smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO/N=C(C(=O)NC1=NO[C@H](C)C1)\C(N)=N\O	103194713	ZUBUCIYBXMXJHA-BVSLDBFWSA-N	243.223	-1.026	30	1	BAEF	
COC[C@H](O)C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O	2356663314	AKZOGHIOUABLTI-ZKKRXERASA-N	226.228	-1.574	30	1	BAEF	
N[C@@H](CCC(=O)CCNCC=O)C(=O)O	62613378	SSNXXAXHQSXHKM-QMMMGPOBSA-N	216.237	-1.074	30	1	BAEF	in-vitro
NC(=O)NC(CCCN=C(N)N)=C(O)O	69488632	MSMYTGOJRMHQLO-UHFFFAOYSA-N	217.229	-1.007	30	1	BAEF	endogenous,in-vitro
O=C(NO)[C@@H](OCCO)n1ccc(=O)[nH]c1=O	29559210	WAIKHPMCCXSNKO-SSDOTTSWSA-N	245.191	-2.451	30	1	BAEF	
N[C@@H](CS)C(=O)NC(CO)=C(O)O	100386334	FXPPVXWGRYVLBS-VKHMYHEASA-N	208.239	-1.363	30	1	BAEF	endogenous,in-vitro
NC(=O)CCC(NC(=O)[C@@H](N)CS)=C(O)O	100386264	LBEUKRMOLBEDIE-BYPYZUCNSA-N	249.292	-1.090	30	1	BAEF	endogenous,in-vitro
O=C[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O	2356342894	FCMSQGXJQIDTCO-IHBLQFBFSA-N	242.187	-2.233	30	1	BAEF	
C[C@]12O[C@@H]1[C@H](O)[C@]1(O)C=CO[C@H](O)[C@H]12	2356430871	UMGBQKUHUPVQPN-IWMMPAJRSA-N	200.190	-1.272	30	1	BAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CNC(=S)O1	299816770	QLGLZMOFRFISTH-OMMKOOBNSA-N	221.234	-2.459	30	1	BAEF	
NC(=O)CC(NC(=O)[C@H](N)CS)=C(O)O	100386250	CNYPJKDWERAZEY-GSVOUGTGSA-N	235.265	-1.480	30	1	BAEF	endogenous,in-vitro
NC[C@@]1(O)NC(=O)C(O)=[N+]1CC(=O)O	12501100	IMYOMVNQPPPJHU-ZCFIWIBFSA-O	204.162	-3.225	30	1	BAEF	in-vitro
CO[C@H](C=O)[C@H](O)[C@@H](OC)[C@@H](O)CO	2356532227	UITMJPZVJJKFBV-YWIQKCBGSA-N	208.210	-2.071	30	1	BAEF	
CC[C@](C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356652133	PVJGJEVTFWHZHM-YKXXYHOCSA-N	245.275	-1.231	30	1	BAEF	
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)O	40439718	CUTPSEKWUPZFLV-WISUUJSJSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
N[C@H](C/C(CP(=O)(O)O)=N/O)C(=O)O	26577311	FRYCDIGASWYZFG-LHXYAGFZSA-N	226.125	-1.204	30	1	BAEF	
C=CC[C@]1(O)C(=O)O[C@@H]2[C@@H](O)CO[C@]21O	31870750	KBBIRRJMHPBLJL-JWIUVKOKSA-N	216.189	-1.701	30	1	BAEF	
C[C@H](CC(=O)O)[C@](O)(C(=O)O)C(=O)NO	1537521	UKMWRYYABLDUMZ-WVBDSBKLSA-N	221.165	-1.582	30	1	BAEF	biogenic
CC(C)(O)C=CC1=C[C@H](O)[C@@H](O)[C@@H](O)C1=O	2356813369	CGCYZWMUHVBHAJ-SFGNSQDASA-N	228.244	-1.095	30	1	BAEF	
CCN=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	2356606108	CTNBESGEKMCKRZ-YWIQKCBGSA-N	207.226	-2.487	30	1	BAEF	
COCC/N=C(/N)NCCC[C@H](N)C(=O)OC	13647971	HBEZFJUPDYWRKL-QMMMGPOBSA-N	246.311	-1.182	30	1	BAEF	
CO[C@@H](C=O)[C@H](OC)[C@H](O)[C@H](O)CO	148863408	CPALRJNELRTQTO-CWKFCGSDSA-N	208.210	-2.071	30	1	BAEF	
NOS(=O)(=O)N[C@@H]1C=C[C@@H](O)CO1	473086980	JGUXCVYNAUAHEG-UHNVWZDZSA-N	210.211	-2.016	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@@H](OC)[C@H](O)C(=O)O	2356539870	DEJMWXKSKDWWTC-KVPKETBZSA-N	236.220	-1.324	30	1	BAEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@H](O)[C@H](O)[C@H]2O	2356427230	SPCTWPHFTWRLDN-JQCXWYLXSA-N	244.243	-1.534	30	1	BAEF	
NOS(=O)(=O)N[C@@H]1C=C[C@H](O)CO1	473086982	JGUXCVYNAUAHEG-WHFBIAKZSA-N	210.211	-2.016	30	1	BAEF	
O=C(N[C@@H](CS)C(=O)O)[C@@H]1C[C@@H](O)CN1	95617728	DTCRAYVKSFZQIQ-SRQIZXRXSA-N	234.277	-1.792	30	1	BAEF	endogenous,in-man
O=C(C=NO)NCCCCNC(=O)C=NO	253673116	CYDWOSRBPHFUSQ-UHFFFAOYSA-N	230.224	-1.081	30	1	BAEF	
OC[C@H](O)C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@H]2O	2356383346	JWTSHQHIVXHRCI-JDDHQFAOSA-N	212.201	-2.228	30	1	BAEF	
C[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)N1CC=O	36351338	TVTBPJSCVHDHKU-WUNNTHRKSA-N	219.237	-2.667	30	1	BAEF	
C[C@@H]1O[C@@H]1C=CC(=O)[C@@]1(O)C(=O)OC[C@@H]1CO	2356730858	NDWZCKPIOWDQOR-LITAXDCLSA-N	242.227	-1.205	30	1	BAEF	
COC1=C(NCCO)C[C@@](O)(CO)CC1=O	2356807779	YDDMNIUVPXFVHD-JTQLQIEISA-N	231.248	-1.487	30	1	BAEF	
C/C=N/O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28523244	NEGGDCWUVQDYLQ-VMVYQSIKSA-N	221.209	-2.191	30	1	BAEF	
C[S@+](N)(=O)C[C@@](O)(CC(=O)O)C(=O)O	377833748	PSCDTFAJGFDXAO-MDAAJZPYSA-O	226.230	-1.720	30	1	BAEF	
NOC(=O)C(O)(C(=O)ON)C(=O)ON	101056327	MSHHSICQFOPBJN-UHFFFAOYSA-N	209.114	-4.032	30	1	BAEF	
NC(N)=NC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	33458998	LXQDZCCPYLOHOJ-LXOASSSBSA-N	221.213	-4.554	30	1	BAEF	in-vitro
N#CC[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	253697071	AFSZCRGSNMKZGJ-LQOSVEJXSA-N	219.193	-2.938	30	1	BAEF	
NC1=S2C=CC(S(N)(=O)=O)=C2C(=O)C1=O	49803531	ZRIMUAMGDMYSCV-UHFFFAOYSA-N	246.269	-1.477	30	1	BAEF	
COC[C@H](O)[C@H](O)[C@@H](O)[C@H](C=O)OC	2356401788	OJBVKTGJVJESJJ-XAMCCFCMSA-N	208.210	-2.071	30	1	BAEF	
COC1=C(N)[C@H](O)[C@@](C)(O)[C@H](O)C1=O	2356646438	BYJOXMZXXVYXJJ-XLPZGREQSA-N	203.194	-2.141	30	1	BAEF	
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@@H]1O	653857046	UHTQSZWMOSRMPV-ZJDVBMNYSA-N	234.248	-1.357	30	1	BAEF	
C=C1[C@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	26579783	OWBINHQGLTVLMN-CNUIFLNQSA-N	240.215	-1.657	30	1	BAEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(N)=O)CN1	28816236	JEJIFJCHFQDJJT-CIUDSAMLSA-N	236.275	-1.036	30	1	BAEF	
NOS(=O)(=O)N[C@@H]1C=C[C@@H](O)[C@@H](CO)O1	473087676	LPNRCTNMIYFOQG-PBXRRBTRSA-N	240.237	-2.655	30	1	BAEF	
COC1=C(N)[C@H](O)[C@@](C)(O)[C@@H](O)C1=O	2356646435	BYJOXMZXXVYXJJ-BIIVOSGPSA-N	203.194	-2.141	30	1	BAEF	
O=C(O)[C@H](CS)NC(=O)[C@H]1C[C@H](O)CN1	95617729	DTCRAYVKSFZQIQ-JKUQZMGJSA-N	234.277	-1.792	30	1	BAEF	endogenous,in-man
C[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)N1CC=O	253637278	TVTBPJSCVHDHKU-QVWMKHDWSA-N	219.237	-2.667	30	1	BAEF	
O[C@H]1[C@H](O)CO[C@@H](OC[C@H]2CO2)[C@@H]1O	33821240	JKWGJZWJCPSTJC-JAJWTYFOSA-N	206.194	-2.159	30	1	BAEF	in-vitro
C[C@]12O[C@@H]1[C@H](O)[C@]1(O)C=CO[C@H](O)[C@@H]12	2356430873	UMGBQKUHUPVQPN-VQDAVSSVSA-N	200.190	-1.272	30	1	BAEF	
