smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	72140984	JZMHUEFMKXZQIZ-PNHWDRBUSA-N	282.256	-2.640	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O	85849578	ZAXZBJSXSOISTF-LHFWTCQCSA-N	298.335	-1.046	30	1	CAEF	in-man
C=C(CCO)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	14824524	NABVFHUVYXEKSQ-KHWQERMQSA-N	278.257	-2.732	30	1	CAEF	
CCCC/N=C(\S)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	299804853	LQTFIABOHBPWEX-BZNPZCIMSA-N	267.347	-1.449	30	1	CAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	299809766	VGOBMZODASRRHH-OMKQZNDVSA-N	283.371	-1.175	30	1	CAEF	
C[C@@](N)(CO)[C@H](O)NCC(=O)N1CCC[C@H]1C#N	26666838	ABRKDKHVTPOTTA-INTQDDNPSA-N	256.306	-1.881	30	1	CAEF	
Nc1nc2c(ncn2C[C@@]2(CO)O[C@@H]2CO)c(=O)[nH]1	28264301	IHHXBCLBXOVHEN-FWOIEVBISA-N	267.245	-2.176	30	1	CAEF	
C=CC[C@@]1(OC(C)=O)[C@@H]2OC(=O)[C@@]1(O)OC[C@@H]2O	32068523	AAVGWAACBKBXKH-SCVMZPAESA-N	258.226	-1.131	30	1	CAEF	
C=C1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21	96904319	NOCJSDWFAHJQDY-NJUACVTBSA-N	278.272	-1.203	30	1	CAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26844316	VGOBMZODASRRHH-YQXRAVKXSA-N	283.371	-1.175	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	40752870	SPQNEDLVEZZIDL-YNYHUDKGSA-N	283.280	-1.163	30	1	CAEF	
NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CS	49019826	LYKFSKFLRHHULG-BYPYZUCNSA-N	263.275	-2.523	30	1	CAEF	
N#C[C@@]1(CO)O[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356422352	MGWCXJDKHMCXRL-QPRFAZIUSA-N	291.256	-3.544	30	1	CAEF	
C#Cc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O	26721175	DTSHCWVQXCXVIX-CABZTGNLSA-N	250.254	-1.491	30	1	CAEF	
C=CCn1c(=O)ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	49019555	UTLZLBIWJOGXLK-WKJUBOCMSA-N	284.268	-2.193	30	1	CAEF	
C=C(CO)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416993	MQTLCYHUTVTHFO-QUIJIENNSA-N	275.257	-2.756	30	1	CAEF	
OC[C@@H]1O[C@H](O)[C@H](N(CCS)CCS)[C@@H](O)[C@@H]1O	2356462347	NZLCOSKQDKWCNA-CHHOWFRJSA-N	299.414	-2.052	30	1	CAEF	
OC[C@]12O/C(=N/c3ccccc3)N[C@H]1[C@@H](O)[C@@H](O)[C@@H]2O	26577423	PSFQMRKUJZUIRS-FBUUZDRASA-N	280.280	-1.510	30	1	CAEF	
CC1=C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	257752784	ZCBCXLRKTUDKOP-SBLZUXDCSA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
N#Cc1nc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2nc1C#N	586889741	MQUDEGVRWBVVMX-NTSWFWBYSA-N	274.196	-1.425	30	1	CAEF	
Cc1cn([C@@H]2C/C(=N\O)[C@H](CO)O2)c(=O)[nH]c1=O	6843	ARUMXTDYCBOTPE-FVLVZYJISA-N	255.230	-1.045	30	1	CAEF	
N#C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	3798684	KVVXGGBOVOUTBB-KQYNXXCUSA-N	262.229	-1.449	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1O	5828053	MUTAKMKPKAHXMQ-JOAULVNJSA-N	276.252	-1.236	30	1	CAEF	
CNc1ncnc2c1ncn2CC(=O)NCC(=O)NO	221276131	BSZQFVYEAQMLNX-UHFFFAOYSA-N	279.260	-1.510	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	28523858	SPQNEDLVEZZIDL-LGGSXTKVSA-N	283.280	-1.163	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	2356599623	HBCFZAXOSTUEHA-ZNSALQAWSA-N	271.269	-1.585	30	1	CAEF	
C[C@@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(O)=C(C(N)=O)C(=N)C1=O	2356650950	XGXZRIYLDVKOFX-QHLUWZLISA-N	294.263	-1.534	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H](CO)O[C@H](C=O)CO	28770782	URUVBPQPZZDAFS-RNFRBKRXSA-N	267.245	-1.524	30	1	CAEF	
N=C(N)NCCC[C@@H](N)C(=O)N[C@H](CS)C(=O)O	34040040	OSASDIVHOSJVII-PHDIDXHHSA-N	277.350	-1.924	30	1	CAEF	endogenous,in-vitro
N#Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	48998507	XIOWKWJXDQTVCE-FCKMSMMTSA-N	292.255	-2.108	30	1	CAEF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=C(N)N)[C@H]2O)c(=O)[nH]c1=O	13538497	WBXVUUMZCKIHOU-JXOAFFINSA-N	299.287	-3.262	30	1	CAEF	
N[C@@H](C[C@@H](O)/C(O)=N/[C@@H]1OCC=C1CO)C(=O)O	14635158	FKPGGSOHTXQOGP-LKEWCRSYSA-N	260.246	-1.619	30	1	CAEF	endogenous,in-man
OC[C@@H]1O[C@H](OCC[C@@H]2CO2)[C@@H](O)[C@H](O)[C@H]1O	53683900	RZSIARIQGABJJE-NESWFBESSA-N	250.247	-2.408	30	1	CAEF	in-vivo
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356546428	KVRQQFBSAHPTAB-RUEXUQCSSA-N	294.256	-3.761	30	1	CAEF	
N#CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356631852	QOJMEKKFSSPMRF-XHJNMGKDSA-N	295.291	-1.069	30	1	CAEF	
C#C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13780276	HDHDZFOKOBYFND-SNWGBXRCSA-N	291.267	-1.978	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	28524548	UFLVXQNCBOXFRV-CCVNSYJLSA-N	299.279	-1.457	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	27519796	MHWLGEGZFMYHPW-SOCHQFKDSA-N	270.216	-1.680	30	1	CAEF	
C=C(C)[C@@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356759138	KVHIMSJVFJPBKJ-UUFBCVLASA-N	259.258	-1.729	30	1	CAEF	
CCCC/N=C(\S)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	26667140	LQTFIABOHBPWEX-RBXMUDONSA-N	267.347	-1.449	30	1	CAEF	
C=C[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775214	JIMWXFWXOSWLSG-RERUZZKTSA-N	250.247	-2.650	30	1	CAEF	
Cn1c(O)c(/C=N\CCN2CCNCC2)c(O)nc1=O	1779598620	QWXYDKLTSYJOLU-ZSOIEALJSA-N	281.316	-1.484	30	1	CAEF	
C#C[C@]1(CO)O[C@H](N2C=C[C@@H](N)NC2=O)[C@@H](O)[C@@H]1O	49015425	AHPUQKGGHKGABH-JIYZTFHLSA-N	269.257	-2.748	30	1	CAEF	
O=CC1=[N+]2C[C@@]3(CC[C+]2C=C1)O[C@H](O)[C@@H](CO)O3	70455470	ZSYINOKWBYZILV-GRYCIOLGSA-N	253.254	-1.043	30	1	CAEF	biogenic,in-vitro
N#C[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	73161743	MKDPERSAMWJOKU-OTZKOZDPSA-N	282.256	-2.423	30	1	CAEF	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2S)c(=O)n1	26574776	XLIDRQROOQVAKO-YDKYIBAVSA-N	259.287	-1.626	30	1	CAEF	
O=C1CC[C@H](N2C(=O)C3=C[C@H]4O[C@@H]4C=C3C2=O)C(=O)N1	100051396	MNALUCRLHVMELD-DJLDLDEBSA-N	274.232	-1.206	30	1	CAEF	endogenous,world
C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356342251	NMXWTQFCMCVSFH-IOSJIYNYSA-N	279.314	-1.117	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1O)[C@@]31CO1	100257372	ZAXZBJSXSOISTF-JUCWFFIISA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
C=CCO[C@H]1O[C@H]([C@@H](O)COC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O	16052533	JSAVYXHOFSIYSH-UCKHGQTESA-N	293.272	-2.547	30	1	CAEF	in-vitro
O=C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@H](O)CO	2356626480	ZWBMPCZJKOBZLF-KUVLIMKZSA-N	282.245	-4.276	30	1	CAEF	
C[C@@H](C#N)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356668285	LHNFRFAOVVPESM-OMZKFKMGSA-N	261.274	-1.649	30	1	CAEF	
C[C@H]1C[C@@H](NN(C)C)[C@@]2(C(N)=O)C(N)=NC(=O)[C@@]12C#N	31870892	JFVCYCCNUKQCGQ-QEPVFIOASA-N	278.316	-1.660	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](N2C=C(C)[C@@H](O)NC2=O)[C@@H](O)[C@@H]1O	49015367	UMCKNIPIJOGGSR-DSPMHBFJSA-N	284.268	-2.324	30	1	CAEF	
C[S@@+](=O)(CC[C@@H](N)C(=O)O)NP(=O)(O)O	2356696859	WJFXHLUMJIAOPD-ZTEZBTDTSA-O	261.216	-1.485	30	1	CAEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=O)[C@@H]1C[C@H](O)C(=O)[C@@H]12	2356726364	YSIAMKSHAMFGNB-WQQTYMGDSA-N	266.249	-1.016	30	1	CAEF	
N[C@@H](CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O	13513118	PIJUAYKLMIQQRF-ZETCQYMHSA-N	252.226	-1.113	30	1	CAEF	endogenous,in-man
N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	27421980	RRPRIYZEGMMNAK-MCOSLZNDSA-N	276.256	-1.201	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H](CO)O[C@H](C=O)CO	28770783	URUVBPQPZZDAFS-RQJHMYQMSA-N	267.245	-1.524	30	1	CAEF	
C=C(C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356546426	KVRQQFBSAHPTAB-LMZCWSDNSA-N	294.256	-3.761	30	1	CAEF	
NC(N)=NCCCC(NC(=O)[C@@H](N)CC(=O)O)=C(O)O	69486492	NMFDYTQCGYSTEL-YFKPBYRVSA-N	289.292	-1.757	30	1	CAEF	endogenous,in-vitro
C#Cc1cn(C[C@@]2(CO)C[C@@H]2CO)c(=O)[nH]c1=O	3653570	DTSHCWVQXCXVIX-BXKDBHETSA-N	250.254	-1.491	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O	28523773	JXSIHCPDKJXESO-YBHSHDQJSA-N	284.268	-1.768	30	1	CAEF	
OC[C@@]12O/C(=N/c3ccccc3)N[C@@H]1[C@H](O)[C@H](O)[C@@H]2O	36323403	PSFQMRKUJZUIRS-OOTJXSFTSA-N	280.280	-1.510	30	1	CAEF	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2S)c(=O)n1	26574774	XLIDRQROOQVAKO-CCXZUQQUSA-N	259.287	-1.626	30	1	CAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)[C@@H]1O	14692965	QNKGXSIDHDDDHD-FWCUKHODSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)[C@H]1O	257523671	QNKGXSIDHDDDHD-PDJBFHKWSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
OC[C@]1(O)[C@@H](O)[C@@H](O)[C@@H]2N/C(=N\c3ccccc3)O[C@@H]21	26579233	WWMAKEJMUWTUCR-XGZQDADWSA-N	280.280	-1.510	30	1	CAEF	
CS(=O)(=O)OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4134454	RODJTJLRGLQAPX-CBQIKETKSA-N	288.274	-3.875	30	1	CAEF	
C=C1O[C@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	3872224	UZSSGAOAYPICBZ-RNSXUZJQSA-N	279.256	-1.681	30	1	CAEF	
N/C(=N\[C@@H](CC(=O)O)C(=O)O)NOCC[C@@H](N)C(=O)O	14919535	SGYMGUGIGTWWLU-UHNVWZDZSA-N	292.248	-2.448	30	1	CAEF	endogenous,in-man
C[C@@H]1O[C@H](O[C@]2(C#N)C=C[C@H](O)C2)[C@H](O)[C@H](O)[C@H]1O	2356393685	PWYAVFLAHRSVQH-CKIWUXSYSA-N	271.269	-1.586	30	1	CAEF	
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](O)(C=O)C[C@H]1O	2356707333	RXDOKMZSQPQVPD-UPMLMMEUSA-N	293.272	-3.758	30	1	CAEF	
N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)c(O)c1O	28570249	WXOAGOLXKHRBIZ-FDOALMFVSA-N	278.276	-1.268	30	1	CAEF	
CC1=C(O)C(=O)[C@@H](SC[C@H](N)C(=O)O)[C@H](O)C1=O	103535247	GKLNNAGGKLMDFA-QTLDAMRXSA-N	275.282	-1.155	30	1	CAEF	in-vitro
O=C1N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1O	3833816	IHDZZZHACPJCFJ-WWHASAIZSA-N	264.190	-3.903	30	1	CAEF	in-vivo
C#C[C@@H]1[C@@H](CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]1O	6521413	ZMEWUTQYJCMMHP-SDNRWEOFSA-N	266.253	-1.655	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccoc2)[C@H](O)[C@@H](O)[C@H]1O	40547941	HNYCOYGEDIVKPX-MIPZIQTMSA-N	273.241	-1.570	30	1	CAEF	
C=C1[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H](O)[C@H]1CO	29484076	REGXGANNNMTWAW-MIBSWOBISA-N	277.284	-1.150	30	1	CAEF	
N#CCc1c(C(N)=O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	33494609	FDRQZKHSADCDES-PNHWDRBUSA-N	282.256	-2.340	30	1	CAEF	
CC1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	2356714025	ZCBCXLRKTUDKOP-UBKLLSSDSA-N	290.268	-1.978	30	1	CAEF	
COC1=C(N)C[C@@](O)(CO)CC1=N[C@H](CO)C(=O)O	2356789749	DQSPXKUKKXDNIL-KCJUWKMLSA-N	274.273	-1.793	30	1	CAEF	
N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCCO	49017891	LVRRCNVXIRQKQO-FDYHWXHSSA-N	293.279	-1.900	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=N/O)[C@@H](O)[C@@H]1O	29389119	PQUIYLVBEAXSHI-QZDCJZOJSA-N	280.244	-1.512	30	1	CAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	6361588	SQRUWMQAWMLKPR-FNBUAPEOSA-N	278.257	-2.732	30	1	CAEF	
C=C[C@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	84729554	OZOLSDBTMCVGJI-ONUNSANNSA-N	293.283	-1.424	30	1	CAEF	
C=CCOCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	28570043	MNDVPXPROBRBLW-APLZJWDSSA-N	264.274	-1.995	30	1	CAEF	
N#Cc1cn([C@@H](CO)OC(CO)CO)c2ncnc(N)c12	27408355	QTFXDDFSKIFWAA-SECBINFHSA-N	293.283	-1.254	30	1	CAEF	
N#C[C@H]1[C@H](O)[C@@H](n2ccc(N)nc2=O)O[C@H]1CO	29415596	VOLULCZCNIOZLQ-OVLTXKMTSA-N	252.230	-1.784	30	1	CAEF	
CC/N=C(\S)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26844323	VGOBMZODASRRHH-UIAUGNHASA-N	283.371	-1.175	30	1	CAEF	
CS(=O)(=O)OC[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	29235959	QQELGSQNRQUROT-FMDGEEDCSA-N	272.275	-3.195	30	1	CAEF	
C#C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48998585	TUULTITVEOMAQD-FCKMSMMTSA-N	261.241	-1.339	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O	6393823	CWNMDMYGRVHXDR-HGOUYRHRSA-N	265.229	-1.773	30	1	CAEF	
N[C@@H](C[C@@H](O)/C(O)=N/[C@H]1OCC=C1CO)C(=O)O	86031145	FKPGGSOHTXQOGP-OOZYFLPDSA-N	260.246	-1.619	30	1	CAEF	in-man
N[C@@H](C[C@H](O)/C(O)=N/[C@@H]1OCC=C1CO)C(=O)O	14635162	FKPGGSOHTXQOGP-ACLDMZEESA-N	260.246	-1.619	30	1	CAEF	endogenous,in-man
N#C[C@@H]1O[C@]1(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716040	AGBINTPCVYIOJW-KKIZBASDSA-N	291.256	-3.544	30	1	CAEF	
C/C(NNC(N)=S)=c1/cc2c(oc1=O)=CC(=O)C=C2	13126373	LDVOXZAOZWVKJU-RMKNXTFCSA-N	277.305	-1.518	30	3	CAEF	
C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356342253	NMXWTQFCMCVSFH-YXCNIWHNSA-N	279.314	-1.117	30	1	CAEF	
C[C@@H]1O[C@H](O[C@]2(C#N)C=C[C@H](O)C2)[C@H](O)[C@H](O)[C@@H]1O	2356393682	PWYAVFLAHRSVQH-AOBMHGRSSA-N	271.269	-1.586	30	1	CAEF	
CCO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71754248	BXFFSSJRPAOJST-MYVMTWSKSA-N	283.366	-2.541	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	2356471073	JRCWYCAEAZEYNW-QUDGDEPSSA-N	287.268	-2.614	30	1	CAEF	
CC1=C[C@H]2O[C@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)[C@@H]1O	100257465	QNKGXSIDHDDDHD-JKPDVGFOSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
Cc1cn([C@@H]2O[C@H](CO)[C@H](C#N)[C@@H]2O)c(O)nc1=O	253632946	DWXOIPDJUIXUPY-PYHGXSLLSA-N	267.241	-1.352	30	1	CAEF	
C[C@](N)(CO)[C@@H](O)NCC(=O)N1CCC[C@H]1C#N	26666834	ABRKDKHVTPOTTA-GDPRMGEGSA-N	256.306	-1.881	30	1	CAEF	
CC(C)[C@H](CC(=O)NO)C(=O)N[C@@H](CC(N)=O)C(N)=O	13741620	VHTLSTYLOPJIKK-BQBZGAKWSA-N	288.304	-2.000	30	1	CAEF	
CC[C@@](C#N)(CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356652125	PQTBFFDFWLSIFO-UATFONFRSA-N	277.273	-2.532	30	1	CAEF	
C#CCN1C[C@H](N2CCN(CCO)CC2)CS1(=O)=O	96020628	QURYQNNXKMDDBZ-LBPRGKRZSA-N	287.385	-1.757	30	3	CAEF	
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1O)[C@@]31CO1	100257364	ZAXZBJSXSOISTF-CUQJOMHYSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
O=C1N[C@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1O	6753407	IHDZZZHACPJCFJ-PQDNFBNRSA-N	264.190	-3.903	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15270350	JCEVIZQLLKDJRQ-JQPUBBMISA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
Cc1cn([C@@H]2C/C(=[N+](/[O-])O)[C@@H](CO)O2)c(=O)[nH]c1=O	27555204	DIPWEFBPZXLBNI-SFYZADRCSA-N	271.229	-1.535	30	1	CAEF	
C#Cc1cn([C@@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27440026	HBUSXKISTZAAQX-LPEHRKFASA-N	266.253	-1.799	30	1	CAEF	
CCOC(=O)[C@@H]1CS/C(=N\S(N)(=O)=O)N1	95921251	JQTAIDJUEICDHW-BYPYZUCNSA-N	253.305	-1.186	30	1	CAEF	in-vitro
C[C@H]1C[C@H](NN(C)C)[C@@]2(C(N)=O)C(N)=NC(=O)[C@@]12C#N	31870894	JFVCYCCNUKQCGQ-LKYFNJRKSA-N	278.316	-1.660	30	1	CAEF	
CN=C1C[C@](O)(CO)CC(N[C@H](CO)C(=O)O)=C1OC	2356479838	GJELQVOFONTDCI-BXKDBHETSA-N	288.300	-1.533	30	1	CAEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2NCC[C@@H]2N1C	2356817760	DNDPWWOTWPSZHN-MDZLAQPJSA-N	278.356	-1.323	30	1	CAEF	
O=C[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	2356312999	PURMPUDWXOWORS-KLVWXMOXSA-N	274.203	-3.459	30	1	CAEF	
CC[C@](C#N)(CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356652123	PQTBFFDFWLSIFO-LBWRMUMUSA-N	277.273	-2.532	30	1	CAEF	
C=C1[C@@H](n2cc(CC)c(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	27903273	MLLLHEDPPGUKOA-KKZNHRDASA-N	268.269	-1.094	30	1	CAEF	
CC/N=C(\S)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26844309	VGOBMZODASRRHH-FMGWEMOISA-N	283.371	-1.175	30	1	CAEF	
NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	27202350	RZEQTVHJZCIUBT-WDSKDSINSA-N	261.282	-3.071	30	1	CAEF	endogenous,in-vitro
C#C[C@H]1[C@@H](CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H]1O	169368361	ZMEWUTQYJCMMHP-DKIAZLNASA-N	266.253	-1.655	30	1	CAEF	
NOC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H]([C@H](O)[C@@H](O)CO)O1	2356826020	HVBVAVWNUABBPW-SKRROFIXSA-N	283.233	-4.683	30	1	CAEF	
CC1=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	100822010	ZCBCXLRKTUDKOP-ZSTFUJSUSA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
C=CCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O	17192557	IYSKAQMLNJJCLL-SYHAXYEDSA-N	284.286	-2.116	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O	28524855	WHJMDXSSGLASRF-PRQZFUPTSA-N	284.268	-1.768	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	238733820	JRCWYCAEAZEYNW-UWEPNDTESA-N	287.268	-2.614	30	1	CAEF	
O=C[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	31494436	PURMPUDWXOWORS-SKNVOMKLSA-N	274.203	-3.459	30	1	CAEF	in-vitro
O=C(NO)[C@@H](O)[C@H](O)[C@H](O)CCP(=O)(O)O	45348854	PQCWXLKSZOWMHZ-WDCZJNDASA-N	259.151	-2.858	30	1	CAEF	
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N	26276383	NCZFDEBKMUJQQO-ODXREFDESA-N	267.241	-2.582	30	1	CAEF	
C=C1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	28864443	FNBWDQVIICERKU-SDNRWEOFSA-N	284.268	-1.987	30	1	CAEF	
Cn1c(=O)c2nc(N/N=C(\C#N)C(N)=O)[nH]c2n(C)c1=O	102606937	XXVQQGHMBSSQFL-SYZQJQIISA-N	290.243	-2.263	30	1	CAEF	
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	27885240	SOZDVWZNTLEXIE-NQMVMOMDSA-N	254.242	-1.348	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257498600	NYBBODHIFBLFMJ-IMHINIOTSA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
C=CCO[C@]1(C(=O)O)C[C@@H](O)C=C([C@H](O)CO)O1	98209088	SDKKPKVWEQUWPM-VAOFZXAKSA-N	260.242	-1.012	30	1	CAEF	in-vitro
C#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	5828062	MHWLGEGZFMYHPW-VAOFZXAKSA-N	270.216	-1.680	30	1	CAEF	
Cn1c(O)c(/C=N\CCN2CCNCC2)c(=O)n(C)c1=O	1779598589	CTTMIMBWKZEEBY-DHDCSXOGSA-N	295.343	-1.886	30	1	CAEF	
Cc1cn([C@H]2C=CC(=O)[C@@H](CO)O2)c(=O)[nH]c1=O	26567552	PKCKVHWBOKPQOR-RKDXNWHRSA-N	252.226	-1.140	30	1	CAEF	
C=C(C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](O)CO	2356658260	MDHZAFUATLVBMS-WLRJLXCNSA-N	294.256	-3.919	30	1	CAEF	
CC(=O)C(=C[C@H](O)[C@@H](OC=O)[C@H](O)COC=O)C(C)=O	40701023	UQTSLKXBLUBLCD-QJPTWQEYSA-N	288.252	-1.473	30	1	CAEF	
C[C@H](NC(=O)[C@H](C)C(=O)NO)C(=O)NCC(N)=O	27413433	KMLCHDCGLOPJCG-WHFBIAKZSA-N	260.250	-2.766	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O	28524857	WHJMDXSSGLASRF-YBHSHDQJSA-N	284.268	-1.768	30	1	CAEF	
N[C@@H](CS)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	50027082	LVNMAAGSAUGNIC-NKWVEPMBSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
C#CC#C[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15270346	JCEVIZQLLKDJRQ-DIURFFJMSA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
C=C(CCO)C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356616985	NABVFHUVYXEKSQ-BIIVNPBRSA-N	278.257	-2.732	30	1	CAEF	
C#Cc1cn([C@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	27878971	PIJIKFZUICMOIF-XHNCKOQMSA-N	268.294	-1.125	30	1	CAEF	
N/C(=N\[C@H](CC(=O)O)C(=O)O)NOCC[C@@H](N)C(=O)O	59065046	SGYMGUGIGTWWLU-RFZPGFLSSA-N	292.248	-2.448	30	1	CAEF	endogenous,in-man
C#C/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	5826846	MBJCKHOYYIFRLY-IOTOWMIZSA-N	264.237	-1.655	30	1	CAEF	
C=CCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	17192554	IYSKAQMLNJJCLL-JGKVKWKGSA-N	284.286	-2.116	30	1	CAEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=O)[C@@H]1C[C@@H](O)C(=O)[C@@H]12	2356726361	YSIAMKSHAMFGNB-AMDAFMEKSA-N	266.249	-1.016	30	1	CAEF	
N[C@@H]1NC(=O)[C@H]2NC(=O)C(=CC(=O)C(=O)O)N[C@H]2N1	2356865723	WDBAJJIOXHBVFT-PJPYAQQDSA-N	269.217	-4.100	30	1	CAEF	
N#Cc1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	27880922	OTKYBZXCZFHHJO-GJMOJQLCSA-N	269.282	-1.234	30	1	CAEF	
N#Cc1ccc(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	96914495	MEXMWGASDLCLOA-RKQHYHRCSA-N	279.292	-1.057	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1N	49017064	DVPHMOLRAZDTOU-VPCXQMTMSA-N	251.242	-1.554	30	1	CAEF	
CC(C)[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O	73222442	CVKJRPAZGQDWME-RCOVLWMOSA-N	286.288	-2.281	30	1	CAEF	
NC(=O)[C@@H]1CC[C@@H](NOS(=O)(=O)O)CN1C=O	98209247	WJDGWXPPFHLLNL-RITPCOANSA-N	267.263	-2.215	30	1	CAEF	in-vitro
