF	
N=C(N)NCC(=O)N(O)[C@H](CCC(N)=O)C(=O)NC[C@@H]1O[C@H](c2cnc(O)nc2O)[C@@H](O)[C@@H]1O	2356411725	XDEYHXABZOKKDZ-YMEVDKQGSA-N	486.442	-4.499	30	1	JAEF	
C[S@](=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356681940	BQYGNURPVGQLBY-VVTQTMENSA-N	467.540	-2.438	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN=[N+]=[N-]	1857544314	FHNUJMVKWDDZEH-WUHRBBMRSA-N	468.519	-2.055	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	2356379091	HUIYHYRPRGTYKA-AQPJDCHMSA-N	486.514	-1.622	30	1	JAEF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1	26568046	CLNIJOCHBIPFPT-SREUQGABSA-N	499.483	-1.168	30	1	JAEF	
N=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@]3(C=O)C[C@H](O)[C@H](O)[C@H](O)O3)[C@H](O)[C@@H]2O)c(O)n1	2356382176	OYQMUBXCKNYUMU-CLPXCKQUSA-N	483.323	-3.823	30	1	JAEF	
C=C(C(=O)OC)[C@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC(=O)[C@H](C)[C@@H]2[C@H]1O	2356535634	FTOITBUDZWGLAG-RWPWJVHUSA-N	458.504	-1.097	30	1	JAEF	
C=C[C@H]1[C@H](C=CC2=CN(CCO)CC=C2)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356822342	FULIFTFCLCAIRY-KONSPLFQSA-N	495.525	-1.061	30	1	JAEF	
N#C[C@H](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)c1ccccc1	1857624083	XUCIJNAGGSZNQT-RGPCRCLBSA-N	457.432	-3.108	30	1	JAEF	
OCc1cc([C@H](O)[C@@H](CC#Cc2ccc(O)c(O)c2)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356740950	YOOSKCNZVNLNNM-SFKDNVJOSA-N	492.477	-1.044	30	1	JAEF	
CC1=C(CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1=O	2356530121	DLZFGILSEBIZHZ-FJBARVTCSA-N	492.518	-2.667	30	1	JAEF	
CS(=O)(=O)CCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356571053	GATIETSMNXZDRL-ZDDTUDGMSA-N	497.566	-2.382	30	1	JAEF	
C=C1C[C@@H](O)[C@@H]2[C@@H](COC)C(=O)O[C@H]2[C@H]2C(=C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12	2356608816	INSIZZAHTZXHAX-DZAPDTFJSA-N	456.488	-1.511	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](OC=Cc4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356706298	AWKRVVGAVDYMNU-TXXMODDDSA-N	480.466	-1.190	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052368	OOGAQHVYHLPICD-FKCIFFTQSA-N	465.568	-1.019	30	1	JAEF	in-man
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@@H]12	148669806	ROKKMSXEDPGSOY-HMJGNGCJSA-N	479.534	-2.344	30	1	JAEF	
C[S@+](=O)(CCC(=O)O)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377846956	VRWROWIJENLOTL-WFKDIFAOSA-O	481.404	-1.747	30	1	JAEF	
CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC(=O)N[C@H](C=O)CCCN=C(N)N	29339325	OYGNULJRJYSSCU-KBPBESRZSA-N	485.590	-1.823	30	1	JAEF	
C=C(C)[C@@H]1CC=C(C(=O)O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356416177	KQXMDESMTLNXQS-PQKJJBLGSA-N	460.476	-1.905	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12)c1ccc(O)cc1	103885322	UXSACQOOWZMGSE-PUBRFPLSSA-N	482.438	-2.020	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCN(CCO)CCO)C3=O)N1C[C@@H]1N[C@@H]12	253632733	BDACCILZDYMPAW-VFICRTKISA-N	479.534	-1.503	30	1	JAEF	
CS(=O)(=O)C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356286372	ONOWOZMQDNLNKF-YHWNTIHCSA-N	451.497	-2.009	30	1	JAEF	
C=C(CCO)C(=O)OCCC(=C)C(=O)O[C@@H]1O[C@H](COC(=O)C(=C)CCO)[C@H](O)[C@@H](O)[C@@H]1O	2356417341	YPVGGTXGOCDLRH-JABIQELNSA-N	474.459	-1.753	30	1	JAEF	
COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)ccc1O	2356644836	VEHNETVJRDZYOL-BFYSQQLMSA-N	455.463	-1.391	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O1	255204683	CXCRZTANOZWBHN-QKMLQEKTSA-N	464.508	-1.832	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(COC2=CC(=O)c3ccccc3C2=O)nn1	1911578140	UKLGPSSZGJYXPB-XGAGZNTDSA-N	458.427	-1.126	30	1	JAEF	
C=C[C@@H]1[C@H](C[C@H](O)S(=O)(=O)O)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356410627	QDAWOIKUWDZURL-WLWDOKJWSA-N	456.422	-2.858	30	1	JAEF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCCCCC(=O)[C@@H]2CO2)NC1=O	2356696422	YCBJMRAKRXYGPU-KNJYOJCESA-N	452.508	-1.626	30	1	JAEF	
CSCCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356725510	HIJXEWKOXQGKSZ-ZDDTUDGMSA-N	465.568	-1.063	30	1	JAEF	
C=CCNC(=O)O[C@@H]1C[C@](O)(C(=O)NCC(N)=O)C[C@H](NC(=O)NC2CCCCC2)[C@H]1O	4221589	SKWLDPMHRMCFLO-HCKSERAJSA-N	455.512	-1.245	30	1	JAEF	biogenic
C[S@@+](=O)(CCC(=O)O)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377846954	VRWROWIJENLOTL-RLACSIOXSA-O	481.404	-1.747	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@](O)(CO)[C@H]12	2356491102	CHSDMOZSQFIUGK-NMZHIWPBSA-N	476.475	-2.631	30	1	JAEF	
COC1=C(N[C@@H](CCC(N)=O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@](O)(CO)CC1=O	2356614367	QZRLOEMSFJRXLA-PVJOOTEVSA-N	464.468	-4.029	30	1	JAEF	
COc1ccccc1CC(=O)N/C(N)=N/[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O	205918939	YJXZYDUYEYUXMF-KIVPVIKRSA-N	480.474	-2.377	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356468972	WXQNHYCVTYUIEE-OWPMOEIQSA-N	488.486	-2.573	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257467169	KSAPVDOWZWODPA-CNQCLJMZSA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
C=C[C@@H]1[C@H](C[C@@H](O)S(=O)(=O)O)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356423900	FSKGYHNMYQCLEZ-SNJSUZCJSA-N	470.449	-2.769	30	1	JAEF	
C=C1C[C@H](O)[C@H]2[C@@H](OC(=O)[C@H]2COC)[C@H]2C(=C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12	2356608817	INSIZZAHTZXHAX-JYGAHZQUSA-N	456.488	-1.511	30	1	JAEF	
CC(=O)c1c(O)c(/C(C)=N/c2cc(NC(=O)[C@@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)c(O)oc1=O	49888646	ATMGAXGCXXOCNI-GFLPFMLLSA-N	493.425	-1.022	30	1	JAEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H]([C@H]1O)[C@@H](C)[C@@H](O)C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	255271510	UIUPSHYSTLJURC-SXQTTWSWSA-N	460.520	-1.305	30	1	JAEF	
C[C@H](c1ccc(O)cn1)[C@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@@H](O)[C@H]1O	888075713	MUYOCJNYLOJXQK-KSCDMWSWSA-N	492.485	-1.815	30	1	JAEF	
N=C(N)NCC(=O)N(O)[C@H](CCC(N)=O)C(=O)NC[C@@H]1O[C@H](c2cnc(O)nc2O)[C@H](O)[C@H]1O	2356411723	XDEYHXABZOKKDZ-CUXVNWMCSA-N	486.442	-4.499	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	13549285	FSCNUJMKSQHQSY-HGNXWPHGSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@@H](N)CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27558949	XAYLLDRUDUIGHS-RNFDAIKLSA-N	456.543	-2.134	30	1	JAEF	
CSCC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48995365	PBPVXRRYIIRSNJ-YJIKMKJUSA-N	477.525	-1.674	30	1	JAEF	
CSCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356782231	DEVGBJBLPJIRTA-SBBXIOSQSA-N	451.541	-1.453	30	1	JAEF	
CC1=CC(=O)C2=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12	200015375	OMZIKCULJLZDPH-YOEVVDRDSA-N	456.444	-2.698	30	1	JAEF	
CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356467417	PKTOHQWFHRKNMN-ZFJGNNBDSA-N	468.496	-2.486	30	1	JAEF	
C[S@](=O)C=CC[C@H](C(=O)NOS(=O)(=O)O)[C@]1(S)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356863568	URMYQRGDHJRORU-FTUASUFTSA-N	451.497	-3.165	30	1	JAEF	
CS(=O)(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097564	WJMGSLJQEIYHOF-AHMUMSBHSA-N	453.513	-2.133	30	1	JAEF	in-vitro
CSCC[C@H](N)/C(O)=N/S(=O)(=O)NOC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48995309	GFSGGUAIONSFBJ-YJIKMKJUSA-N	492.540	-2.169	30	1	JAEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2356699680	DKDROENXDOYZAS-RVZVFRBASA-N	472.487	-3.010	30	1	JAEF	
C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]cnc3=CO2)[C@H](O)[C@H]1O	85507365	AFRDTWSOHLXGLM-KCWBVUAJSA-N	490.485	-1.692	30	1	JAEF	biogenic,in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O	40861083	ISLGZADZWRVFMN-SCFUHWHPSA-N	465.444	-1.037	30	1	JAEF	
CSCC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356782232	DEVGBJBLPJIRTA-WHJKNHOASA-N	451.541	-1.453	30	1	JAEF	
COc1cccc2[nH]cc(C/C(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)=[N+](/[O-])S(=O)(=O)O)c12	263636186	DGPVLVPISFVULN-ITOVBZMHSA-N	478.501	-1.036	30	1	JAEF	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@H](O)[C@@H]1O	49016764	BUAZXZGGMUEXRD-HTWFXAOOSA-N	467.416	-1.289	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356411164	XYRLILRULOZPBI-YLWSIBBNSA-N	472.443	-2.213	30	1	JAEF	
NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](Nc2cc(-c3nc4c(O)cccc4c(=O)[nH]3)ccc2O)C1=O	102925568	OLYXGVRSMULUQN-CGTJXYLNSA-N	453.411	-1.216	30	1	JAEF	
CC/N=C(\S)S[C@H]1O[C@@H](CO)[C@@H](OC[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	169340810	SUROQTLZYWIKEL-UUVRVAHCSA-N	459.539	-3.308	30	1	JAEF	
C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C1	2356527253	ALVMZPOEMHZVLK-TVUCOYFUSA-N	464.508	-2.236	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257504734	OOGAQHVYHLPICD-JEDCDTJPSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
N#CCCO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	45245866	WDMLAXZJWYFTMB-QCNRFFRDSA-N	457.225	-1.680	30	1	JAEF	
CC(C)CC(=O)O[C@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]3O[C@@H]3[C@](O)(CO)[C@H]12	104367846	CHSDMOZSQFIUGK-AHFQHTDPSA-N	476.475	-2.631	30	1	JAEF	in-man
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@H](C(=O)O)[C@H]1C(=O)O	27561254	HUWSZNZAROKDRZ-NMIFLECGSA-N	483.565	-1.193	30	1	JAEF	in-vitro
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O	13825418	CZAMFKTXCFZWLY-SRVKXCTJSA-N	488.502	-5.075	30	1	JAEF	
CC(=CO[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)[C@@H]1CC[C@H](C)[C@@H]1C=O	2356456358	AODUJYFIWCUBMU-KEMFSSGHSA-N	492.518	-2.608	30	1	JAEF	
O=C(O[C@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@H]21)c1ccc(O)c(O)c1	2356605374	DBUOUVZMYWYRRI-OEGGXNFNSA-N	498.437	-2.314	30	1	JAEF	
O=C1O[C@@H]2[C@H](CO[C@H](O)[C@@H]2O)OC(=O)c2cc(O)c(O)c3c2[C@H]2C1=CC(=O)[C@@](O)(O3)C2(O)O	257518539	PZXWKVSKMXMTJP-LMJAUWIDSA-N	468.323	-3.387	30	1	JAEF	
COc1cc(CC#N)ccc1O[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	2356683621	AQZGCBZHOHPZPO-ADJSTJRLSA-N	487.458	-3.236	30	1	JAEF	
CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@@]23[C@]1(O)[C@]1(CO1)[C@H]4O	95909263	RPIKVNWZECZTBA-TUDLTFOFSA-N	466.439	-2.044	30	1	JAEF	biogenic,in-vitro
O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	238809497	UYQJCPNSAVWAFU-DMKFZDTLSA-N	666.579	-9.906	30	1	JAEF	
C=C[C@@H]1[C@H](C[C@H](O)S(=O)(=O)O)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356423897	FSKGYHNMYQCLEZ-CELZEZFMSA-N	470.449	-2.769	30	1	JAEF	
C[C@@]12O[C@@H]1[C@@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356664447	UVVWSZVDMSPHKK-IVFSTVJLSA-N	482.438	-1.878	30	1	JAEF	
CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	100445989	FYDOORKXBWEKQM-BGUPIFNNSA-N	460.439	-1.400	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257376535	AINNVCLTLJOODL-DVXORGKXSA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
NC[C@@H]1CC[C@H](N)[C@H](O[C@@H]2[C@H](N)C[C@H](N=C(N)N)[C@H]([C@@H]3O[C@H](CO)[C@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1	253638715	OWMQCKYHAPXHMI-MJGXKJAISA-N	477.563	-5.678	30	1	JAEF	
O=C[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H](O)[C@@H](O)CO	17259266	JYJNKJHPALROCD-DNMNXPFGSA-N	482.350	-1.435	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=O)NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	253637703	JPBLSVNUKDDJAB-UFXOGLCASA-N	478.551	-6.577	30	1	JAEF	
CC(=O)O[C@H]1[C@H]2OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]([C@@]23C)[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]12	255260810	QGZUZAVJOCTPSJ-VHOUGKOOSA-N	454.472	-1.545	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	257418415	FPYKJQSRWXKDRY-FNXYYOJQSA-N	473.431	-3.402	30	1	JAEF	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CS)[C@H]1O	535385365	OFDXOPRRACFJPL-MACXSXHHSA-N	450.370	-2.055	30	1	JAEF	in-vitro
CC(=O)/C=C/C=C(\C)C(=O)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	100776108	YFKTUCLAEHYWLL-SIRDPJDVSA-N	478.447	-3.755	30	1	JAEF	endogenous,in-man
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	169299777	KTUXFHGUHYRDNF-YBIRIINDSA-N	460.439	-1.244	30	1	JAEF	
C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12	238748408	IOJDTSXILUNAAJ-RIVOMKRESA-N	480.466	-1.322	30	1	JAEF	biogenic
O=C(OC[C@@]12O[C@@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12)c1ccccc1	255220636	JADZPWILSJVZBO-LLEFSKERSA-N	466.439	-1.726	30	1	JAEF	
O=C(CO/N=C/c1ccc(O)c(O)c1O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	89470145	GKKZMVAMNDOPRJ-OLHFXEAZSA-N	452.376	-2.561	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@H](CCN=C(N)N)C(=O)O)C3=O)N1C[C@@H]1N[C@H]12	253849650	CULMDSJQHIJSBM-RVCPOYCCSA-N	477.478	-2.904	30	1	JAEF	
CC1=CC(=O)CC(C)(C)[C@@H]1OC[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	2356565405	WBFVQBBRVFLSFY-JKLBNUMVSA-N	492.518	-3.017	30	1	JAEF	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	100600057	JLGOGFIHBRJQHY-OTVAWJOSSA-N	460.439	-1.400	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@@H]([C@@H](C)Nc2cc(NC(=O)[C@H](O)CO)cc(NC(=O)[C@H](O)CO)c2)C1=O	100902978	VFGPWDUXHHCUTO-PAVFWFNFSA-N	495.441	-1.829	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12)c1ccc(O)c(O)c1	2356605375	DBUOUVZMYWYRRI-RWWGJZMPSA-N	498.437	-2.314	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997067	AINNVCLTLJOODL-FODMJVDISA-N	464.508	-1.830	30	1	JAEF	in-man
C=C1c2c(Cl)ccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	100382545	YKYBWGJKLYMCFI-SMQVHBFXSA-N	476.869	-1.038	30	1	JAEF	