O=CN1CCN(CC2=CC(=O)C(=O)CO2)CC1	957737297	LIEFVVWZCPBDEO-UHFFFAOYSA-N	238.243	-1.187	30	1	BAEF	
C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O)[C@@H]12	34415096	UMGBQKUHUPVQPN-MWRHRVLASA-N	200.190	-1.272	30	1	BAEF	
CC(=O)C[C@]1(O)C(N)=C(C(=O)O)C(=O)[C@H]2O[C@H]21	100302171	PWWNTPFXJSBHQK-YNEQXMIYSA-N	241.199	-1.656	30	1	BAEF	in-vitro
O=C(COP(=O)(O)O)N(O)CCCO	64437140	IBLNNYVSIPKXRB-UHFFFAOYSA-N	229.125	-1.304	30	1	BAEF	
C=NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253640569	ZRZIIBTUDYQZRZ-PZRMXXKTSA-N	207.182	-2.582	30	1	BAEF	
N[C@H](CO)C(=O)NC(CS)=C(O)O	100387957	OQPFERNOVMRWQZ-GSVOUGTGSA-N	208.239	-1.363	30	1	BAEF	endogenous,in-vitro
NC[C@@H](O)CCN(O)C(=O)CCC(=O)O	85590333	URHGTJHSHKLWGZ-LURJTMIESA-N	220.225	-1.221	30	1	BAEF	in-vitro
COC(=O)[C@H](O)[C@H]1OC(=O)C(C(C)=O)=C1O	102246122	CCSKTBHSIIGSEP-RQJHMYQMSA-N	230.172	-1.153	30	1	BAEF	
N#CC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169371309	AFSZCRGSNMKZGJ-YQXRAVKXSA-N	219.193	-2.938	30	1	BAEF	
N#CC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	169371471	GUAMQCQSVFTRNN-SHGPDSBTSA-N	203.194	-2.258	30	1	BAEF	
COC1=C(O)C(=O)[C@](C)(O)[C@@H](O)C1=O	85592687	CMZGQINWGAMHOK-POYBYMJQSA-N	202.162	-1.334	30	1	BAEF	
COc1c(/C=N/O)c(=O)n(C)c(=O)n1C	96173269	RGNUPZWFKJTGCL-RUDMXATFSA-N	213.193	-1.099	30	1	BAEF	
C[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](CO)N1CC=O	253637277	TVTBPJSCVHDHKU-DFTQBPQZSA-N	219.237	-2.667	30	1	BAEF	
COC[C@H](O)[C@H](O)[C@H](O)[C@H](C=O)OC	2356401787	OJBVKTGJVJESJJ-DKXJUACHSA-N	208.210	-2.071	30	1	BAEF	
C/C(=N\CCO)c1c(O)n(C)c(=O)n(C)c1=O	1779559602	BSRXAZBKEKORGZ-IZZDOVSWSA-N	241.247	-1.409	30	1	BAEF	
O=P(O)(O)OC[C@H](O)[C@H](O)[C@H](O)/C=N/O	27844848	YJPTUYAIFQHRSA-LACZDSEISA-N	245.124	-2.362	30	1	BAEF	
COC[C@H](O)[C@H](OC)[C@H](O)[C@H](C=O)OC	2356574729	LMHKDVPFDHNVFB-MAUMQABQSA-N	222.237	-1.417	30	1	BAEF	
CN(C)/N=C/c1cn(C)c(=O)n(C)c1=O	1650479	IKVFGRISLNCCDO-BJMVGYQFSA-N	210.237	-1.021	30	1	BAEF	
C[C@@H]1O[C@@H]1C=CC(=O)[C@]1(O)C(=O)OC[C@H]1CO	2356730860	NDWZCKPIOWDQOR-RFOGZPIASA-N	242.227	-1.205	30	1	BAEF	
N[C@H](CS)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O	95617707	JQNFSWJEERESHM-HSUXUTPPSA-N	234.277	-1.710	30	1	BAEF	endogenous,in-man
C=CCO[C@H]1O[C@H](CN)[C@H](O)[C@H](O)[C@H]1N	27308975	SDFQVLWUIKAGTA-ZEBDFXRSSA-N	218.253	-2.078	30	1	BAEF	
COC[C@H](O)C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O	147325794	AKZOGHIOUABLTI-KJPMQGKISA-N	226.228	-1.574	30	1	BAEF	
C[C@@](O)(C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O)CO	198858490	NBVMVBRMJCNNNY-DAWVFNFOSA-N	226.228	-1.838	30	1	BAEF	
OC[C@H]1N/C(=N\C2CC2)[C@H](O)[C@@H](O)[C@H]1O	299823711	SPASZKJKXKMWJL-VGRMVHKJSA-N	216.237	-2.406	30	1	BAEF	
N#Cc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1N	105282493	HQUFDEULYSDZNH-UTSKPXGSSA-N	240.219	-2.052	30	3	BAEF	
COC(=O)[C@@H](N)CC/N=C(\N)N(C)C	28467011	VFBZBSLCCQJMIU-LURJTMIESA-N	202.258	-1.247	30	1	BAEF	
C[C@@H](O)[C@H](NC(=O)[C@H](N)CS)C(=O)O	50027522	WYVKPHCYMTWUCW-WDCZJNDASA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
O=C(NO)C12C3C4C1C1C2C3C41C(=O)NO	17210928	FFCVPSDLKBORSP-UHFFFAOYSA-N	222.200	-1.265	30	1	BAEF	
OC[C@H](O)C#C[C@@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O	147325578	JWTSHQHIVXHRCI-KBDSZGMXSA-N	212.201	-2.228	30	1	BAEF	
N#CC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4134449	AFSZCRGSNMKZGJ-CBQIKETKSA-N	219.193	-2.938	30	1	BAEF	
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	5157469	PULHLIOPJXPGJN-FTLITQJKSA-N	239.231	-1.368	30	1	BAEF	
C[C@@H](N)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](N)C=O	17064466	KBSVAZCLQHOLKP-BWBBJGPYSA-N	219.241	-3.302	30	1	BAEF	
NC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	2356697569	VITVUDZBVHPRHH-ZXXMMSQZSA-N	222.197	-3.703	30	1	BAEF	
O=C1C=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C(=O)C1	105206050	WIRVQQCUKDPURA-DOWZNPNQSA-N	243.215	-2.260	30	3	BAEF	
C/C=C/C(=O)OCC1=C[C@@H](O)[C@H](O)[C@@H](O)C1=O	143181465	PSJQCAMBOYBQEU-RWLIEQEXSA-N	242.227	-1.303	30	1	BAEF	
N=C(NN)N/N=C/c1cccc(C(=N)N)n1	13861134	LCIMLTPYCJMYNE-YIXHJXPBSA-N	220.240	-1.313	30	1	BAEF	
C[C@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)O	40439716	CUTPSEKWUPZFLV-YUPRTTJUSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
CC#CC#CC#CC#C[C@H](O)[C@@H](O)[C@H](O)CO	86002161	CBKQFMQQQCEGGI-YNEHKIRRSA-N	232.235	-1.905	30	1	BAEF	endogenous,in-man
N#C[C@@H]1NN=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	169319312	PFRVJXKYQUQXAO-SLIFDOOISA-N	241.203	-3.112	30	1	BAEF	
C=NO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	40548173	ZRZIIBTUDYQZRZ-RRNSMKEASA-N	207.182	-2.582	30	1	BAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100035106	YPZMPEPLWKRVLD-XUUWZHRGSA-N	210.182	-4.018	30	1	BAEF	
CC(=O)COC1=C(O)O[C@H]([C@H](O)CO)C1=O	101471108	VXKXIIGAQNDFQT-IYSWYEEDSA-N	232.188	-1.360	30	1	BAEF	
N#Cc1cn(C[C@H](O)CO)c2nc(N)[nH]c(=O)c12	5973827	KOBFLDRYMGCXCT-LURJTMIESA-N	249.230	-1.468	30	1	BAEF	
CN1[C@H](CCN=C(N)N)[C@H](O)[C@H](O)[C@H]1CO	198867063	YAXBDFGVNZOPAX-OOJXKGFFSA-N	232.284	-2.953	30	1	BAEF	
C[C@](O)(C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O)CO	2356538689	NBVMVBRMJCNNNY-QUARPLMYSA-N	226.228	-1.838	30	1	BAEF	
CC(NC(=O)[C@@H](N)CCCN=C(N)N)=C(O)O	100385876	KYJLCTQIDXPKAK-LURJTMIESA-N	245.283	-1.212	30	1	BAEF	endogenous,in-vitro
N[C@@H](CS)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O	100770935	JQNFSWJEERESHM-NGJCXOISSA-N	234.277	-1.710	30	1	BAEF	endogenous,in-vitro
C[C@H]1N[C@@](C#N)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	27080186	FLLQOHSETIWKRT-HEIBUPTGSA-N	202.210	-2.685	30	1	BAEF	
OCCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	58538429	SIPRBMMTBVEGEB-NGJRWZKOSA-N	234.252	-3.186	30	1	BAEF	
C[C@H]1O[C@H](n2ncc(=O)[nH]c2=O)C=CC1=O	1625432	MVJZWNKCNLNGCU-XRGYYRRGSA-N	223.188	-1.026	30	1	BAEF	
N#C[C@H]1NN=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O	169319314	PFRVJXKYQUQXAO-QJUKUISJSA-N	241.203	-3.112	30	1	BAEF	
CC1=CO[C@H](O)[C@@H]2[C@H]3O[C@H]3[C@@H](O)[C@]12O	238741752	BEPSPJNQDRJMRF-YQWDKWCMSA-N	200.190	-1.272	30	1	BAEF	
CCN=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	2356606107	CTNBESGEKMCKRZ-XAMCCFCMSA-N	207.226	-2.487	30	1	BAEF	
NC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	2356697566	VITVUDZBVHPRHH-ARQDHWQXSA-N	222.197	-3.703	30	1	BAEF	
O=P(O)(O)OC[C@H](O)[C@H](O)[C@@H](O)/C=N/O	27844857	YJPTUYAIFQHRSA-QXFJXBHLSA-N	245.124	-2.362	30	1	BAEF	
CN(C)/C=N\C1=N[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2O	49051954	KRGUJFGPKATYRA-YNWMBUFNSA-N	229.236	-1.591	30	1	BAEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@H](CO)C1	103181788	ODYFZBGPIODJDH-ZVXAHTMHSA-N	226.192	-1.277	30	1	BAEF	
Cn1cc(O)c2c1=CC(=O)/C(=N\NC(=N)N)C=2	84756668	CRTBPPNVAZCHAS-MLPAPPSSSA-N	233.231	-2.287	30	1	BAEF	in-man
N[C@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O	95617704	JQNFSWJEERESHM-JKUQZMGJSA-N	234.277	-1.710	30	1	BAEF	endogenous,in-man
N[C@H](CS)C(=O)NC(CO)=C(O)O	100386339	FXPPVXWGRYVLBS-GSVOUGTGSA-N	208.239	-1.363	30	1	BAEF	endogenous,in-vitro
CNc1cc(N)[n+](OS(=O)(=O)O)c(N)n1	40373585	DGVMVZNQQZOFAN-UHFFFAOYSA-O	236.233	-2.193	30	1	BAEF	
N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O	50026822	JTEFQKZURQBRIV-IMJSIDKUSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-vitro
CC[C@](C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356652131	PVJGJEVTFWHZHM-FSKPYACHSA-N	245.275	-1.231	30	1	BAEF	
CC(=O)OCC1=C[C@@H](O)[C@H](O)[C@@H](O)C1=O	14811328	QNDBYGBRMNCSJX-YEPSODPASA-N	216.189	-1.859	30	1	BAEF	
O[C@H]1[C@H](O)CO[C@@H](OCCC[C@@H]2CO2)[C@@H]1O	33821242	DMNHSULDBMDHLY-HOTMZDKISA-N	234.248	-1.379	30	1	BAEF	in-vitro
C=C(CC[C@H](O)[C@](C)(O)CO)[C@H](O)CO	39040199	HWSDPJWYWJYJLF-KXUCPTDWSA-N	220.265	-1.220	30	1	BAEF	
CC[C@](C)(C#N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238738654	PVJGJEVTFWHZHM-RRDOJEEWSA-N	245.275	-1.231	30	1	BAEF	
C=CCn1nnc2c(C(N)=O)ncn2c1=O	39400900	CBYKHFMPSJRVBY-UHFFFAOYSA-N	220.192	-1.429	30	1	BAEF	
N[C@H](CC(CP(=O)(O)O)=NO)C(=O)O	299823503	FRYCDIGASWYZFG-SCSAIBSYSA-N	226.125	-1.204	30	1	BAEF	
CC(C)=C[C@H](O)C1=CC(=O)[C@H](O)[C@@H](O)[C@@H]1O	2356826047	HVMLCJSFYBLLQW-VFRUTBLMSA-N	228.244	-1.095	30	1	BAEF	
N#Cc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N	16999661	HQUFDEULYSDZNH-JAKMQLQISA-N	240.219	-2.052	30	1	BAEF	
N/N=C(\NN)N[C@@H](Cc1ccccc1)C(=O)O	28243893	SGWXHRZPLKMEMW-QMMMGPOBSA-N	237.263	-1.035	30	1	BAEF	
CC#CC#CC#CC#C[C@@H](O)[C@H](O)[C@H](O)CO	86002159	CBKQFMQQQCEGGI-UPJWGTAASA-N	232.235	-1.905	30	1	BAEF	in-man
C[C@@H]1OCC2=C([C@H](O)[C@H](O)CC2=O)[C@H]1O	2356413789	KDNZSSLMCKKDIL-YJPQIIHGSA-N	214.217	-1.243	30	1	BAEF	
N=C(N)NN=C/C(=N\NC(=N)N)C(F)(F)F	17354195	UIOTXAGUOYYBFH-ZTIWBLAPSA-N	238.177	-1.143	30	1	BAEF	
C=C1[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	40457117	OWBINHQGLTVLMN-NBEYISGCSA-N	240.215	-1.657	30	1	BAEF	
COC[C@H](O)C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@H]2O	2356663313	AKZOGHIOUABLTI-RCZSTQMZSA-N	226.228	-1.574	30	1	BAEF	
O=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)C1	195505203	WIRVQQCUKDPURA-SFKDOBOXSA-N	243.215	-2.260	30	3	BAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O	1532855	PPQRONHOSHZGFQ-WISUUJSJSA-N	230.109	-2.623	30	1	BAEF	in-vitro
C[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)OC[C@H]1CO	13890758	NDWZCKPIOWDQOR-YGQZYDCZSA-N	242.227	-1.205	30	1	BAEF	
COC[C@@H](O)[C@H](OC)[C@H](OC)[C@@H](O)C=O	220638548	OHWRFXMAKSGOGG-KDXUFGMBSA-N	222.237	-1.417	30	1	BAEF	
OC[C@H](O)C#C[C@]12O[C@@H]1[C@H](O)C=C[C@H]2O	2356383348	JWTSHQHIVXHRCI-VVULQXIFSA-N	212.201	-2.228	30	1	BAEF	
CC(C)=C[C@H](O)C1=CC(=O)[C@H](O)[C@H](O)[C@@H]1O	2356826045	HVMLCJSFYBLLQW-CDEVMZEPSA-N	228.244	-1.095	30	1	BAEF	
COC1=C(O)C[C@@](O)(CO)[C@@H](O)C1=O	100829654	OPIUUJWCOWMEJN-JGVFFNPUSA-N	204.178	-1.541	30	1	BAEF	endogenous,in-man
OCC1=CO[C@H](O)[C@@H]2C1=C[C@@H](O)[C@]21CO1	257502141	OHFUJVGMWXATSG-XFWSIPNHSA-N	212.201	-1.103	30	1	BAEF	endogenous,in-man
N[C@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O	50027260	FKBFDTRILNZGAI-DMTCNVIQSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-man
C[C@](O)(C#C[C@]12O[C@@H]1[C@H](O)C=C[C@@H]2O)CO	2356538688	NBVMVBRMJCNNNY-NZHYYXIDSA-N	226.228	-1.838	30	1	BAEF	
N[C@@H](CS)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	100770932	JQNFSWJEERESHM-HCWXCVPCSA-N	234.277	-1.710	30	1	BAEF	endogenous,in-vitro
C[C@@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100385750	JYFQKKIRSSTOGO-RXMQYKEDSA-N	245.283	-1.212	30	1	BAEF	endogenous,in-vitro
CC(=O)OCC1=CC(=O)[C@@H](O)[C@H](O)[C@H]1O	105574176	LOPWYRAMULJJKP-DJLDLDEBSA-N	216.189	-1.859	30	1	BAEF	
Nc1ccn([C@@H](C=O)C[C@@H](C=O)CO)c(=O)n1	1570713	YTJMNKKBNCPWSS-JGVFFNPUSA-N	239.231	-1.237	30	3	BAEF	
COC1=C(O)C[C@](O)(CO)[C@H](O)C1=O	100829660	OPIUUJWCOWMEJN-SFYZADRCSA-N	204.178	-1.541	30	1	BAEF	endogenous,in-man
C=CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40567151	JDPNGXUXFIFPNG-KVEIKIFDSA-N	204.222	-1.595	30	1	BAEF	
C/C=C/C(=O)OCC1=C[C@H](O)[C@@H](O)[C@H](O)C1=O	101121978	PSJQCAMBOYBQEU-FZMSJFNASA-N	242.227	-1.303	30	1	BAEF	
NC(N)=NC1[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]1O	6293039	LXQDZCCPYLOHOJ-GCVPSNMTSA-N	221.213	-4.554	30	1	BAEF	in-vitro