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)[C@@H]1O	257523672	QNKGXSIDHDDDHD-RGMJYHBDSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	40548177	UFLVXQNCBOXFRV-XURMZQLCSA-N	299.279	-1.457	30	1	CAEF	
CC(=O)O[C@@H](C(=O)NO)[C@H](O)COP(=O)(O)O	169310945	MXAIHQKPHGJEGH-RFZPGFLSSA-N	273.134	-2.106	30	1	CAEF	
O=C[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2356445442	BKTHPEZTBMTHCL-DWMNMWHPSA-N	282.245	-4.276	30	1	CAEF	
CC(=O)OC[C@H]1O[C@@H]([n+]2ccc(C#N)c(O)n2)[C@H](O)[C@@H]1O	49048535	LKATVKBLTFIRCD-DNRKLUKYSA-O	296.259	-1.871	30	1	CAEF	
C[C@H]1O[C@H]2C3=C(C(=O)C(N)=C(C(N)=O)C3=O)[C@@]1(O)C[C@H]2O	2356526687	GSJMLLODAGRVEL-SBHKJYGOSA-N	294.263	-2.584	30	1	CAEF	
CC[C@@](C#N)(CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356652124	PQTBFFDFWLSIFO-QFLRJNDWSA-N	277.273	-2.532	30	1	CAEF	
CC#C[C@H](O)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	238759418	GTTINBWNPGSJBA-ZKWXMUAHSA-N	272.257	-1.868	30	1	CAEF	
CC1=C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	257752782	ZCBCXLRKTUDKOP-HPGZGYDRSA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
OC[C@H]1N/C(=N\Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	299819348	BQHXLVRLDGOOJK-NOOOWODRSA-N	266.297	-1.368	30	1	CAEF	
C[C@H]1O[C@@H](n2cc(C#N)c(O)nc2=O)[C@H](O)[C@@H]1O	49018323	GAVQJZNJRMWGLV-FJGDRVTGSA-N	253.214	-1.540	30	1	CAEF	
C=C1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21	3781663	REGXGANNNMTWAW-ZQNVIIHSSA-N	277.284	-1.150	30	1	CAEF	in-vivo
C#C[C@]1(CO)O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O	5828061	WNQRXEJSTSWURD-VAOFZXAKSA-N	286.671	-1.166	30	1	CAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	169622861	SQRUWMQAWMLKPR-IRHRITDKSA-N	278.257	-2.732	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13327912	NYBBODHIFBLFMJ-VDNGDJRNSA-N	293.272	-3.560	30	1	CAEF	in-man
N#Cc1nc2nc([C@@H](O)[C@H](O)CO)[nH]c2nc1C#N	586891480	QPFUMJWEQXYYIW-RQJHMYQMSA-N	260.213	-1.517	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N	27328725	NJJYCPXWFZQVEP-IBCQBUCCSA-N	269.232	-1.605	30	1	CAEF	
CC#Cc1cn([C@@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27433717	HXHSZXRAJSOPBL-DCAQKATOSA-N	280.280	-1.409	30	1	CAEF	
N#Cc1ccccc1NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	195421094	RBGCGCJZQWJJNF-WRWGMCAJSA-N	294.263	-1.861	30	1	CAEF	
O=C[C@H](O)[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	2356533353	AKFASBOHJPPIRI-HESAQLHCSA-N	282.245	-4.276	30	1	CAEF	
N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21	28644297	QBPSLYUXTXAENH-CBPNBUAGSA-N	292.255	-1.908	30	1	CAEF	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(C=O)C[C@H]1O	2356707331	RXDOKMZSQPQVPD-FKSVDQQFSA-N	293.272	-3.758	30	1	CAEF	
NC1=NON/C1=C(/N)N/N=C\C1=CC(=O)C(=O)C=C1	18284747	ZDCKQFXAMPYFJN-JNAMBULJSA-N	262.229	-1.869	30	1	CAEF	
O=C1N[C@]2(O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)N1O	169305265	IHDZZZHACPJCFJ-GWXGMKHPSA-N	264.190	-3.903	30	1	CAEF	
CN1N/C(=C/C(=O)O)C(=O)c2c(O)nc(N)nc21	957698230	ZVWXSTAZLZJZNR-NSCUHMNNSA-N	251.202	-1.130	30	1	CAEF	
C=C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	28884981	PWIFWRFGPRGJAD-PKIKSRDPSA-N	270.241	-2.296	30	1	CAEF	
C#C[C@@H]1[C@@H](CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	58562490	ZMEWUTQYJCMMHP-CDLYGTGVSA-N	266.253	-1.655	30	1	CAEF	
C#CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	169335580	HQYKYNUPDVGKEA-SDNRWEOFSA-N	298.251	-2.840	30	1	CAEF	
C[C@H]1O[C@H]2C[C@@H](O)[C@@]1(O)C1=C2C(O)=C(C(N)=O)C(=N)C1=O	2356650947	XGXZRIYLDVKOFX-GLUYZGAKSA-N	294.263	-1.534	30	1	CAEF	
CS(=O)(=O)OC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	95565153	RODJTJLRGLQAPX-BJNUKLAGSA-N	288.274	-3.875	30	1	CAEF	
C=CC[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	28884968	NWNCURZHPMUJOS-DTHBNOIPSA-N	284.268	-1.906	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C=O)[C@@H](O)[C@H]1O	13604262	BEUJWCPBFAHQSP-LWIVVEGESA-N	263.257	-1.110	30	1	CAEF	
CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@H]1O	85597662	QNKGXSIDHDDDHD-QIQOKXGGSA-N	298.335	-1.046	30	1	CAEF	
N#C[C@@H]1O[C@]1(CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238759538	AGBINTPCVYIOJW-NJNULVQQSA-N	291.256	-3.544	30	1	CAEF	
CC(=O)OC[C@](C)(O)C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O	2356500646	YWMRWOLAMZENAG-KIJLLGNVSA-N	268.265	-1.267	30	1	CAEF	
C#CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	169319725	HQYKYNUPDVGKEA-TURQNECASA-N	298.251	-2.840	30	1	CAEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=O)[C@@H]1C[C@@H](O)C(=O)[C@H]12	2356726363	YSIAMKSHAMFGNB-MWIPIPBUSA-N	266.249	-1.016	30	1	CAEF	
CC(=O)N[C@@H]1NC[C@H](C(=O)O)[C@H](N=C(N)N)[C@@H]1O	299804858	MACBEMMHKQZVCL-AXMZGBSTSA-N	259.266	-3.245	30	1	CAEF	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)O	5132028	BCUVLMCXSDWQQC-SLPGGIOYSA-N	260.220	-3.552	30	1	CAEF	in-vitro
C#C[C@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26739708	AKJOWGQHXMLRNU-MVHNUAHISA-N	252.226	-1.963	30	1	CAEF	
C#CCNC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	61903250	XJTFUHQCENSRGE-ZYUZMQFOSA-N	298.320	-1.340	30	3	CAEF	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	18205257	VFRROHXSMXFLSN-UNTFVMJOSA-N	260.135	-3.262	30	1	CAEF	
C=C[C@](C)(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356397094	GKMKEUWZFLWKKU-JXVKQMKBSA-N	264.274	-2.260	30	1	CAEF	
C#CCN1C[C@@H](N2CCN(CCO)CC2)CS1(=O)=O	96020629	QURYQNNXKMDDBZ-GFCCVEGCSA-N	287.385	-1.757	30	3	CAEF	
NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)O)nc1N	34441701	RHVCJTPYUUXRIY-UHFFFAOYSA-N	287.667	-1.378	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15270357	JCEVIZQLLKDJRQ-QFHDERPTSA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
C#CCc1cn(C[C@@]2(CO)C[C@@H]2CO)c(=O)[nH]c1=O	26718048	IEPDSRFTHWOSQY-ZWNOBZJWSA-N	264.281	-1.297	30	1	CAEF	
N#C[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	27410261	JPZAGUPJWMHSFM-HIORRCEOSA-N	253.214	-2.073	30	1	CAEF	
O=CC1=[N+]2C[C@]3(CC[C+]2C=C1)O[C@H](O)[C@@H](CO)O3	70455471	ZSYINOKWBYZILV-WOPDTQHZSA-N	253.254	-1.043	30	1	CAEF	biogenic,in-vitro
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCCO	28636880	KAIBIHADRGRWCL-HBNTYKKESA-N	296.279	-2.089	30	1	CAEF	
NC(N)=NC(=O)NC[C@H]1CO[P@@](=O)(O)CO1	40380744	KPMBFVGLDNCYQR-BYPYZUCNSA-N	252.167	-1.472	30	1	CAEF	
C[C@H](O)C(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O	100385978	UAIBVSYDGZVHAM-NTSWFWBYSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
NOC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1	45365502	QYUNEFBEMIOPOB-JAJWTYFOSA-N	290.232	-3.719	30	1	CAEF	
CC(=O)OC[C@](C)(O)C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O	238761436	YWMRWOLAMZENAG-YYHQMBLXSA-N	268.265	-1.267	30	1	CAEF	
C[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)NCC#N	26816291	RFDDGXOXRICLPE-YFKPBYRVSA-N	280.206	-1.191	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13327916	NYBBODHIFBLFMJ-KEWAQLPFSA-N	293.272	-3.560	30	1	CAEF	in-man
Nc1ncnc2c1ncn2[C@H](CO)O[C@@H](C=O)CO	28770787	URUVBPQPZZDAFS-BQBZGAKWSA-N	267.245	-1.524	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1S	95862961	VLRCFULRQZKFRM-ASCDQALMSA-N	283.313	-1.043	30	1	CAEF	
N#Cc1nc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2nc1C#N	586889747	MQUDEGVRWBVVMX-RITPCOANSA-N	274.196	-1.425	30	1	CAEF	
C[C@@H](NC(=O)[C@@H](N)CCCCN=C(N)N)P(=O)(O)O	27326480	GOSBTNAVJZLIJU-BQBZGAKWSA-N	295.280	-1.603	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	28523859	SPQNEDLVEZZIDL-GGEOTKCMSA-N	283.280	-1.163	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85832255	JCEVIZQLLKDJRQ-WTHWOGDNSA-N	286.280	-2.810	30	1	CAEF	in-man
Cn1c(=O)c2c(nc3n2CCN(CC#N)C3)n(C)c1=O	1857548339	COFGPVTTZHNCPH-UHFFFAOYSA-N	274.284	-1.227	30	1	CAEF	
C[C@@H]1O[C@@H]2C[C@@H](O)[C@]1(O)C1=C2C(=O)C(C(N)=O)=C(N)C1=O	100304996	LPYSGWGVFQFKJA-AMCMMUKGSA-N	294.263	-2.584	30	1	CAEF	in-vitro
NC(N)=NCCCC(NC(=O)[C@H](N)CS)=C(O)O	100386243	KXALIVPBJUHBMO-RXMQYKEDSA-N	277.350	-1.302	30	1	CAEF	endogenous,in-vitro
C=C[C@](C)(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356397095	GKMKEUWZFLWKKU-LBWRMUMUSA-N	264.274	-2.260	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](C=O)[C@@H]1C=O	29482568	VHBOIJLBNZIZQB-GLTNYXDESA-N	291.267	-1.072	30	1	CAEF	
C[C@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)C1=C2C(=O)C(C(N)=O)=C(N)C1=O	100304999	LPYSGWGVFQFKJA-BEWJSZONSA-N	294.263	-2.584	30	1	CAEF	in-vitro
CC(C)(CC#N)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489029	GDSYPXWUHMRTHT-GRDBIXFFSA-N	261.274	-1.505	30	1	CAEF	endogenous,world
OC[C@@]12O/C(=N/c3ccccc3)N[C@H]1[C@@H](O)[C@@H](O)[C@@H]2O	26577422	PSFQMRKUJZUIRS-VGDATSSVSA-N	280.280	-1.510	30	1	CAEF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](C#N)[C@H]2O)c(=O)[nH]c1=O	3595133	DWXOIPDJUIXUPY-FDDDBJFASA-N	267.241	-1.765	30	1	CAEF	
C=C[C@@](C)(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356397096	GKMKEUWZFLWKKU-QFLRJNDWSA-N	264.274	-2.260	30	1	CAEF	
OC[C@H]1N/C(=N\C2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O	299821675	LIPYOJRMSNSLPB-VPOLOUISSA-N	258.318	-1.236	30	1	CAEF	
O=C1CC[C@H](N2C(=O)C3=C[C@@H]4O[C@@H]4C=C3C2=O)C(=O)N1	95617643	MNALUCRLHVMELD-XHNCKOQMSA-N	274.232	-1.206	30	1	CAEF	endogenous,world
C#CC#C[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356285412	JCEVIZQLLKDJRQ-HTXLXMOSSA-N	286.280	-2.810	30	1	CAEF	
OC[C@]12O/C(=N/c3ccccc3)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O	26577421	PSFQMRKUJZUIRS-YHMTXAQFSA-N	280.280	-1.510	30	1	CAEF	
C#C[C@@H](O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49017916	HDHDZFOKOBYFND-YZDUARHISA-N	291.267	-1.978	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccco2)[C@@H](O)[C@@H](O)[C@@H]1O	28525499	IVPMSGVNQFUZSA-BEPRJYMASA-N	273.241	-1.570	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccncc2)[C@@H](O)[C@@H](O)[C@H]1O	40822400	WHJMDXSSGLASRF-LEPYBGJUSA-N	284.268	-1.768	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	72106221	ANCWCJFYCNNXDR-QYVSTXNMSA-N	290.279	-1.394	30	1	CAEF	in-vitro
N#CC1(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC=CC1	2356676758	XKONTUHRXXHKBX-XXFSISAASA-N	271.269	-1.585	30	1	CAEF	
C=N[C@H]1[C@@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	27419979	GOFYMVBCCAUHQL-IZJRFANQSA-N	255.230	-2.144	30	1	CAEF	
CC#C[C@H](O)[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	2356606832	GTTINBWNPGSJBA-BKPPORCPSA-N	272.257	-1.868	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](N2C=C[C@@H](N)NC2=O)[C@@H](O)[C@@H]1O	49015421	AHPUQKGGHKGABH-HTFKAIDBSA-N	269.257	-2.748	30	1	CAEF	
CO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71754247	IUSZCCXEFRSYFB-VUWZPXTRSA-N	269.339	-2.931	30	1	CAEF	
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO	231935912	KVRQQFBSAHPTAB-AXRLLLBRSA-N	294.256	-3.761	30	1	CAEF	
C=C(C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	2356515219	FMHJNIRDGYFPEC-IYZUGMNGSA-N	294.256	-3.761	30	1	CAEF	
O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	5830355	OHQFMJPEBPCIEQ-JJYYJPOSSA-N	261.123	-3.316	30	1	CAEF	in-vivo
Cc1cn([C@H]2C/C(=N\O)[C@H](CO)O2)c(=O)[nH]c1=O	5841203	ARUMXTDYCBOTPE-ILXQOLDISA-N	255.230	-1.045	30	1	CAEF	
CC#CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27724861	LIKIUSIZHMIRDF-HBNTYKKESA-N	280.280	-1.257	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=O)C[C@H]1O	27520137	NFKCHWDAWIBZKR-SOCHQFKDSA-N	269.232	-1.391	30	1	CAEF	
CC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@@H](C)O1	85843861	ZCBCXLRKTUDKOP-SQRPFLRNSA-N	290.268	-1.978	30	1	CAEF	in-man
C=CCO[C@@H]1CCN2C(=O)[C@@H]3CNCCN3C(=O)[C@H]12	2356304420	HONTWAHVVXDASE-AXFHLTTASA-N	265.313	-1.028	30	1	CAEF	
NC(N)=NCCC[C@H]1NC(=O)[C@H]2CCCN2C1=O	13413642	ZRJHYOXNWCMGMW-HTQZYQBOSA-N	253.306	-1.471	30	1	CAEF	in-vivo
O=C(N[C@@H](CO)C(=O)NO)[C@@H]1Cc2ccccc2CN1	72114443	NIMYBAVTVOQYAS-QWRGUYRKSA-N	279.296	-1.317	30	1	CAEF	
CCC[C@@H]1OC(=O)C2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@@H]1[C@H]2O	2356523601	XWZMFFQRQZVHBH-AMGZQZRTSA-N	256.254	-1.128	30	1	CAEF	
CN(C)/C=N/c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	137081612	KYNXDNIHRFFMJO-XSZSLSAZSA-N	298.299	-1.924	30	1	CAEF	
C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	13652456	SGODVCJEFNCZPV-CZULRBLNSA-N	283.284	-1.353	30	1	CAEF	
C=C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	66251871	XQHUMUSVFJMXKF-YUTYNTIBSA-N	293.283	-1.424	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1S	95862959	VLRCFULRQZKFRM-DEGSGYPDSA-N	283.313	-1.043	30	1	CAEF	
CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)CO1	238751327	IBWIDYNKCGIMFM-DZEUPHNYSA-N	276.241	-2.366	30	1	CAEF	
N#CC1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC=CC1	2356676757	XKONTUHRXXHKBX-NZHYYXIDSA-N	271.269	-1.585	30	1	CAEF	
O=C1N[C@@]2(O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)N1O	169305264	IHDZZZHACPJCFJ-HLCDBWFASA-N	264.190	-3.903	30	1	CAEF	
C=CC[C@@]1(OC(C)=O)[C@H]2OC(=O)[C@@]1(O)OC[C@H]2O	102952884	AAVGWAACBKBXKH-JZSSXWJLSA-N	258.226	-1.131	30	1	CAEF	
N#Cc1nc2nc([C@H](O)[C@H](O)CO)[nH]c2nc1C#N	586891479	QPFUMJWEQXYYIW-RNFRBKRXSA-N	260.213	-1.517	30	1	CAEF	
N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CS)C(=O)O	50027860	MAJYPBAJPNUFPV-RNFRBKRXSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
C=C[C@@](C)(O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356397097	GKMKEUWZFLWKKU-UATFONFRSA-N	264.274	-2.260	30	1	CAEF	
N=C(N)/N=C(\N)NCC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	299804710	VGLPSWZOFZEZLO-BDVNFPICSA-N	261.282	-3.344	30	1	CAEF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1ccc(=O)[nH]c1=O	149188096	GBKIDBUHRCYYAN-SSQAQTMGSA-N	283.240	-2.784	30	1	CAEF	
C#Cc1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	27878977	PIJIKFZUICMOIF-HRDYMLBCSA-N	268.294	-1.125	30	1	CAEF	
CC[C@](C#N)(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	141861648	PQTBFFDFWLSIFO-UUFBCVLASA-N	277.273	-2.532	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15060510	NYBBODHIFBLFMJ-QKAQJGQXSA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
CS(=O)(=O)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40810629	QQELGSQNRQUROT-FMGWEMOISA-N	272.275	-3.195	30	1	CAEF	
C[C@H](C#N)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356668284	LHNFRFAOVVPESM-LZUHQUESSA-N	261.274	-1.649	30	1	CAEF	
CC(C)(CC#N)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257423716	GDSYPXWUHMRTHT-GENCIFFESA-N	261.274	-1.505	30	1	CAEF	endogenous,world
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1N	5112447	NCZFDEBKMUJQQO-BDNRQGISSA-N	267.241	-2.582	30	1	CAEF	
C=CC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	34619022	PWQSWGAOGJANRE-DEKFOEGESA-N	268.269	-1.021	30	1	CAEF	
C=CC[C@@]1(OC(C)=O)[C@H]2OC(=O)[C@@]1(O)OC[C@@H]2O	195491263	AAVGWAACBKBXKH-OINDSLJFSA-N	258.226	-1.131	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	238732599	JRCWYCAEAZEYNW-BJNKXCLLSA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
CC1(C)O[C@]2(O)C(=CC(=O)[C@]3(C)O[C@@H]32)[C@H](O)[C@@H]1O	2356379784	HXCWQQKTPFIZQP-DWFQIMNCSA-N	256.254	-1.128	30	1	CAEF	
N#Cc1cnn2ccn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c12	13142972	JCZLDSSPTGHSFZ-REIXXSIJSA-N	264.241	-1.381	30	1	CAEF	
C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O	27977655	OFNUFFYMOSNFTB-BBBLOLIVSA-N	250.254	-1.178	30	1	CAEF	
N[C@@H](CCC(=O)O)C(=O)N1OC(=O)CNC(=O)[C@@H]1CO	58592782	NYUCEBMLTFTBOY-WDSKDSINSA-N	289.244	-3.044	30	1	CAEF	
N=C(N=C(NO)c1nonc1N)N1CCCNC1=N	653788060	XZALCVQZUCMEJE-UHFFFAOYSA-N	267.253	-1.458	30	1	CAEF	
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2C#N)c(=O)[nH]c1=O	27420210	TZTGHSZIMVRHJQ-OKJYPTKPSA-N	267.241	-1.765	30	1	CAEF	
OC[C@H]1N/C(=N\Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@H]1O	299820867	IEMXTXDXUYPRHU-NOOOWODRSA-N	284.287	-1.229	30	1	CAEF	
C#CC[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26734084	APVASZJDXKPNNI-DLYFRVTGSA-N	281.268	-2.170	30	1	CAEF	
Nc1nc2c(ncn2C[C@@]2(CO)O[C@H]2CO)c(=O)[nH]1	28264310	IHHXBCLBXOVHEN-RRAGMBSWSA-N	267.245	-2.176	30	1	CAEF	
C#C[C@]1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F	40423959	BWWJGFLWIKPAIG-SJQPAMGKSA-N	289.234	-1.190	30	1	CAEF	
C#CC#C[C@@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356285413	JCEVIZQLLKDJRQ-QKFSQAGISA-N	286.280	-2.810	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)[C@@H]1O	85849766	QNKGXSIDHDDDHD-SOCDAOJNSA-N	298.335	-1.046	30	1	CAEF	in-man
CS(=O)(=O)OC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	261159850	QQELGSQNRQUROT-DWOUCZDBSA-N	272.275	-3.195	30	1	CAEF	
C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356342252	NMXWTQFCMCVSFH-JTBFQXKRSA-N	279.314	-1.117	30	1	CAEF	
CN=C1C[C@@](O)(CO)CC(N[C@H](CO)C(=O)O)=C1OC	2356479841	GJELQVOFONTDCI-SKDRFNHKSA-N	288.300	-1.533	30	1	CAEF	
N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	27196794	LVNMAAGSAUGNIC-BQBZGAKWSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
C#CCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	34472955	LZHTUGCZNRVCGE-HBNTYKKESA-N	280.280	-1.408	30	1	CAEF	in-vivo
C[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1C#N	238779891	WIKISPGCKIJOQU-NJNULVQQSA-N	275.257	-2.516	30	1	CAEF	
NC(N)=N[C@@H]1C=C(C(=O)O)O[C@H]([C@@H](O)[C@@H](O)CO)[C@H]1N	29561586	WRSQKOMSGSJKGQ-CAAINVETSA-N	290.276	-3.963	30	1	CAEF	
N#C[C@@H]1O[C@@]1(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716042	AGBINTPCVYIOJW-ZMRXPFDLSA-N	291.256	-3.544	30	1	CAEF	
N#Cc1ccccc1NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	195421089	RBGCGCJZQWJJNF-NNYUYHANSA-N	294.263	-1.861	30	1	CAEF	
CC1(C)O[C@]2(O)C(=CC(=O)[C@]3(C)O[C@@H]32)[C@@H](O)[C@H]1O	2356379786	HXCWQQKTPFIZQP-ZROIDTBISA-N	256.254	-1.128	30	1	CAEF	
C#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	27878985	PIJIKFZUICMOIF-IWSPIJDZSA-N	268.294	-1.125	30	1	CAEF	
CS(=O)(=O)OC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	261159855	QQELGSQNRQUROT-IMFYSGRJSA-N	272.275	-3.195	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](C=O)CO	28770785	URUVBPQPZZDAFS-NKWVEPMBSA-N	267.245	-1.524	30	1	CAEF	
CC(=O)N[C@@H]1NC[C@H](C(=O)O)[C@@H](N=C(N)N)[C@@H]1O	26578295	MACBEMMHKQZVCL-VZFHVOOUSA-N	259.266	-3.245	30	1	CAEF	
CNS(=O)(=O)NCc1nc2nc(C#N)c(C#N)nc2[nH]1	586942621	GNFFLLAWCAGGJU-UHFFFAOYSA-N	292.284	-1.350	30	1	CAEF	
CCCC/N=C1/SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12	103529042	FDVLRIHIZWQYRM-XDOBVOAZSA-N	276.358	-1.025	30	1	CAEF	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@H](O)[C@H]1O	2356312147	CWNMDMYGRVHXDR-GAWUUDPSSA-N	265.229	-1.773	30	1	CAEF	
C=C(CCO)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	14824526	NABVFHUVYXEKSQ-LSQHKTNHSA-N	278.257	-2.732	30	1	CAEF	
CC[C@](C#N)(CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356652122	PQTBFFDFWLSIFO-JXVKQMKBSA-N	277.273	-2.532	30	1	CAEF	
C=C1[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21	169312720	REGXGANNNMTWAW-QQRDMOCMSA-N	277.284	-1.150	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	256101446	HBCFZAXOSTUEHA-ZXZMWMBJSA-N	271.269	-1.585	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	27519544	LLKVXAAJAGWZGF-KBVBSXBZSA-N	266.253	-1.511	30	1	CAEF	
C[C@@H]1O[C@@H]2C3=C(C(=O)C(N)=C(C(N)=O)C3=O)[C@@]1(O)C[C@@H]2O	100306329	GSJMLLODAGRVEL-JVGUXXFDSA-N	294.263	-2.584	30	1	CAEF	in-vitro
OC[C@@H]1O[C@@H](O/N=C/c2cccnc2)[C@H](O)[C@@H](O)[C@H]1O	40810598	JXSIHCPDKJXESO-MUJPVWAPSA-N	284.268	-1.768	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	5828067	YSDMTGIMELKARD-JVUFJMBOSA-N	252.226	-1.819	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	28523748	ZBAKMJQOUSYXJI-CCVNSYJLSA-N	299.279	-1.457	30	1	CAEF	