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CS	621478215	HUCFDGRQMPGTCA-XWLWVQCSSA-N	487.495	-3.902	30	1	JAEF	
OC[C@H](O)[C@@H](O)[C@@H](OCc1ccc(C(F)(F)F)cc1)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	653699265	QTEDRSSVSTZJJU-VAPAVYSHSA-N	473.486	-1.620	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	14589794	VLKZOKSLKIEMBT-ZARWHTSASA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
O=C[C@H](O)[C@@H](O)[C@H](OC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)[C@H](O)C(=O)O	238781875	ZQLDBEZNEXXLJV-DUUQQLEESA-N	490.370	-4.151	30	1	JAEF	
O=C(O)[C@@H]1C[C@@]23C[C@@](O)(O1)C(=O)C=C2c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1O3	2356474265	KVCDMLSZBATQNF-QJQXNNHHSA-N	466.395	-2.043	30	1	JAEF	
C=C[C@@](C)(CCC=C(C)CO)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	2356718707	DPZKDTYWRPFLJI-KPOFMLPOSA-N	464.508	-2.070	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(OC)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356440683	LDBBMLXDYNZJSP-GIGHMZKYSA-N	458.460	-1.321	30	1	JAEF	
CC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O	2356818989	DYDCWAWHCFTRLT-DXBBTUNJSA-N	458.423	-2.042	30	1	JAEF	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](CO)O[C@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)C=O)[C@@H]2O)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	238809442	TVVLIFCVJJSLBL-YLACJEPHSA-N	853.774	-10.911	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)[C@H]1O	29486835	WRXPXUSZYDNAQP-LEJQEAHTSA-N	483.467	-2.461	30	1	JAEF	in-vitro
C=CCc1cccc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c12	587227067	JDXPREQGCIHODJ-UHFFFAOYSA-N	472.506	-2.669	30	1	JAEF	
CC1=CC(=O)[C@@]2(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356534081	WDMQLCVSWBENIY-CNOJQZJLSA-N	490.458	-3.599	30	1	JAEF	
CCOC(=O)[C@H](CO)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	169310872	KGERLXVQYLLDPY-GSMRXWSISA-N	450.448	-1.256	30	1	JAEF	
NC(N)=NCCC[C@H](N)C(=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	169332180	JPBLSVNUKDDJAB-SMZIPPDQSA-N	478.551	-6.577	30	1	JAEF	
O=S(=O)(O)ON=C(C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356285439	KSAPVDOWZWODPA-XYVIHTCUSA-N	455.463	-1.518	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O1	100778824	CXCRZTANOZWBHN-BUMCKYCLSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
CC1=C(CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1=O	2356530124	DLZFGILSEBIZHZ-XQMRDVSESA-N	492.518	-2.667	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	2356600966	FPYKJQSRWXKDRY-RUBKHGGRSA-N	473.431	-3.402	30	1	JAEF	
CCCCCCCC(=O)OC[C@H](O)[C@H]1OC(O)=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O	100926573	FCCRIJRLNSPDBU-ZQYXTIHKSA-N	464.464	-1.238	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257566542	VLKZOKSLKIEMBT-JNKRFJJCSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
NC(=O)[C@@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CS	621478482	VLQYJQPSDMJTBP-LMLFDSFASA-N	475.553	-3.447	30	1	JAEF	
CC(C)CC(=O)O[C@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]1[C@@](O)(CO)[C@H]1O[C@@H]12	104367851	CHSDMOZSQFIUGK-OBFXFNOTSA-N	476.475	-2.631	30	1	JAEF	in-man
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	257512890	PKKMITFKYRCCOL-JBDZUWBXSA-N	478.501	-1.092	30	1	JAEF	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]1O[C@H]1[C@]21C=C([C@@H](C)O)C(=O)O1	2356392938	UQXYPTGJEROWIM-XCCMIQAESA-N	486.426	-3.168	30	1	JAEF	
O=C1NC(=O)/C(=N\c2cc([C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	238774057	BJXGYGPBNHMYHC-RWKVXCQZSA-N	497.413	-4.629	30	1	JAEF	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@H]12	90501301	IWVCMVBTMGNXQD-IWAMADISSA-N	460.439	-1.244	30	1	JAEF	
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	255202086	CHSDMOZSQFIUGK-KXRQLIJRSA-N	476.475	-2.631	30	1	JAEF	
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)O)CCC(=O)O2)C1=O)c1csc(N)n1)C(=O)O	145426734	MXXZEBJOWBKAOL-UUTDAXETSA-N	485.431	-1.314	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@]2(C)[C@@]12CO2	100823896	HUIYHYRPRGTYKA-GDWFSNSDSA-N	486.514	-1.622	30	1	JAEF	endogenous,in-man
CC(=O)N[C@@H](CS)C(=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	165828885	MQBCDKMPXVYCGO-FXJWORBPSA-N	486.496	-6.452	30	1	JAEF	
NOC(=O)CC[C@H](N)[C@@H](S)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	95539463	AYYZOTZKOLYQBT-SZOQZIPDSA-N	484.531	-1.029	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257467172	KSAPVDOWZWODPA-SRGLVIIBSA-N	455.463	-1.518	30	1	JAEF	endogenous,in-man
Nc1nc(=O)n([C@@H]2CCCS2)cc1C#CCNS(=O)(=O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	299839972	UHGXDRXXBOAJLM-BJJPWKGXSA-N	492.532	-3.916	30	1	JAEF	
C[S@+](=O)(C[C@H](N)C(=O)O)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377836291	ZPBYYGXZHJOFIV-HAIRXWICSA-O	496.419	-2.810	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	95910598	NJQNQSXHTVMRPO-SEPBJMAISA-N	458.460	-1.849	30	1	JAEF	biogenic,in-vitro
O=S(=O)(O)/[N+]([O-])=C(/Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	263636113	CPWJYACJHRLMJJ-OWJOFCTOSA-N	464.474	-1.339	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95636091	OOGAQHVYHLPICD-HBVOUSJASA-N	465.568	-1.019	30	1	JAEF	in-vitro
CS(=O)(=O)OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238739954	DMSAPHVBLLXFMX-VUOTXSDTSA-N	498.481	-5.429	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356721946	UBCIGIQUSJCYTQ-MARPIUAJSA-N	464.508	-1.830	30	1	JAEF	
COc1ccc([C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	2356781488	IRKKMCNILIZYAG-DADYRQLVSA-N	469.490	-1.215	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C(=O)[C@@H]12	40465434	JRHYPMQAZFFPNY-KWQNLPBFSA-N	458.423	-1.035	30	1	JAEF	
C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	169719839	JJCWPQJDGPQBDU-UHSVMAHBSA-O	459.475	-1.323	30	1	JAEF	
O=C1O[C@@H]2[C@H](CO[C@@H](O)[C@@H]2O)OC(=O)c2cc(O)c(O)c3c2[C@H]2C1=CC(=O)[C@@](O)(O3)C2(O)O	257518540	PZXWKVSKMXMTJP-NWLLANPWSA-N	468.323	-3.387	30	1	JAEF	
O=C(C=Cc1ccc(O)cc1)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)=CC1=O	2356330983	SZLWEOXNJVTSLM-WCSPEABUSA-N	450.396	-1.615	30	1	JAEF	
COc1cc(CC#N)ccc1O[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	2356683623	AQZGCBZHOHPZPO-BZPGHEPSSA-N	487.458	-3.236	30	1	JAEF	
C#CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OCC=C)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O	263621318	YZNUCYZMZVDRAM-MRHFAZSRSA-N	461.464	-3.386	30	1	JAEF	in-vitro
C[S@](=O)C=CC[C@H](C(=O)NOS(=O)(=O)O)[C@]1(S)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356863592	URMYQRGDHJRORU-RCAZIKNXSA-N	451.497	-3.165	30	1	JAEF	