O=C(/C=N\O)NCCCCNC(=O)/C=N\O	101861107	CYDWOSRBPHFUSQ-CBIKUMSCSA-N	230.224	-1.081	30	1	BAEF	
OCC[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	58534770	RWXGRZVACYYGKU-QJFVJQHXSA-N	239.313	-2.556	30	1	BAEF	
N[C@H](C=O)Cc1cn(-c2nnn[nH]2)cn1	58638991	OOFNCFXOGMDAEN-YFKPBYRVSA-N	207.197	-1.546	30	1	BAEF	in-vivo
CC(C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356653146	CRTWQTRFSBJGLK-QMGXLNLGSA-N	231.248	-1.621	30	1	BAEF	
CC(C)(C#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	6363705	QLTCHMYAEJEXBT-JTPBWFLFSA-N	247.247	-1.895	30	1	BAEF	in-vitro
C/C(=N/CCO)c1c(O)n(C)c(=O)n(C)c1=O	1779559611	BSRXAZBKEKORGZ-WDZFZDKYSA-N	241.247	-1.409	30	1	BAEF	
CC(C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356653147	CRTWQTRFSBJGLK-ZTKNNBQKSA-N	231.248	-1.621	30	1	BAEF	
C[C@H]1CO[C@H]2N/C(=N\[N+](=O)[O-])N[C@@H]2O1	5723427	BQFJBUKSYLYOMP-VPENINKCSA-N	202.170	-1.186	30	1	BAEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@H](O)[C@@H](O)[C@H]2O	2356427231	SPCTWPHFTWRLDN-RBXMUDONSA-N	244.243	-1.534	30	1	BAEF	
N#CC[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253697058	AFSZCRGSNMKZGJ-HNEXDWKRSA-N	219.193	-2.938	30	1	BAEF	
NC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	2356697568	VITVUDZBVHPRHH-VANKVMQKSA-N	222.197	-3.703	30	1	BAEF	
N[C@H](C(=O)NO)C(=O)NCCc1ccccn1	35273421	GKINOCZTSHTFIU-QMMMGPOBSA-N	238.247	-1.427	30	1	BAEF	
C=C1[C@@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	40457116	OWBINHQGLTVLMN-VDAHYXPESA-N	240.215	-1.657	30	1	BAEF	
C/C(=N\[C@@H](CC(=O)O)C(N)=O)C(N)=O	58638732	YZKQNDLOQTXCHV-BNTYAIEMSA-N	201.182	-1.739	30	1	BAEF	in-vitro
O=C(O)C[C@@](O)(C(=O)O)[C@@H](S)C(=O)O	13740349	SVKLQJXHCIOPPE-DZSWIPIPSA-N	224.190	-1.340	30	1	BAEF	
C[C@H](O)[C@H](N)C(=O)N[C@H](CS)C(=O)O	69486006	CUTPSEKWUPZFLV-LMVFSUKVSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
O=C(O)[C@H](CS)N1C(=O)CNC1=O	71754185	SFGGZQHTYYSZAT-VKHMYHEASA-N	204.207	-1.079	30	1	BAEF	endogenous,in-vitro
O=C1C=C[C@@H]([C@@H]2C=CC(=O)[C@@H](CO)O2)C(=O)N1	101539996	FHBSNRMDUHSXCF-CNUIFLNQSA-N	237.211	-1.300	30	1	BAEF	
C[S@@+](N)(=O)CC[C@@H](N)P(=O)(O)O	102967409	ANYGMAGILNQIEA-DILCMSKXSA-O	217.207	-1.158	30	1	BAEF	
N[C@H](CN1C=CC(=O)[C@@H](O)C1)C(=O)O	169372597	ONYCJIGOLSLMCS-VDTYLAMSSA-N	200.194	-1.842	30	1	BAEF	
C=C[C@@H](O)[C@H](O)CNC[C@@H](O)[C@H](O)C=C	138883964	YVSWMCCTIVHXRQ-ZYUZMQFOSA-N	217.265	-1.608	30	1	BAEF	
N[C@H](CC(=O)N[C@H](CS)C(=O)O)C(=O)O	50027294	JTEFQKZURQBRIV-QWWZWVQMSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-vitro
NC(=O)CC(NC(=O)[C@@H](N)CS)=C(O)O	100386247	CNYPJKDWERAZEY-VKHMYHEASA-N	235.265	-1.480	30	1	BAEF	endogenous,in-vitro
C[C@](O)(C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@H]2O)CO	2356538690	NBVMVBRMJCNNNY-UNQZSWDGSA-N	226.228	-1.838	30	1	BAEF	
C[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](CO)N1CC=O	36351337	TVTBPJSCVHDHKU-XRBOHMRVSA-N	219.237	-2.667	30	1	BAEF	
OC[C@H]1O[C@H](OCCS)[C@H](O)[C@@H](O)[C@@H]1O	95921636	HUYFGRHVKQZODJ-CBQIKETKSA-N	240.277	-2.267	30	1	BAEF	
CC(=O)C[C@@]1(O)C(N)=C(C(=O)O)C(=O)[C@H]2O[C@H]21	105558539	PWWNTPFXJSBHQK-GTNGPMTGSA-N	241.199	-1.656	30	1	BAEF	
CC(C)[C@H](NC(=O)CNC(=O)CS)C(N)=O	49051798	TUOYVMZLXHRFIC-QMMMGPOBSA-N	247.320	-1.342	30	1	BAEF	
CC#CC#CC#CC#C[C@H](O)[C@@H](O)[C@@H](O)CO	14771817	CBKQFMQQQCEGGI-RWMBFGLXSA-N	232.235	-1.905	30	1	BAEF	endogenous,in-man
CC(C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356653144	CRTWQTRFSBJGLK-ANZWQOBJSA-N	231.248	-1.621	30	1	BAEF	
CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O	5888009	PFROTWRHYMLGHR-GKHCUFPYSA-N	210.251	-1.630	30	1	BAEF	in-vivo
OCC1=CO[C@@H](O)[C@H]2C1=C[C@H](O)[C@@]21CO1	86001857	OHFUJVGMWXATSG-JLIMGVALSA-N	212.201	-1.103	30	1	BAEF	in-man
C[S@@](=O)C/C(N)=N\CCC[C@H](N)C(=O)O	231428958	PZGMBMRDRVWIGU-WDDATRMLSA-N	235.309	-1.086	30	1	BAEF	in-vitro
NC1=Nc2ncn(CC#CCO)c2[C@H](N)N1	27433674	WPRBMPPUZCNCAX-SSDOTTSWSA-N	220.236	-1.615	30	1	BAEF	
CC(C)(C#N)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33832278	QLTCHMYAEJEXBT-SYHAXYEDSA-N	247.247	-1.895	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@@H](OC)[C@@H](O)C(=O)O	2356539871	DEJMWXKSKDWWTC-NGJRWZKOSA-N	236.220	-1.324	30	1	BAEF	
C=CCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC	40954454	ZJFGNUOHUSWLNB-KZZCMQFTSA-N	234.248	-1.970	30	1	BAEF	
N#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4134448	GUAMQCQSVFTRNN-BZCSJUTBSA-N	203.194	-2.258	30	1	BAEF	
C[C@H](NC(=O)[C@H](C)NOC(=O)[C@@H](C)N)C(=O)O	36269635	PSOVIWHQDAJGSU-SRQIZXRXSA-N	247.251	-1.641	30	1	BAEF	
C=CC[C@]1(O)C(=O)O[C@@H]2[C@H](O)CO[C@]21O	31870749	KBBIRRJMHPBLJL-MTSNSDSCSA-N	216.189	-1.701	30	1	BAEF	
N#CC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	40670836	AFSZCRGSNMKZGJ-SHGPDSBTSA-N	219.193	-2.938	30	1	BAEF	
C[C@H](O)[C@H](NC(=O)[C@H](N)CS)C(=O)O	56634881	WYVKPHCYMTWUCW-LMVFSUKVSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
COC[C@@H](O)[C@@H](O)[C@H](OC)[C@@H](C=O)OC	115010430	PWBXSZOZBWBLEW-FNCVBFRFSA-N	222.237	-1.417	30	1	BAEF	
C[C@H](O)[C@@H](O)[C@@H]1CNC2=NC(N)=CC(=O)C2=N1	100192527	VOLPPYIYCGCKBU-DQSPEZDDSA-N	238.247	-2.078	30	1	BAEF	in-vitro
N#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169371469	GUAMQCQSVFTRNN-WCMLQCRESA-N	203.194	-2.258	30	1	BAEF	
COC1=C(N)C[C@](O)(CO)CC1=NCC(=O)O	2356543068	KYCBIRYKYQCBFO-SNVBAGLBSA-N	244.247	-1.154	30	1	BAEF	
C[C@H](O)[C@@H](N)C(=O)N[C@H](CS)C(=O)O	50027670	CUTPSEKWUPZFLV-VPENINKCSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
NC[C@H](NC(=O)[C@H]1O[C@H]1C(N)=O)C(=O)O	2356750909	NEROFFUGAIRXGM-NUNKFHFFSA-N	217.181	-3.233	30	1	BAEF	