N[C@H](CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O	15121686	PIJUAYKLMIQQRF-SSDOTTSWSA-N	252.226	-1.113	30	1	CAEF	endogenous,in-man
Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCS	14947488	PVJPCHXFBKNZDX-VMPITWQZSA-N	282.372	-1.124	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](/C=N/O)[C@H](O)[C@@H]1O	38314665	PQUIYLVBEAXSHI-GVCXHVLFSA-N	280.244	-1.512	30	1	CAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC(CC(=O)O)=C(O)O	100385891	JWTGYKYTDROIJP-RXMQYKEDSA-N	289.292	-1.757	30	1	CAEF	endogenous,in-vitro
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	299809764	VGOBMZODASRRHH-HNEXDWKRSA-N	283.371	-1.175	30	1	CAEF	
O=C(NO)[C@H](OCCO)n1cc(F)c(=O)[nH]c1=O	29551717	MOQZDGPETQMHDN-ZETCQYMHSA-N	263.181	-2.311	30	1	CAEF	
C/N=C1\C[C@](O)(CO)CC(N[C@@H](CO)C(=O)O)=C1OC	166368828	GJELQVOFONTDCI-KVIUFXJFSA-N	288.300	-1.533	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)C1	238759636	JRCWYCAEAZEYNW-VVMWJWGKSA-N	287.268	-2.614	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1O	27520279	MPCMLKLBMSFTTJ-NQYJQULFSA-N	291.267	-1.654	30	1	CAEF	
N=C(N)NCCC[C@H](NC(=O)[C@H](N)CS)C(=O)O	33976619	RGTVXXNMOGHRAY-RITPCOANSA-N	277.350	-1.924	30	1	CAEF	endogenous,in-man
O=S(=O)(O)O[C@@H](CO)[C@H](O)C[S+]1CCCC1	40639912	QXNXNKHSLNFQHT-SFYZADRCSA-O	273.352	-1.060	30	1	CAEF	
N#Cc1cnc2sc(S(N)(=O)=O)nn2c1=O	96907276	LEVPGDJSNLSRHT-UHFFFAOYSA-N	257.256	-1.330	30	1	CAEF	
CN=C(NC)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	1618995	WUOMJIPZIDRAEN-DAGMQNCNSA-N	271.277	-2.515	30	1	CAEF	
NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CS	96917155	JIHASAKKAIHWHH-NKWVEPMBSA-N	257.319	-1.821	30	1	CAEF	
N#CC[C@@](O)(CO)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257498598	NYBBODHIFBLFMJ-ALMWHKAHSA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
C=C1[C@@H](CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H]1O	26381165	KFCJEOAAPFXAIW-AZTOOPQRSA-N	264.241	-1.074	30	1	CAEF	
N#C[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@H]1CO	29415593	VOLULCZCNIOZLQ-CRYJXSNHSA-N	252.230	-1.784	30	1	CAEF	
N=C(N)N/C(N)=N/CC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	26185568	VGLPSWZOFZEZLO-XZBKPIIZSA-N	261.282	-3.344	30	1	CAEF	
C=C(C)[C@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356759135	KVHIMSJVFJPBKJ-GSVPJAPCSA-N	259.258	-1.729	30	1	CAEF	
N#Cc1cnn2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c12	13142971	JCZLDSSPTGHSFZ-SDNRWEOFSA-N	264.241	-1.381	30	3	CAEF	
CN(C)CCNC(=NCC(=O)O)NCCN(C)C	28246188	IZDFXAHMHQFMQR-UHFFFAOYSA-N	259.354	-1.271	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356462335	NYBBODHIFBLFMJ-JXVKQMKBSA-N	293.272	-3.560	30	1	CAEF	
OC[C@H](O)[C@H](O)C[S@@+]1C[C@H](O)[C@@H](O)[C@@H]1CO	28875123	UOUAEIUEKYLOBU-GEOVGMEOSA-N	255.312	-3.585	30	1	CAEF	
CC(C)(CC#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238738416	GDSYPXWUHMRTHT-SPFKKGSWSA-N	261.274	-1.505	30	1	CAEF	
C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26732756	JFIWEPHGRUDAJN-YNCDLQQUSA-N	267.241	-2.560	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccccc2O)[C@@H](O)[C@@H](O)[C@@H]1O	28523746	ZBAKMJQOUSYXJI-JKDFJRTMSA-N	299.279	-1.457	30	1	CAEF	
N#C/N=C(/N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	49018496	NZSOIABJIYNPAH-MWKIOEHESA-N	268.233	-2.924	30	1	CAEF	
CC[C@](C)(C#N)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59207134	WEWBWVMTOYUPHH-RRDOJEEWSA-N	261.274	-1.505	30	1	CAEF	in-vitro
CS(=O)(=O)OC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	261159853	QQELGSQNRQUROT-HNEXDWKRSA-N	272.275	-3.195	30	1	CAEF	
C#Cc1cn(C[C@@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O	26721185	DTSHCWVQXCXVIX-JOYOIKCWSA-N	250.254	-1.491	30	1	CAEF	
Cc1c(CNC[C@H](O)CO)c(O)[nH]c(=O)c1C#N	103293019	QEJXWZUSQAHDPG-ZETCQYMHSA-N	253.258	-1.297	30	1	CAEF	
O=C[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	2356313001	PURMPUDWXOWORS-QMKXCQHVSA-N	274.203	-3.459	30	1	CAEF	
N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)O	50027850	MAJYPBAJPNUFPV-RQJHMYQMSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
N[C@@H]1NC(=O)[C@@H]2NC(=O)C(=CC(=O)C(=O)O)N[C@@H]2N1	2356865721	WDBAJJIOXHBVFT-OJFKHTATSA-N	269.217	-4.100	30	1	CAEF	
CC(=O)N[C@H]1NC[C@@H](C(=O)O)[C@@H](N=C(N)N)[C@@H]1O	26578294	MACBEMMHKQZVCL-MVIOUDGNSA-N	259.266	-3.245	30	1	CAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	6361589	SQRUWMQAWMLKPR-VPWVSVFPSA-N	278.257	-2.732	30	1	CAEF	
O=C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	2356313000	PURMPUDWXOWORS-NEEWWZBLSA-N	274.203	-3.459	30	1	CAEF	
C[C@@H]1O[C@H](O[C@]2(C#N)C=C[C@H](O)C2)[C@H](O)[C@@H](O)[C@@H]1O	2356393683	PWYAVFLAHRSVQH-AQXBQRJASA-N	271.269	-1.586	30	1	CAEF	
N#Cc1cnn2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12	73221429	JCZLDSSPTGHSFZ-TURQNECASA-N	264.241	-1.381	30	3	CAEF	
Nc1ncnc2c1nnn2[C@@H](C=O)C[C@@H](C=O)CO	27547030	LQYCFVSGYHXFFN-NKWVEPMBSA-N	264.245	-1.259	30	1	CAEF	
C#C/C=C\[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	33504730	MBJCKHOYYIFRLY-ORSNSQDRSA-N	264.237	-1.655	30	1	CAEF	
N#C[C@@]1(CO)O[C@H]1CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1531071	MGWCXJDKHMCXRL-OOJKNYCESA-N	291.256	-3.544	30	1	CAEF	
CC#Cc1cn([C@@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27433727	HXHSZXRAJSOPBL-GARJFASQSA-N	280.280	-1.409	30	1	CAEF	
C#Cc1cn([C@H]2C[C@H](O)[C@H](CO)C2)c(=O)[nH]c1=O	27977647	OFNUFFYMOSNFTB-AEJSXWLSSA-N	250.254	-1.178	30	1	CAEF	
NC(=O)CC(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O	100385884	VJRBPYIZDYWMBH-RXMQYKEDSA-N	288.308	-2.356	30	1	CAEF	endogenous,in-vitro
N#Cc1cn(C[C@@H](O)CCO)c2nc(N)[nH]c(=O)c12	5973829	PTCOREUWJYMEKE-ZETCQYMHSA-N	263.257	-1.078	30	1	CAEF	
COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)NO)cc1	43104416	PCRITYAGTCCZEK-SECBINFHSA-N	290.297	-1.160	30	1	CAEF	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	220834716	VFRROHXSMXFLSN-DPYQTVNSSA-N	260.135	-3.262	30	1	CAEF	
C=C(CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O	2356503722	QJALTHDWQWOLLT-BIIVNPBRSA-N	278.257	-2.166	30	1	CAEF	
CC[C@@](C)(C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356391626	WEWBWVMTOYUPHH-LBWRMUMUSA-N	261.274	-1.505	30	1	CAEF	
NC(=O)[C@H](N)NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-]	13531438	OWOUSMCEPYMWHU-CRCLSJGQSA-N	290.284	-3.924	30	1	CAEF	
COC1=C(N2C(=O)CC[C@@H]2CO)C[C@](O)(CO)CC1=O	14611668	CHURWLURLHVBNA-AMIZOPFISA-N	285.296	-1.086	30	1	CAEF	
CC(=O)O[C@@H]1C=C[C@H](NS(=O)(=O)ON)OC1	473087473	KGAWISYQCSARQK-RNFRBKRXSA-N	252.248	-1.445	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	2356599622	HBCFZAXOSTUEHA-OWSRUXPGSA-N	271.269	-1.585	30	1	CAEF	
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356546423	KVRQQFBSAHPTAB-IYZUGMNGSA-N	294.256	-3.761	30	1	CAEF	
O=C1C(O)=C(O)O[C@@H]1[C@H](O)COP(=O)(O)O	100029380	HKRWVKRYLJWERJ-DUZGATOHSA-N	256.103	-1.290	30	1	CAEF	in-vitro,metabolite
C#C[C@]1(CO)O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1O	27520139	WTXZTUMDRHBSQE-KBVBSXBZSA-N	265.269	-1.222	30	1	CAEF	
CO[C@@H]1O[C@@H](C/N=C(/N)N=C(N)N)[C@@H](O)[C@H](O)[C@H]1O	40810488	QYXTWMHSMGXCKK-PJEQPVAWSA-N	277.281	-3.972	30	1	CAEF	
CC1=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	14447935	ZCBCXLRKTUDKOP-NCFYJZJVSA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
CC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	100822009	ZCBCXLRKTUDKOP-PJHKYDPSSA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
O=C[C@H](O)[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO	2356533354	AKFASBOHJPPIRI-LHJQAMSFSA-N	282.245	-4.276	30	1	CAEF	
N#CCC[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C[C@@H]1O	95595192	SCMRGTHSSJNTTD-IVZWLZJFSA-N	281.268	-1.019	30	1	CAEF	
C=C(CCO)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	169636784	NABVFHUVYXEKSQ-OKZKDYFGSA-N	278.257	-2.732	30	1	CAEF	
C=C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26734238	IETYOJKKSVYFGS-DYUFWOLASA-N	270.241	-2.296	30	1	CAEF	
Cc1cn([C@H]2C/C(=[N+](/[O-])O)[C@@H](CO)O2)c(=O)[nH]c1=O	27555206	DIPWEFBPZXLBNI-HTQZYQBOSA-N	271.229	-1.535	30	1	CAEF	
OC[C@H](O)[C@H](O)C[S@+]1C[C@H](O)[C@@H](O)[C@@H]1CO	28875127	UOUAEIUEKYLOBU-PARSWGHYSA-N	255.312	-3.585	30	1	CAEF	
C=CCO[C@@H]1CCN2C(=O)[C@@H]3CNCCN3C(=O)[C@@H]12	2356304422	HONTWAHVVXDASE-HBNTYKKESA-N	265.313	-1.028	30	1	CAEF	
C[C@@H]1O[C@H]2C[C@@H](O)[C@@]1(O)C1=C2C(=O)C(N)=C(C(N)=O)C1=O	2356497978	FNQWWARLQJTUHZ-GMUWBLGYSA-N	294.263	-2.584	30	1	CAEF	
CCC#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27730215	IAMJJLAOTNHOFK-SVDPJWKOSA-N	296.279	-2.090	30	1	CAEF	
O=C1NC(=O)C(=Nn2c(=O)[nH]c(=O)[nH]c2=O)C(=O)N1	40576848	VYIAHNBXLZRCMS-UHFFFAOYSA-N	268.145	-4.205	30	1	CAEF	
CO[C@H]1O[C@H](C/N=C(/N)NC(=N)N)[C@@H](O)[C@@H](O)[C@H]1O	26250831	QYXTWMHSMGXCKK-GKHCUFPYSA-N	277.281	-3.762	30	1	CAEF	
N#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	26731548	YNYMOGMVNKFIIC-IBCQBUCCSA-N	268.229	-2.669	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85832259	JCEVIZQLLKDJRQ-LSUSWQKBSA-N	286.280	-2.810	30	1	CAEF	in-man
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@H]1O	2356294849	FBXGOPXVEYMCKC-APLZJWDSSA-N	295.299	-1.211	30	1	CAEF	
C[C@H](CC#N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356753803	HMHWOCAKHBBOPZ-UUFBCVLASA-N	261.274	-1.647	30	1	CAEF	
N#Cc1cn(C[C@H](O)CCO)c2nc(N)[nH]c(=O)c12	26273851	PTCOREUWJYMEKE-SSDOTTSWSA-N	263.257	-1.078	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	256105088	JRCWYCAEAZEYNW-KJFYADLISA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
CC[C@H](C#N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356609392	YBXDDSPUDXLZCA-QHAQEBJBSA-N	261.274	-1.647	30	1	CAEF	
C[C@H](CC#N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356753801	HMHWOCAKHBBOPZ-QHAQEBJBSA-N	261.274	-1.647	30	1	CAEF	
C[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](O)[C@@H]1O	653847679	XXEPHYJPJMAKII-TZQXKBMNSA-N	276.256	-1.081	30	1	CAEF	
N#C[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	3595135	LQCFXQFCWDHFAZ-SQEXRHODSA-N	253.214	-2.073	30	1	CAEF	
N#Cc1cn([C@H](CO)OC(CO)CO)c2ncnc(N)c12	27408359	QTFXDDFSKIFWAA-VIFPVBQESA-N	293.283	-1.254	30	1	CAEF	
N#CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356631851	QOJMEKKFSSPMRF-BJJPWKGXSA-N	295.291	-1.069	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O	3993852	MSPJPGIGNWYLAC-JVUFJMBOSA-N	251.242	-1.530	30	1	CAEF	
NCCN(O)C[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	14977537	HUOGRSGQHCPAGO-ZETCQYMHSA-N	263.302	-2.160	30	1	CAEF	in-vitro
N#[N+]C=c1[nH]c2c(c1C[C@H](N)C(=O)O)C(=[N+]([O-])O)C=CC=2	587647928	TYBCEHHDVKYEET-ZETCQYMHSA-O	290.259	-1.401	30	1	CAEF	
N[C@@H]1NC(=O)[C@H]2NC(=O)C(=CC(=O)C(=O)O)N[C@@H]2N1	2356865825	WDBAJJIOXHBVFT-ZDEZVYLVSA-N	269.217	-4.100	30	1	CAEF	
N#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O	6524766	WOFZQOCKSAPKFH-SKWCMTHISA-N	252.230	-1.640	30	1	CAEF	
N#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	27880927	OTKYBZXCZFHHJO-BWZBUEFSSA-N	269.282	-1.234	30	1	CAEF	
C=C1[C@@H](CO)O[C@H]([C@H]2C=CC(=O)NC2=O)[C@@H](O)[C@H]1O	101539992	GCCIXGYVWKJSHS-TYNFZLKGSA-N	269.253	-2.147	30	1	CAEF	
CO[C@H]1O[C@H](CS(=O)(=O)CCC#N)[C@@H](O)[C@H](O)[C@H]1O	1857632412	RAHWFFKAUBMTES-SPFKKGSWSA-N	295.313	-2.231	30	1	CAEF	
C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2O[C@H]2[C@@H]1O	2356784133	NJGZQIHHRJQQCW-LVNUBRGHSA-N	292.284	-2.906	30	1	CAEF	
CC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	257752783	ZCBCXLRKTUDKOP-JUDDGYQHSA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
N#C[C@H](N)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	199715791	AFWGYIPZTLNDJQ-IHMGDUAMSA-N	268.229	-2.993	30	3	CAEF	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COC(=O)c1ccccc1	238769860	VKUVHQLMDOUYND-QCNOEVLYSA-N	284.264	-1.514	30	1	CAEF	
C[C@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)C1=C2C(=O)C(N)=C(C(N)=O)C1=O	238762037	FNQWWARLQJTUHZ-BEWJSZONSA-N	294.263	-2.584	30	1	CAEF	
CO[C@@H]1O[C@H](C/N=C(/N)N=C(N)N)[C@@H](O)[C@H](O)[C@H]1O	253991776	QYXTWMHSMGXCKK-XUUWZHRGSA-N	277.281	-3.972	30	1	CAEF	
C[C@H](N)C(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O	73222440	IEUZIIJSPWHYNH-WHFBIAKZSA-N	258.234	-2.917	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@H](O)[C@@H]1O	257523670	QNKGXSIDHDDDHD-AOACNEEVSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
O=C1C(OS(=O)(=O)O)=C(O)O[C@@H]1[C@@H](O)CO	5178938	SKKZOYBAANIUOV-ZAFYKAAXSA-N	256.188	-2.146	30	1	CAEF	
CC(C)(CC#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356570365	GDSYPXWUHMRTHT-MQIGXGKASA-N	261.274	-1.505	30	1	CAEF	
Nc1ncnc2c1nnn2[C@H](C=O)C[C@H](C=O)CO	27547019	LQYCFVSGYHXFFN-RQJHMYQMSA-N	264.245	-1.259	30	1	CAEF	
CC1=C(C(=O)O)N2C(=O)/C(=N/O)[C@H]2S(=O)(=O)C1	40954401	SVQYGKLEWOMSAH-CPLNQPMESA-N	260.227	-1.228	30	1	CAEF	
O=C1C[CH-]c2cccc(C(=O)NCC(=O)NO)[n+]2C1	55881387	UUBHICMMWXWXCP-UHFFFAOYSA-N	263.253	-1.266	30	1	CAEF	
CC(C)(O)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356650605	LBMQUNIFJVEIBB-NESWFBESSA-N	277.273	-2.534	30	1	CAEF	
NCC[C@H](O)C[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	14977563	MRKNVCRAAKPKPN-YUMQZZPRSA-N	262.314	-1.710	30	1	CAEF	
C#CCO[C@@H]1CCN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H]2C1	2356831055	JLVNLDUMJMGHMI-USZNOCQGSA-N	278.308	-1.029	30	1	CAEF	
CS(=O)(=O)OC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	29235947	QQELGSQNRQUROT-SLBCVNJHSA-N	272.275	-3.195	30	1	CAEF	
CS(=O)(=O)On1c(=O)[nH]c2nccnc2c1=O	40640490	QSQGHDYIKRRAJN-UHFFFAOYSA-N	258.215	-2.132	30	1	CAEF	
CCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27730209	IAMJJLAOTNHOFK-MWGHHZFTSA-N	296.279	-2.090	30	1	CAEF	
C=C1[C@@H](CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1O	26383814	LNDROJZTHYYPDA-VISXPRAWSA-N	279.256	-1.491	30	1	CAEF	
C=C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	48998391	OZOLSDBTMCVGJI-WHNOBIIHSA-N	293.283	-1.424	30	1	CAEF	
C=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356614287	OREXBHOVZRVWRA-QHAQEBJBSA-N	280.273	-3.288	30	1	CAEF	
CC(C)[C@H](CC(=O)NO)C(=O)N[C@@H](CC(N)=O)C(=O)O	13741618	ZBBNDIIQSGINFD-BQBZGAKWSA-N	289.288	-1.401	30	1	CAEF	
CC(C)[C@@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)O	26183422	IOUYKIZTAQGCMY-IYSWYEEDSA-N	275.261	-1.791	30	1	CAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC(CS)=C(O)O	100385898	AJTVGXXQZLNYQF-RXMQYKEDSA-N	277.350	-1.302	30	1	CAEF	endogenous,in-vitro
C#CCn1c(=O)c(CO)cn([C@H]2CC[C@@H](CO)O2)c1=O	1772607561	VATQCKPXPLSXEP-WDEREUQCSA-N	280.280	-1.195	30	1	CAEF	
O=C[C@H](O)[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	2356533351	AKFASBOHJPPIRI-AWYAEMQPSA-N	282.245	-4.276	30	1	CAEF	
C=C(C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	2356515218	FMHJNIRDGYFPEC-DTJAAUDXSA-N	294.256	-3.761	30	1	CAEF	
N#Cc1cnn2ccn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c12	263591646	JCZLDSSPTGHSFZ-PKIKSRDPSA-N	264.241	-1.381	30	3	CAEF	
N#C[C@@H]1[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O	40662154	VOLULCZCNIOZLQ-BUVSBJAHSA-N	252.230	-1.784	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)nc1N	95589931	YMKXRPAPIVRDHT-ZBGLXGBJSA-N	297.267	-3.221	30	1	CAEF	
CS(=O)(=O)C/C(N)=N/CCC[C@H](N)C(=O)O	231429006	ABSOUQYCCCLTCI-LURJTMIESA-N	251.308	-1.420	30	1	CAEF	in-vitro
C=C(C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O)[C@H](O)CO	2356658259	MDHZAFUATLVBMS-SPFKKGSWSA-N	294.256	-3.919	30	1	CAEF	
CC1=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	2356714024	ZCBCXLRKTUDKOP-PXNUZOMGSA-N	290.268	-1.978	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	238755778	JRCWYCAEAZEYNW-GAVGWKSCSA-N	287.268	-2.614	30	1	CAEF	
CCC[C@@H]1OC(=O)C2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@H]1[C@H]2O	2356523603	XWZMFFQRQZVHBH-DYDQWARMSA-N	256.254	-1.128	30	1	CAEF	
Cc1c(CNC(CO)CO)c(O)[nH]c(=O)c1C#N	103293016	GDESQZDNNPOGEO-UHFFFAOYSA-N	253.258	-1.297	30	1	CAEF	
C#CCO[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1	2356831057	JLVNLDUMJMGHMI-WISYIIOYSA-N	278.308	-1.029	30	1	CAEF	
C[C@@H](O)C(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O	100385980	UAIBVSYDGZVHAM-RITPCOANSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
OC[C@@H]1O[C@H](O)[C@H](N(CCS)CCS)[C@H](O)[C@H]1O	2356462350	NZLCOSKQDKWCNA-SVSWQMSJSA-N	299.414	-2.052	30	1	CAEF	
CC#C[C@H](O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2356606831	GTTINBWNPGSJBA-ACLDMZEESA-N	272.257	-1.868	30	1	CAEF	
C#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	26166414	IAFQRITVAIMERY-JJNLEZRASA-N	291.267	-1.999	30	1	CAEF	
CS(=O)(=O)OC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40810630	QQELGSQNRQUROT-YOWKYNACSA-N	272.275	-3.195	30	1	CAEF	
N#Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c12	49125827	DMLAZCFNKJSYMZ-IOSLPCCCSA-N	293.239	-1.985	30	1	CAEF	
C=CC[C@]1(OC(C)=O)[C@H]2OC(=O)[C@@]1(O)OC[C@@H]2O	195491259	AAVGWAACBKBXKH-MPKXCIJOSA-N	258.226	-1.131	30	1	CAEF	
NC(/N=C/O)=N\C(=O)NC[C@@H](CO)OCP(=O)(O)O	35259970	CPFLCVNPSGPNHC-YFKPBYRVSA-N	298.192	-1.890	30	1	CAEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@@H]1O	2356294851	FBXGOPXVEYMCKC-NZFPMDFQSA-N	295.299	-1.211	30	1	CAEF	
C[C@]1(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1C#N	2356648314	WIKISPGCKIJOQU-KKIZBASDSA-N	275.257	-2.516	30	1	CAEF	
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(CC)c(=O)[nH]c1=O	27903266	MLLLHEDPPGUKOA-FXPVBKGRSA-N	268.269	-1.094	30	1	CAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	13532321	VFRROHXSMXFLSN-ZXXMMSQZSA-N	260.135	-3.262	30	1	CAEF	
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1ccc(N)nc1=O	149188303	ILYLNMSNZGYPEX-SSQAQTMGSA-N	282.256	-2.495	30	1	CAEF	
NC(N)=N[C@H]1C(O)[C@@H](N=C(N)N)[C@H](O)C(O)[C@@H]1O	6234787	MSXMXWJPFIDEMT-XGNJAFTASA-N	262.270	-5.272	30	1	CAEF	in-vitro
C=CC(=O)[C@H](C)N[C@H](O)[C@H](O)COP(=O)(O)O	584905573	UJGBYPNOGNUCKJ-UIISKDMLSA-N	269.190	-1.492	30	1	CAEF	in-vitro
CN(CCn1cnc2c(N)ncnc21)CC(=O)NO	13860034	VCRGVHWFOOXXIF-UHFFFAOYSA-N	265.277	-1.154	30	1	CAEF	
OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O	98208907	GMPRLXFHQUHVDW-DGTMBMJNSA-N	295.291	-1.750	30	1	CAEF	in-vitro
OC[C@@]1(O)[C@@H](O)[C@H](O)[C@H]2N/C(=N\c3ccccc3)O[C@H]21	40457101	WWMAKEJMUWTUCR-BZNQNGANSA-N	280.280	-1.510	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccco2)[C@@H](O)[C@@H](O)[C@@H]1O	28525500	IVPMSGVNQFUZSA-QOTVWILTSA-N	273.241	-1.570	30	1	CAEF	
C=C1[C@@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	27903411	JZLACCZKTTXRTJ-BHNWBGBOSA-N	274.660	-1.003	30	1	CAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14488934	WEWBWVMTOYUPHH-XVWDQHCBSA-N	261.274	-1.505	30	1	CAEF	endogenous,in-man
N#Cc1ccccc1NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	195421080	RBGCGCJZQWJJNF-IRCOFANPSA-N	294.263	-1.861	30	1	CAEF	
C[C@@H]1O[C@H](O[C@]2(C#N)C=C[C@H](O)C2)[C@H](O)[C@@H](O)[C@H]1O	2356393684	PWYAVFLAHRSVQH-BVDGUUGYSA-N	271.269	-1.586	30	1	CAEF	
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCO	32062322	QIKBJRGAWGHCIN-UGKPPGOTSA-N	297.267	-3.063	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356285414	JCEVIZQLLKDJRQ-WWBIDZNWSA-N	286.280	-2.810	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O	3993853	NFKCHWDAWIBZKR-VAOFZXAKSA-N	269.232	-1.391	30	1	CAEF	
N#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27308357	FJZRCDHFLPXKEK-XLPZGREQSA-N	253.214	-1.951	30	1	CAEF	