N#C[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CO)c1ccccc1	2356625080	YZLOSXFCSIDECK-FFVZIHGRSA-N	457.432	-3.108	30	1	JAEF	
O=C(C=Cc1ccc(O)cc1)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C(O)=CC1=O	2356330982	SZLWEOXNJVTSLM-VCKSYPDNSA-N	450.396	-1.615	30	1	JAEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H](O)[C@H](C)[C@@H]2[C@H]1O	2356540333	UIUPSHYSTLJURC-NGAQHIBZSA-N	460.520	-1.305	30	1	JAEF	
CC[C@H](C)[C@@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	13803003	UXBBHVLOFHSZJG-ORZSEXNPSA-N	457.527	-1.535	30	1	JAEF	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/c1ccc[n+](CCO)c1	73258848	ZBRRQHJHHZFGNX-YQPXDFNPSA-N	494.517	-1.372	30	1	JAEF	
N#C[C@H](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)c1ccccc1	299816399	XUCIJNAGGSZNQT-FRDDVZGNSA-N	457.432	-3.108	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@H](O)c1ccc(O)cc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85860555	KSAPVDOWZWODPA-MBMAKGRBSA-N	455.463	-1.518	30	1	JAEF	in-man
O=C[C@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	238809499	UYQJCPNSAVWAFU-ZSWJPRPBSA-N	666.579	-9.906	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356285549	VLKZOKSLKIEMBT-NBGXWJMXSA-N	458.460	-1.934	30	1	JAEF	
O=S(=O)(O)O/N=C(\C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85860566	KSAPVDOWZWODPA-UNVWASRGSA-N	455.463	-1.518	30	1	JAEF	in-man
C=C[C@@H](CCCCC)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	255268117	SSIWNCYQUXTPDX-OXFFVNBCSA-N	452.497	-2.238	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	238779633	CIUGSLVDBAZXLJ-WTNVSIAOSA-N	497.413	-4.629	30	1	JAEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(=O)O	36140566	NYOABQUVLHFSAC-QWRGUYRKSA-N	457.492	-3.728	30	1	JAEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C)[C@@]12CO2	38143572	HUIYHYRPRGTYKA-DYLOKQBTSA-N	486.514	-1.622	30	1	JAEF	
C[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(=N)[nH]1)C(=O)O	1857759424	PWSBDPIAWYIDCX-WYXQHCIPSA-N	488.464	-2.460	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	62234300	OOGAQHVYHLPICD-HZTRPPHISA-N	465.568	-1.019	30	1	JAEF	in-man
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(N[C@@H](CCN=C(N)N)C(=O)O)=C(C)C1=O)[C@@H]2COC(N)=O	169360228	CULMDSJQHIJSBM-JSYPSWEHSA-N	477.478	-2.904	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@@H](C(=O)O)[C@H]1C(=O)O	27561252	HUWSZNZAROKDRZ-RBBWPXTMSA-N	483.565	-1.193	30	1	JAEF	in-vitro
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@H]1C#N)N4C)[C@H](C#N)N(CCO)[C@@H]23	42877609	WTMKTMCADOSNBQ-YRNXTDPVSA-N	453.499	-1.436	30	1	JAEF	
COn1cc(C/C(=N/OS(=O)(=O)O)S[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	238765556	PKKMITFKYRCCOL-QJWDOSIMSA-N	478.501	-1.092	30	1	JAEF	
N[C@H]1C[C@@H](N)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2N)[C@@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](NCC=O)[C@@H]1O	2356408281	ZWVPTGABBJCAJU-JHLURNNVSA-N	496.514	-6.823	30	1	JAEF	
Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@@H](O)[C@@H]1O	49019651	MVNGNTPHTCJUFE-JGLBJEFFSA-N	481.447	-1.418	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@H]12	102334763	KTUXFHGUHYRDNF-RIZXEDQZSA-N	460.439	-1.244	30	1	JAEF	
C[C@H]1c2cccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	169719842	NJDYMGLCQQPMJN-WUMYIUENSA-O	459.475	-1.457	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@@](O)(OC)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356440685	LDBBMLXDYNZJSP-YLWSIBBNSA-N	458.460	-1.321	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356308039	LLLQOXKKJGDQQF-FMAYFMOQSA-N	454.513	-2.012	30	1	JAEF	
CN(C)CC(=O)N(C)[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@@H]2[C@H](O)CNC(=O)[C@@H]2N1	238736914	KRLPBBFRVZCDFB-DKPDARGRSA-N	473.487	-5.306	30	1	JAEF	
O=C[C@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	238809498	UYQJCPNSAVWAFU-KDPXIWNESA-N	666.579	-9.906	30	1	JAEF	
CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30160121	WJMGSLJQEIYHOF-KALKGZTMSA-N	453.513	-2.133	30	1	JAEF	biogenic,in-vitro
CC[C@@H](C)[C@H](N)/C(O)=N/S(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	53683266	XVTRBLLRODNOJV-VRSYREPISA-N	458.501	-1.808	30	1	JAEF	in-vivo
Nc1ccc(/C(O)=N/S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(O)c1	28865805	FMTYDJPVHIXTIB-CNEMSGBDSA-N	481.447	-1.418	30	1	JAEF	
CCCCCCCCCCO[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	100034437	WOQQAWHSKSSAGF-PAHZEFKISA-N	482.567	-1.232	30	1	JAEF	
CO[C@@H]1C(N[C@H](C(=O)O)[C@H](C)O)=C[C@](O)(CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)CC1=NCC(=O)O	2356861904	UUYGQNWMNPMULJ-IXDUFDAYSA-N	478.451	-3.575	30	1	JAEF	
C=C(C)[C@@H]1CC=C(C(=O)O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356416176	KQXMDESMTLNXQS-MBWRGQDFSA-N	460.476	-1.905	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	2356614111	HWHQUWQCBPAQQH-GKGVBLGXSA-N	488.439	-6.703	30	1	JAEF	
C=C[C@H]1[C@H](C=CC2=CC=CN(CC(=O)O)C2)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356875339	ZOYBTZPTDSSBPT-OSVPRVNSSA-N	495.481	-1.057	30	1	JAEF	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/N)c3csc(N)n3)[C@H]2SC1	27872610	MXBJJWBLJVAOPY-XPPPSQRSSA-N	496.560	-1.558	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356614110	HWHQUWQCBPAQQH-DPKXLCFNSA-N	488.439	-6.703	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356523022	CXCRZTANOZWBHN-QXLWAPIRSA-N	464.508	-1.832	30	1	JAEF	
O=C(OC[C@@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccccc1	2356595501	JADZPWILSJVZBO-YNRHTCLGSA-N	466.439	-1.726	30	1	JAEF	
CCC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@H](OC(C)=O)[C@]1(C)O	2356857437	SINCJNBYACIRLH-GSPCLOLRSA-N	472.450	-1.652	30	1	JAEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@]2(C)[C@]12CO2	85849842	HUIYHYRPRGTYKA-UEDITLLVSA-N	486.514	-1.622	30	1	JAEF	in-man
CC1=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O	238782920	DLZFGILSEBIZHZ-LWZURRPWSA-N	492.518	-2.667	30	1	JAEF	
O=C(OCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1	2356783924	MOOJZGCWXISCRP-XTYGHYOUSA-N	453.447	-1.491	30	1	JAEF	
N[C@@H](CCC(=O)N[C@@H](CSCC1=C[C@@H](O)[C@@H](O)[C@@H](O)C1=O)C(=O)NCC(=O)O)C(=O)O	28348374	PTLOJEJEAIEPJU-TXFSYDTDSA-N	463.465	-3.811	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N[C@H](CCN=C(N)N)C(=O)O)C3=O)N1C[C@H]1N[C@H]12	253849659	CULMDSJQHIJSBM-SZMSMAFNSA-N	477.478	-2.904	30	1	JAEF	
O=C1/C(=N\Nc2ccccc2)c2ccccc2N1Cc1cn(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1	1857744967	AYRFUROCGFPXGN-VCDFJSGVSA-N	496.480	-1.130	30	1	JAEF	