CN(N)/C(N)=N\CCC[C@H](N)C(=O)O	29134348	NYMOVOAEBZXUSZ-YFKPBYRVSA-N	203.246	-1.701	30	1	BAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100036022	YPZMPEPLWKRVLD-PFCGLBSHSA-N	210.182	-4.018	30	1	BAEF	
CC(NC(=O)[C@H](N)CCCN=C(N)N)=C(O)O	100385874	KYJLCTQIDXPKAK-ZCFIWIBFSA-N	245.283	-1.212	30	1	BAEF	endogenous,in-vitro
N#CC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40646400	GUAMQCQSVFTRNN-HNEXDWKRSA-N	203.194	-2.258	30	1	BAEF	
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1S	5830079	MUOMBPNNVXJUGT-QZABAPFNSA-N	212.292	-1.346	30	1	BAEF	in-vivo
O=C1NC(=O)C(/C=N/c2nnc[nH]2)C(=O)N1	103235873	DYAXSJDHOOGHJY-UNXLUWIOSA-N	222.164	-1.511	30	1	BAEF	
N[C@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O	50027263	JTEFQKZURQBRIV-DMTCNVIQSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-vitro
CC(=O)COC1=C(O)O[C@@H]([C@@H](O)CO)C1=O	101471116	VXKXIIGAQNDFQT-FSPLSTOPSA-N	232.188	-1.360	30	1	BAEF	
C[C@@H](CC(=O)O)[C@](O)(C(=O)O)C(=O)NO	5420293	UKMWRYYABLDUMZ-CLTAVNFZSA-N	221.165	-1.582	30	1	BAEF	biogenic
C=C1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	26378091	OWBINHQGLTVLMN-FTLITQJKSA-N	240.215	-1.657	30	1	BAEF	
N#Cc1c(CN2CCNCC2)no[n+]1[O-]	1772575427	VXHVKQKEAZXWQK-UHFFFAOYSA-N	209.209	-1.415	30	1	BAEF	
CC#CC#CC#CC#C[C@H](O)[C@H](O)[C@@H](O)CO	14771824	CBKQFMQQQCEGGI-AVGNSLFASA-N	232.235	-1.905	30	1	BAEF	endogenous,in-man
C=C1[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O	40457119	MDZZQBJXVOBNJN-ZQARSLAVSA-N	239.231	-1.368	30	1	BAEF	
CNc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@@H]32)c(=O)n1	100789003	DRINUVQKAMXVHC-BUJSFMDZSA-N	239.231	-1.058	30	1	BAEF	
C=CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	28892008	PWFYUSQMOZEDLN-KAMPLNKDSA-N	245.275	-1.451	30	1	BAEF	
OC[C@H](O)C#C[C@]12O[C@@H]1[C@H](O)C=C[C@@H]2O	2356383345	JWTSHQHIVXHRCI-HOTMZDKISA-N	212.201	-2.228	30	1	BAEF	
C[C@H](N)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](N)C=O	114406341	KBSVAZCLQHOLKP-AXMZGBSTSA-N	219.241	-3.302	30	1	BAEF	
NC(=O)CC[C@@H](CS)CNC(=O)[C@@H](N)CO	27100606	XQRHITRCZTWJTJ-RQJHMYQMSA-N	249.336	-1.766	30	1	BAEF	
COC1=C(N)C[C@](O)(CO)C/C1=N\CC(=O)O	135667214	KYCBIRYKYQCBFO-CEXMDJMXSA-N	244.247	-1.154	30	1	BAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CNC(=S)O1	17250685	QLGLZMOFRFISTH-VANKVMQKSA-N	221.234	-2.459	30	1	BAEF	
C#CCN[C@@H](CCCNC(=N)N)C(=O)O	1654710	DMLDMQLYKXWRIU-ZETCQYMHSA-N	212.253	-1.074	30	1	BAEF	
COC(=O)[C@]1(O)C(OC)=C(O)C(=O)[C@]1(C)O	2356647203	FGQFFODKJBQKCL-DTWKUNHWSA-N	232.188	-1.360	30	1	BAEF	
OC[C@H]1O[C@@H](OCCS)[C@H](O)[C@@H](O)[C@H]1O	44169189	HUYFGRHVKQZODJ-DWOUCZDBSA-N	240.277	-2.267	30	1	BAEF	in-vitro
CON=C[C@H](O)[C@@H](O)C(=NOC)[C@@H](O)CO	2356344035	YBQAARAORPYBHY-VMHSAVOQSA-N	236.224	-2.304	30	1	BAEF	
OC[C@H](O)C#C[C@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O	2356383347	JWTSHQHIVXHRCI-SOYHJAILSA-N	212.201	-2.228	30	1	BAEF	
O=C(O)[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CS)O1	72106398	ZIZUGGGWLMPMLD-XUUWZHRGSA-N	238.261	-1.759	30	1	BAEF	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	34870134	ZEPAXLPHESYSJU-LVTNRUAJSA-N	240.208	-4.657	30	1	BAEF	in-vitro
CC[C@](C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356652132	PVJGJEVTFWHZHM-UATFONFRSA-N	245.275	-1.231	30	1	BAEF	
OCCC[S@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473083656	PBIHOKIPJCNFMI-UZVNTWEBSA-N	223.314	-1.669	30	1	BAEF	
N#CC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	169371311	AFSZCRGSNMKZGJ-OMKQZNDVSA-N	219.193	-2.938	30	1	BAEF	
NCCCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	16052636	ZLLQXILWWIGNJJ-HXFLIBJXSA-N	247.295	-2.829	30	1	BAEF	in-vitro
CO/N=C(/[C@H](O)CO)[C@@H](O)[C@H](O)/C=N/OC	535384795	YBQAARAORPYBHY-WDOSCERSSA-N	236.224	-2.304	30	1	BAEF	in-vitro
CC=CC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)C1=O	2356430213	PSJQCAMBOYBQEU-SWPVVBRQSA-N	242.227	-1.303	30	1	BAEF	
O=C(O)[C@H](CS)NC(=O)[C@H]1C[C@@H](O)CN1	95617730	DTCRAYVKSFZQIQ-PBXRRBTRSA-N	234.277	-1.792	30	1	BAEF	endogenous,in-man
C[C@H](N)C(=O)NC(CCCN=C(N)N)=C(O)O	100385754	JYFQKKIRSSTOGO-YFKPBYRVSA-N	245.283	-1.212	30	1	BAEF	endogenous,in-vitro
C#CCN1C[C@@H](N(C)CCCO)CS1(=O)=O	96020630	XCKNOMMCXVRSPG-SNVBAGLBSA-N	246.332	-1.052	30	3	BAEF	
COC[C@H](O)[C@H](O)[C@@H](O)[C@@H](C=O)OC	2356401789	OJBVKTGJVJESJJ-YWIQKCBGSA-N	208.210	-2.071	30	1	BAEF	
CO[C@@H](C=O)[C@H](OC)[C@H](OC)[C@H](O)C(=O)O	166118122	DEJMWXKSKDWWTC-DKXJUACHSA-N	236.220	-1.324	30	1	BAEF	
N#CC[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	169371470	GUAMQCQSVFTRNN-RLMOJYMMSA-N	203.194	-2.258	30	1	BAEF	
N#CCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	1772657393	OYWGNGNFRPMACV-SVSWQMSJSA-N	230.264	-2.047	30	1	BAEF	
NOS(=O)(=O)N[C@H]1C=C[C@@H](O)[C@@H](CO)O1	473087675	LPNRCTNMIYFOQG-HSUXUTPPSA-N	240.237	-2.655	30	1	BAEF	
N[C@@H](CS)C(=O)N1CCNC(=O)C1	1857578918	OYZYROFKNILUNP-YFKPBYRVSA-N	203.267	-1.798	30	1	BAEF	
O=P(O)(O)OC[C@@H](O)[C@H](O)[C@H](O)/C=N/O	40514628	YJPTUYAIFQHRSA-MKADQVAJSA-N	245.124	-2.362	30	1	BAEF	
N#CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	26829101	GUAMQCQSVFTRNN-QYYLWSOASA-N	203.194	-2.258	30	1	BAEF	
C=NO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	40548170	ZRZIIBTUDYQZRZ-ZVPSTABDSA-N	207.182	-2.582	30	1	BAEF	
N#CC[C@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	169321436	QFGXFUCVIXHJEO-QQGCVABSSA-N	202.210	-2.685	30	1	BAEF	
C#CCN1C[C@H](N(C)CCCO)CS1(=O)=O	96020631	XCKNOMMCXVRSPG-JTQLQIEISA-N	246.332	-1.052	30	3	BAEF	
C[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)N1CC=O	27079721	TVTBPJSCVHDHKU-QKAWAISNSA-N	219.237	-2.667	30	1	BAEF	
CO/N=C(/[C@H](O)CO)[C@H](O)[C@H](O)/C=N/OC	535384793	YBQAARAORPYBHY-UXRWODJJSA-N	236.224	-2.304	30	1	BAEF	in-vitro