C#Cc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	49110098	YRMPXBTZDSPOQC-UZRKRJFESA-N	252.226	-1.843	30	1	CAEF	
NC(N)=NCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O	3869657	UMOXFSXIFQOWTD-ZCFIWIBFSA-N	274.277	-1.526	30	1	CAEF	endogenous,world
C=C1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21	169312723	REGXGANNNMTWAW-PRQTWWFRSA-N	277.284	-1.150	30	1	CAEF	
C#Cc1cn(C[C@]2(CO)C[C@@H]2CO)c(=O)[nH]c1=O	26721180	DTSHCWVQXCXVIX-SKDRFNHKSA-N	250.254	-1.491	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	2356471071	JRCWYCAEAZEYNW-IGCDUFEOSA-N	287.268	-2.614	30	1	CAEF	
N/C(=N/CCC[C@H](N)P(=O)(O)O)N[N+](=O)[O-]	25966370	UUMBGKKJTJJJOB-SCSAIBSYSA-N	255.171	-1.675	30	1	CAEF	
COC1=C(NC(CO)CO)C[C@](O)(CO)CC1=O	109530564	VVTDHOIRNPCGTH-LLVKDONJSA-N	261.274	-2.127	30	1	CAEF	
N#C[C@@]1(CO)O[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	70451008	MGWCXJDKHMCXRL-VCUYNBBDSA-N	291.256	-3.544	30	1	CAEF	biogenic,in-vitro
C#Cc1cn([C@@H]2CO[C@H](CO)[C@H](O)C2)c(=O)nc1O	253644177	HBUSXKISTZAAQX-IVZWLZJFSA-N	266.253	-1.387	30	1	CAEF	
Cc1cn([C@H]2O[C@H](CO)[C@@H](C#N)[C@@H]2O)c(=O)[nH]c1=O	29465362	DWXOIPDJUIXUPY-ODXREFDESA-N	267.241	-1.765	30	1	CAEF	
CC(=O)N[C@@H](CO/N=C(\CCC(=O)O)C(=O)O)C(=O)O	34239656	ULEFFWARYSNNRF-NYYVKIQXSA-N	290.228	-1.102	30	1	CAEF	in-vitro
C#C[C@]1(CO)O[C@H](N2C=C(C)[C@H](O)NC2=O)[C@@H](O)[C@@H]1O	49015363	UMCKNIPIJOGGSR-VGBILLHSSA-N	284.268	-2.324	30	1	CAEF	
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C=O)C[C@H]1O	2356707332	RXDOKMZSQPQVPD-QFLRJNDWSA-N	293.272	-3.758	30	1	CAEF	
CS(=O)(=O)O[C@H]1CN2C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CO	6002063	ONYBEMFCKJMACS-KVEIKIFDSA-N	267.303	-2.641	30	1	CAEF	
C=C1[C@H](CO)[C@H](O)[C@H](O)[C@@H]1n1cnc2c(N)ncnc21	29484079	REGXGANNNMTWAW-QRYDPKPESA-N	277.284	-1.150	30	1	CAEF	
N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@@H](O)C1	5134844	JRCWYCAEAZEYNW-UKXAOYPBSA-N	287.268	-2.614	30	1	CAEF	
O=C1C=CC(=O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	72114588	RTLYIKHNOHNQGI-ZIQFBCGOSA-N	270.237	-2.537	30	1	CAEF	
C[C@H]1O[C@@H]2C[C@@H](O)[C@]1(O)C1=C2C(=O)C(C(N)=O)=C(N)C1=O	100304995	LPYSGWGVFQFKJA-CLBFDLSJSA-N	294.263	-2.584	30	1	CAEF	in-vitro
C#CC[C@]1(O)[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O	49785494	APVASZJDXKPNNI-NKIYYHGXSA-N	281.268	-2.170	30	1	CAEF	
C=C(C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO	169636785	FMHJNIRDGYFPEC-QPXYYRDESA-N	294.256	-3.761	30	1	CAEF	
C#Cc1c(C(N)=O)ncn1[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O	1857558455	GCEHFDAVQUDEOZ-PNHWDRBUSA-N	283.309	-1.709	30	1	CAEF	
C[C@@H]1O[C@@H](OCc2cnnn2CC=O)[C@@H](O)[C@H](O)[C@@H]1O	58650151	VXMWUAUJLLGYLQ-GDWDKGMLSA-N	287.272	-2.179	30	1	CAEF	in-vitro
C=C1[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1n1cnc2c(N)ncnc21	36295052	REGXGANNNMTWAW-SFKDOBOXSA-N	277.284	-1.150	30	1	CAEF	
CC1(C)O[C@]2(O)C(=CC(=O)[C@]3(C)O[C@@H]32)[C@@H](O)[C@@H]1O	59101920	HXCWQQKTPFIZQP-RNFDAIKLSA-N	256.254	-1.128	30	1	CAEF	
COC1=C(N)C[C@@](O)(CO)CC1=N[C@@H](CO)C(=O)O	2356789750	DQSPXKUKKXDNIL-KWQFWETISA-N	274.273	-1.793	30	1	CAEF	
C[C@@H](O)[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100388104	IFKJDUYHYMVTRW-VDTYLAMSSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
COC(=O)C1=C(N)[C@](O)(CC(C)=O)[C@@H]2O[C@@H]2C1=O	105563457	GYIPFPWEMPKFSL-BCMRRPTOSA-N	255.226	-1.568	30	1	CAEF	
N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21	28644506	JYCMBBDSOIHJNA-CBPNBUAGSA-N	291.271	-1.619	30	1	CAEF	
OC[C@]1(O)[C@H](O)[C@H](O)[C@H]2N/C(=N\c3ccccc3)O[C@H]21	58672922	WWMAKEJMUWTUCR-CJJWORHMSA-N	280.280	-1.510	30	1	CAEF	
O=C1CC[C@@H](N2C(=O)C3=C[C@H]4O[C@@H]4C=C3C2=O)C(=O)N1	100051395	MNALUCRLHVMELD-IWSPIJDZSA-N	274.232	-1.206	30	1	CAEF	endogenous,world
CC1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	2356714026	ZCBCXLRKTUDKOP-UIGSHFOGSA-N	290.268	-1.978	30	1	CAEF	
CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(OS(=O)(=O)O)C2=O	103245006	WHFPRPRSXFJXMN-WDSKDSINSA-N	277.258	-1.359	30	1	CAEF	
O=C1C=C(NCCCO)C(=O)C=C1NCCCO	137445368	UROQYXMUIJGAGM-UHFFFAOYSA-N	254.286	-1.150	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O	28524854	WHJMDXSSGLASRF-IBUXGPOPSA-N	284.268	-1.768	30	1	CAEF	
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O	27903867	ZMQCNDMHAOLRNM-NQMVMOMDSA-N	253.258	-1.059	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H]1[C@@H](O)[C@H](O)[C@]2(CO)O[C@H]12	238734267	UTCNWBUUZPUVLH-GMKFNJPYSA-N	279.256	-2.185	30	1	CAEF	
NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)C[C@H]2O	3952826	TUOLNOLMRGXMAY-SSDOTTSWSA-N	269.282	-1.079	30	1	CAEF	
CS(=O)(=O)OC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	29235953	QQELGSQNRQUROT-OZRXBMAMSA-N	272.275	-3.195	30	1	CAEF	
C=CCO[C@]1(C=O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1	58638844	FRBOGERKQAMFNA-ISUQUUIWSA-N	262.258	-2.052	30	1	CAEF	in-vitro
C[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC=O	62613069	WHCOESQZMYXDSU-RQJHMYQMSA-N	259.262	-2.002	30	1	CAEF	in-vitro
C#Cc1cn([C@H]2O[C@H](CO)[C@H](O)C2=C)c(=O)[nH]c1=O	27895575	CAFJWLOWBFRMFG-KKZNHRDASA-N	264.237	-1.675	30	1	CAEF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](C#N)[C@H]2O)c(=O)[nH]c1=O	73168821	DTBBSOSOIQZIIE-ZBGLXGBJSA-N	297.267	-2.404	30	1	CAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	96902802	GVFXQDTVLQIXNR-UJYYTQATSA-N	282.252	-2.540	30	1	CAEF	
CC(C)CC1=N[C@](O)([C@H](N)[C@H](C)O)N(CC=O)C1=O	53683781	WOCXRZLDLXIZRL-MKPLZMMCSA-N	271.317	-1.131	30	1	CAEF	in-vivo
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	84688037	ANCWCJFYCNNXDR-SQFXPHBZSA-N	290.279	-1.394	30	1	CAEF	
N=C(N)N/C(N)=N/CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	26185563	VGLPSWZOFZEZLO-VWDOSNQTSA-N	261.282	-3.344	30	1	CAEF	
C[C@@]1(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1C#N	2356648316	WIKISPGCKIJOQU-ZMRXPFDLSA-N	275.257	-2.516	30	1	CAEF	
CCCC/N=C(\S)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	26667130	LQTFIABOHBPWEX-XSPKLOCKSA-N	267.347	-1.449	30	1	CAEF	
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O	85849575	ZAXZBJSXSOISTF-BRDKQNBVSA-N	298.335	-1.046	30	1	CAEF	in-man
OC[C@H]1O[C@@H](O/N=C/c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	28523249	KUSOXSURUHPSMR-JKDFJRTMSA-N	299.279	-1.457	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccoc2)[C@H](O)[C@@H](O)[C@@H]1O	28525299	HNYCOYGEDIVKPX-BKDMXLRGSA-N	273.241	-1.570	30	1	CAEF	
N#C[C@]1(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	256101445	HBCFZAXOSTUEHA-HGWFIAQESA-N	271.269	-1.585	30	1	CAEF	
CC[C@H](C#N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356609394	YBXDDSPUDXLZCA-UUFBCVLASA-N	261.274	-1.647	30	1	CAEF	
[N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	28965880	CLWQSYCQLSXLDJ-YXZULKJRSA-N	285.216	-1.910	30	1	CAEF	
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356614289	OREXBHOVZRVWRA-UUFBCVLASA-N	280.273	-3.288	30	1	CAEF	
N#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	96900643	SREVUBGNIJBKIT-BNDIWNMDSA-N	281.264	-1.263	30	1	CAEF	
N=C(N)/N=C(\N)NC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	253701775	LWXCWGRSUNDHRX-BSQWINAVSA-N	263.254	-4.416	30	1	CAEF	
N=C(N)NCCc1ccc(B2OC[C@@H](CO)O2)cc1	169748492	ZYCNKSJMJFKCBX-LLVKDONJSA-N	263.106	-1.185	30	1	CAEF	in-vivo
O=C[C@H](O)[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	2356533352	AKFASBOHJPPIRI-GZEDDAQLSA-N	282.245	-4.276	30	1	CAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O	1857655027	BUVPSOFOBSPCHW-OTMMVIPVSA-N	290.279	-1.372	30	1	CAEF	
NC(N)=NC(=O)NC[C@@H](CO)OCP(=O)(O)O	35259971	GHHSSMFHIXUDTL-BYPYZUCNSA-N	270.182	-2.518	30	1	CAEF	
CN1C(=O)C(/C=N/n2cnnc2)C(=O)N(C)C1=O	103235879	XOFIRZLQBVIXJQ-KGVSQERTSA-N	250.218	-1.221	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@]2(CO)C[C@@H]1O)[C@]31CO1	85849573	ZAXZBJSXSOISTF-HNSIXWRCSA-N	298.335	-1.046	30	1	CAEF	in-man
C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	95912292	OREXBHOVZRVWRA-MPVQUNCYSA-N	280.273	-3.288	30	1	CAEF	biogenic,in-vitro
N#Cc1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356561333	YTCCDQMEDGAGMH-IIEKFROSSA-N	295.247	-1.171	30	1	CAEF	
CO[C@H]1O[C@@H](C/N=C(/N)N=C(N)N)[C@@H](O)[C@@H](O)[C@H]1O	26250819	QYXTWMHSMGXCKK-CJZRUXIPSA-N	277.281	-3.972	30	1	CAEF	
N=C(N)/N=C(\N)NC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	253701777	LWXCWGRSUNDHRX-XKTQNOIPSA-N	263.254	-4.416	30	1	CAEF	
C#C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	28636411	TUULTITVEOMAQD-LEIICMHDSA-N	261.241	-1.339	30	1	CAEF	
OC[C@H]1O[C@H](OCC[C@@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O	58632223	RZSIARIQGABJJE-JQRWTQJCSA-N	250.247	-2.408	30	1	CAEF	in-vitro
C=C(CCO)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	169622860	SQRUWMQAWMLKPR-WNIYITNYSA-N	278.257	-2.732	30	1	CAEF	
C=CCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O	17192551	IYSKAQMLNJJCLL-QMGXLNLGSA-N	284.286	-2.116	30	1	CAEF	
C=CCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	299815841	IYSKAQMLNJJCLL-QKCLAQEOSA-N	284.286	-2.116	30	1	CAEF	
CC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	28884961	DRHRULSRGBHRJK-DTHBNOIPSA-N	281.268	-2.170	30	1	CAEF	
N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)CS)C(=O)O	33976622	RGTVXXNMOGHRAY-NTSWFWBYSA-N	277.350	-1.924	30	1	CAEF	endogenous,in-vitro
O=C1CN(/N=C/C2=CC(=O)/C(=[N+](\[O-])O)O2)C(=O)N1	169346476	FBSMONFRHXBFAH-XNWCZRBMSA-N	254.158	-1.695	30	1	CAEF	
NOC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H]([C@H](O)[C@H](O)CO)O1	2356826021	HVBVAVWNUABBPW-WFNFTSCFSA-N	283.233	-4.683	30	1	CAEF	
N#Cc1cnn2ccn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c12	105420877	JCZLDSSPTGHSFZ-UYAYMFIHSA-N	264.241	-1.381	30	3	CAEF	
C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	13652455	NGZRTPYYZWYZSO-CZULRBLNSA-N	284.268	-1.642	30	1	CAEF	
Nc1ncnc2c1ncn2OCC#CP(=O)(O)O	26578396	NAPOHMHRFAIRMC-UHFFFAOYSA-N	269.157	-1.024	30	1	CAEF	
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O1	58650268	LEEKAQBTVJRLOA-WNPHYYBUSA-N	278.257	-2.166	30	1	CAEF	in-vitro
C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@@H]3N[C@@H]3[C@]12O	101194838	JROBRWRXSMPGKG-SQPCXJJOSA-N	259.265	-1.461	30	1	CAEF	
N#Cc1cnc2sc(S(N)(=O)=O)nn2c1=N	103131057	KHNGMCVLTBJYCV-UHFFFAOYSA-N	256.272	-1.211	30	1	CAEF	
N#Cc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49017548	YLCGZUXYPRSKEB-AAQQEJRNSA-N	277.240	-1.691	30	1	CAEF	
CO/N=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13762055	KURUHDPGMDYQSF-SRLVUHSDSA-N	294.271	-1.340	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	28523860	SPQNEDLVEZZIDL-PTYXNEHZSA-N	283.280	-1.163	30	1	CAEF	
CCCC/N=C(\S)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	40461380	LQTFIABOHBPWEX-FNCVBFRFSA-N	267.347	-1.449	30	1	CAEF	
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356614286	OREXBHOVZRVWRA-GSVPJAPCSA-N	280.273	-3.288	30	1	CAEF	
C#C[C@@]1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F	40423960	BWWJGFLWIKPAIG-YSSBGUOXSA-N	289.234	-1.190	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@@H](O)C1	238738541	JRCWYCAEAZEYNW-HSBJXMDPSA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
CC1=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	2356714023	ZCBCXLRKTUDKOP-MMPAOAIRSA-N	290.268	-1.978	30	1	CAEF	
N#Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34085710	YLCGZUXYPRSKEB-PNHWDRBUSA-N	277.240	-1.691	30	1	CAEF	
NOC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)[C@H](O)CO)O1	238749823	HVBVAVWNUABBPW-HFIPJBPGSA-N	283.233	-4.683	30	1	CAEF	
Cn1c(=O)c2c(n(C)c1=O)=N/C(=N/NN1CCCCC1)N=2	61868516	PGVMNOOCEYSTJR-RVDMUPIBSA-N	291.315	-2.402	30	3	CAEF	
NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)C[C@@H]2O	8553448	TUOLNOLMRGXMAY-ZETCQYMHSA-N	269.282	-1.079	30	1	CAEF	
C[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O	49014116	SSIWDWHVPUZTRW-WHFBIAKZSA-N	277.302	-2.134	30	1	CAEF	
CC(=O)OC[C@](C)(O)C#C[C@]12O[C@@H]1[C@H](O)C=C[C@@H]2O	2356500647	YWMRWOLAMZENAG-NZEXEKPDSA-N	268.265	-1.267	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O	28523772	JXSIHCPDKJXESO-IYFICAHNSA-N	284.268	-1.768	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O	28525501	IVPMSGVNQFUZSA-PFLAWSMISA-N	273.241	-1.570	30	1	CAEF	
CC1=C[C@@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)[C@@H]1O	14692964	QNKGXSIDHDDDHD-QFVSXLHMSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
O=C(CN1C(=O)C[C@H](NC(=O)[C@@H]2CCCN2)C1=O)NO	73224315	MVOZSGKRGQGZGF-BQBZGAKWSA-N	284.272	-2.513	30	1	CAEF	
O=C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)CO	238746870	FAXWMPSCKRTWTN-YDKOENCTSA-N	282.245	-4.276	30	1	CAEF	
C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@H]3[C@H]([N@]3C)[C@]12O	1857535978	OMQSXALADNXQEQ-AHNOPFSUSA-N	273.292	-1.118	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=NO)[C@@H](O)[C@H]1O	299820379	PQUIYLVBEAXSHI-HGOUYRHRSA-N	280.244	-1.512	30	1	CAEF	
NCC(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O	49088593	VJVCYENINWGFCQ-YFKPBYRVSA-N	258.234	-2.916	30	1	CAEF	
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(N)=O	48998175	IINGIIZUUMSXOK-AAQQEJRNSA-N	267.241	-2.425	30	1	CAEF	
C#CC#C[C@@H](O)CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257451975	JCEVIZQLLKDJRQ-USTYEKHQSA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C#CC#CC[C@H](C)O	2356423141	OPLQVLKYKXINFN-PJSNJIKXSA-N	254.282	-1.606	30	1	CAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CCC1	200272743	HBCFZAXOSTUEHA-XZPZHEHLSA-N	271.269	-1.585	30	1	CAEF	
C#CC[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26738277	SJGULDWHWGZCEE-LZDMXVKQSA-N	282.252	-2.458	30	1	CAEF	
C#C/C=C\[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49109855	MBJCKHOYYIFRLY-UGHNCSHPSA-N	264.237	-1.655	30	1	CAEF	
CCCC/N=C(\S)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	299804854	LQTFIABOHBPWEX-JQCXWYLXSA-N	267.347	-1.449	30	1	CAEF	
C#C[C@@H]1[C@H](CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	40655993	ZMEWUTQYJCMMHP-PKIKSRDPSA-N	266.253	-1.655	30	1	CAEF	
CC1(C)O[C@]2(O)C(=CC(=O)[C@]3(C)O[C@@H]32)[C@H](O)[C@H]1O	2356379785	HXCWQQKTPFIZQP-SRHMGVCXSA-N	256.254	-1.128	30	1	CAEF	
N#C[C@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	6524832	LQCFXQFCWDHFAZ-HIORRCEOSA-N	253.214	-2.073	30	1	CAEF	
NC(N)=NCCCC(NC(=O)[C@H](N)CC(=O)O)=C(O)O	69486490	NMFDYTQCGYSTEL-RXMQYKEDSA-N	289.292	-1.757	30	1	CAEF	endogenous,in-vitro
C[C@@H]1O[C@H]2C3=C(C(=O)C(N)=C(C(N)=O)C3=O)[C@@]1(O)C[C@@H]2O	100306325	GSJMLLODAGRVEL-ZGNOHLIFSA-N	294.263	-2.584	30	1	CAEF	in-vitro
N=C(N)N/N=C1\C=C(C[C@H](N)C(=O)O)C(=O)C=C1O	103531801	DVEXRLWHFKQALH-YREIPCOHSA-N	267.245	-1.422	30	1	CAEF	in-vitro
N#CC[C@@](O)(CO)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257498601	NYBBODHIFBLFMJ-OJHQEIPXSA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
C[S@+](=O)(CC[C@H](N)C(=O)O)NP(=O)(O)O	2356696858	WJFXHLUMJIAOPD-NMAPHRJESA-O	261.216	-1.485	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=N\O)[C@@H](O)[C@@H]1O	101620547	PQUIYLVBEAXSHI-LKVZMFDUSA-N	280.244	-1.512	30	1	CAEF	
C[C@H](O)C(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O	100385982	UAIBVSYDGZVHAM-WDSKDSINSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
C=C1[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1n1cnc2c(N)ncnc21	29484085	REGXGANNNMTWAW-NORCUCSASA-N	277.284	-1.150	30	1	CAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	231935926	SQRUWMQAWMLKPR-ABCHNEDTSA-N	278.257	-2.732	30	1	CAEF	
C[S@+](=O)(CC[C@@H](N)C(=O)O)NP(=O)(O)O	2356696856	WJFXHLUMJIAOPD-BHEZAOBHSA-O	261.216	-1.485	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O	28523771	JXSIHCPDKJXESO-PRQZFUPTSA-N	284.268	-1.768	30	1	CAEF	
N/C(=N\CCC[C@@H](N)C(=O)O)N[C@H](CC(=O)O)C(=O)O	13540155	KDZOASGQNOPSCU-PHDIDXHHSA-N	290.276	-1.989	30	1	CAEF	in-vitro
N#C[C@H]1O[C@]1(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716039	AGBINTPCVYIOJW-DIAHOTFMSA-N	291.256	-3.544	30	1	CAEF	
Cc1cn([C@@H]2C/C(=[N+](/[O-])O)[C@H](CO)O2)c(=O)[nH]c1=O	27555208	DIPWEFBPZXLBNI-YUMQZZPRSA-N	271.229	-1.535	30	1	CAEF	
C#C/C=C/[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	49785067	MBJCKHOYYIFRLY-KUHYEVEASA-N	264.237	-1.655	30	1	CAEF	
C[C@@H](C#N)[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356668286	LHNFRFAOVVPESM-PSHIVXEYSA-N	261.274	-1.649	30	1	CAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	8197355	WEWBWVMTOYUPHH-KEWAQLPFSA-N	261.274	-1.505	30	1	CAEF	in-man
CCCC/N=C(\S)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	26667135	LQTFIABOHBPWEX-MAUMQABQSA-N	267.347	-1.449	30	1	CAEF	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	104861721	VFRROHXSMXFLSN-AZGQCCRYSA-N	260.135	-3.262	30	1	CAEF	
CS(=O)(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	169323475	LAFJIQWJWQLCME-XUVCUMPTSA-N	258.248	-3.238	30	1	CAEF	
C#Cc1cc(=O)[nH]c(=O)n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49021543	GKPDTWHZABYQDU-QQRDMOCMSA-N	268.225	-2.871	30	1	CAEF	
C=CCO[C@@]1(C(=O)O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O	58638803	MJWRJGHIYDIAQR-RUEXUQCSSA-N	294.256	-3.195	30	1	CAEF	in-vitro
C[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@H](O)C2)[C@H](O)[C@H](O)[C@H]1O	238768147	PWYAVFLAHRSVQH-WIPACMQISA-N	271.269	-1.586	30	1	CAEF	
N[C@@H]1NC(=O)[C@@H]2NC(=O)C(=CC(=O)C(=O)O)N[C@H]2N1	2356865726	WDBAJJIOXHBVFT-YZNMAWMESA-N	269.217	-4.100	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](C=O)[C@H]1C=O	40676481	VHBOIJLBNZIZQB-FLNNQWSLSA-N	291.267	-1.072	30	1	CAEF	
N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356561332	YTCCDQMEDGAGMH-CFDXXZMTSA-N	295.247	-1.171	30	1	CAEF	
C#CC[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26737883	SJGULDWHWGZCEE-DLYFRVTGSA-N	282.252	-2.458	30	1	CAEF	
NC(N)=NCCCNCCCNCCCN=C(N)N	206040043	MVXQNZYLBAWZOC-UHFFFAOYSA-N	272.401	-2.117	30	1	CAEF	
C#C[C@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13780275	HDHDZFOKOBYFND-AKAASKOMSA-N	291.267	-1.978	30	1	CAEF	
NCC[C@@H](O)C[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	14977566	MRKNVCRAAKPKPN-JGVFFNPUSA-N	262.314	-1.710	30	1	CAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N/CCO	238753266	OTZURLUZDRIZEM-YFBAIUBQSA-N	288.300	-1.531	30	1	CAEF	
NC(N)=NC(=O)c1nc(Cl)c(N2CCOCC2)nc1N	40395028	ITURJJGPYPLUPY-UHFFFAOYSA-N	299.722	-1.038	30	1	CAEF	
CC#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	221920232	FPOUUSVRUVRNKY-UGKPPGOTSA-N	284.243	-1.481	30	1	CAEF	
C=CCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	28825224	ZNIFTCVXFQWOLS-HKUMRIAESA-O	295.315	-1.499	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@H]1O	40540540	KUSOXSURUHPSMR-XURMZQLCSA-N	299.279	-1.457	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccoc2)[C@@H](O)[C@@H](O)[C@H]1O	40547944	HNYCOYGEDIVKPX-QTOZPAKRSA-N	273.241	-1.570	30	1	CAEF	
CNC1=C(OC)C(=N[C@@H](CO)C(=O)O)C[C@@](O)(CO)C1	2356815005	CNLKYUNBZZZZTJ-JOYOIKCWSA-N	288.300	-1.533	30	1	CAEF	
OC[C@]1(O)[C@H]2O/C(=N/c3ccccc3)N[C@H]2[C@H](O)[C@H]1O	26579234	WWMAKEJMUWTUCR-XPORZQOISA-N	280.280	-1.510	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=NO)[C@@H](O)[C@@H]1O	299815018	PQUIYLVBEAXSHI-UHTZMRCNSA-N	280.244	-1.512	30	1	CAEF	
N#CC[C@@](O)(CO)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13327914	NYBBODHIFBLFMJ-FHMMKVKMSA-N	293.272	-3.560	30	1	CAEF	in-man
O=C(O)CC[C@H](NC(=O)N[C@@H](CS)C(=O)O)C(=O)O	8076649	YSSXJYWVWWFWMY-WHFBIAKZSA-N	294.285	-1.013	30	1	CAEF	