C[C@@]12O[C@@H]1[C@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)C=Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356427113	ORLYRCMBFVQMPC-HMGJWMFFSA-N	492.477	-1.184	30	1	JAEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N	28766569	JSVSXSDOVMQIOL-KKUMJFAQSA-N	492.537	-3.344	30	1	JAEF	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C[S@@](=O)CC#N)[C@H]2SC1	146792945	CCHLKVPKEFAGAX-OIGKZUCPSA-N	457.519	-1.687	30	1	JAEF	
CCCCCCN[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@@H]2C(=O)NC[C@@H](O)[C@@H]2N1	169306650	VMFXMTJCTSYHCF-BIVCXMODSA-N	458.516	-3.156	30	1	JAEF	
C#CCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1	26967082	VIMZEFLLBMFYFP-SRIVXJBOSA-N	468.473	-2.022	30	1	JAEF	
COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2ccccc21	257512891	PKKMITFKYRCCOL-JFIUMJPZSA-N	478.501	-1.092	30	1	JAEF	endogenous,in-man
CC#CCOc1ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N2CCN(S(C)(=O)=O)CC2)cc1	114992142	NDILBIRPFZRQSV-KRWDZBQOSA-N	474.561	-1.182	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1	238750165	FSCNUJMKSQHQSY-JQIBXQTMSA-N	458.460	-1.934	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O	28865815	DPYXLUCJBXKSLW-CNEMSGBDSA-N	482.431	-1.295	30	1	JAEF	
CC1=CC(=O)c2c(O[C@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)ccc(O)c2C1=O	2356529251	ZJUHWPBNDMEZKC-SLKRMOAFSA-N	498.437	-2.641	30	1	JAEF	
CC=CC#CC#CCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356520091	ZPCBYJQZZRLGIS-VEUKSASBSA-N	456.488	-1.982	30	1	JAEF	
N#C[C@@H](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)c1ccc(O)cc1	2356600967	FPYKJQSRWXKDRY-SEKPDDMESA-N	473.431	-3.402	30	1	JAEF	
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CCCOc2ccccc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205928280	DVCKAXTVMLEYJG-MZCHELMPSA-N	494.501	-1.769	30	1	JAEF	
O=C(O[C@@H]1[C@@H]2O[C@@]2(CO)[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C[C@@H]12)c1ccccc1	257427400	GOHHRVCULPSXEU-HJLMQMMPSA-N	466.439	-1.726	30	1	JAEF	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3CCNCC3)CS[C@H]12)c1csc(N)n1	22934188	RAASKTWSTTXITM-IHMPYVIRSA-N	481.560	-1.280	30	1	JAEF	
O=C(O[C@@H]1[C@H]2C=CO[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2[C@@]2(CO)O[C@@H]12)c1ccccc1	95919349	GOHHRVCULPSXEU-BRQRHRLISA-N	466.439	-1.726	30	1	JAEF	biogenic,in-vitro
COC(=O)CCSCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	100802687	PCCCLUYMLVDMGQ-ITEYQGMCSA-N	452.489	-1.375	30	1	JAEF	
COC1=C(N[C@@H](CO)C(=O)O)C[C@](O)(CO)CC1=NCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	2356855880	RUEKEQPTPAGXDH-BJARWDMJSA-N	494.450	-4.819	30	1	JAEF	
COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@@H](O[C@@H]4O[C@H](O)[C@H](O)[C@H](O)[C@@H]4O)OC=C[C@H]32)cc1	2356546617	OIZNQQKKXWWKMU-HUWSIRCZSA-N	482.438	-1.760	30	1	JAEF	
CC=C(C=C=S)C(=O)O[C@@H]1[C@H](C)O[C@H]([C@]2(O)CC(=O)C(N)=C(C(=O)O)C2=O)[C@@H](O)[C@H]1OC(C)=O	2356789121	CXGKAWWWDMKGDG-KNEQPFIUSA-N	497.478	-1.350	30	1	JAEF	
O=C1N/C(=N/S(=O)(=O)c2ccc3ccccc3c2)S[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	299840530	XYEBYSNOAYTOOV-VPKNTQAGSA-N	454.482	-1.082	30	1	JAEF	
O=C[C@H](O)[C@H](O)[C@@H](OC(=O)c1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)[C@@H](O)C(=O)O	2356678276	ZQLDBEZNEXXLJV-FNDHBBPESA-N	490.370	-4.151	30	1	JAEF	
C=CCc1cc(OC)c(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	198705372	MPGVLJDPUVXSAE-QMZAPJTBSA-N	488.486	-1.840	30	1	JAEF	
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]1O[C@@H]1[C@]21C=C([C@@H](C)O)C(=O)O1	2356392936	UQXYPTGJEROWIM-NFSHEEAXSA-N	486.426	-3.168	30	1	JAEF	
C[C@@]12O[C@@H]1[C@@H](O)[C@@]1(O)C=CO[C@@H](O[C@H]3O[C@H](COC(=O)C=Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356427114	ORLYRCMBFVQMPC-HTASTRGGSA-N	492.477	-1.184	30	1	JAEF	
O=C1/C(=N\Nc2ccccc2)c2ccccc2N1Cc1cn(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1	1857634869	AYRFUROCGFPXGN-RLMYRBDFSA-N	496.480	-1.130	30	1	JAEF	
N#CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356632498	DIIVKJDOVFLCTL-MPJROYSMSA-N	457.432	-3.244	30	1	JAEF	
CNCC(=O)N(C)[C@@H]1[C@@H](/N=C2\N[C@H]3C(=O)NC[C@@H](O)[C@@H]3N2)O[C@@H](CO)[C@@H](OC(N)=O)[C@@H]1O	60079088	UVPMSKRAZBXYRJ-VTSPMIQASA-N	459.460	-5.649	30	1	JAEF	in-vitro
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	257401176	CXCRZTANOZWBHN-INNBOLIOSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
C[S@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257504736	OOGAQHVYHLPICD-RWAJZDDTSA-N	465.568	-1.019	30	1	JAEF	endogenous,in-man
CC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356507899	KCHIICSPISZNAW-KWCKAZJPSA-N	470.471	-3.234	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	257566543	VLKZOKSLKIEMBT-MOYBMOQRSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
Cc1ccccc1OC[C@@H](O)COC(=O)CCC(=O)/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	28650807	HBZWTNGPHZDXQT-IOVHHVCMSA-N	470.471	-1.043	30	1	JAEF	
O=C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)[C@@H](O)COC(=O)c1cc(O)c(O)c(O)c1	2356481364	NKUMECHNWXWONJ-USJZOSNVSA-N	484.366	-1.416	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356586191	PCNDZKRTANOUCK-GIGHMZKYSA-N	458.460	-1.933	30	1	JAEF	
CC1=CN([C@@H]2O[C@H]([C@H](NC(=O)[C@H](N)C[C@H](O)COC(=N)O)C(=O)O)[C@@H](O)[C@H]2O)C(=O)CC1=O	2356677988	MGKUNJNYGALFSO-JLKGVXFNSA-N	474.423	-3.705	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	85599296	FSCNUJMKSQHQSY-KSWSHUBVSA-N	458.460	-1.934	30	1	JAEF	in-man
CC(=O)N[C@@H]1[C@@H](/N=C(\N)NC(=O)CC[C@@H]2CCOC2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	205925586	YKGNIVJXTVQSHE-BIZAACAOSA-N	458.468	-2.811	30	1	JAEF	
N=C1N[C@H]2[C@H](CO/C(O)=N/S(=O)(=O)O)N(O)C(=N)N3C[C@@H](OS(=O)(=O)O)C(O)(O)[C@]23N1	85559385	HUDHMIUZDXZZRC-XXKOCQOQSA-N	491.417	-4.895	30	1	JAEF	
Cn1nnnc1NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1	169314410	ZSYFNDHLRYRAMQ-BXKDBHETSA-N	456.466	-2.701	30	1	JAEF	
N#C[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CO)c1ccccc1	2356625081	YZLOSXFCSIDECK-JBRRJGEISA-N	457.432	-3.108	30	1	JAEF	
C=C[C@@H]1[C@H](O[C@@]23O[C@@](CO)(CC[C@@H]2O)[C@H](O)[C@H](O)[C@@H]3O)CC=C(C(=O)OC)[C@@H]1CC(=O)O	2356482960	CMFQFGRIXPQUPV-GVBCFMHXSA-N	458.460	-1.537	30	1	JAEF	
C[S@@](=O)CCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	86052367	OOGAQHVYHLPICD-ZZOGBYIGSA-N	465.568	-1.019	30	1	JAEF	in-man
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356655137	YTVHEBFGELBKBL-NBGXWJMXSA-N	472.443	-2.214	30	1	JAEF	
N[C@@H](CCC(=O)N[C@H](CSCC1=C[C@@H](O)[C@@H](O)[C@@H](O)C1=O)C(=O)NCC(=O)O)C(=O)O	28348391	PTLOJEJEAIEPJU-HNVFTCSZSA-N	463.465	-3.811	30	1	JAEF	
CC1=CN([C@@H]2O[C@H]([C@H](NC(=O)[C@H](N)C[C@H](O)COC(=N)O)C(=O)O)[C@H](O)[C@H]2O)C(=O)CC1=O	2356677990	MGKUNJNYGALFSO-JONNUPHISA-N	474.423	-3.705	30	1	JAEF	