C#CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	40828568	WPMZCQVCZYITET-NXRLNHOXSA-N	234.273	-1.847	30	1	BAEF	
C[C@@H](O)[C@@H](N)C(=O)N[C@@H](CS)C(=O)O	56634884	CUTPSEKWUPZFLV-MROZADKFSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
O=C(N[C@@H](CS)C(=O)O)[C@@H]1C[C@H](O)CN1	95617727	DTCRAYVKSFZQIQ-ZLUOBGJFSA-N	234.277	-1.792	30	1	BAEF	endogenous,in-man
O=C[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O	2356342897	FCMSQGXJQIDTCO-UCVXFZOQSA-N	242.187	-2.233	30	1	BAEF	
COC[C@H](O)[C@H](OC)[C@@H](O)[C@H](C=O)OC	2356574727	LMHKDVPFDHNVFB-JBDRJPRFSA-N	222.237	-1.417	30	1	BAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H]1CNC(=S)O1	299816769	QLGLZMOFRFISTH-BGPJRJDNSA-N	221.234	-2.459	30	1	BAEF	
CC(C)(C#N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238745535	CRTWQTRFSBJGLK-SYHAXYEDSA-N	231.248	-1.621	30	1	BAEF	
CCN=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	2356606105	CTNBESGEKMCKRZ-DKXJUACHSA-N	207.226	-2.487	30	1	BAEF	
C=C1[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@H]1O	40457120	MDZZQBJXVOBNJN-VDAHYXPESA-N	239.231	-1.368	30	1	BAEF	
C[C@]12O[C@@H]1[C@H](O)[C@]1(O)C=CO[C@@H](O)[C@H]12	2356430872	UMGBQKUHUPVQPN-RFYZFGSOSA-N	200.190	-1.272	30	1	BAEF	
NC(=O)C[C@H](N)C(=O)NC(CS)=C(O)O	100386023	GRNDSWVBJQHSBF-VKHMYHEASA-N	235.265	-1.480	30	1	BAEF	endogenous,in-vitro
O=C1C=C(CN2CCNCC2)OCC1=O	957739222	QMNLMSQSGQGWDK-UHFFFAOYSA-N	210.233	-1.056	30	1	BAEF	
C=C(C)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356387526	XJEVPMIXWZHRML-NZHYYXIDSA-N	248.275	-1.231	30	1	BAEF	
Nc1ccn([C@@H]2OC/C(=N/O)C[C@H]2O)c(=O)n1	238787420	QPALUKSOKICOMY-NKPVYOSFSA-N	240.219	-1.065	30	1	BAEF	
N#C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	6090935	NAYWDPCVMGTHMW-RRKCRQDMSA-N	241.178	-1.152	30	1	BAEF	
CS(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)NO	40429567	SOONHHZPGHUUEI-UHNVWZDZSA-N	224.238	-2.113	30	1	BAEF	
N[C@@H](CO)C(=O)NC(CS)=C(O)O	100387960	OQPFERNOVMRWQZ-VKHMYHEASA-N	208.239	-1.363	30	1	BAEF	endogenous,in-vitro
CN[C@@H]1[C@H]2[C@@H]3CC[N+]2(C(=O)C=O)C[C@H]1O3	238778676	ZUTUDCUWFZDHEV-HGWJYJPYSA-N	211.241	-1.330	30	1	BAEF	
COC[C@H](O)[C@H](O)[C@H](OC)[C@H](C=O)OC	2356515467	PWBXSZOZBWBLEW-XSPKLOCKSA-N	222.237	-1.417	30	1	BAEF	
C=C1[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1CO	26579784	OWBINHQGLTVLMN-XVYDVKMFSA-N	240.215	-1.657	30	1	BAEF	
NCC(=O)N[C@H]1CC(=O)N(CC(=O)NO)C1=O	73225013	NGXIKQAPRWGGTP-BYPYZUCNSA-N	244.207	-3.306	30	1	BAEF	
C/C=N/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28523245	NEGGDCWUVQDYLQ-VKQNKYROSA-N	221.209	-2.191	30	1	BAEF	
C[C@H](O)[C@@H](NC(=O)[C@@H](N)CS)C(=O)O	50027066	WYVKPHCYMTWUCW-VAYJURFESA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
C[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C=CC1=O	1625433	MVJZWNKCNLNGCU-YLWLKBPMSA-N	223.188	-1.026	30	1	BAEF	
NC(=O)CC[C@@H](CS)CNC(=O)[C@H](N)CO	27100608	XQRHITRCZTWJTJ-RNFRBKRXSA-N	249.336	-1.766	30	1	BAEF	
N[C@H]1CC(=O)N([C@@H](CS)C(=O)O)C1=O	58649622	SZTCYLPUUUGCPP-IMJSIDKUSA-N	218.234	-1.544	30	1	BAEF	in-vitro
O=C(O)C[C@H](NC(=O)CS)C(=O)O	13600063	IOPJJFFNJXHRQO-VKHMYHEASA-N	207.207	-1.040	30	1	BAEF	
N#CC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253749450	GUAMQCQSVFTRNN-BJNUKLAGSA-N	203.194	-2.258	30	1	BAEF	
C=NO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28524549	ZRZIIBTUDYQZRZ-REQIZBSHSA-N	207.182	-2.582	30	1	BAEF	
C[C@H]1N[C@](C#N)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	27080171	FLLQOHSETIWKRT-QQGCVABSSA-N	202.210	-2.685	30	1	BAEF	
NCC(=O)NC(CCCN=C(N)N)=C(O)O	69486902	CZKDZAKPJOOCQE-UHFFFAOYSA-N	231.256	-1.600	30	1	BAEF	endogenous,in-vitro
C[C@](O)(C#C[C@]12O[C@@H]1[C@H](O)C=C[C@H]2O)CO	2356538687	NBVMVBRMJCNNNY-MVCUBJFGSA-N	226.228	-1.838	30	1	BAEF	
N#CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	1530267	QUAADUAOVLZBJM-NTSWFWBYSA-N	243.219	-1.338	30	1	BAEF	in-vitro,metabolite
C=C1[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@@H]1O	3821	PULHLIOPJXPGJN-ZQARSLAVSA-N	239.231	-1.368	30	1	BAEF	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CNC(=S)O1	105518410	QLGLZMOFRFISTH-FSIIMWSLSA-N	221.234	-2.459	30	1	BAEF	
CC(C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253989076	QLTCHMYAEJEXBT-ANZWQOBJSA-N	247.247	-1.895	30	1	BAEF	
COC1=C(O)[C@@H](O)[C@](C)(O)[C@@H](O)C1=O	100124383	LRBPRGJTEKWLOW-CSMHCCOUSA-N	204.178	-1.542	30	1	BAEF	
N#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	26829096	GUAMQCQSVFTRNN-SLBCVNJHSA-N	203.194	-2.258	30	1	BAEF	
Cc1c(/C=N/NC(N)=S)no[n+]1[O-]	34450874	IVUWLNIUNZEXHM-FARCUNLSSA-N	201.211	-1.216	30	1	BAEF	
CO[C@@H](C=O)[C@H](OC)[C@@H](O)[C@H](O)C(=O)O	238759330	XTXBTGQHWHSMGL-AXMZGBSTSA-N	222.193	-1.978	30	1	BAEF	
COC(=O)[C@@]1(O)C(OC)=C(O)C(=O)[C@@]1(C)O	2356647202	FGQFFODKJBQKCL-BDAKNGLRSA-N	232.188	-1.360	30	1	BAEF	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)[P@@H](=O)O	25965831	GWSFKOTWSDKFRJ-SCSAIBSYSA-N	239.172	-1.386	30	1	BAEF	
N=C(N)NC(=N)N=C(NO)c1nonc1N	653780498	QDFLGWBZRQJVTM-UHFFFAOYSA-N	227.188	-2.205	30	1	BAEF	
C[C@@H](CC(=O)O)[C@@](O)(C(=O)O)C(=O)NO	5420296	UKMWRYYABLDUMZ-NOWQDGDBSA-N	221.165	-1.582	30	1	BAEF	biogenic
N/C(=N\[N+](=O)[O-])NCCC[C@@H](N)[P@@H](=O)O	25965839	GWSFKOTWSDKFRJ-BYPYZUCNSA-N	239.172	-1.386	30	1	BAEF	
COC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](C=O)OC	34259614	OJBVKTGJVJESJJ-WCTZXXKLSA-N	208.210	-2.071	30	1	BAEF	
NOS(=O)(=O)N[C@H]1C=C[C@H](O)CO1	473086975	JGUXCVYNAUAHEG-CRCLSJGQSA-N	210.211	-2.016	30	1	BAEF	
COC(=O)[C@@]1(O)C(OC)=C(O)C(=O)[C@]1(C)O	2356647204	FGQFFODKJBQKCL-IUCAKERBSA-N	232.188	-1.360	30	1	BAEF	