CC(=O)CC[C@H](NC(=O)CNC(=O)CS)C(N)=O	49014794	GHLJNTCYDOPHOY-ZETCQYMHSA-N	275.330	-1.628	30	1	CAEF	
O=C[C@H](O)[C@@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	238745747	AKFASBOHJPPIRI-BPQNYLLHSA-N	282.245	-4.276	30	1	CAEF	
C=C1O[C@](CO)(n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	3872223	UZSSGAOAYPICBZ-FYBVGQRMSA-N	279.256	-1.681	30	1	CAEF	
OC[C@@H](O)[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	198024249	UOUAEIUEKYLOBU-XUKXIEPXSA-N	255.312	-3.585	30	1	CAEF	
Cc1c(CNC[C@@H](O)CO)c(O)[nH]c(=O)c1C#N	103293020	QEJXWZUSQAHDPG-SSDOTTSWSA-N	253.258	-1.297	30	1	CAEF	
C=C1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	27885245	SOZDVWZNTLEXIE-MRTMQBJTSA-N	254.242	-1.348	30	1	CAEF	
CC(C)(O)[C@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356650607	LBMQUNIFJVEIBB-TUUAOYNMSA-N	277.273	-2.534	30	1	CAEF	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	100657464	VFRROHXSMXFLSN-ARQDHWQXSA-N	260.135	-3.262	30	1	CAEF	
CCS(=O)(=O)CCN1C(=O)C(=[N+]([O-])O)N=C1C	169402120	OQMIUYTZCXXXJW-UHFFFAOYSA-N	263.275	-1.020	30	1	CAEF	
C=C1[C@@H](n2cc(F)c(N)nc2=O)O[C@@H](CO)[C@@H]1O	4489	CBFZRLQZSOMINR-OOZYFLPDSA-N	257.221	-1.229	30	1	CAEF	
C=C(CCO)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356446935	SQRUWMQAWMLKPR-RKYHVTRTSA-N	278.257	-2.732	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccoc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525297	HNYCOYGEDIVKPX-ZTEXMWFQSA-N	273.241	-1.570	30	1	CAEF	
C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356342250	NMXWTQFCMCVSFH-INDGLOLGSA-N	279.314	-1.117	30	1	CAEF	
C=C1[C@@H](n2cc(F)c(N)nc2=O)O[C@H](CO)[C@@H]1O	27900557	CBFZRLQZSOMINR-BHNWBGBOSA-N	257.221	-1.229	30	1	CAEF	
CC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@H](C)O1	102212765	ZCBCXLRKTUDKOP-MVZLFNAYSA-N	290.268	-1.978	30	1	CAEF	in-man
C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2O[C@@H]2[C@@H]1O	2356784134	NJGZQIHHRJQQCW-MQYMQUOOSA-N	292.284	-2.906	30	1	CAEF	
C#C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	220810294	WOGTXIMBDWHAAO-PNHWDRBUSA-N	270.216	-1.871	30	1	CAEF	
C[C@H]1C(=O)NCC(=O)ON1C(=O)[C@@H](N)CCC(=O)O	58591139	CQNPGJWQMWZWJN-WDSKDSINSA-N	273.245	-2.016	30	1	CAEF	
N[C@@H](C[C@H](O)/C(O)=N/[C@H]1OCC=C1CO)C(=O)O	86031147	FKPGGSOHTXQOGP-ZKWXMUAHSA-N	260.246	-1.619	30	1	CAEF	biogenic,in-man
N[C@@H]1[C@@H](CO)O[C@@H](n2cnc(C(=O)NO)n2)[C@@H]1O	169319711	AVGCDUOAFUXIHD-AFCXAGJDSA-N	259.222	-3.025	30	1	CAEF	
O=S(=O)(O)O[C@H](CO)[C@@H](O)C[S+]1CCCC1	40465753	QXNXNKHSLNFQHT-JGVFFNPUSA-O	273.352	-1.060	30	1	CAEF	
O=C1CC[C@@H](N2C(=O)C3=C[C@@H]4O[C@H]4C=C3C2=O)C(=O)N1	104344001	MNALUCRLHVMELD-VGMNWLOBSA-N	274.232	-1.206	30	1	CAEF	in-man
CC(=O)N[C@@H]1NC[C@@H](C(=O)O)[C@@H](N=C(N)N)[C@@H]1O	26578293	MACBEMMHKQZVCL-JWXFUTCRSA-N	259.266	-3.245	30	1	CAEF	
C[C@@](N)(CO)[C@@H](O)NCC(=O)N1CCC[C@H]1C#N	26666829	ABRKDKHVTPOTTA-JMJZKYOTSA-N	256.306	-1.881	30	1	CAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C[C@@H](O)CCCO	14977546	LDVMACANLGUJCA-IUCAKERBSA-N	277.325	-1.287	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	28524547	UFLVXQNCBOXFRV-UQGZEVSQSA-N	299.279	-1.457	30	1	CAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)N[C@H]1CCNC1	28645930	BYIVPCSPJJTWJA-YUMQZZPRSA-N	287.324	-2.332	30	1	CAEF	
NOC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1	45385729	QYUNEFBEMIOPOB-CBQIKETKSA-N	290.232	-3.719	30	1	CAEF	
C=C(CO)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238753113	MQTLCYHUTVTHFO-OVHRRVLLSA-N	275.257	-2.756	30	1	CAEF	
Cn1nnc2c(C(=O)NOS(N)(=O)=O)ncn2c1=O	1772590747	UJNHBHKVLXJTPG-UHFFFAOYSA-N	289.233	-3.312	30	1	CAEF	
C=C(CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O	2356503723	QJALTHDWQWOLLT-RKYHVTRTSA-N	278.257	-2.166	30	1	CAEF	
CC1=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@H](C)O1	85843852	ZCBCXLRKTUDKOP-DKYNUGCZSA-N	290.268	-1.978	30	1	CAEF	in-man
N#C[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	5941253	PGZCHDSYRDIAPC-YKNIRZDTSA-N	276.256	-1.201	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccco2)[C@H](O)[C@@H](O)[C@H]1O	40834080	IVPMSGVNQFUZSA-TWIVOWRPSA-N	273.241	-1.570	30	1	CAEF	
C[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O	49553030	CRGSIPLZYRLUCE-YUMQZZPRSA-N	290.389	-1.480	30	1	CAEF	
NC(N)=NCCC[C@H](N)C(=O)NC(CC(=O)O)=C(O)O	100385896	JWTGYKYTDROIJP-YFKPBYRVSA-N	289.292	-1.757	30	1	CAEF	endogenous,in-vitro
OC[C@H]1O[C@H](OCC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O	33821285	RZSIARIQGABJJE-DLXYEPTOSA-N	250.247	-2.408	30	1	CAEF	in-vivo
N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	13524173	XOKJUSAYZUAMGJ-PPSWKLDYSA-N	291.267	-1.503	30	1	CAEF	in-vitro
O=C(NO)[C@@H](OCCO)n1cc(F)c(=O)[nH]c1=O	29551719	MOQZDGPETQMHDN-SSDOTTSWSA-N	263.181	-2.311	30	1	CAEF	
C=C(C)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31970602	KVHIMSJVFJPBKJ-OVHRRVLLSA-N	259.258	-1.729	30	1	CAEF	
N#CCOc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27309621	CIZYOMOBTNYPRA-NBEYISGCSA-N	283.240	-1.920	30	1	CAEF	
C#C[C@H]1[C@@H](CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	169368360	ZMEWUTQYJCMMHP-SJQPAMGKSA-N	266.253	-1.655	30	1	CAEF	
CCO[C@@H](CO)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71332237	BXFFSSJRPAOJST-DYICQQGASA-N	283.366	-2.541	30	1	CAEF	
C#C[C@H]1[C@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	26174397	ZMEWUTQYJCMMHP-UYAYMFIHSA-N	266.253	-1.655	30	1	CAEF	
C[N+](C)(C)[C@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(N)=O	12503269	FOOBQHKMWYGHCE-VHSXEESVSA-O	298.367	-1.143	30	1	CAEF	in-man
C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(=O)[nH]c1=O	71330775	UXYOZHSRSIIWTB-FJXKBIBVSA-N	258.205	-1.518	30	1	CAEF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)[nH]c1=O	3842493	TZTGHSZIMVRHJQ-PYHGXSLLSA-N	267.241	-1.765	30	1	CAEF	
N=C(N)/N=C(\S)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40441881	VEUWURBNMTVAHI-DSOBHZJASA-N	280.306	-3.445	30	1	CAEF	
C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2O[C@@H]2[C@@H]1O	2356784136	NJGZQIHHRJQQCW-ZGARUIIPSA-N	292.284	-2.906	30	1	CAEF	
N#CCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	1772644230	DLCHVBWCGPOWMH-OSUNSFLBSA-N	258.318	-1.267	30	1	CAEF	
C=N[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	27419983	GOFYMVBCCAUHQL-RSWFSCQZSA-N	255.230	-2.144	30	1	CAEF	
CC(=O)C(=C[C@@H](O)[C@@H](OC=O)[C@@H](O)COC=O)C(C)=O	27083823	UQTSLKXBLUBLCD-GRYCIOLGSA-N	288.252	-1.473	30	1	CAEF	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](C#N)[C@@H]2O)c(=O)[nH]c1=O	29465356	DWXOIPDJUIXUPY-CHIQAWFVSA-N	267.241	-1.765	30	1	CAEF	
C#C[C@]1(CO)O[C@H](N2C=C[C@H](N)NC2=O)[C@@H](O)[C@@H]1O	49015417	AHPUQKGGHKGABH-UJZKVOLQSA-N	269.257	-2.748	30	1	CAEF	
C[C@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(O)=C(C(N)=O)C(=N)C1=O	2356650949	XGXZRIYLDVKOFX-KTTYBDMYSA-N	294.263	-1.534	30	1	CAEF	
C=C(CCO)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356616986	NABVFHUVYXEKSQ-RKYHVTRTSA-N	278.257	-2.732	30	1	CAEF	
Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)ON	261188648	YGMPOBRDSLWGFP-UHFFFAOYSA-N	265.251	-1.176	30	1	CAEF	
CS(=O)(=O)OC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4134452	QQELGSQNRQUROT-OMKQZNDVSA-N	272.275	-3.195	30	1	CAEF	
C=C(C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO	6361602	KVRQQFBSAHPTAB-CPMYNFSBSA-N	294.256	-3.761	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O	53313985	GQSGNUQLGRWZDK-WYOJIJJFSA-N	269.232	-1.582	30	1	CAEF	
NCCCCNC(=O)[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-]	13809555	LHVRSJQNZORMLA-QMMMGPOBSA-N	289.340	-1.955	30	1	CAEF	
N=C(N)/N=C(\N)NCC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	40440234	VGLPSWZOFZEZLO-ZTYPAOSTSA-N	261.282	-3.344	30	1	CAEF	
C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@H]3[C@H](N3C)[C@]12O	100788821	OMQSXALADNXQEQ-IHZJPSARSA-N	273.292	-1.118	30	1	CAEF	
C=C(CO)[C@@H](C#N)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	897470	MQTLCYHUTVTHFO-HDKHJMDYSA-N	275.257	-2.756	30	1	CAEF	
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1O	100257377	ZAXZBJSXSOISTF-ZMOOXVQXSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
C[C@H]1O[C@@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)C(C(N)=O)=C(N)C1=O	105400135	LPYSGWGVFQFKJA-WRUMLLFFSA-N	294.263	-2.584	30	1	CAEF	
Nc1nc2c(ncn2OCC#CP(=O)(O)O)c(=O)[nH]1	26578397	QGHKLRTXDFATFI-UHFFFAOYSA-N	285.156	-1.731	30	1	CAEF	
C#C[C@]1(O)[C@@H](CO)O[C@H](n2cc(F)c(N)nc2=O)[C@@H]1O	27554607	GKYMBGKCECUGCQ-UAPOJFLHSA-N	285.231	-2.421	30	1	CAEF	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CS	96921282	UIRLDVCYHFKIFD-JGVFFNPUSA-N	272.330	-1.133	30	1	CAEF	
Cc1cn([C@@H]2O[C@H](CO)[C@H](C#N)[C@H]2O)c(=O)[nH]c1=O	6521405	DWXOIPDJUIXUPY-OKJYPTKPSA-N	267.241	-1.765	30	1	CAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C[C@H](O)CCO	14977554	YWGBRTXKLROAHL-JGVFFNPUSA-N	263.298	-1.677	30	1	CAEF	
CNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O	26739500	XDKAJCDXCBRRHR-UIISKDMLSA-N	299.287	-2.754	30	1	CAEF	
CC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CS)C(N)=O	49014119	ZNDRYBPPQGAKAI-YUMQZZPRSA-N	289.357	-1.240	30	1	CAEF	
CC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	257752785	ZCBCXLRKTUDKOP-WWHHGALLSA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
CC(=O)O[C@H]1C=C[C@@H](NS(=O)(=O)ON)OC1	473087470	KGAWISYQCSARQK-BQBZGAKWSA-N	252.248	-1.445	30	1	CAEF	
N#Cc1nc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2nc1C#N	586889746	MQUDEGVRWBVVMX-PHDIDXHHSA-N	274.196	-1.425	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	28523251	KUSOXSURUHPSMR-CCVNSYJLSA-N	299.279	-1.457	30	1	CAEF	
N#C[C@H]1O[C@@]1(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356716041	AGBINTPCVYIOJW-QPRFAZIUSA-N	291.256	-3.544	30	1	CAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N\CCO	14636566	OTZURLUZDRIZEM-FMNNIJNLSA-N	288.300	-1.531	30	1	CAEF	
Nc1nc(N)nc(-n2cc(C3(O)C=CC(=O)C=C3)nn2)n1	82151725	LAFLLJQYTFNDAU-UHFFFAOYSA-N	286.255	-1.501	30	1	CAEF	
NC(N)=NCCCC(NC(=O)[C@@H](N)CO)=C(O)O	69487855	ZTCMROXLICVKLH-YFKPBYRVSA-N	261.282	-2.239	30	1	CAEF	endogenous,in-vitro
CS(=O)(=O)OC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	29235941	QQELGSQNRQUROT-TVNFTVLESA-N	272.275	-3.195	30	1	CAEF	
N[C@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	50027516	LVNMAAGSAUGNIC-RQJHMYQMSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C[C@H](O)CCCO	14977549	LDVMACANLGUJCA-DTWKUNHWSA-N	277.325	-1.287	30	1	CAEF	
CO[C@@H]1O[C@H](C/N=C(/N)NC(=N)N)[C@@H](O)[C@@H](O)[C@H]1O	26250825	QYXTWMHSMGXCKK-NYMZXIIRSA-N	277.281	-3.762	30	1	CAEF	
C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](C)C#N	2356668283	LHNFRFAOVVPESM-IMOXPNBDSA-N	261.274	-1.649	30	1	CAEF	
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCO	49014226	QIKBJRGAWGHCIN-LTGWCKQJSA-N	297.267	-3.063	30	1	CAEF	
C[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC=O	62613073	WHCOESQZMYXDSU-NKWVEPMBSA-N	259.262	-2.002	30	1	CAEF	in-vitro
CC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	14447932	ZCBCXLRKTUDKOP-QRMNIHPASA-N	290.268	-1.978	30	1	CAEF	endogenous,in-man
CN=C1C[C@@](O)(CO)CC(N[C@@H](CO)C(=O)O)=C1OC	2356479839	GJELQVOFONTDCI-CABZTGNLSA-N	288.300	-1.533	30	1	CAEF	
N#Cc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCO	49018315	IIBJJJLIGRJZMF-KKOKHZNYSA-N	279.252	-2.290	30	1	CAEF	
O[C@H]1C(=NNc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	238734062	QTCRYAVIAKKAGY-NMZKHRHQSA-N	268.269	-1.727	30	1	CAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356446934	SQRUWMQAWMLKPR-BIIVNPBRSA-N	278.257	-2.732	30	1	CAEF	
C=C1O[C@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	3872225	UZSSGAOAYPICBZ-XLDPMVHQSA-N	279.256	-1.681	30	1	CAEF	in-vitro
C=C(CO)[C@@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416994	MQTLCYHUTVTHFO-UUFBCVLASA-N	275.257	-2.756	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(CC)c(=O)[nH]c2=O)C[C@@H]1O	6425414	SUWJEPAQXSCUHY-OPQQBVKSSA-N	280.280	-1.257	30	1	CAEF	
O=C1N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1O	6753374	IHDZZZHACPJCFJ-WGRAPJIFSA-N	264.190	-3.903	30	1	CAEF	
C#C[C@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26734776	PHEFAKIGHSSOGV-MVHNUAHISA-N	251.242	-1.675	30	1	CAEF	
C=C(C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO	169622854	KVRQQFBSAHPTAB-XFGCXVPFSA-N	294.256	-3.761	30	1	CAEF	
C=C(C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	14824544	FMHJNIRDGYFPEC-QYLTUAQSSA-N	294.256	-3.761	30	1	CAEF	
C=CC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	28884975	JZHJYDBBCKRIFH-DTHBNOIPSA-N	283.284	-1.617	30	1	CAEF	
OC[C@@]1(O)[C@@H](O)[C@H](O)[C@@H]2N/C(=N\c3ccccc3)O[C@H]21	40457102	WWMAKEJMUWTUCR-VLLVSFFDSA-N	280.280	-1.510	30	1	CAEF	
N#C[C@]1(CO)O[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356422350	MGWCXJDKHMCXRL-DIAHOTFMSA-N	291.256	-3.544	30	1	CAEF	
CN=C1C[C@](O)(CO)CC(N[C@@H](CO)C(=O)O)=C1OC	2356479840	GJELQVOFONTDCI-JOYOIKCWSA-N	288.300	-1.533	30	1	CAEF	
C#Cc1cn([C@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27440031	HBUSXKISTZAAQX-UTLUCORTSA-N	266.253	-1.799	30	1	CAEF	
N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CS)C(=O)O	34040038	OSASDIVHOSJVII-RITPCOANSA-N	277.350	-1.924	30	1	CAEF	endogenous,in-man
OC[C@@H](O)[C@@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	58581305	UOUAEIUEKYLOBU-TUYFVFBJSA-N	255.312	-3.585	30	1	CAEF	
CCOC(=O)CNC(=O)CNC(=O)[C@H](N)CC#CCN	1772611194	IXWKBWOEDGGEJT-SECBINFHSA-N	284.316	-2.539	30	1	CAEF	
O=C1CC[C@H](N2C(=O)C3=C[C@@H]4O[C@H]4C=C3C2=O)C(=O)N1	104344008	MNALUCRLHVMELD-CIUDSAMLSA-N	274.232	-1.206	30	1	CAEF	endogenous,world
C=C(C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO	169636786	FMHJNIRDGYFPEC-FGCODEFGSA-N	294.256	-3.761	30	1	CAEF	
CCCC/N=C(/N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	33493923	OFTZWLYGPKNBJC-MFYTUXHUSA-N	299.331	-1.605	30	1	CAEF	
CC(C)[C@@H](CC(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)O	26251640	ZBBNDIIQSGINFD-RNFRBKRXSA-N	289.288	-1.401	30	1	CAEF	
C=N[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	27419973	QKXNNMVHDRYWLJ-RSWFSCQZSA-N	254.246	-1.855	30	1	CAEF	
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[nH]c1=O	27903391	NSGLQAWEEHRFOO-ZXFLCMHBSA-N	258.205	-1.518	30	1	CAEF	
CS(=O)(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	169323473	LAFJIQWJWQLCME-CXNFULCWSA-N	258.248	-3.238	30	1	CAEF	
CNc1ncnc2c1ncn2CC(=O)NCCC(=O)NO	221276225	TXOCEXUZVVSQJL-UHFFFAOYSA-N	293.287	-1.120	30	1	CAEF	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)CS)[C@@H](C)O)C(N)=O	49013791	RPVWIOTYOKTZEY-YEPSODPASA-N	291.373	-1.592	30	1	CAEF	
C=C1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n1cnc2c(N)ncnc21	36295054	REGXGANNNMTWAW-JZKKDOLYSA-N	277.284	-1.150	30	1	CAEF	
OC[C@@]12O/C(=N/c3ccccc3)N[C@H]1[C@@H](O)[C@H](O)[C@@H]2O	36323414	PSFQMRKUJZUIRS-CCJOIDDDSA-N	280.280	-1.510	30	1	CAEF	
C=C(C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O)[C@@H](O)CO	2356658258	MDHZAFUATLVBMS-LRPJSKTQSA-N	294.256	-3.919	30	1	CAEF	
C[C@H]1O[C@H](n2cc(C#N)c(O)nc2=O)[C@H](O)[C@@H]1O	49018326	GAVQJZNJRMWGLV-HCWSKCQFSA-N	253.214	-1.540	30	1	CAEF	
N/N=C(/N)c1ncn([C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O)n1	169319715	XHJQHJXHBGLBOP-AFCXAGJDSA-N	257.254	-3.565	30	1	CAEF	
NC(=O)[C@@H]1[C@H]2C[C@H]2[C@@H]2CN1C(=O)N2OS(=O)(=O)O	218118545	UNKNDMBEBZEYLB-VANKVMQKSA-N	277.258	-1.669	30	1	CAEF	
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CS	49033208	PJIMSPNJVILJES-WHFBIAKZSA-N	293.301	-3.162	30	1	CAEF	
N#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O	473133705	BOLRXUJDEAXCSP-QFOLPQNPSA-N	291.267	-1.641	30	1	CAEF	
NC(N)=NCCCC(NC(=O)[C@@H](N)CS)=C(O)O	100386238	KXALIVPBJUHBMO-YFKPBYRVSA-N	277.350	-1.302	30	1	CAEF	endogenous,in-vitro
CC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26741208	KPHMHHORIHTDTE-DLYFRVTGSA-N	282.252	-2.458	30	1	CAEF	
C#Cc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccnc1C(N)=O	653914376	MTIRNZZBBGXHPO-HKWIRBFKSA-N	278.264	-1.684	30	1	CAEF	
C=CCOCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	28570042	MNDVPXPROBRBLW-MVCUBJFGSA-N	264.274	-1.995	30	1	CAEF	
NC(N)=NC(=O)NC[C@@H](COC=O)OCP(=O)(O)O	40897850	BTSRTUAEKPPFIM-YFKPBYRVSA-N	298.192	-2.337	30	1	CAEF	
OC[C@@H]1O[C@H](O)[C@H](N=Cc2ccc(O)cc2)[C@H](O)[C@H]1O	2356773390	YEGCFQGBOCFKSA-PPCPHDFISA-N	283.280	-1.389	30	1	CAEF	
C=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C#CC#CC[C@H](C)O	238770827	OPLQVLKYKXINFN-YYHQMBLXSA-N	254.282	-1.606	30	1	CAEF	
CNC1=C(OC)C(=N[C@H](CO)C(=O)O)C[C@](O)(CO)C1	2356815006	CNLKYUNBZZZZTJ-SKDRFNHKSA-N	288.300	-1.533	30	1	CAEF	
CC(=O)O[C@@H]1C=C[C@@H](NS(=O)(=O)ON)O[C@H]1C	473086405	HTBWGIVJFMXHKP-ARDNSNSESA-N	266.275	-1.056	30	1	CAEF	
NCCNC(=O)[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-]	13809552	CDCIRTDHJSJFDZ-LURJTMIESA-N	261.286	-2.735	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(CC)c(=O)[nH]c2=O)C[C@H]1O	27519412	SUWJEPAQXSCUHY-GIPNMCIBSA-N	280.280	-1.257	30	1	CAEF	
N#CC[C@@](O)(CO)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	13327910	NYBBODHIFBLFMJ-ZESFFYIMSA-N	293.272	-3.560	30	1	CAEF	in-man
C#C[C@]1(CO)O[C@@H](N2C=C(C)[C@H](O)NC2=O)[C@@H](O)[C@@H]1O	49015371	UMCKNIPIJOGGSR-OFKSJOQMSA-N	284.268	-2.324	30	1	CAEF	
N#C[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	73168819	GJHNNUNENTUWRP-OTZKOZDPSA-N	283.240	-2.712	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C)c(=O)[nH]c1=O	38978815	HBALXYGFMJGYHQ-GTQWGBSQSA-N	266.253	-1.595	30	1	CAEF	in-vitro
O=C1N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1O	53683743	IHDZZZHACPJCFJ-UXDJRKLDSA-N	264.190	-3.903	30	1	CAEF	in-vivo
O=C(O)C(C[C@@H](O)[C@@H](O)[C@H](O)C(=O)NO)C(=O)O	73273326	VSLDEPZFMVSUHA-WDCZJNDASA-N	267.190	-3.250	30	1	CAEF	
OC[C@H]1O[C@@H](Oc2ccc(/C=N\O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	40847162	LHLBYZOFSSUOQJ-MFRZPZKCSA-N	299.279	-1.327	30	1	CAEF	
CC(C)[C@H](C(=O)NO)C(=O)N[C@@H](CC(N)=O)C(=O)O	13741607	IOUYKIZTAQGCMY-FSPLSTOPSA-N	275.261	-1.791	30	1	CAEF	
N#C[C@@H]1[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O	58569064	VOLULCZCNIOZLQ-GCXDCGAKSA-N	252.230	-1.784	30	1	CAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	2356599620	HBCFZAXOSTUEHA-KVJUNOMYSA-N	271.269	-1.585	30	1	CAEF	
NCCN(N)C[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	19172764	ODAAZRWLWWTAJR-ZETCQYMHSA-N	262.318	-2.676	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O	28524856	WHJMDXSSGLASRF-IYFICAHNSA-N	284.268	-1.768	30	1	CAEF	
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	231935908	KVRQQFBSAHPTAB-AFFLNRCMSA-N	294.256	-3.761	30	1	CAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O	27641287	ZAXZBJSXSOISTF-ZJMZZVALSA-N	298.335	-1.046	30	1	CAEF	
C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)P(=O)(O)O	27321288	LPPYENHANXVMHL-WDSKDSINSA-N	281.253	-1.993	30	1	CAEF	
N#C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21	28644611	QBPSLYUXTXAENH-XEVJOGTHSA-N	292.255	-1.908	30	1	CAEF	
C=C(CCO)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	257489584	NABVFHUVYXEKSQ-ZCLKDUABSA-N	278.257	-2.732	30	1	CAEF	
CCC[C@@H]1OC(=O)C2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@@H]1[C@@H]2O	2356523604	XWZMFFQRQZVHBH-HIHBETSMSA-N	256.254	-1.128	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	100772396	JRCWYCAEAZEYNW-QFAFCUKJSA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@@H]1O	2356294850	FBXGOPXVEYMCKC-ILAIQSSSSA-N	295.299	-1.211	30	1	CAEF	