C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O	40164509	OZIOWHWTZWIMCZ-OECPUYHISA-N	488.439	-6.703	30	1	JAEF	endogenous,in-man
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	257559961	UXVKRHYINVOVAM-WFSDHDKSSA-N	464.508	-1.832	30	1	JAEF	endogenous,in-man
O=C(C=Cc1ccccc1)OC[C@@]12O[C@@H]1[C@@H](O)[C@@H]1CCO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695955	CPHCYIDKOAOKCL-NVZUWZMTSA-N	494.493	-1.450	30	1	JAEF	
CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	95636224	LLLQOXKKJGDQQF-WFFSHHRASA-N	454.513	-2.012	30	1	JAEF	in-vitro
CCCCCCCCO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O	653719090	KLKVKRGMZKEYRU-ANEHFBKNSA-N	454.513	-2.012	30	1	JAEF	
CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)N(O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13488352	SPFRCPQNNGBSDY-VBJYJYTRSA-N	474.500	-1.706	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	27559367	XBHDLYFGHVKBTL-ZROIDTBISA-N	457.442	-1.245	30	1	JAEF	
C=C[C@@](C)(CCC=C(C)CO)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	2356544044	AERYFVMMYBNMCL-RBDLFNPESA-N	464.508	-2.069	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356698704	KNUPPNGCEAQRSV-GVKLWNEDSA-N	472.487	-1.546	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H](C#N)c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	2356629009	OJPOTPLCXUWMGI-IVZGSNHHSA-N	457.432	-2.375	30	1	JAEF	
COCC[C@H](O)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35062150	WYXCLPJXWBEPCA-JVEUSOJLSA-N	462.441	-2.357	30	1	JAEF	
N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCC(=O)O	60578877	SWQONBMWTIHHBM-NWDGAFQWSA-N	471.519	-3.338	30	1	JAEF	
CC(=O)C1=C(O)OC(=O)[C@H]([C@@H](C)Nc2cc(NC(=O)[C@@H](O)CO)cc(NC(=O)[C@@H](O)CO)c2)C1=O	100910304	VFGPWDUXHHCUTO-RJZDVZATSA-N	495.441	-1.829	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1	2356523020	CXCRZTANOZWBHN-BPXWAAHWSA-N	464.508	-1.832	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O	257516624	PUMXWMGECQIOGB-FXYDBJBQSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)O1	255204682	CXCRZTANOZWBHN-KZEVXGOWSA-N	464.508	-1.832	30	1	JAEF	
CS(=O)(=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356527276	BEQHDLMXXRGNLT-WHJKNHOASA-N	483.539	-2.772	30	1	JAEF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@@H](O)[C@@H]1O	29234634	SODZZEVQQQTQCC-OSAWLIQMSA-N	451.443	-1.338	30	1	JAEF	
C=C1C[C@@H](O)[C@H]2[C@H](COC)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12	255219893	INSIZZAHTZXHAX-AKWSMZPSSA-N	456.488	-1.511	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356285548	VLKZOKSLKIEMBT-FSBFACMHSA-N	458.460	-1.934	30	1	JAEF	
C=C1CC[C@@H]2[C@@H]1[C@@]13OC[C@@]2(O)C=CC1=C(CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O3	2356733697	PIBJAPSKIWUIOI-VVUWDHTMSA-N	452.456	-1.344	30	1	JAEF	
O=C(OCCC/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=[N+](\[O-])S(=O)(=O)O)c1ccccc1	238753569	METJHQSSTBDXSX-LQCFSIINSA-N	481.501	-1.132	30	1	JAEF	
O=C(OC[C@@]12O[C@@H]1[C@H](O)[C@@H]1C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccc(O)c(O)c1	2356556475	BVBJSLWZAPVJKX-LMEPAHONSA-N	498.437	-2.314	30	1	JAEF	
C[S@](=O)C=CC[C@H](C(=O)NOS(=O)(=O)O)[C@]1(S)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356863591	URMYQRGDHJRORU-IFRVATJXSA-N	451.497	-3.165	30	1	JAEF	
C=C(CCC=C(C)C)CCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	2356349031	PZQCYAJOGCQXOA-ROMQYCOVSA-N	492.518	-1.588	30	1	JAEF	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=C[S@@](=O)C(=N)N1	2356776359	GFGIATNWKVXGOW-XPYSEYHXSA-N	471.473	-1.581	30	1	JAEF	
C[S@](=O)CCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30160091	HUCGRJSHMZWRQQ-OPDSVKPUSA-N	451.541	-1.409	30	1	JAEF	in-vitro
C[C@@H](O)[C@H](N)C(=O)N[C@]1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H](CN)C1	299844987	AZARSTJDEVQNQR-RROULZEUSA-N	498.585	-3.468	30	1	JAEF	
N#Cc1nc(Cl)cc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c12	587224117	DRVQWIBRNBOGID-UHFFFAOYSA-N	492.884	-3.477	30	1	JAEF	
C=C[C@@](C)(O)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	2356760467	MACZNRHYPPXPRL-GJQNYYSDSA-N	464.508	-2.070	30	1	JAEF	
O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12)c1ccc(O)c(O)c1	2356605373	DBUOUVZMYWYRRI-BWRGBYCBSA-N	498.437	-2.314	30	1	JAEF	
CS(=O)(=O)OC[C@H]1O[C@@H](O[C@H]2O[C@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	2356439833	DMSAPHVBLLXFMX-UHTOKHITSA-N	498.481	-5.429	30	1	JAEF	
C=C1C(=O)[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]12[C@@H]4OC[C@](C)([C@H](O)[C@@H](O)[C@@H]1OC(C)=O)[C@H]2[C@H](O)[C@@]3(O)O4	255228670	LUDXBMJJWFPIMY-BMBALWFESA-N	452.456	-1.776	30	1	JAEF	
CC1(C)[C@@H]2C[C@@H]1C(CO[C@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)=CC2=O	2356490405	HCMHWMWYTYWIRS-BGIJJXNISA-N	460.476	-2.561	30	1	JAEF	
CC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356507902	KCHIICSPISZNAW-UVHUJADSSA-N	470.471	-3.234	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356411162	XYRLILRULOZPBI-GXQGPDAOSA-N	472.443	-2.213	30	1	JAEF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccc(C(N)=O)cc4)nc32)[C@H](O)[C@@H]1O	12405828	SODZZEVQQQTQCC-KGWSRGFLSA-N	451.443	-1.338	30	1	JAEF	
N#CCc1c[nH]c2cccc(O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)c12	85860783	YWQNATCXFBWYHU-CHLJYJARSA-N	496.469	-2.763	30	1	JAEF	in-man
CCOC(=O)[C@@H](CO)/N=C1\C(=O)C2=C(C(O)=C1C)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	169310871	KGERLXVQYLLDPY-SQUQYPPMSA-N	450.448	-1.256	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@H]12	253632734	BDACCILZDYMPAW-ZTMLSTOBSA-N	479.534	-1.503	30	1	JAEF	
CS(=O)(=O)OC[C@H]1O[C@@H](O[C@H]2O[C@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	2356439834	DMSAPHVBLLXFMX-YNGJSYSHSA-N	498.481	-5.429	30	1	JAEF	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)c2ccccc2O)[C@H](O)[C@@H]1O	49016759	BUAZXZGGMUEXRD-FIHUPRISSA-N	467.416	-1.289	30	1	JAEF	
CS(=O)(=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356527273	BEQHDLMXXRGNLT-NIWWQBQFSA-N	483.539	-2.772	30	1	JAEF	
NC(N)=NCC[C@H](O)[C@@H]1O[C@H](Oc2ccc3c(c2O)C(=O)c2ccccc2C3=O)[C@@H](O)[C@H](O)[C@H]1O	85593196	DMSZKLZMSLAXNI-MISPTVIPSA-N	487.465	-1.622	30	1	JAEF	biogenic,in-vitro
CCCCCCCC(=O)NC(=N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O	1857635888	UGUAUVVIFZGGMQ-NYMASUJMSA-N	458.512	-1.058	30	1	JAEF	
C[S@](=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356681938	BQYGNURPVGQLBY-CEZRGEBTSA-N	467.540	-2.438	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	2356698706	KNUPPNGCEAQRSV-RKSMOPFVSA-N	472.487	-1.546	30	1	JAEF	