N#CC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	26834715	AFSZCRGSNMKZGJ-YMVPXFTJSA-N	219.193	-2.938	30	1	BAEF	
C[C@H](N)C(=O)N[C@@H](CS)C(=O)NCC(=O)O	39796945	KRHRBKYBJXMYBB-WHFBIAKZSA-N	249.292	-2.051	30	1	BAEF	in-vitro
O=C1N[C@]2(O)C[C@H]([C@@H]1[N+](=O)[O-])[C@@H]1CO[C@@H]2O1	104101526	WXPGMTQUBGOTCO-SENBSOSPSA-N	230.176	-1.789	30	1	BAEF	
N/C(=N\O)NCC(F)(F)C[C@H](N)C(=O)O	40918422	QXBLLIQSPQNWCP-VKHMYHEASA-N	226.183	-1.283	30	1	BAEF	
C[S@@+](N)(=O)C[C@@](O)(CC(=O)O)C(=O)O	377833747	PSCDTFAJGFDXAO-DXRPGJJCSA-O	226.230	-1.720	30	1	BAEF	
CO[C@@H](C=O)[C@H](OC)[C@H](OC)[C@H](O)CO	139348202	LOODZAPIPITKBN-XAVMHZPKSA-N	222.237	-1.417	30	1	BAEF	
CC(C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	94516713	QLTCHMYAEJEXBT-ZTKNNBQKSA-N	247.247	-1.895	30	1	BAEF	
Nc1ccn([C@H](OCCO)C(=O)NO)c(=O)n1	29553451	WHIOTPOSSNZYRX-SSDOTTSWSA-N	244.207	-2.162	30	1	BAEF	
CC(C)(O)C=CC1=C[C@H](O)[C@H](O)[C@H](O)C1=O	2356813370	CGCYZWMUHVBHAJ-UJNFCWOMSA-N	228.244	-1.095	30	1	BAEF	
C[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C=CC1=O	1625434	MVJZWNKCNLNGCU-SVGQVSJJSA-N	223.188	-1.026	30	1	BAEF	
COc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)n1	6483970	IOJUZDPNBIAHGR-ZOQUXTDFSA-N	240.215	-1.091	30	1	BAEF	
C[C@]1(O)C[C@@H](O)[C@](O)(CC=O)[C@@H]1C=O	72106763	NZSTVWVZQPBFHU-HXFLIBJXSA-N	202.206	-1.363	30	1	BAEF	
CC(C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253989077	QLTCHMYAEJEXBT-QMGXLNLGSA-N	247.247	-1.895	30	1	BAEF	
OC[C@H]1N/C(=N\CC2CC2)[C@H](O)[C@@H](O)[C@H]1O	299821405	KBOHQVBIMYGTHT-RYPBNFRJSA-N	230.264	-2.158	30	1	BAEF	
CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O	5888013	PFROTWRHYMLGHR-NYMZXIIRSA-N	210.251	-1.630	30	1	BAEF	in-vivo
O=C1N[C@]2(O)C[C@@H]([C@@H]1[N+](=O)[O-])[C@@H]1CO[C@@H]2O1	104101530	WXPGMTQUBGOTCO-AYAWYFGXSA-N	230.176	-1.789	30	1	BAEF	
O=C(O)CC/N=C/C1C(=O)NC(=O)NC1=O	8813440	ZCUONXLHKNKTJY-YCRREMRBSA-N	227.176	-1.486	30	1	BAEF	
C/C=N/O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	28523247	NEGGDCWUVQDYLQ-QGJFHUGYSA-N	221.209	-2.191	30	1	BAEF	
C=C1[C@@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@H]1O	26579785	OWBINHQGLTVLMN-YEPSODPASA-N	240.215	-1.657	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@H](O)[C@@H](O)CO	2356695334	CPALRJNELRTQTO-OSMVPFSASA-N	208.210	-2.071	30	1	BAEF	
CC(=O)N[C@H]1[C@H](S)O[C@H](CO)[C@@H](O)[C@@H]1O	13513950	VCMPRRSCFNIDNS-PVFLNQBWSA-N	237.277	-2.140	30	1	BAEF	
O=C1NC(=O)C(/C=N/n2cnnc2)C(=O)N1	103235877	DRUKMOHIIXWGRX-BCTAIJSYSA-N	222.164	-1.906	30	1	BAEF	
C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)N1CC=O	27079701	TVTBPJSCVHDHKU-GOFVFXDOSA-N	219.237	-2.667	30	1	BAEF	
C=C1C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=N	85919049	BQWZMMMOWXGNRM-VQVTYTSYSA-N	241.247	-1.168	30	1	BAEF	
COC[C@H](O)[C@H](O)[C@@H](OC)[C@@H](C=O)OC	2356515466	PWBXSZOZBWBLEW-KZVJFYERSA-N	222.237	-1.417	30	1	BAEF	
C=C1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	169321429	NALWIILQXSLCFE-ATRFCDNQSA-N	244.178	-1.560	30	1	BAEF	
C=CCO[C@H]1O[C@H](CO)[C@@H](OC)[C@H](O)[C@@H]1O	653851576	VOIKDSWIMJSKCR-SPFKKGSWSA-N	234.248	-1.357	30	1	BAEF	
C/C=N/O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	40540527	NEGGDCWUVQDYLQ-HVILNSJJSA-N	221.209	-2.191	30	1	BAEF	
OCC1=CO[C@@H](O)[C@H]2C1=C[C@H](O)[C@]21CO1	86001853	OHFUJVGMWXATSG-SGIHWFKDSA-N	212.201	-1.103	30	1	BAEF	in-man
C/C(=N\N)C1C(=O)N(C)C(=O)N(C)C1=O	103235897	SKUDCNJWFNNLEK-ONNFQVAWSA-N	212.209	-1.012	30	1	BAEF	
CO[C@H](C=O)[C@H](O)[C@@H](OC)[C@H](O)CO	2356532224	UITMJPZVJJKFBV-NGJRWZKOSA-N	208.210	-2.071	30	1	BAEF	
OC[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	66078380	HDGWKOXLGFQAEX-WSLMTVFLSA-N	225.286	-2.946	30	1	BAEF	
CC#CC#CC#CC#C[C@H](O)[C@H](O)[C@H](O)CO	86002157	CBKQFMQQQCEGGI-XQQFMLRXSA-N	232.235	-1.905	30	1	BAEF	endogenous,in-man
O=C1N[C@@]2(O)C[C@@H]([C@@H]1[N+](=O)[O-])[C@@H]1CO[C@@H]2O1	104101520	WXPGMTQUBGOTCO-UUAQHVJLSA-N	230.176	-1.789	30	1	BAEF	
COC[C@H](O)C#C[C@]12O[C@@H]1[C@H](O)C=C[C@@H]2O	2356663312	AKZOGHIOUABLTI-KAMPLNKDSA-N	226.228	-1.574	30	1	BAEF	
NC(N)=NC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O	6293038	LXQDZCCPYLOHOJ-GQXJQEMDSA-N	221.213	-4.554	30	1	BAEF	in-vitro
CO[C@H](C=O)[C@H](OC)[C@@H](O)[C@@H](O)CO	2356695335	CPALRJNELRTQTO-YWIQKCBGSA-N	208.210	-2.071	30	1	BAEF	
N/C(S)=c1/cc2c(oc1=O)=CC(=O)C=C2	34208973	ATJYHLIHBMIXEW-VQHVLOKHSA-N	221.237	-1.030	30	3	BAEF	
CO[C@H](C=O)[C@H](OC)[C@@H](OC)[C@H](O)CO	2356630957	LOODZAPIPITKBN-HXFLIBJXSA-N	222.237	-1.417	30	1	BAEF	
C=C1[C@H](O)[C@H](O)CO[C@@H]1n1ccc(=O)[nH]c1=O	71296882	CDVHCMIDHIPPEG-YEPSODPASA-N	240.215	-1.657	30	1	BAEF	
C[C@H]1N[C@@](C#N)(CO)[C@@H](O)[C@@H](O)[C@H]1O	36351340	FLLQOHSETIWKRT-LQOSVEJXSA-N	202.210	-2.685	30	1	BAEF	
C=C(CC[C@@H](O)[C@](C)(O)CO)[C@H](O)CO	39169894	HWSDPJWYWJYJLF-OPRDCNLKSA-N	220.265	-1.220	30	1	BAEF	
CON=C[C@H](O)[C@@H](O)C(=NOC)[C@H](O)CO	2356344033	YBQAARAORPYBHY-SHYZEUOFSA-N	236.224	-2.304	30	1	BAEF	
Nc1nnnn1N/C=C1\C=C([N+](=O)[O-])C=CC1=O	13125090	GDZOGSVDRTYJMV-SNAWJCMRSA-N	249.190	-1.018	30	3	BAEF	
C[C@@H]1O[C@@H]1C=CC(=O)[C@]1(O)C(=O)OC[C@@H]1CO	2356730861	NDWZCKPIOWDQOR-SDCKUUTBSA-N	242.227	-1.205	30	1	BAEF	
O=C(O)C[C@@](O)(C(=O)O)[C@H](S)C(=O)O	13740345	SVKLQJXHCIOPPE-CVYQJGLWSA-N	224.190	-1.340	30	1	BAEF	
C=CC[C@]1(O)C(=O)O[C@@H]2[C@H](O)CO[C@@]21O	31870748	KBBIRRJMHPBLJL-YGBUUZGLSA-N	216.189	-1.701	30	1	BAEF	
C=C1[C@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	40457121	MDZZQBJXVOBNJN-NBEYISGCSA-N	239.231	-1.368	30	1	BAEF	
C[C@@H]1N[C@](C#N)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	27080165	FLLQOHSETIWKRT-GWVFRZDISA-N	202.210	-2.685	30	1	BAEF	
C[C@@H]1OCC2=C([C@H](O)[C@@H](O)CC2=O)[C@@H]1O	2356413785	KDNZSSLMCKKDIL-QOJWFPMSSA-N	214.217	-1.243	30	1	BAEF	