O=C[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2356445444	BKTHPEZTBMTHCL-LHFJCWDVSA-N	282.245	-4.276	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	100772398	JRCWYCAEAZEYNW-PCMHDCKPSA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
C[C@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)C(N)=C(C(N)=O)C1=O	2356497979	FNQWWARLQJTUHZ-KTTYBDMYSA-N	294.263	-2.584	30	1	CAEF	
C[C@@]1(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1C#N	2356648315	WIKISPGCKIJOQU-QPRFAZIUSA-N	275.257	-2.516	30	1	CAEF	
Cc1cn([C@H]2C/C(=[N+](/[O-])O)[C@H](CO)O2)c(=O)[nH]c1=O	27555210	DIPWEFBPZXLBNI-JGVFFNPUSA-N	271.229	-1.535	30	1	CAEF	
CC(C)[C@@H](CC(=O)NO)C(=O)N[C@@H](CC(N)=O)C(N)=O	13741619	VHTLSTYLOPJIKK-RQJHMYQMSA-N	288.304	-2.000	30	1	CAEF	
CC(C)[C@H](CC(=O)NO)C(=O)N[C@H](CC(N)=O)C(N)=O	26264961	VHTLSTYLOPJIKK-NKWVEPMBSA-N	288.304	-2.000	30	1	CAEF	
CC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26743208	QBTUEEGNEBHHIN-DLYFRVTGSA-N	281.268	-2.170	30	1	CAEF	
C[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC=O	62613077	WHCOESQZMYXDSU-RNFRBKRXSA-N	259.262	-2.002	30	1	CAEF	in-vitro
OC[C@H]1O[C@@H](Oc2ccc(/C=N/O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	101179731	LHLBYZOFSSUOQJ-XJMPOLSOSA-N	299.279	-1.327	30	1	CAEF	
O=C[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H](O)CO	2356529380	FAXWMPSCKRTWTN-LJKWOXLBSA-N	282.245	-4.276	30	1	CAEF	
N#Cc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCCO	49017887	LVRRCNVXIRQKQO-LPWJVIDDSA-N	293.279	-1.900	30	1	CAEF	
CO[C@]12C(=O)N3[C@H](N=C(N)N)CC[C@H]3C(=O)N1CC[C@H]2O	166780305	QNHBLJNVAIIENP-FLNNQWSLSA-N	297.315	-2.474	30	1	CAEF	
N#CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=CC1	238778084	XKONTUHRXXHKBX-NZFPMDFQSA-N	271.269	-1.585	30	1	CAEF	
Nc1ncnc2c1nnn2[C@@H](C=O)C[C@H](C=O)CO	27547023	LQYCFVSGYHXFFN-RNFRBKRXSA-N	264.245	-1.259	30	1	CAEF	
OC[C@@H]1O[C@H](O)[C@H](N(CCS)CCS)[C@H](O)[C@@H]1O	2356462349	NZLCOSKQDKWCNA-MBXMOIHESA-N	299.414	-2.052	30	1	CAEF	
C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO	38242097	OREXBHOVZRVWRA-VRGHXPGPSA-N	280.273	-3.288	30	1	CAEF	biogenic,in-vitro
Nc1ncnc2c1ncn2[C@@H]1C=C(CO)C(=O)[C@@H]1O	100670891	JRKNAVUJDINNOX-HZGVNTEJSA-N	261.241	-1.188	30	1	CAEF	
C=C(C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	2356515221	FMHJNIRDGYFPEC-RUEXUQCSSA-N	294.256	-3.761	30	1	CAEF	
C#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34148560	GKPDTWHZABYQDU-PEBGCTIMSA-N	268.225	-2.871	30	1	CAEF	
N[C@H](CS)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	50027551	LVNMAAGSAUGNIC-RNFRBKRXSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
CC[C@@H](C#N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356609391	YBXDDSPUDXLZCA-GSVPJAPCSA-N	261.274	-1.647	30	1	CAEF	
Nc1ncnc2c1NCN2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)O[C@H]12	40393484	QCGATMQXOOUIGO-GBSPZJCNSA-N	281.272	-2.518	30	1	CAEF	
NCCCCNC[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-]	5828611	STZADRVKDWYFAB-VIFPVBQESA-N	275.357	-1.482	30	1	CAEF	
C[C@@H](O)C(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O	100385975	UAIBVSYDGZVHAM-PHDIDXHHSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NO)[C@@H](O)[C@H]1O	13861531	JKMMPUVFRIXQOW-LKCKTBJASA-N	296.243	-2.467	30	1	CAEF	
C[C@@H]1O[C@H]2C[C@@H](O)[C@@]1(O)C1=C2C(O)=C(C(N)=O)C(=N)C1=O	2356650948	XGXZRIYLDVKOFX-GMUWBLGYSA-N	294.263	-1.534	30	1	CAEF	
N#C[C@@H]1[C@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	40662157	VOLULCZCNIOZLQ-HSLWUYEYSA-N	252.230	-1.784	30	1	CAEF	
C[C@H]1O[C@H]2C[C@@H](O)[C@@]1(O)C1=C2C(=O)C(N)=C(C(N)=O)C1=O	2356497977	FNQWWARLQJTUHZ-GLUYZGAKSA-N	294.263	-2.584	30	1	CAEF	
N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@H](O)[C@H]1O	1857540501	BRDWIEOJOWJCLU-LZDMXVKQSA-N	291.267	-1.857	30	1	CAEF	
CNC1=C(OC)C(=N[C@@H](CO)C(=O)O)C[C@](O)(CO)C1	2356815004	CNLKYUNBZZZZTJ-CABZTGNLSA-N	288.300	-1.533	30	1	CAEF	
Nc1ncnc2c1ncn2CCNCC(=O)NO	13860028	KFFNJKBDXIRXSA-UHFFFAOYSA-N	251.250	-1.497	30	1	CAEF	
C=C1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O	26579904	ZMQCNDMHAOLRNM-KHQFGBGNSA-N	253.258	-1.059	30	1	CAEF	
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@H]1O	85597661	QNKGXSIDHDDDHD-JQBXDKFVSA-N	298.335	-1.046	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccoc2)[C@H](O)[C@@H](O)[C@@H]1O	28525298	HNYCOYGEDIVKPX-UWEUOTEXSA-N	273.241	-1.570	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	28523747	ZBAKMJQOUSYXJI-UQGZEVSQSA-N	299.279	-1.457	30	1	CAEF	
O=C1C2=NC[C@H](O)CN(CCP(=O)(O)O)C2=C1O	100801310	XZNSQFBIGWIAGH-YFKPBYRVSA-N	276.185	-1.366	30	1	CAEF	
CC(=O)O[C@@H]1C=C[C@@H](NS(=O)(=O)ON)OC1	473087476	KGAWISYQCSARQK-RQJHMYQMSA-N	252.248	-1.445	30	1	CAEF	
Cn1c(=O)c2nc3[nH]nc(C#N)c(=O)n3c2n(C)c1=O	103207907	VEVCZDQVMOEJES-UHFFFAOYSA-N	273.212	-2.160	30	1	CAEF	
OC[C@@]12O/C(=N/c3ccccc3)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O	26577420	PSFQMRKUJZUIRS-FTEPDLOASA-N	280.280	-1.510	30	1	CAEF	
CC1(C)O[C@H]2[C@@H]3O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1	96901138	FDBMVHFEUAYZHR-JAKMQLQISA-N	281.286	-1.148	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15060512	NYBBODHIFBLFMJ-XRZDUACRSA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
CC(=O)C(=C[C@@H](O)[C@H](OC=O)[C@@H](O)COC=O)C(C)=O	27083837	UQTSLKXBLUBLCD-WOPDTQHZSA-N	288.252	-1.473	30	1	CAEF	
C=C1[C@@H](n2cc(C)c(N)nc2=O)O[C@H](CO)[C@@H]1O	27903873	ZMQCNDMHAOLRNM-MRTMQBJTSA-N	253.258	-1.059	30	1	CAEF	
N#Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	48998509	XIOWKWJXDQTVCE-IOSLPCCCSA-N	292.255	-2.108	30	1	CAEF	
C#CCn1c(=O)c(CO)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	1772603081	WHLIDIJFWUGLNA-HBNTYKKESA-N	296.279	-2.224	30	1	CAEF	
O=C[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356445445	BKTHPEZTBMTHCL-SAOQLZGZSA-N	282.245	-4.276	30	1	CAEF	
CCC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26730457	KEMXSRMOBORROJ-IHXVIFPJSA-N	295.295	-1.779	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257451974	JCEVIZQLLKDJRQ-PJGZEUCASA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC=O	13533974	WHCOESQZMYXDSU-BQBZGAKWSA-N	259.262	-2.002	30	1	CAEF	in-vitro
C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	26743364	WRJWRPFBIXAXCQ-PKIKSRDPSA-N	268.225	-2.849	30	1	CAEF	
C=N[C@H]1[C@@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O	27419969	QKXNNMVHDRYWLJ-IZJRFANQSA-N	254.246	-1.855	30	1	CAEF	
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)CS)C(N)=O	49089529	DKEHPBJLQNGCRD-XPUUQOCRSA-N	277.346	-1.981	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	2356471072	JRCWYCAEAZEYNW-OJUMWBOWSA-N	287.268	-2.614	30	1	CAEF	
CC(=O)OC[C@H]1O[C@H]([n+]2ccc(C#N)c(O)n2)[C@H](O)[C@@H]1O	49048539	LKATVKBLTFIRCD-BFLSOPEQSA-O	296.259	-1.871	30	1	CAEF	
CS(=O)(=O)O[C@@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O	1772584241	BJOVTFUDXABZSN-GKHCUFPYSA-N	258.248	-3.238	30	1	CAEF	
COC1=C(NCCO)C[C@](O)(CO)CC1=NCC(=O)O	2356806444	VTGIALAGBZABRU-GFCCVEGCSA-N	288.300	-1.531	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C[C@H](O)C1	238755347	JRCWYCAEAZEYNW-AMDVPWGISA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
C[S+](C)CC(O)(P(=O)(O)O)P(=O)(O)O	16052296	JAYKFPQXXHDSSF-UHFFFAOYSA-O	267.156	-1.134	30	1	CAEF	
NC(N)=NCCC[C@@H](N)C(=O)NC(CO)=C(O)O	100385968	PQELMWBVAMGIPK-RXMQYKEDSA-N	261.282	-2.239	30	1	CAEF	endogenous,in-vitro
C=C(C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	2356546422	KVRQQFBSAHPTAB-DTJAAUDXSA-N	294.256	-3.761	30	1	CAEF	
Cc1cn([C@H]2C/C(=N\O)[C@@H](CO)O2)c(=O)[nH]c1=O	3842486	ARUMXTDYCBOTPE-ATTZOULKSA-N	255.230	-1.045	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@@H](O)[C@@H]1O	100257459	QNKGXSIDHDDDHD-BSTFXRBUSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
CC(C)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356661487	CQWWASNOGSDPRL-QUIJIENNSA-N	261.274	-1.649	30	1	CAEF	
C=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	2356614288	OREXBHOVZRVWRA-QUIJIENNSA-N	280.273	-3.288	30	1	CAEF	
CC(=O)C(=C[C@H](O)[C@H](OC=O)[C@@H](O)COC=O)C(C)=O	27083843	UQTSLKXBLUBLCD-SRVKXCTJSA-N	288.252	-1.473	30	1	CAEF	
NC(=O)[C@@H]1[C@@H]2C[C@@H]2[C@@H]2CN1C(=O)N2OS(=O)(=O)O	218118773	UNKNDMBEBZEYLB-FSIIMWSLSA-N	277.258	-1.669	30	1	CAEF	
C=C(CO)[C@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416991	MQTLCYHUTVTHFO-GSVPJAPCSA-N	275.257	-2.756	30	1	CAEF	
O=C1C2=NC[C@@H](O)CN(CCP(=O)(O)O)C2=C1O	100801312	XZNSQFBIGWIAGH-RXMQYKEDSA-N	276.185	-1.366	30	1	CAEF	
CC(=O)C(=C[C@H](O)[C@@H](OC=O)[C@@H](O)COC=O)C(C)=O	27083830	UQTSLKXBLUBLCD-SDDRHHMPSA-N	288.252	-1.473	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2O)[C@@H](O)[C@@H](O)[C@H]1O	40540463	ZBAKMJQOUSYXJI-XURMZQLCSA-N	299.279	-1.457	30	1	CAEF	
N#Cc1c[nH]c2nc(N)nc(N[C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c12	1772616663	FDLNIALCQCFXKJ-CRYJXSNHSA-N	290.283	-1.321	30	1	CAEF	
NCCCNC(=O)[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-]	13809553	DOPUEVHMERWSRG-ZETCQYMHSA-N	275.313	-2.345	30	1	CAEF	
C#CCc1cn(C[C@@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O	26718044	IEPDSRFTHWOSQY-GXFFZTMASA-N	264.281	-1.297	30	1	CAEF	
N#C[C@@H]1[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@H]1O	29415602	VOLULCZCNIOZLQ-YGBUUZGLSA-N	252.230	-1.784	30	1	CAEF	
N#C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48995465	KVVXGGBOVOUTBB-CRKDRTNXSA-N	262.229	-1.449	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](N2C=C[C@H](N)NC2=O)[C@@H](O)[C@@H]1O	49015413	AHPUQKGGHKGABH-KJFVXYAMSA-N	269.257	-2.748	30	1	CAEF	
OC[C@@]12O/C(=N/c3ccccc3)N[C@H]1[C@H](O)[C@H](O)[C@@H]2O	36323407	PSFQMRKUJZUIRS-ATFQUMLSSA-N	280.280	-1.510	30	1	CAEF	
C=CCOc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	169319724	CCQMSHWEZVPXCU-FXBDTBDDSA-N	284.268	-1.258	30	1	CAEF	
OC[C@@H]1O[C@H](O)[C@H](N=Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O	2356773388	YEGCFQGBOCFKSA-CLPYTZEMSA-N	283.280	-1.389	30	1	CAEF	
C=C(C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	2356515220	FMHJNIRDGYFPEC-LMZCWSDNSA-N	294.256	-3.761	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](C=O)[C@@H](O)[C@H]1O	13604260	BEUJWCPBFAHQSP-GCXDCGAKSA-N	263.257	-1.110	30	1	CAEF	
Cc1cn([C@@H]2C=CC(=O)[C@@H](CO)O2)c(=O)[nH]c1=O	26567556	PKCKVHWBOKPQOR-BDAKNGLRSA-N	252.226	-1.140	30	1	CAEF	
C#Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O	3611840	YEEGMPUOCRQFRV-ODHVRURNSA-N	270.216	-1.893	30	1	CAEF	
OC[C@H]1O[C@@H](Oc2ccc(/C=N\O)cc2)[C@H](O)[C@H](O)[C@@H]1O	45261400	LHLBYZOFSSUOQJ-YNAYFZSJSA-N	299.279	-1.327	30	1	CAEF	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1	27414251	ZVJRUYLDONXPQT-GISOBZBCSA-N	294.267	-1.408	30	1	CAEF	investigational
C#Cc1cn([C@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27440037	HBUSXKISTZAAQX-KXUCPTDWSA-N	266.253	-1.799	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@H]([C@]34CO4)[C@@]2(CO)CC1=O	2356424089	ITCSWEBPTQLQKN-YDQFZURESA-N	282.292	-1.228	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15060511	NYBBODHIFBLFMJ-ZBJKAAEASA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O	49048374	OQDWBAJEGQAHMZ-XPUUQOCRSA-N	293.414	-1.043	30	1	CAEF	
C[C@@H](O)[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100388096	IFKJDUYHYMVTRW-IYSWYEEDSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
N#C[C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	2356599621	HBCFZAXOSTUEHA-NAFSEIKSSA-N	271.269	-1.585	30	1	CAEF	
O=C1N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1O	5829994	IHDZZZHACPJCFJ-PAFFDYNNSA-N	264.190	-3.903	30	1	CAEF	
N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	27410255	JPZAGUPJWMHSFM-JWIUVKOKSA-N	253.214	-2.073	30	1	CAEF	
NC(N)=NCCC(O)(P(=O)(O)O)P(=O)(O)O	5828696	AOIXVCKLMKQFPC-UHFFFAOYSA-N	277.110	-2.349	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)C[C@H]1O	27518677	XDHLSXXFUCIEFB-NQYJQULFSA-N	290.283	-1.365	30	1	CAEF	
C=C(CCO)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	169636783	NABVFHUVYXEKSQ-LPZLMQDUSA-N	278.257	-2.732	30	1	CAEF	
C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O	84596670	AOBXNRJISYWUOA-VUXODMRMSA-N	290.279	-1.747	30	1	CAEF	
N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	13523584	XOKJUSAYZUAMGJ-WJOUQXRDSA-N	291.267	-1.503	30	1	CAEF	
CC(=O)O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)NO	169310946	QFQURTXHNBNRAN-RFZPGFLSSA-N	273.134	-2.106	30	1	CAEF	
C=CC[C@]1(OC(C)=O)[C@@H]2OC(=O)[C@@]1(O)OC[C@@H]2O	32068521	AAVGWAACBKBXKH-GISOBZBCSA-N	258.226	-1.131	30	1	CAEF	
C#CC[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26736733	APVASZJDXKPNNI-LZDMXVKQSA-N	281.268	-2.170	30	1	CAEF	
NOC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H]([C@@H](O)[C@H](O)CO)O1	2356826019	HVBVAVWNUABBPW-QTMLJZJBSA-N	283.233	-4.683	30	1	CAEF	
C[C@@](N)(CNCC(=O)N1CCC[C@H]1C#N)C(=O)O	26673678	HKKLRQWTZCSVST-GZMMTYOYSA-N	254.290	-1.107	30	1	CAEF	
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27328740	QCWBIPKYTBFWHH-ODXREFDESA-N	268.225	-2.871	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccco2)[C@@H](O)[C@@H](O)[C@H]1O	40834082	IVPMSGVNQFUZSA-CCNKITOUSA-N	273.241	-1.570	30	1	CAEF	
OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccc(Cl)nn1	6010037	XWFWRUGPCUVMQT-BPPRACIMSA-N	276.680	-1.397	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	28523857	SPQNEDLVEZZIDL-CUDRJKICSA-N	283.280	-1.163	30	1	CAEF	
NC(=O)CC(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O	100385887	VJRBPYIZDYWMBH-YFKPBYRVSA-N	288.308	-2.356	30	1	CAEF	endogenous,in-vitro
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	897471	HBCFZAXOSTUEHA-NEJQNHLGSA-N	271.269	-1.585	30	1	CAEF	
CC(=O)O[C@H]1C=C[C@H](NS(=O)(=O)ON)OC1	473087471	KGAWISYQCSARQK-NKWVEPMBSA-N	252.248	-1.445	30	1	CAEF	
CO[C@@H](CO)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71341698	IUSZCCXEFRSYFB-RWFUDXMRSA-N	269.339	-2.931	30	1	CAEF	
C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C#CC#CC[C@@H](C)O	2356423142	OPLQVLKYKXINFN-QNWJLWSRSA-N	254.282	-1.606	30	1	CAEF	
CC(=O)N[C@H]1NC[C@H](C(=O)O)[C@@H](N=C(N)N)[C@@H]1O	26578296	MACBEMMHKQZVCL-BNHYGAARSA-N	259.266	-3.245	30	1	CAEF	
N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	100772394	JRCWYCAEAZEYNW-GVAHOYCQSA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
NCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	64744403	FIEAJLVWZLIPFG-JNDIHVLESA-N	291.373	-2.087	30	1	CAEF	
N=C(N)NCCC[C@@H](NC(=O)[C@H](N)CS)C(=O)O	33976620	RGTVXXNMOGHRAY-PHDIDXHHSA-N	277.350	-1.924	30	1	CAEF	endogenous,in-man
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	84671503	DSYJZEAWLKMMLW-ZBGLXGBJSA-N	298.251	-3.510	30	1	CAEF	in-vitro
CC(=O)N(CCn1cnc2c(N)ncnc21)CC(=O)NO	13860032	HXRXHOIINKXPSB-UHFFFAOYSA-N	293.287	-1.238	30	1	CAEF	
C=C(C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	15104392	KVRQQFBSAHPTAB-VTCYPYTCSA-N	294.256	-3.761	30	1	CAEF	
N=C(N)/N=C(\N)NCC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	299804711	VGLPSWZOFZEZLO-BNHYGAARSA-N	261.282	-3.344	30	1	CAEF	
C=C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O	84586792	XIBLCLHWSMWYFL-VUXODMRMSA-N	292.295	-1.194	30	1	CAEF	
C[C@@H](CC#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238736255	HMHWOCAKHBBOPZ-OVHRRVLLSA-N	261.274	-1.647	30	1	CAEF	
NCCCC[C@H](NC(=O)CNC(=O)CS)C(N)=O	48939591	IJFPKHWEXPANPS-ZETCQYMHSA-N	276.362	-1.869	30	1	CAEF	
C=C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	26736041	MTSAXKPRDLQPAQ-DYUFWOLASA-N	269.257	-2.007	30	1	CAEF	
NCCC[C@@H](O)C[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	14977560	JQJDNJUXEQFXTG-DTWKUNHWSA-N	276.341	-1.320	30	1	CAEF	
C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26741213	KNGMLOFYXFWJLZ-YNCDLQQUSA-N	268.225	-2.849	30	1	CAEF	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H](CC2)C(=O)[C@@H]2O[C@@H]2[C@H]1O	7998752	UUENDUSKLISBQL-RATXRWOQSA-N	267.241	-2.380	30	1	CAEF	
NC(=O)C[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100386005	XQFRZOVPMYJEEL-RXMQYKEDSA-N	288.308	-2.356	30	1	CAEF	endogenous,in-vitro
O=C[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)CO	2356529381	FAXWMPSCKRTWTN-QREDYGCMSA-N	282.245	-4.276	30	1	CAEF	
N#C[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O	29415599	VOLULCZCNIOZLQ-MTSNSDSCSA-N	252.230	-1.784	30	1	CAEF	
C[C@@H](O)[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	34018283	HYLXOQURIOCKIH-DSYKOEDSSA-N	275.309	-2.683	30	1	CAEF	endogenous,in-vitro
C#C[C@H](O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49125875	HDHDZFOKOBYFND-IMWZPAFNSA-N	291.267	-1.978	30	1	CAEF	
CC(C)(CC#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85880573	GDSYPXWUHMRTHT-VAPHQMJDSA-N	261.274	-1.505	30	1	CAEF	in-man
C#CC#C[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257451973	JCEVIZQLLKDJRQ-LVTVNPDKSA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
N#Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c12	49125823	DMLAZCFNKJSYMZ-FCKMSMMTSA-N	293.239	-1.985	30	1	CAEF	
C=C[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775212	JIMWXFWXOSWLSG-AZVNGCGHSA-N	250.247	-2.650	30	1	CAEF	
CC(=O)C(=C[C@H](O)[C@H](OC=O)[C@H](O)COC=O)C(C)=O	40701019	UQTSLKXBLUBLCD-TUAOUCFPSA-N	288.252	-1.473	30	1	CAEF	
CN1N/C(=C\C(=O)O)C(=O)c2c(O)nc(N)nc21	957698229	ZVWXSTAZLZJZNR-IHWYPQMZSA-N	251.202	-1.130	30	1	CAEF	
O=C1C=CC(=CNNc2nnc3c(=O)[nH]c(=O)[nH]c3n2)C=C1	13130431	UGSOWLQOEPLSFA-UHFFFAOYSA-N	299.250	-1.103	30	3	CAEF	
C=C(C)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356759136	KVHIMSJVFJPBKJ-QHAQEBJBSA-N	259.258	-1.729	30	1	CAEF	
CC[C@@](C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356391625	WEWBWVMTOYUPHH-JXVKQMKBSA-N	261.274	-1.505	30	1	CAEF	
CCC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26737038	SMPMIXWAZWGWTO-IHXVIFPJSA-N	296.279	-2.068	30	1	CAEF	
C=C(CO)[C@H](C#N)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238736405	MQTLCYHUTVTHFO-CFNOZWBQSA-N	275.257	-2.756	30	1	CAEF	
CC(C)(O)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356650606	LBMQUNIFJVEIBB-RERUZZKTSA-N	277.273	-2.534	30	1	CAEF	
NC1=NON/C1=C(/N)N/N=C/C1=CC(=O)C(=O)C=C1	100509892	ZDCKQFXAMPYFJN-IHCITWADSA-N	262.229	-1.869	30	3	CAEF	
C=CCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H]1O	299815842	IYSKAQMLNJJCLL-ZTKNNBQKSA-N	284.286	-2.116	30	1	CAEF	
CC(C)[C@@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356661488	CQWWASNOGSDPRL-UUFBCVLASA-N	261.274	-1.649	30	1	CAEF	
OC[C@@H]1O[C@H](O)[C@H](N=Cc2ccc(O)cc2)[C@H](O)[C@@H]1O	2356773391	YEGCFQGBOCFKSA-QWQWKMKNSA-N	283.280	-1.389	30	1	CAEF	
C=C1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21	96904368	QVYKLGFZEWRBLU-CDOJRTKCSA-N	264.241	-1.074	30	1	CAEF	
C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	3787133	PIJIKFZUICMOIF-DJLDLDEBSA-N	268.294	-1.125	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](C=O)[C@H]1C=O	40676479	VHBOIJLBNZIZQB-MEUQOTJWSA-N	291.267	-1.072	30	1	CAEF	
O=S(=O)(O)OCCC[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	58534578	WUDSIPAKGUJAHB-ITOYFRGTSA-O	289.351	-2.090	30	1	CAEF	
CN(C)N/N=C1/N=c2c(=O)n(C)c(=O)n(C)c2=N1	15952689	ZCUPQVBHHZCYRI-WQLSENKSSA-N	251.250	-3.326	30	3	CAEF	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](OS(=O)(=O)O)C(=O)O	230540577	OXFPUTVGMDTUNO-SKNVOMKLSA-N	274.203	-3.459	30	1	CAEF	in-vitro
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2NCC[C@@H]2N1C	2356817762	DNDPWWOTWPSZHN-NTZNESFSSA-N	278.356	-1.323	30	1	CAEF	