C=C(C)[C@@H](O)Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(CO)cc(=O)c2c1O	2356762431	XSPWOFSAKVZGQN-BWGXQLJMSA-N	454.428	-1.351	30	1	JAEF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@H]12	14233464	ZTMKJKRDEFDBTG-GTUCUNSHSA-N	480.518	-1.917	30	1	JAEF	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([C@H](O)[C@H]12)[C@](C)(O)c1cccc(O)c1C3=O	2356343639	ROBBXUWFDJWPEM-NYYOOIRBSA-N	458.423	-1.806	30	1	JAEF	
C=C(CCO)C(=O)OCCC(=C)C(=O)O[C@@H]1O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]1O	238776269	YPVGGTXGOCDLRH-IALVOCICSA-N	474.459	-1.753	30	1	JAEF	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	100303024	OWFJMIVZYSDULZ-TZIBNEACSA-N	460.439	-1.400	30	3	JAEF	in-vitro
N#CCc1c[nH]c2cccc(O[C@@H]3O[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)c12	14455596	YWQNATCXFBWYHU-FXTNLTHLSA-N	496.469	-2.763	30	1	JAEF	endogenous,in-man
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)NC)O[C@H]32)c2nc(N)[nH]c(=O)c21	27109530	BPBKXWFICGGHRO-FYRUSTAYSA-N	450.452	-1.429	30	1	JAEF	
NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49016441	LGMXCBAZOVILOW-GXBVROEASA-N	460.429	-3.204	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)O1	85997065	AINNVCLTLJOODL-YFOMKJGISA-N	464.508	-1.830	30	1	JAEF	in-man
CCCC#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	138872652	DHBXLELJLORFNB-CVFSANSJSA-N	458.504	-1.758	30	1	JAEF	
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(COC(=O)CCC=O)=CC[C@@H]12	2356381359	KAGJZQWGUXMZSJ-QUHOQWTKSA-N	472.443	-1.699	30	1	JAEF	
COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@@]3(CO)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC=C[C@@H]23)cc1	2356524424	DGJXDWUGRJXZJN-ASIMHOMOSA-N	496.465	-1.717	30	1	JAEF	
CN(CCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCN=C(N)N)NC1=O)C(=N)N	28336450	AXOSFINDHZTSAA-GJZGRUSLSA-N	496.617	-2.579	30	1	JAEF	
COc1cc(CC#N)ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238761008	FLQFEHUBZHWSIB-NUASCYGXSA-N	471.459	-2.208	30	1	JAEF	
O=C1NC(=O)/C(=N/c2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]c2O)C=C1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	238772702	SKZCJTQPKMYOFX-QLFAXTFRSA-N	497.413	-4.629	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C(CO[C@@H]3OCC[C@@H](O)[C@H]3O)[C@H]3[C@H]2[C@@H]2O[C@@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356538551	IMEGVKSWPUMUQL-DBEYOTHUSA-N	478.447	-4.098	30	1	JAEF	
COc1ccc2c(c1O)[C@@]13CCN[C@@H](C2)[C@H]1C=C(O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)C3	2356678443	HAHHANQROYCHDS-ADCYXCEYSA-N	477.466	-1.062	30	1	JAEF	
CC=C(C=C=S)C(=O)O[C@@H]1[C@H](C)O[C@H]([C@]2(O)CC(=O)C(N)=C(C(=O)O)C2=O)[C@H](O)[C@@H]1OC(C)=O	2356789123	CXGKAWWWDMKGDG-ZRKPSSJWSA-N	497.478	-1.350	30	1	JAEF	
C[S@](=O)CCCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95636089	OOGAQHVYHLPICD-ZVZWPOHBSA-N	465.568	-1.019	30	1	JAEF	in-vitro
C=C[C@@H](CCCCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95910852	DPBPIQZVUPQHCO-YSCNKMLASA-N	468.496	-3.266	30	1	JAEF	biogenic,in-vitro
C=C[C@]1(C)CC[C@@H](O[C@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	2356451291	AINNVCLTLJOODL-GHVDNXSKSA-N	464.508	-1.830	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	13549276	FSCNUJMKSQHQSY-WWASCFPQSA-N	458.460	-1.934	30	1	JAEF	endogenous,in-man
Cn1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCCN=C(N)N)C2)C(=O)O)n1	28006217	HLYPERMHFZZNAR-JQWIXIFHSA-N	458.501	-2.144	30	1	JAEF	
N#C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1	2356509959	ISXAZEDCLUFTLP-NJCSZWIMSA-N	473.431	-3.402	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1	238743856	FDAQJXACAULHIV-SXUXTNSUSA-N	472.487	-1.546	30	1	JAEF	
C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12	523041815	IOJDTSXILUNAAJ-GEMRGWAMSA-N	480.466	-1.322	30	1	JAEF	biogenic
C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@]12O[C@@](CO)(CC[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O	85507375	CMFQFGRIXPQUPV-KXRSIKETSA-N	458.460	-1.537	30	1	JAEF	biogenic,in-vitro
NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O	142366739	JBDDWLROQZRLAO-KKUMJFAQSA-N	493.521	-2.745	30	1	JAEF	
CC=CC#CC#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2356507901	KCHIICSPISZNAW-RVZVFRBASA-N	470.471	-3.234	30	1	JAEF	
C=C(C(=O)OC)[C@H]1CC[C@]2(C)[C@@H]([C@@H]1O)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@H]2O	2356664040	DZHUNUYNXHZANA-GFDNELSASA-N	476.519	-2.189	30	1	JAEF	
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H](C#N)c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O	2356629011	OJPOTPLCXUWMGI-SSRUCWJFSA-N	457.432	-2.375	30	1	JAEF	
C=C[C@@](C)(CCC=C(C)CO)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	2356718708	DPZKDTYWRPFLJI-MHMLKBOTSA-N	464.508	-2.070	30	1	JAEF	
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=O)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N	96902785	UHBLUUDILUMMEA-QWHCGFSZSA-N	472.547	-1.818	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](OC(=O)[C@H](N)CS)[C@@H]1O	2356407892	OFDXOPRRACFJPL-LTSDXPKBSA-N	450.370	-2.055	30	1	JAEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N	29564401	CFNXTVDREFYXSJ-KKUMJFAQSA-N	492.537	-3.344	30	1	JAEF	
CN(C)[C@@H]1[C@@H](O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(C)[C@H]3[C@H](O)[C@@H]12	100043264	SABJDQHFHRFRMT-CSKWZLCGSA-N	460.483	-1.009	30	1	JAEF	
C=C[C@]1(C)CC[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O1	238747323	AINNVCLTLJOODL-IMGRKTLSSA-N	464.508	-1.830	30	1	JAEF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCCN(CCO)CCO)C3=O)N1C[C@H]1N[C@H]12	253714324	ZTMKJKRDEFDBTG-UOSAEHAVSA-N	480.518	-1.917	30	1	JAEF	
C[S@](=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356681941	BQYGNURPVGQLBY-YMOGRKTASA-N	467.540	-2.438	30	1	JAEF	
O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)C=C1	238734622	ZFGSMBPBMKZCPY-XDTWIQQOSA-N	492.433	-1.179	30	1	JAEF	
C[S@+](=O)(CCN)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377845073	BCUGFLFNIATCJH-MQGRVUSUSA-O	452.410	-2.263	30	1	JAEF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1	95556948	CLNIJOCHBIPFPT-QVJRADPESA-N	499.483	-1.168	30	1	JAEF	
COC1=C(N[C@H](CCC(N)=O)CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)C[C@](O)(CO)CC1=O	2356651674	WWWNCXCUDMPGJY-NRPKTGLESA-N	464.468	-4.029	30	1	JAEF	
CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	16052022	GCKKEFVHVGTJPT-PZOSHJPSSA-N	496.550	-1.092	30	1	JAEF	in-vitro
CC1=CN([C@@H]2O[C@H]([C@H](NC(=O)[C@H](N)C[C@H](O)COC(=N)O)C(=O)O)[C@@H](O)[C@@H]2O)C(=O)CC1=O	2356677989	MGKUNJNYGALFSO-JMPUJMFMSA-N	474.423	-3.705	30	1	JAEF	