N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)O	33976621	RGTVXXNMOGHRAY-WDSKDSINSA-N	277.350	-1.924	30	1	CAEF	endogenous,in-vitro
O=C1CC=C2C=CC=C(S(=O)(=O)NCC(=O)NO)N2C1	55685113	JQWAMSPPHCZBMQ-UHFFFAOYSA-N	299.308	-1.019	30	1	CAEF	
C[C@@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)C1=C2C(=O)C(C(N)=O)=C(N)C1=O	100305004	LPYSGWGVFQFKJA-HEPICLBGSA-N	294.263	-2.584	30	1	CAEF	in-vitro
CS(=O)(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O	1772584242	BJOVTFUDXABZSN-NYMZXIIRSA-N	258.248	-3.238	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@H]([C@]2(CO)CC1=O)[C@@]31CO1	2356424088	ITCSWEBPTQLQKN-WMTFQQHLSA-N	282.292	-1.228	30	1	CAEF	
N#Cc1ccccc1NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	5822371	RBGCGCJZQWJJNF-DDHJBXDOSA-N	294.263	-1.861	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28524546	UFLVXQNCBOXFRV-JKDFJRTMSA-N	299.279	-1.457	30	1	CAEF	
N#Cc1nc2nc([C@@H](O)[C@@H](O)CO)[nH]c2nc1C#N	586891473	QPFUMJWEQXYYIW-BQBZGAKWSA-N	260.213	-1.517	30	1	CAEF	
O=C[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)CO	13507833	RIOZVCDMYGAYCJ-HSUXUTPPSA-N	260.135	-3.260	30	1	CAEF	in-vitro
C#Cc1cn([C@@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27440020	HBUSXKISTZAAQX-GUBZILKMSA-N	266.253	-1.799	30	1	CAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	36430089	VVIJADJDBPHCKC-WHNOBIIHSA-N	291.267	-1.977	30	1	CAEF	
C=C[C@@H]1O[C@]2(CC(=O)O)[C@@H](C(=O)N[C@H]2C(=O)O)[C@@H]1O	299867045	PRVPNPXAFPXSPY-QYPVHALMSA-N	271.225	-1.655	30	1	CAEF	
CC(=O)OC[C@](C)(O)C#C[C@]12O[C@@H]1[C@H](O)C=C[C@H]2O	2356500648	YWMRWOLAMZENAG-SYLRKERUSA-N	268.265	-1.267	30	1	CAEF	
CN(N)N/N=C1/N=c2c(=O)n(C)c(=O)n(C)c2=N1	15952904	GZEQRMRBKRACJA-GHXNOFRVSA-N	252.238	-4.082	30	3	CAEF	
C[C@H](O)[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100388107	IFKJDUYHYMVTRW-FSPLSTOPSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
O=C1N[C@]2(O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)N1O	169305269	IHDZZZHACPJCFJ-IMVJXDEOSA-N	264.190	-3.903	30	1	CAEF	
O=C1CN(/N=C\C2=CC(=O)/C(=[N+](/[O-])O)O2)C(=O)N1	238779711	FBSMONFRHXBFAH-MBXJOHMKSA-N	254.158	-1.695	30	1	CAEF	
C#CC#C[C@@H](O)CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257451976	JCEVIZQLLKDJRQ-ZEPSMKPISA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
CNC1=C(OC)C(=N[C@H](CO)C(=O)O)C[C@@](O)(CO)C1	2356815003	CNLKYUNBZZZZTJ-BXKDBHETSA-N	288.300	-1.533	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	26743238	JPVIDVLFVGWECR-PKIKSRDPSA-N	267.241	-2.560	30	1	CAEF	
C#CCc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O	26718034	IEPDSRFTHWOSQY-GWCFXTLKSA-N	264.281	-1.297	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257498599	NYBBODHIFBLFMJ-CQZONYGUSA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
CC1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)CO1	2356437128	IBWIDYNKCGIMFM-BIIVNPBRSA-N	276.241	-2.366	30	1	CAEF	
C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2O[C@H]2[C@@H]1O	2356784135	NJGZQIHHRJQQCW-WCPZEUGVSA-N	292.284	-2.906	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@H](O)C1	5157174	JRCWYCAEAZEYNW-PTPBXQLCSA-N	287.268	-2.614	30	1	CAEF	in-man
N#C/N=C(/N)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	49018492	NZSOIABJIYNPAH-JEMLMZEFSA-N	268.233	-2.924	30	1	CAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	299809767	VGOBMZODASRRHH-UOLFYFMNSA-N	283.371	-1.175	30	1	CAEF	
NC(=S)NN=CCn1cc([N+](=O)[O-])c(O)nc1=O	254096669	ZJIXYSXDSURNRQ-UHFFFAOYSA-N	272.246	-1.324	30	3	CAEF	
CC(C)[C@@H](CC(=O)NO)C(=O)N[C@H](CC(N)=O)C(N)=O	26264955	VHTLSTYLOPJIKK-RNFRBKRXSA-N	288.304	-2.000	30	1	CAEF	
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c(=O)[nH]c1=O	27903403	JZLACCZKTTXRTJ-ZXFLCMHBSA-N	274.660	-1.003	30	1	CAEF	
CC(=O)N[C@@H](CS)C(=O)NCCO[N+](=O)[O-]	1535545	IOSLYXJLWUXIKC-LURJTMIESA-N	251.264	-1.255	30	1	CAEF	
CC(C)(CC#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489023	GDSYPXWUHMRTHT-MBXMOIHESA-N	261.274	-1.505	30	1	CAEF	endogenous,world
N#CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	113896626	QOJMEKKFSSPMRF-RKQHYHRCSA-N	295.291	-1.069	30	1	CAEF	
O=C1CC[C@@H](N2C(=O)C3=C[C@@H]4O[C@@H]4C=C3C2=O)C(=O)N1	95617642	MNALUCRLHVMELD-HLTSFMKQSA-N	274.232	-1.206	30	1	CAEF	endogenous,world
CC(C)(CC#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489025	GDSYPXWUHMRTHT-LOLPMWEVSA-N	261.274	-1.505	30	1	CAEF	endogenous,world
C#CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	40846255	SAKNTPDHEDSZME-JTQLQIEISA-N	256.302	-1.379	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O	28523770	JXSIHCPDKJXESO-IBUXGPOPSA-N	284.268	-1.768	30	1	CAEF	
NC(N)=NC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	139287743	VEUWURBNMTVAHI-QZABAPFNSA-N	280.306	-4.066	30	1	CAEF	
Cn1c(=O)c2nc3nnc(C#N)c(N)n3c2n(C)c1=O	1663261	XXBZUFNNHXTBSP-UHFFFAOYSA-N	272.228	-1.871	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@H]([C@]2(CO)CC1=O)[C@]31CO1	2356424086	ITCSWEBPTQLQKN-DDASBUEYSA-N	282.292	-1.228	30	1	CAEF	
CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(N)=O	28969559	YOKKTTCOJDMJCZ-UGKPPGOTSA-N	281.268	-2.035	30	1	CAEF	
CC(C)[C@@H](C(=O)NO)C(=O)N[C@@H](CC(N)=O)C(=O)O	13741606	IOUYKIZTAQGCMY-CAHLUQPWSA-N	275.261	-1.791	30	1	CAEF	
O=C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)[C@@H](O)[C@H](O)[C@@H](O)CO	85531734	YIMATNRWPCRPAU-OXGAQCCNSA-N	290.272	-3.976	30	1	CAEF	biogenic,in-vitro
CC(C)(CC#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489027	GDSYPXWUHMRTHT-VFCFLDTKSA-N	261.274	-1.505	30	1	CAEF	endogenous,world
C[C@](N)(CNCC(=O)N1CCC[C@H]1C#N)C(=O)O	26673681	HKKLRQWTZCSVST-KWQFWETISA-N	254.290	-1.107	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@](S)(CO)[C@@H](O)[C@H]1O	28571006	LZFOUFQCUKYPLK-FXUQCPSJSA-N	299.312	-1.723	30	1	CAEF	
NC(N)=NCCC[C@H](N)C(=O)NC(CO)=C(O)O	100385971	PQELMWBVAMGIPK-YFKPBYRVSA-N	261.282	-2.239	30	1	CAEF	endogenous,in-vitro
CC(=O)OC[C@](C)(O)C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@H]2O	2356500649	YWMRWOLAMZENAG-ZOLYEBIHSA-N	268.265	-1.267	30	1	CAEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@H]1O	2356294854	FBXGOPXVEYMCKC-UVOCVTCTSA-N	295.299	-1.211	30	1	CAEF	
N/C(=N\CCC[C@@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O	3870020	KDZOASGQNOPSCU-RITPCOANSA-N	290.276	-1.989	30	1	CAEF	in-vitro
OC[C@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	28875097	UOUAEIUEKYLOBU-JGGROAPSSA-N	255.312	-3.585	30	1	CAEF	
C=C[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775219	JIMWXFWXOSWLSG-WJACCPHDSA-N	250.247	-2.650	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1O	53230341	PQIWFSXXTFODHW-WYOJIJJFSA-N	270.216	-1.871	30	1	CAEF	
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C#CC#CC[C@@H](C)O	2356423143	OPLQVLKYKXINFN-RXGFPQBGSA-N	254.282	-1.606	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1S	95862960	VLRCFULRQZKFRM-SXVXDFOESA-N	283.313	-1.043	30	1	CAEF	
COC1=C(N)C[C@](O)(CO)CC1=N[C@@H](CO)C(=O)O	2356789748	DQSPXKUKKXDNIL-GZMMTYOYSA-N	274.273	-1.793	30	1	CAEF	
C=CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	28636895	AUHUARNBAGEYFM-HBNTYKKESA-N	278.264	-1.285	30	1	CAEF	
C#Cc1c(C(N)=O)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	72176763	XCTIXFNJHRWGGY-VPCXQMTMSA-N	268.229	-3.030	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H](C=O)OC(CO)CO	28771734	JZCOGIQYVGIHGY-SSDOTTSWSA-N	267.245	-1.524	30	1	CAEF	
N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O	13687227	PWFBZASPUNGGAM-KVQBGUIXSA-N	268.291	-2.251	30	1	CAEF	in-vitro
NC(N)=NC(=S)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	26253610	VEUWURBNMTVAHI-YDMGZANHSA-N	280.306	-4.066	30	1	CAEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2NCC[C@H]2N1C	2356817763	DNDPWWOTWPSZHN-WZRBSPASSA-N	278.356	-1.323	30	1	CAEF	
C=C(CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489917	SQRUWMQAWMLKPR-CDDJKKQXSA-N	278.257	-2.732	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=N\O)[C@@H](O)[C@H]1O	95544887	PQUIYLVBEAXSHI-CYSPMYMISA-N	280.244	-1.512	30	1	CAEF	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N\Nc1ccccc1	238741918	MAKRUZFBMOBWLJ-BPVRBGENSA-N	270.285	-1.480	30	1	CAEF	
COC1=C(N)C[C@](O)(CO)CC1=N[C@H](CO)C(=O)O	2356789751	DQSPXKUKKXDNIL-LDYMZIIASA-N	274.273	-1.793	30	1	CAEF	
C#Cc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1N	49017068	DVPHMOLRAZDTOU-UZRKRJFESA-N	251.242	-1.554	30	1	CAEF	
CC/N=C(\S)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26844302	VGOBMZODASRRHH-SHGPDSBTSA-N	283.371	-1.175	30	1	CAEF	
O=S(=O)(O)/N=C(\O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O	27767085	LBAFYPBFDHRFIB-MBMOQRBOSA-N	273.219	-2.841	30	1	CAEF	
NCCC[C@H](O)C[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	14977557	JQJDNJUXEQFXTG-IUCAKERBSA-N	276.341	-1.320	30	1	CAEF	
C=CCO[C@@H]1O[C@H](CS(=O)(=O)O)[C@H](O)[C@@H](O)[C@H]1O	17192548	IYSKAQMLNJJCLL-ANZWQOBJSA-N	284.286	-2.116	30	1	CAEF	
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1ccc(N)nc1=O	299858000	PLNJGOGOWHECCT-SSQAQTMGSA-N	284.247	-1.518	30	1	CAEF	
O=C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@@H](O)CO	2356626481	ZWBMPCZJKOBZLF-MIELWEBNSA-N	282.245	-4.276	30	1	CAEF	
C=C1[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H](O)[C@H]1CO	29484082	REGXGANNNMTWAW-LKEDHPFLSA-N	277.284	-1.150	30	1	CAEF	
O=S(=O)(O)OCCC[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	198024241	WUDSIPAKGUJAHB-OSBXHZLRSA-O	289.351	-2.090	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(N)=O	48998176	IINGIIZUUMSXOK-PNHWDRBUSA-N	267.241	-2.425	30	1	CAEF	
N/C(=N/O)c1ncn([C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O)n1	169319719	HDVSBRVLUFTSPQ-AFCXAGJDSA-N	258.238	-3.050	30	1	CAEF	
N#Cc1nc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2nc1C#N	586889748	MQUDEGVRWBVVMX-WDSKDSINSA-N	274.196	-1.425	30	1	CAEF	
C=C(CO)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416992	MQTLCYHUTVTHFO-QHAQEBJBSA-N	275.257	-2.756	30	1	CAEF	
OC[C@@]1(O)[C@H]2O/C(=N/c3ccccc3)N[C@H]2[C@H](O)[C@H]1O	26579235	WWMAKEJMUWTUCR-JPYZYGQNSA-N	280.280	-1.510	30	1	CAEF	
N=C(N)/N=C(\N)NC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	253701782	LWXCWGRSUNDHRX-ZSNZIGRDSA-N	263.254	-4.416	30	1	CAEF	
C[S@@+](=O)(CC[C@H](N)C(=O)O)NP(=O)(O)O	2356696857	WJFXHLUMJIAOPD-DJBYBYECSA-O	261.216	-1.485	30	1	CAEF	
CC#Cc1cn([C@@H]2CO[C@@H](CO)[C@H](O)C2)c(=O)[nH]c1=O	40496565	HXHSZXRAJSOPBL-AXFHLTTASA-N	280.280	-1.409	30	1	CAEF	
O=C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)[C@H](O)CO	2356626483	ZWBMPCZJKOBZLF-ZLKPWMNPSA-N	282.245	-4.276	30	1	CAEF	
N/C(Cc1ccccc1)=N\[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169716803	DDSRVKRXLWZHJG-JTDRMQGGSA-N	296.323	-1.614	30	1	CAEF	
CC(=O)/C=C/n1c(=O)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	28021707	NDUHDNDALDBZQW-IUPIQZSASA-N	296.279	-1.290	30	1	CAEF	
OC[C@H]1O[C@@H](O/N=C/c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O	28525502	IVPMSGVNQFUZSA-MOIQCLJSSA-N	273.241	-1.570	30	1	CAEF	
C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)c2n1	98208825	QQEYBKXSSQIJRJ-JJNLEZRASA-N	293.258	-1.022	30	1	CAEF	in-vitro
C#COc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	28637088	IMRPVCLWHMDNBA-NBEYISGCSA-N	268.225	-1.853	30	1	CAEF	
C=C1[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1n1cnc2c(N)ncnc21	36295056	REGXGANNNMTWAW-PEBGCTIMSA-N	277.284	-1.150	30	1	CAEF	
CS(=O)(=O)OC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	58503048	QQELGSQNRQUROT-LQOSVEJXSA-N	272.275	-3.195	30	1	CAEF	
C=CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	117461554	RFYRJQYZBZAHNY-JGKVKWKGSA-N	260.315	-1.328	30	1	CAEF	in-vitro
NC(N)=NC(=S)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	26253617	VEUWURBNMTVAHI-BSQWINAVSA-N	280.306	-4.066	30	1	CAEF	
CC(C)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356661486	CQWWASNOGSDPRL-QHAQEBJBSA-N	261.274	-1.649	30	1	CAEF	
C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(N)=O	12503266	FOOBQHKMWYGHCE-UWVGGRQHSA-O	298.367	-1.143	30	1	CAEF	in-vivo
OC[C@@H]1O[C@@H](O/N=C/c2cccc(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	28523248	KUSOXSURUHPSMR-KYIKHKOZSA-N	299.279	-1.457	30	1	CAEF	
CC1=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)[C@@H](C)O1	104359668	ZCBCXLRKTUDKOP-WOZABILBSA-N	290.268	-1.978	30	1	CAEF	in-man
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OC)O1	96095652	IMKBELSZGHUWES-SANCVJEGSA-N	292.284	-1.512	30	1	CAEF	in-vitro
O=C[C@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	238730832	BKTHPEZTBMTHCL-IJQGAOOBSA-N	282.245	-4.276	30	1	CAEF	
CC(C)(O)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238739301	LBMQUNIFJVEIBB-JQRWTQJCSA-N	277.273	-2.534	30	1	CAEF	
CCCC/N=C(/N)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	49020274	OFTZWLYGPKNBJC-HNBLOZHYSA-N	299.331	-1.605	30	1	CAEF	
CC(C)[C@@H](CC(=O)NO)C(=O)N[C@@H](CC(N)=O)C(=O)O	13741617	ZBBNDIIQSGINFD-RQJHMYQMSA-N	289.288	-1.401	30	1	CAEF	
CNC(=O)/N=C(/N)NCCC[C@H](NC(C)=O)C(=O)NC	24974824	IHUKVJKKTBLTEE-QMMMGPOBSA-N	286.336	-1.739	30	1	CAEF	in-vitro
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O	40540462	ZBAKMJQOUSYXJI-PMJJJPILSA-N	299.279	-1.457	30	1	CAEF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(=O)NO	40864644	UDIYMRNFTSWTPA-SFYZADRCSA-N	275.305	-1.087	30	1	CAEF	
N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CS)C(=O)O	50027106	MAJYPBAJPNUFPV-NKWVEPMBSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
C#C[C@H]1[C@H](O)[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	26174400	ZMEWUTQYJCMMHP-HJGDQZAQSA-N	266.253	-1.655	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@H]1O	40540538	KUSOXSURUHPSMR-PMJJJPILSA-N	299.279	-1.457	30	1	CAEF	
N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O	13687231	PWFBZASPUNGGAM-HCWXCVPCSA-N	268.291	-2.251	30	1	CAEF	in-vitro
O=C[C@H](OS(=O)(=O)O)[C@@H](O)CC(=O)C(=O)O	87528525	WFKZEQZRFIPKIF-UCORVYFPSA-N	256.188	-2.222	30	1	CAEF	in-vitro
CC[C@@H](C#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	139687953	YBXDDSPUDXLZCA-OVHRRVLLSA-N	261.274	-1.647	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1O	53293830	PWLLLMWASDSQEK-ZOWUKKRWSA-N	284.243	-1.563	30	1	CAEF	
NC(N)=NCCCNCCCCNCCCN=C(N)N	5113211	CYSWYEPQUKYBPE-UHFFFAOYSA-N	286.428	-1.727	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@@H](O)C1	5134840	JRCWYCAEAZEYNW-RWHZVYADSA-N	287.268	-2.614	30	1	CAEF	in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=N/O)[C@@H](O)[C@H]1O	13762053	PQUIYLVBEAXSHI-GKICBIBPSA-N	280.244	-1.512	30	1	CAEF	
N#C[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@@H](O)C1	5134843	JRCWYCAEAZEYNW-LTDQNYPCSA-N	287.268	-2.614	30	1	CAEF	in-man
Nc1ncnc2c1ncn2CCCNCC(=O)NO	13860029	QDYPIYTXLGBVSK-UHFFFAOYSA-N	265.277	-1.106	30	1	CAEF	
CC(C)[C@H](CC(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)O	26251647	ZBBNDIIQSGINFD-NKWVEPMBSA-N	289.288	-1.401	30	1	CAEF	
C#C[C@]1(CO)O[C@H](N2C=C(C)[C@@H](O)NC2=O)[C@@H](O)[C@@H]1O	49015359	UMCKNIPIJOGGSR-GOVZDWNOSA-N	284.268	-2.324	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	28523250	KUSOXSURUHPSMR-UQGZEVSQSA-N	299.279	-1.457	30	1	CAEF	
C=C(C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	14824540	FMHJNIRDGYFPEC-YULWYQLHSA-N	294.256	-3.761	30	1	CAEF	
CC1=C[C@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@H]1O	85849772	QNKGXSIDHDDDHD-DYYUSHNQSA-N	298.335	-1.046	30	1	CAEF	in-man
CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	27737341	PXCHYHBELCFZQQ-HBNTYKKESA-N	280.280	-1.061	30	1	CAEF	
N#C[C@]1(CO)O[C@@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	70451009	MGWCXJDKHMCXRL-ADJSSZMCSA-N	291.256	-3.544	30	1	CAEF	biogenic,in-vitro
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C[C@@H](O)CCO	14977552	YWGBRTXKLROAHL-YUMQZZPRSA-N	263.298	-1.677	30	1	CAEF	
O=C1C(O)=C(O)O[C@@H]1[C@@H](O)COP(=O)(O)O	100029375	HKRWVKRYLJWERJ-JLAZNSOCSA-N	256.103	-1.290	30	1	CAEF	in-vitro,metabolite
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](C=O)[C@@H]1C=O	29482571	VHBOIJLBNZIZQB-QZOVBDONSA-N	291.267	-1.072	30	1	CAEF	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2NCC[C@H]2N1C	2356817761	DNDPWWOTWPSZHN-NQBHXWOUSA-N	278.356	-1.323	30	1	CAEF	
Nc1nc2[nH]cc(CN[C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)c2c(=O)[nH]1	87528805	JSGKREWPBLKPCZ-OKNNCHMLSA-N	293.283	-2.206	30	1	CAEF	in-vitro
N#Cc1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	96900647	OVMLHUOJIHJQPZ-BNDIWNMDSA-N	281.264	-1.263	30	1	CAEF	
NC(N)=NCCC[C@H](N)C(=O)NC(CS)=C(O)O	100385902	AJTVGXXQZLNYQF-YFKPBYRVSA-N	277.350	-1.302	30	1	CAEF	endogenous,in-vitro
O=C1N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1O	12502090	IHDZZZHACPJCFJ-AZDHXYLBSA-N	264.190	-3.903	30	1	CAEF	
C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(C)c(=O)[nH]c1=O	71318524	DLIAUFOGFUGUDS-WEDXCCLWSA-N	254.242	-1.348	30	1	CAEF	
NC(N)=NC(=O)c1ncc(NCC(=O)O)nc1N	84614808	BZXOXDNHASNJPU-UHFFFAOYSA-N	253.222	-2.031	30	1	CAEF	
N#C[C@@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C[C@H](O)C1	5157171	JRCWYCAEAZEYNW-AOBMHGRSSA-N	287.268	-2.614	30	1	CAEF	in-man
Nc1ncnc2c1nnn2[C@H](C=O)C[C@@H](C=O)CO	27547026	LQYCFVSGYHXFFN-BQBZGAKWSA-N	264.245	-1.259	30	1	CAEF	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](C#N)[C@@H]2O)c(=O)[nH]c1=O	29465359	DWXOIPDJUIXUPY-VEVYYDQMSA-N	267.241	-1.765	30	1	CAEF	
OC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H]2N/C(=N\c3ccccc3)O[C@@H]21	26579232	WWMAKEJMUWTUCR-CCJOIDDDSA-N	280.280	-1.510	30	1	CAEF	
C#C[C@@H]1[C@H](CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O	40655991	ZMEWUTQYJCMMHP-LOKLDPHHSA-N	266.253	-1.655	30	1	CAEF	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CS	96921281	UIRLDVCYHFKIFD-YUMQZZPRSA-N	272.330	-1.133	30	1	CAEF	
N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	238733387	YTCCDQMEDGAGMH-XPORZQOISA-N	295.247	-1.171	30	1	CAEF	
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@]2(CO)C[C@@H]1O	85849571	ZAXZBJSXSOISTF-IKYAFSIUSA-N	298.335	-1.046	30	1	CAEF	in-man
OC[C@@H]1O[C@H](O)[C@H](N=Cc2ccc(O)cc2)[C@@H](O)[C@H]1O	2356773389	YEGCFQGBOCFKSA-OFTGVCEQSA-N	283.280	-1.389	30	1	CAEF	
COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=NCCO	2356618930	OTZURLUZDRIZEM-LBPRGKRZSA-N	288.300	-1.531	30	1	CAEF	
C#Cc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49110173	ILZDIASZHUIPSA-SZAAMWCJSA-N	291.267	-1.999	30	1	CAEF	
OC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H]2N/C(=N\c3ccccc3)O[C@H]21	40457100	WWMAKEJMUWTUCR-HKLXJQGRSA-N	280.280	-1.510	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15270353	JCEVIZQLLKDJRQ-QPHKQPEJSA-N	286.280	-2.810	30	1	CAEF	endogenous,in-man
C=C(C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)CO	2356658257	MDHZAFUATLVBMS-KBDSZGMXSA-N	294.256	-3.919	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	27406596	HTTBXIMADQVJEC-IBCQBUCCSA-N	293.239	-1.553	30	1	CAEF	
C=C1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@H]3[C@H]([N@@]3C)[C@]12O	1857535979	OMQSXALADNXQEQ-NKZMAQAZSA-N	273.292	-1.118	30	1	CAEF	
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C#CC#CC[C@H](C)O	2356423140	OPLQVLKYKXINFN-IEECTRCBSA-N	254.282	-1.606	30	1	CAEF	
CC#C[C@H](O)[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	2356606833	GTTINBWNPGSJBA-FJXKBIBVSA-N	272.257	-1.868	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2cccnc2)[C@@H](O)[C@@H](O)[C@H]1O	40810599	JXSIHCPDKJXESO-LEPYBGJUSA-N	284.268	-1.768	30	1	CAEF	