C=C1CC[C@H]2[C@H]1[C@@]13OC[C@@]2(O)C=CC1=C(CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O3	2356733695	PIBJAPSKIWUIOI-KBIOZKRJSA-N	452.456	-1.344	30	1	JAEF	
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O	53683669	NMVDZWILYFXVBZ-GKXIIZDWSA-N	468.496	-2.484	30	1	JAEF	in-vivo
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	102334766	KTUXFHGUHYRDNF-WYWHCLSUSA-N	460.439	-1.244	30	1	JAEF	
COC1=C(N[C@@H](CCC(N)=O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@](O)(CO)CC1=O	2356614366	QZRLOEMSFJRXLA-OLUQFVBJSA-N	464.468	-4.029	30	1	JAEF	
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)NC)O[C@H]32)c2nc(N)[nH]c(=O)c21	27109532	BPBKXWFICGGHRO-LCDNMOJOSA-N	450.452	-1.429	30	1	JAEF	
C[S@@+](CC[C@H](NC(=O)CNCCN)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	72106724	HIXAODPNXVORCQ-AYRWNUCQSA-O	499.574	-3.216	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)O1	85997075	CXCRZTANOZWBHN-PYSHDTRSSA-N	464.508	-1.832	30	1	JAEF	in-man
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]3O[C@H]3[C@@](O)(CO)[C@H]12	257395343	CHSDMOZSQFIUGK-ZTLHYERJSA-N	476.475	-2.631	30	1	JAEF	endogenous,in-man
C[S@@+](=O)(C[C@H](N)C(=O)O)N[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	377836290	ZPBYYGXZHJOFIV-BPYDXTJKSA-O	496.419	-2.810	30	1	JAEF	
COC1=C(N[C@@H](CCC(=O)O)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@](O)(CO)CC1=O	2356644573	LELNPYJXQDAQQF-PVJOOTEVSA-N	465.452	-3.430	30	1	JAEF	
CS(=O)(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	238756850	WJMGSLJQEIYHOF-GIXFWXPPSA-N	453.513	-2.133	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](OC(=O)[C@H](N)CS)[C@H]1O	2356407891	OFDXOPRRACFJPL-KLPJTFRISA-N	450.370	-2.055	30	1	JAEF	
CC1=C[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	100828592	PUMXWMGECQIOGB-MOMVVVMDSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@]3(O)C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	936069384	GAPUYPRPRQGEIU-BYQPHKTPSA-N	494.884	-1.073	30	1	JAEF	in-vitro
COn1cc(CC(=NS(=O)(=O)O)SC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)c2ccccc21	2356411424	OYYJOBIUXKENQW-DWBZUHSKSA-N	462.502	-1.023	30	1	JAEF	
CCCCCCCC(=O)OC[C@H](O)[C@H]1OC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O	100926579	FCCRIJRLNSPDBU-OUNUYICJSA-N	464.464	-1.238	30	1	JAEF	
C[S@](=O)CC[C@H](O)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356681939	BQYGNURPVGQLBY-KKBQVGFMSA-N	467.540	-2.438	30	1	JAEF	
CC(=O)C=CC=C(C)C(=O)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	2356683536	YFKTUCLAEHYWLL-WEJIMOSYSA-N	478.447	-3.755	30	1	JAEF	
O=S(=O)(O)ON=C(C[C@H](O)c1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356285436	KSAPVDOWZWODPA-MQNAXJFPSA-N	455.463	-1.518	30	1	JAEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CC[C@@H](C(=O)O)[C@H]1C(=O)O	27562937	HUWSZNZAROKDRZ-DZDPUUJWSA-N	483.565	-1.193	30	1	JAEF	
CON=C1C=C[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)S1	2356331829	RVFZVZXNAVTPPL-PTUNCJCMSA-N	499.491	-4.423	30	1	JAEF	
O=S(=O)(O)/[N+]([O-])=C(\Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	263636114	CPWJYACJHRLMJJ-RZEFXNGYSA-N	464.474	-1.339	30	1	JAEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	2356674049	SFQLDKSMEHBZRN-QAVFEEAYSA-N	474.459	-3.228	30	1	JAEF	
C=C[C@@]1(C)CC[C@@H](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O1	100775032	AINNVCLTLJOODL-VBOATPLFSA-N	464.508	-1.830	30	1	JAEF	endogenous,in-man
COCC(C)(C)[C@H](O)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35062191	SGUHKKWTCSBRJY-UVPWCTMRSA-N	490.495	-1.721	30	1	JAEF	
O=C(/C=C/c1ccccc1)OC[C@@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	103885607	SCIGYBYAZUFDLA-OKFLANASSA-N	492.477	-1.326	30	1	JAEF	
N#C[C@H](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)c1ccccc1	8217498	XUCIJNAGGSZNQT-PQRFSDRPSA-N	457.432	-3.108	30	1	JAEF	in-vitro
O=C(OCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	2356781804	JKHKWVKBTQLCQP-KFLCQZFPSA-N	467.474	-1.101	30	1	JAEF	
CC(=O)C1=C[C@H](O)[C@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)O1	29329999	YMZSNOTVZLYXKZ-OFJOVXCMSA-N	493.465	-1.313	30	1	JAEF	
CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	100828591	PUMXWMGECQIOGB-KYHHZRQLSA-N	458.460	-3.014	30	1	JAEF	endogenous,in-man
N[C@H](CCC(=O)N[C@H](CS)C(=O)N[C@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O	2356404110	CWZUUVJNFPMPBR-KYXWUPHJSA-N	482.537	-2.558	30	1	JAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O	28865861	QGOJGCAOMCBQFJ-QTOWJTHWSA-N	493.502	-1.184	30	1	JAEF	
OC[C@H]1O[C@H](O[C@@H]2OC=C(CO[C@@H]3OCC[C@H](O)[C@H]3O)[C@H]3[C@H]2[C@@H]2O[C@@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356538552	IMEGVKSWPUMUQL-HDJNHNLDSA-N	478.447	-4.098	30	1	JAEF	
CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	169299778	KTUXFHGUHYRDNF-XVMBDMTASA-N	460.439	-1.244	30	1	JAEF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)[C@@]1(CO)CO1	13913601	SCVCWUHUBWSKHS-DDTBDWOTSA-N	488.538	-3.300	30	1	JAEF	in-vitro
O=C(O[C@@H]1[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2[C@]2(CO)O[C@H]12)c1ccccc1	257427402	GOHHRVCULPSXEU-XENHDEQTSA-N	466.439	-1.726	30	1	JAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](OC[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O	299805087	SUROQTLZYWIKEL-KBXZMADGSA-N	459.539	-3.308	30	1	JAEF	
C=CCc1cc2c(cc1O[C@H]1O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OCO2	2356382118	NHLOTBBTMHHKBT-JCZYCMDFSA-N	486.470	-1.826	30	1	JAEF	
CCC(=O)O[C@@H]1C2=C(c3c(O)c4c(c(O)c3=C2NN)C(=O)C=CC=4)[C@H](O)[C@H](OC(C)=O)[C@@]1(C)O	2356857436	SINCJNBYACIRLH-BJESRGMDSA-N	472.450	-1.652	30	1	JAEF	
C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	85599298	FSCNUJMKSQHQSY-ZHBOQDPDSA-N	458.460	-1.934	30	1	JAEF	in-man
CNCC(=O)N(C)[C@H]1[C@@H](/N=C2\N[C@H]3C(=O)NC[C@@H](O)[C@@H]3N2)O[C@@H](CO)[C@@H](OC(N)=O)[C@@H]1O	60079084	UVPMSKRAZBXYRJ-HDGDCSRDSA-N	459.460	-5.649	30	1	JAEF	in-vitro
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H]2CO[C@@]3(C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)C(=O)O2)O1	96095655	CCSZJBCZZCTGRR-XRXFFOJZSA-N	480.419	-4.017	30	1	JAEF	in-vitro
OCc1cc([C@@H](O)[C@H](CC#Cc2ccc(O)c(O)c2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	238782915	YOOSKCNZVNLNNM-RSDUFEJWSA-N	492.477	-1.044	30	1	JAEF	
N#C[C@H](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)c1ccccc1	8551412	XUCIJNAGGSZNQT-XOIZKPNTSA-N	457.432	-3.108	30	1	JAEF	endogenous,in-man
N#C[C@@H](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)c1ccc(O)cc1	85860439	FPYKJQSRWXKDRY-JYDUGIEVSA-N	473.431	-3.402	30	1	JAEF	in-man
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	2356745867	AOMOJMFQSLZWRN-ICZXOEEOSA-N	462.492	-2.171	30	1	JAEF