C[C@@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)C(N)=C(C(N)=O)C1=O	2356497980	FNQWWARLQJTUHZ-QHLUWZLISA-N	294.263	-2.584	30	1	CAEF	
OC[C@H]1O[C@@H](n2cnc3c(CS)ncnc32)[C@H](O)[C@@H]1O	29057192	NNINXQODSWFITM-PNHWDRBUSA-N	298.324	-1.132	30	1	CAEF	
C#C[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	13517221	AKJOWGQHXMLRNU-KHUVANEUSA-N	252.226	-1.963	30	1	CAEF	
N#C[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@@H](O)C1	34601428	JRCWYCAEAZEYNW-QCMKSTAZSA-N	287.268	-2.614	30	1	CAEF	
C[C@@H](CC#N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356753802	HMHWOCAKHBBOPZ-QUIJIENNSA-N	261.274	-1.647	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2O)[C@@H](O)[C@@H](O)[C@@H]1O	28523745	ZBAKMJQOUSYXJI-KYIKHKOZSA-N	299.279	-1.457	30	1	CAEF	
Cn1c(O)c(/C=N/CCN2CCNCC2)c(O)nc1=O	1779598618	QWXYDKLTSYJOLU-RIYZIHGNSA-N	281.316	-1.484	30	1	CAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)N[C@@H]1CCNC1	28645927	BYIVPCSPJJTWJA-SFYZADRCSA-N	287.324	-2.332	30	1	CAEF	
CC(C)[C@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356661485	CQWWASNOGSDPRL-GSVPJAPCSA-N	261.274	-1.649	30	1	CAEF	
N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21	28644511	LCOLWJMUGHAMJM-LHGNLISDSA-N	276.256	-1.201	30	1	CAEF	
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CS)C(N)=O	49033206	RTKUWZHOIPXGQV-YUMQZZPRSA-N	291.373	-1.591	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)C2=C)c(=O)[nH]c1=O	27895569	CAFJWLOWBFRMFG-FXPVBKGRSA-N	264.237	-1.675	30	1	CAEF	
NC(N)=NCCCNC(=O)c1c[nH]c2nc(N)[nH]c(=O)c12	28002069	WWZVKQNMAXDDNK-UHFFFAOYSA-N	292.303	-1.773	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CS)[C@@H](O)[C@H]1O	49089632	HLJHWWUZHBUUAC-CRKDRTNXSA-N	283.313	-1.043	30	1	CAEF	
CC#Cc1cn([C@H]2CO[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27433732	HXHSZXRAJSOPBL-OUAUKWLOSA-N	280.280	-1.409	30	1	CAEF	
N#Cc1ccc([C@H](O)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	96914496	JRPXCMRICDEANX-QQOHENMQSA-N	295.291	-1.566	30	1	CAEF	
CC(=O)O[C@@H]1C=C[C@H](NS(=O)(=O)ON)O[C@H]1C	473086407	HTBWGIVJFMXHKP-UIISKDMLSA-N	266.275	-1.056	30	1	CAEF	
CC[C@](C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356391627	WEWBWVMTOYUPHH-UATFONFRSA-N	261.274	-1.505	30	1	CAEF	
OC[C@@]12O/C(=N/c3ccccc3)N[C@@H]1[C@@H](O)[C@H](O)[C@@H]2O	36323411	PSFQMRKUJZUIRS-XPORZQOISA-N	280.280	-1.510	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@H]1O	85849774	QNKGXSIDHDDDHD-YQWKZXMYSA-N	298.335	-1.046	30	1	CAEF	in-man
C[C@H]1O[C@@H](n2cnc(C(N)=O)c2CC#N)[C@H](O)[C@@H]1O	169324368	JPODNJHGYYNQKT-MGUDNFKCSA-N	266.257	-1.313	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238754147	NYBBODHIFBLFMJ-PMXSCFQLSA-N	293.272	-3.560	30	1	CAEF	
CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC=O)C1=O	12502163	WOCXRZLDLXIZRL-UBHAPETDSA-N	271.317	-1.131	30	1	CAEF	in-vivo
CC[C@@H](C#N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356609393	YBXDDSPUDXLZCA-QUIJIENNSA-N	261.274	-1.647	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccoc2)[C@@H](O)[C@@H](O)[C@@H]1O	28525296	HNYCOYGEDIVKPX-MJHRGNTMSA-N	273.241	-1.570	30	1	CAEF	
Nc1ncnc2c1ncn2[C@@H]1C=C(CO)C(=O)[C@H]1O	29214590	JRKNAVUJDINNOX-MUWHJKNJSA-N	261.241	-1.188	30	1	CAEF	
C#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O	5112456	OFNUFFYMOSNFTB-OPRDCNLKSA-N	250.254	-1.178	30	1	CAEF	
O=C[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	238781394	SQNRKWHRVIAKLP-JVZKGHCTSA-N	282.245	-4.276	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	15060513	NYBBODHIFBLFMJ-VCACHIOZSA-N	293.272	-3.560	30	1	CAEF	endogenous,in-man
NC(=O)C[C@H](N)C(=O)N(O)[C@@H](CC(N)=O)C(=O)O	13373459	AOZCIVCJZKCEOW-IMJSIDKUSA-N	262.222	-3.265	30	1	CAEF	
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1ccc(O)nc1=O	299858791	UEYVYIXYSRUZIW-SSQAQTMGSA-N	285.231	-1.395	30	1	CAEF	
N#C[C@@]1(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=CCC1	256101444	HBCFZAXOSTUEHA-ANNWIZPPSA-N	271.269	-1.585	30	1	CAEF	
CCCC/N=C1/OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	29042154	WQPRASXEOUNHQR-MQUBLNOMSA-N	260.290	-1.742	30	1	CAEF	
COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=NCCO	2356618929	OTZURLUZDRIZEM-GFCCVEGCSA-N	288.300	-1.531	30	1	CAEF	
CC[C@](C)(C#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14488932	WEWBWVMTOYUPHH-OVHRRVLLSA-N	261.274	-1.505	30	1	CAEF	endogenous,in-man
N#C[C@H]1[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@H]1O	169368894	VOLULCZCNIOZLQ-FAYXRDSDSA-N	252.230	-1.784	30	1	CAEF	
CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@@H](C(=O)O)N1	263621044	SKDDBJCIWUNJNL-XKNYDFJKSA-N	289.357	-1.229	30	1	CAEF	in-vitro
NC(N)=NCCCC(NC(=O)[C@H](N)CO)=C(O)O	69487852	ZTCMROXLICVKLH-RXMQYKEDSA-N	261.282	-2.239	30	1	CAEF	endogenous,in-vitro
CC[C@](C)(C#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	8198840	WEWBWVMTOYUPHH-FHMMKVKMSA-N	261.274	-1.505	30	1	CAEF	in-man
C=C(C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	169622853	KVRQQFBSAHPTAB-PRBSEJOPSA-N	294.256	-3.761	30	1	CAEF	
CC(C)(CC#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85880575	GDSYPXWUHMRTHT-CHHOWFRJSA-N	261.274	-1.505	30	1	CAEF	in-man
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@H]([C@@]2(CO)CC1=O)[C@@]31CO1	2356424087	ITCSWEBPTQLQKN-IPBJVQQVSA-N	282.292	-1.228	30	1	CAEF	
N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCO	49018319	IIBJJJLIGRJZMF-DDHJBXDOSA-N	279.252	-2.290	30	1	CAEF	
CC(C)(C)NC(=O)ONC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	653725571	NCTRTDKHHIZSSE-OOJXKGFFSA-N	291.304	-2.129	30	1	CAEF	
OC[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	28875100	UOUAEIUEKYLOBU-DORWBKLESA-N	255.312	-3.585	30	1	CAEF	
N#Cc1cc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1O	48998210	PRWMAAZJKLZBQO-DQUBFYRCSA-O	254.222	-2.442	30	1	CAEF	
CO[C@@H]1O[C@@H](C/N=C(/N)N=C(N)N)[C@@H](O)[C@@H](O)[C@H]1O	26250813	QYXTWMHSMGXCKK-CQOGJGKDSA-N	277.281	-3.972	30	1	CAEF	
CC(C)(CC#N)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257423715	GDSYPXWUHMRTHT-CIQUZCHMSA-N	261.274	-1.505	30	1	CAEF	endogenous,world
C[C@]1(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1C#N	2356648313	WIKISPGCKIJOQU-DIAHOTFMSA-N	275.257	-2.516	30	1	CAEF	
C#CCc1cn(C[C@]2(CO)C[C@@H]2CO)c(=O)[nH]c1=O	26718039	IEPDSRFTHWOSQY-MFKMUULPSA-N	264.281	-1.297	30	1	CAEF	
C#CCO[C@@H]1CCN2C(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H]2C1	2356831056	JLVNLDUMJMGHMI-WHOHXGKFSA-N	278.308	-1.029	30	1	CAEF	
Cc1cc(N2CCOCC2)nc(N)[n+]1OS(=O)(=O)O	39341363	SKRZCTUVIMQICF-UHFFFAOYSA-O	291.309	-1.672	30	1	CAEF	
C#CC#C[C@@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85832257	JCEVIZQLLKDJRQ-KALVJPODSA-N	286.280	-2.810	30	1	CAEF	in-man
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O	27900554	CBFZRLQZSOMINR-ZXFLCMHBSA-N	257.221	-1.229	30	1	CAEF	
CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1O)[C@@]31CO1	27641281	ZAXZBJSXSOISTF-YPPZSDNLSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
C[C@@H]1O[C@H]2C3=C(C(=O)C(N)=C(C(N)=O)C3=O)[C@@]1(O)C[C@H]2O	2356526686	GSJMLLODAGRVEL-JOVUUVHHSA-N	294.263	-2.584	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@H]1O	27519410	MUTAKMKPKAHXMQ-DNSOKLHBSA-N	276.252	-1.236	30	1	CAEF	
N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)nc1O	71316262	XUBDPOWAVQGWBR-JXOAFFINSA-N	271.204	-1.591	30	1	CAEF	
C=C(CCO)C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	238748113	NABVFHUVYXEKSQ-UBVHSMIISA-N	278.257	-2.732	30	1	CAEF	
OC[C@H]1N/C(=N/CCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	299819251	AHZGXCNCDNASLZ-MROQNXINSA-N	280.324	-1.326	30	1	CAEF	
N#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	6524050	OTKYBZXCZFHHJO-XLPZGREQSA-N	269.282	-1.234	30	1	CAEF	
N=C(N)/N=C(\N)NC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	253701780	LWXCWGRSUNDHRX-YJRYQGEOSA-N	263.254	-4.416	30	1	CAEF	
CC(=O)N[C@@H]1[C@@H](N=C(N)N)CC(C(=O)O)=C[C@H]1O	4134492	DLBPVPLABVAVJF-XLPZGREQSA-N	256.262	-2.091	30	1	CAEF	
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1	5852687	LEEKAQBTVJRLOA-UEWQFTGXSA-N	278.257	-2.166	30	1	CAEF	in-vitro
C#C[C@@H]1[C@@H](CO)O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H]1O	26174405	ZMEWUTQYJCMMHP-REIXXSIJSA-N	266.253	-1.655	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	28524545	UFLVXQNCBOXFRV-KYIKHKOZSA-N	299.279	-1.457	30	1	CAEF	
C=C1[C@@H](CO)O[C@H]([C@@H]2C=CC(=O)NC2=O)[C@@H](O)[C@H]1O	101539989	GCCIXGYVWKJSHS-BNQWIEQOSA-N	269.253	-2.147	30	1	CAEF	
N#C[C@]1(CO)O[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356422351	MGWCXJDKHMCXRL-KKIZBASDSA-N	291.256	-3.544	30	1	CAEF	
O=C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)[C@@H](O)CO	2356626482	ZWBMPCZJKOBZLF-RICZMRGRSA-N	282.245	-4.276	30	1	CAEF	
NOC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H]([C@@H](O)[C@@H](O)CO)O1	2356826022	HVBVAVWNUABBPW-XUSQXCGSSA-N	283.233	-4.683	30	1	CAEF	
N#Cc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1O	48998211	PRWMAAZJKLZBQO-FDDDBJFASA-O	254.222	-2.442	30	1	CAEF	
CO/N=C/[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49114769	KURUHDPGMDYQSF-WSYPKLJASA-N	294.271	-1.340	30	1	CAEF	
Cn1c(=O)c2nc3[nH]nc(C#N)c(=N)n3c2n(C)c1=O	103207896	BGZWSFKMABAWKU-UHFFFAOYSA-N	272.228	-2.041	30	1	CAEF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=N/O	17122022	BRPHGPLYUMNFPO-HCKBYBJSSA-N	271.229	-2.015	30	1	CAEF	
O=C[C@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2356445443	BKTHPEZTBMTHCL-GQSXBWTISA-N	282.245	-4.276	30	1	CAEF	
CCOC(=O)CNC(=O)CNC(=O)[C@@H](N)CC#CCN	1772611200	IXWKBWOEDGGEJT-VIFPVBQESA-N	284.316	-2.539	30	1	CAEF	
C=CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	72136328	LSEAJJVGXPQHEA-PKIKSRDPSA-N	286.259	-1.146	30	1	CAEF	
Cc1cc(N2CCOCC2)nc(=N)n1OS(=O)(=O)O	167006011	SKRZCTUVIMQICF-UHFFFAOYSA-N	290.301	-1.261	30	1	CAEF	
N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	17354095	VIVLFSUDRCCWEF-JAGXHNFQSA-N	269.213	-2.980	30	1	CAEF	
N=C(N)NCCC[C@H](N)C(=O)N[C@H](CS)C(=O)O	34040039	OSASDIVHOSJVII-NTSWFWBYSA-N	277.350	-1.924	30	1	CAEF	endogenous,in-vitro
CC1=C[C@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@]2(CO)[C@H](O)[C@@H]1O	85849762	QNKGXSIDHDDDHD-HPDUSWQASA-N	298.335	-1.046	30	1	CAEF	in-man
N#C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O	205671897	APKYEXNSWQWOKS-IOSLPCCCSA-N	292.255	-2.302	30	1	CAEF	
N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)O	34526795	MAJYPBAJPNUFPV-BQBZGAKWSA-N	258.303	-1.221	30	1	CAEF	endogenous,in-man
NC(=O)C[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100386007	XQFRZOVPMYJEEL-YFKPBYRVSA-N	288.308	-2.356	30	1	CAEF	endogenous,in-vitro
O=C1N[C@@]2(O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)N1O	169305267	IHDZZZHACPJCFJ-YAORNUHJSA-N	264.190	-3.903	30	1	CAEF	
NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CS	96917153	JIHASAKKAIHWHH-BQBZGAKWSA-N	257.319	-1.821	30	1	CAEF	
C#Cc1cn([C@@H]2CO[C@@H](CO)[C@H](O)C2)c(=O)[nH]c1=O	40496292	HBUSXKISTZAAQX-AEJSXWLSSA-N	266.253	-1.799	30	1	CAEF	
C=CC[C@]1(OC(C)=O)[C@H]2OC(=O)[C@@]1(O)OC[C@H]2O	102952886	AAVGWAACBKBXKH-YKDSUIRESA-N	258.226	-1.131	30	1	CAEF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](C#N)[C@@H]2O)c(=O)[nH]c1=O	6521414	DWXOIPDJUIXUPY-BDNRQGISSA-N	267.241	-1.765	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O	40752873	SPQNEDLVEZZIDL-ZDIWODMMSA-N	283.280	-1.163	30	1	CAEF	
C=CCO[C@@H]1CCN2C(=O)[C@H]3CNCCN3C(=O)[C@@H]12	2356304421	HONTWAHVVXDASE-GMTAPVOTSA-N	265.313	-1.028	30	1	CAEF	
CCC[C@@H]1OC(=O)C2=C([C@@H]1O)[C@H](O)[C@@H]1O[C@H]1[C@@H]2O	2356523602	XWZMFFQRQZVHBH-DIKGKULRSA-N	256.254	-1.128	30	1	CAEF	
O=C[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)CO	2356529379	FAXWMPSCKRTWTN-LHJQAMSFSA-N	282.245	-4.276	30	1	CAEF	
N#CC[C@@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356462337	NYBBODHIFBLFMJ-QFLRJNDWSA-N	293.272	-3.560	30	1	CAEF	
COC(=O)CNC1=C(OC)C(=O)C[C@@](O)(CO)C1	2356629978	WYCAJUVFKAEQFX-LLVKDONJSA-N	259.258	-1.307	30	1	CAEF	
N/C(=N/CCC[C@@H](N)P(=O)(O)O)N[N+](=O)[O-]	25966377	UUMBGKKJTJJJOB-BYPYZUCNSA-N	255.171	-1.675	30	1	CAEF	
N/C(Cc1ccccc1)=N\[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169716804	DDSRVKRXLWZHJG-KVRLPLMBSA-N	296.323	-1.614	30	1	CAEF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](C(=O)NO)[C@@H](O)[C@H]1O	49018815	JKMMPUVFRIXQOW-AKEPGGOCSA-N	296.243	-2.467	30	1	CAEF	
C#CC#C[C@@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85832260	JCEVIZQLLKDJRQ-LREJFELKSA-N	286.280	-2.810	30	1	CAEF	in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=NO)[C@@H](O)[C@H]1O	253920738	PQUIYLVBEAXSHI-KQYNXXCUSA-N	280.244	-1.512	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O	98208851	JFVJRPYRLUHQTG-ZXFLCMHBSA-N	288.206	-1.596	30	1	CAEF	in-vitro
C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O	27518915	YSDMTGIMELKARD-BCMRRPTOSA-N	252.226	-1.819	30	1	CAEF	
N#CC[C@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356462336	NYBBODHIFBLFMJ-LBWRMUMUSA-N	293.272	-3.560	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@H]1O	27520299	WNQRXEJSTSWURD-SOCHQFKDSA-N	286.671	-1.166	30	1	CAEF	
C[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O	49112739	BIJBJBOBKGVKSB-WDSKDSINSA-N	272.261	-2.527	30	1	CAEF	
CC/N=C(\S)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	299809765	VGOBMZODASRRHH-LQOSVEJXSA-N	283.371	-1.175	30	1	CAEF	
N#CC[C@@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356462338	NYBBODHIFBLFMJ-UATFONFRSA-N	293.272	-3.560	30	1	CAEF	
CC#Cc1cn([C@H]2CO[C@@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O	27433722	HXHSZXRAJSOPBL-VWYCJHECSA-N	280.280	-1.409	30	1	CAEF	
CC(C)(CC#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356570364	GDSYPXWUHMRTHT-KGDYZURWSA-N	261.274	-1.505	30	1	CAEF	
Cc1cn([C@@H]2C/C(=N\O)[C@@H](CO)O2)c(=O)[nH]c1=O	5841206	ARUMXTDYCBOTPE-QNENCBMDSA-N	255.230	-1.045	30	1	CAEF	
C=C1[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	27903396	NSGLQAWEEHRFOO-BHNWBGBOSA-N	258.205	-1.518	30	1	CAEF	
CC(C)(O)[C@@H](C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356650608	LBMQUNIFJVEIBB-WJACCPHDSA-N	277.273	-2.534	30	1	CAEF	
C=C(C)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356759137	KVHIMSJVFJPBKJ-QUIJIENNSA-N	259.258	-1.729	30	1	CAEF	
N#C[C@]1(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H](O)C1	100772391	JRCWYCAEAZEYNW-UBXMCSTQSA-N	287.268	-2.614	30	1	CAEF	endogenous,in-man
Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@]2(CO)O[C@@H]2[C@@H]1O	238733155	KFVDGQIFGNKMLJ-NFQFAKNOSA-N	279.256	-2.185	30	1	CAEF	
C[C@@H]1C[C@@H](NN(C)C)[C@@]2(C(N)=O)C(N)=NC(=O)[C@@]12C#N	31870891	JFVCYCCNUKQCGQ-ONAGUOBHSA-N	278.316	-1.660	30	1	CAEF	
OC[C@@]1(O)[C@@H](O)[C@@H](O)[C@H]2N/C(=N\c3ccccc3)O[C@H]21	40457099	WWMAKEJMUWTUCR-VFZGUZRASA-N	280.280	-1.510	30	1	CAEF	
OC[C@@H]1O[C@H](O)[C@H](N(CCS)CCS)[C@@H](O)[C@H]1O	2356462348	NZLCOSKQDKWCNA-LRPJSKTQSA-N	299.414	-2.052	30	1	CAEF	
COC1=C(NCCO)C[C@@](O)(CO)CC1=NCC(=O)O	2356806447	VTGIALAGBZABRU-LBPRGKRZSA-N	288.300	-1.531	30	1	CAEF	
Nc1ccn(CC#CCOCP(=O)(O)O)c(=O)n1	28257283	NLBZZOTUEOLIIM-UHFFFAOYSA-N	273.185	-1.019	30	1	CAEF	
C#CC#C[C@H](O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356285411	JCEVIZQLLKDJRQ-FQIARQCESA-N	286.280	-2.810	30	1	CAEF	
C[C@](N)(CO)[C@H](O)NCC(=O)N1CCC[C@H]1C#N	26666842	ABRKDKHVTPOTTA-LSJOCFKGSA-N	256.306	-1.881	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O	40548175	UFLVXQNCBOXFRV-PMJJJPILSA-N	299.279	-1.457	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1O	6521197	WTXZTUMDRHBSQE-YGOYTEALSA-N	265.269	-1.222	30	1	CAEF	
N=C(N)/N=C(\S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40441880	VEUWURBNMTVAHI-VFUOTHLCSA-N	280.306	-3.445	30	1	CAEF	
OC[C@@H]1O[C@H](O)[C@@H](N(CCS)CCS)[C@H](O)[C@H]1O	238760885	NZLCOSKQDKWCNA-WYCDGMCDSA-N	299.414	-2.052	30	1	CAEF	
N#[N+]C=c1[nH]c2c(c1C[C@H](N)C(=O)O)C=CC(=[N+]([O-])O)C=2	587647009	CFLVDDYKVSLOFF-VIFPVBQESA-O	290.259	-1.292	30	1	CAEF	
C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@H]1O	27522386	MSPJPGIGNWYLAC-BCMRRPTOSA-N	251.242	-1.530	30	1	CAEF	
N#Cc1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	96900646	VNSVBNFUOYNQOT-BNDIWNMDSA-N	281.264	-1.263	30	1	CAEF	
COc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	299821215	BUJSHVIRKFEOPO-MROQNXINSA-N	296.323	-1.360	30	1	CAEF	
CC#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	27730745	QLOCVMVCRJOTTM-REIXXSIJSA-N	282.252	-2.481	30	1	CAEF	
CC1=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)CO1	2356437129	IBWIDYNKCGIMFM-RKYHVTRTSA-N	276.241	-2.366	30	1	CAEF	
O=C(NO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	12501580	OHQFMJPEBPCIEQ-PZGQECOJSA-N	261.123	-3.316	30	1	CAEF	in-vivo
N#Cc1cn([C@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	27880915	OTKYBZXCZFHHJO-BIIVOSGPSA-N	269.282	-1.234	30	1	CAEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]12	2356726362	YSIAMKSHAMFGNB-BZDCIISNSA-N	266.249	-1.016	30	1	CAEF	
N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	28965874	VKYNAGJTRLOIPG-ZOQUXTDFSA-N	269.213	-2.980	30	1	CAEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@H](O)[C@H]1O	257523673	QNKGXSIDHDDDHD-WJYHJRLWSA-N	298.335	-1.046	30	1	CAEF	endogenous,in-man
C=C[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356775216	JIMWXFWXOSWLSG-UFMRAMJRSA-N	250.247	-2.650	30	1	CAEF	
C[C@@H](CC#N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356753800	HMHWOCAKHBBOPZ-GSVPJAPCSA-N	261.274	-1.647	30	1	CAEF	
CC(C)[C@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)O	26183426	IOUYKIZTAQGCMY-VDTYLAMSSA-N	275.261	-1.791	30	1	CAEF	
N#C[C@H]1[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O	169368893	VOLULCZCNIOZLQ-LWIVVEGESA-N	252.230	-1.784	30	1	CAEF	
O=C[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H](O)CO	238762586	ZWBMPCZJKOBZLF-PMIFFVCFSA-N	282.245	-4.276	30	1	CAEF	
N/C(=N\O)c1cn(COC(CO)CO)c2ncnc(N)c12	27405618	GQLBRPBHSQOGLY-UHFFFAOYSA-N	296.287	-1.565	30	1	CAEF	
C[C@H](O)[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100388099	IFKJDUYHYMVTRW-CAHLUQPWSA-N	275.309	-1.851	30	1	CAEF	endogenous,in-vitro
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCO	35899388	XDNGHABKLHZEOG-UHFFFAOYSA-N	273.684	-1.669	30	1	CAEF	
C#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	49110096	YRMPXBTZDSPOQC-VPCXQMTMSA-N	252.226	-1.843	30	1	CAEF	
CCCC/N=C(\S)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	26667125	LQTFIABOHBPWEX-JBDRJPRFSA-N	267.347	-1.449	30	1	CAEF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCO	28636625	OZFVVNYCZRZMDG-IVZWLZJFSA-N	282.252	-2.479	30	1	CAEF	
OC[C@@H]1O[C@@H](O/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@H]1O	40822396	WHJMDXSSGLASRF-MUJPVWAPSA-N	284.268	-1.768	30	1	CAEF	
N#Cc1nc2nc([C@H](O)[C@@H](O)CO)[nH]c2nc1C#N	586891477	QPFUMJWEQXYYIW-NKWVEPMBSA-N	260.213	-1.517	30	1	CAEF	
N#C[C@@]1(CO)O[C@H]1CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356422353	MGWCXJDKHMCXRL-ZMRXPFDLSA-N	291.256	-3.544	30	1	CAEF	
CC#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	28884955	QAAIRYIYSHBVAE-DTHBNOIPSA-N	282.252	-2.458	30	1	CAEF	
C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H]1O	96902803	RXMHNLRVIZFETP-YRCORFKGSA-N	286.215	-2.709	30	1	CAEF	
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@H]([C@]34CO4)[C@@]2(CO)CC1=O	238736913	ITCSWEBPTQLQKN-WTPNQPAHSA-N	282.292	-1.228	30	1	CAEF