COC1=C(NCCO)C[C@](O)(CO)CC1=O	2356807780	YDDMNIUVPXFVHD-SNVBAGLBSA-N	231.248	-1.487	30	1	BAEF	
O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)/C=N/O	39171284	YJPTUYAIFQHRSA-QQDPQJAGSA-N	245.124	-2.362	30	1	BAEF	
CC[C@](C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356652130	PVJGJEVTFWHZHM-BAMVVWIKSA-N	245.275	-1.231	30	1	BAEF	
C[C@]1(O)[C@H](O)[C@@H](O)[C@H](O)[C@@]1(O)C[C@H](O)C=O	238775815	ADIPDRPBEZELRZ-PQYJCFRRSA-N	236.220	-3.485	30	1	BAEF	
CN/C(=N/C#N)NCCCNc1nc(N)n[nH]1	169327583	ZQODQNNRCUJZNL-UHFFFAOYSA-N	237.271	-1.165	30	1	BAEF	
N#CC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	1530269	QUAADUAOVLZBJM-PHDIDXHHSA-N	243.219	-1.338	30	1	BAEF	in-vitro,metabolite
NCCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	58534238	DLJHAXCHAGEDCG-NGJRWZKOSA-N	233.268	-3.220	30	1	BAEF	
CC1=CO[C@@H](O)[C@@H]2[C@H]3O[C@H]3[C@@H](O)[C@]12O	238763304	BEPSPJNQDRJMRF-ZLFMKPOPSA-N	200.190	-1.272	30	1	BAEF	
COC[C@H](O)[C@H](O)[C@@H](OC)[C@H](C=O)OC	2356515465	PWBXSZOZBWBLEW-JBDRJPRFSA-N	222.237	-1.417	30	1	BAEF	
CC(=O)OCC1=CC(=O)[C@H](O)[C@@H](O)[C@@H]1O	101464795	LOPWYRAMULJJKP-VGMNWLOBSA-N	216.189	-1.859	30	1	BAEF	
CC(C)(C#N)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	13783744	QLTCHMYAEJEXBT-GOFVFXDOSA-N	247.247	-1.895	30	1	BAEF	in-vitro
N[C@@H](CCCCNC(=O)[C@H](N)CS)C(=O)O	50028009	ZPLTXTROMWYDIX-NKWVEPMBSA-N	249.336	-1.058	30	1	BAEF	endogenous,in-vitro
CON=C[C@H](O)[C@H](O)C(=NOC)[C@H](O)CO	2356344030	YBQAARAORPYBHY-BBVRLYRLSA-N	236.224	-2.304	30	1	BAEF	
C=CCOC[C@H](O)CN1CC(=O)N[C@@H]1NCC	27646761	SWBCCQHSNJCVAI-KOLCDFICSA-N	243.307	-1.125	30	1	BAEF	
C=C1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O	26378090	OWBINHQGLTVLMN-BWVDBABLSA-N	240.215	-1.657	30	1	BAEF	
CO[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C=O	238737795	QGGOCWIJGWDKHC-BGPJRJDNSA-N	208.166	-2.632	30	1	BAEF	
CC#CC#CC#CC#C[C@@H](O)[C@@H](O)[C@H](O)CO	86002165	CBKQFMQQQCEGGI-JHJVBQTASA-N	232.235	-1.905	30	1	BAEF	in-man
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S	5830031	MUOMBPNNVXJUGT-UKFBFLRUSA-N	212.292	-1.346	30	1	BAEF	in-vivo
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CNC(=S)O1	17250677	QLGLZMOFRFISTH-AZGQCCRYSA-N	221.234	-2.459	30	1	BAEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O	238751595	SPCTWPHFTWRLDN-UYXSQOIJSA-N	244.243	-1.534	30	1	BAEF	
N#Cc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1N	105282496	HQUFDEULYSDZNH-JVZYCSMKSA-N	240.219	-2.052	30	3	BAEF	
N#CC[C@]1(O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	169371310	AFSZCRGSNMKZGJ-RLMOJYMMSA-N	219.193	-2.938	30	1	BAEF	
CN[C@@H]1[C@H]2C[N@+]3(C(=O)C=O)CC[C@@H](O2)[C@@H]13	2356593869	ZUTUDCUWFZDHEV-QAFCFCBASA-N	211.241	-1.330	30	1	BAEF	
CN(CCC[C@H](N)C(=O)O)/C(=N/O)NO	29059196	FQOBXIWZIBXWRL-YFKPBYRVSA-N	220.229	-1.166	30	1	BAEF	
COC[C@@H](O)[C@H](OC)[C@H](O)[C@@H](C=O)OC	34259597	LMHKDVPFDHNVFB-BGZDPUMWSA-N	222.237	-1.417	30	1	BAEF	
O=CC[C@@H](O)[C@H](O)[C@H](O)CO[PH](O)(O)O	62624732	VVBOYOOUAHKCCJ-PBXRRBTRSA-N	246.152	-2.939	30	1	BAEF	in-vitro
C[C@H](O)[C@@H](NC(=O)[C@H](N)CS)C(=O)O	50027537	WYVKPHCYMTWUCW-VPENINKCSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
N[C@H](CS)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	95617706	JQNFSWJEERESHM-KVQBGUIXSA-N	234.277	-1.710	30	1	BAEF	endogenous,in-man
O=C1C=C[C@H]([C@@H]2C=CC(=O)[C@@H](CO)O2)C(=O)N1	101539998	FHBSNRMDUHSXCF-BWVDBABLSA-N	237.211	-1.300	30	1	BAEF	
CON=C(C[C@@H](N)C(=O)O)CP(=O)(O)O	299823657	ZIUGFBPZKPIFII-RXMQYKEDSA-N	240.152	-1.032	30	1	BAEF	
O=C(NO)[C@H](OCCO)n1ccc(=O)[nH]c1=O	29559207	WAIKHPMCCXSNKO-ZETCQYMHSA-N	245.191	-2.451	30	1	BAEF	
N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N	16999660	HQUFDEULYSDZNH-JAGXHNFQSA-N	240.219	-2.052	30	3	BAEF	
N#CC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	26834713	AFSZCRGSNMKZGJ-HEIBUPTGSA-N	219.193	-2.938	30	1	BAEF	
COC(=O)[C@]1(O)C(OC)=C(O)C(=O)[C@@]1(C)O	2356647205	FGQFFODKJBQKCL-RKDXNWHRSA-N	232.188	-1.360	30	1	BAEF	
NC(N)=NC(P(=O)(O)O)P(=O)(O)O	5829414	ZZRSCRSCOGNYOD-UHFFFAOYSA-N	233.057	-2.101	30	1	BAEF	
CC(=O)COC1=C(O)O[C@H]([C@@H](O)CO)C1=O	101471113	VXKXIIGAQNDFQT-CAHLUQPWSA-N	232.188	-1.360	30	1	BAEF	
CC(/C=N/N(C)C(=N)N)=N/N(C)C(=N)N	17325429	PWOLUTGOFCVQCK-OMKNBNTGSA-N	212.261	-1.001	30	1	BAEF	
CN=c1cc(N)n(OS(=O)(=O)O)c(N)n1	377423473	UXGVXENSTGFNGD-UHFFFAOYSA-N	235.225	-2.191	30	1	BAEF	
O=P(O)(O)OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/O	58548200	YJPTUYAIFQHRSA-NDWGRENYSA-N	245.124	-2.362	30	1	BAEF	
N[C@H](CCC(=O)CCNCC=O)C(=O)O	62613381	SSNXXAXHQSXHKM-MRVPVSSYSA-N	216.237	-1.074	30	1	BAEF	in-vitro
C/C=C/C(=O)OCC1=C[C@H](O)[C@@H](O)[C@@H](O)C1=O	143181264	PSJQCAMBOYBQEU-ZZSALBAMSA-N	242.227	-1.303	30	1	BAEF	
N[C@H](CCCCNC(=O)[C@@H](N)CS)C(=O)O	50027938	ZPLTXTROMWYDIX-RQJHMYQMSA-N	249.336	-1.058	30	1	BAEF	endogenous,in-vitro
C=NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28524552	ZRZIIBTUDYQZRZ-ZFYZTMLRSA-N	207.182	-2.582	30	1	BAEF	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1C=O	87527825	PGEQHCHOUZXRSA-XZMZPDFPSA-N	247.203	-2.387	30	1	BAEF	in-vitro
COC[C@H](O)[C@H](OC)[C@@H](OC)[C@@H](O)C=O	2356516171	OHWRFXMAKSGOGG-JBDRJPRFSA-N	222.237	-1.417	30	1	BAEF	
NOS(=O)(=O)N[C@H]1C=C[C@H](O)[C@@H](CO)O1	473130795	LPNRCTNMIYFOQG-KVQBGUIXSA-N	240.237	-2.655	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@H](OC)[C@@H](O)C(=O)O	2356539872	DEJMWXKSKDWWTC-OOJXKGFFSA-N	236.220	-1.324	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@H](O)[C@H](O)CO	166159623	CPALRJNELRTQTO-XUTVFYLZSA-N	208.210	-2.071	30	1	BAEF	
C[C@H](O)[C@H](O)[C@@H]1CNC2=NC(N)=CC(=O)C2=N1	100192521	VOLPPYIYCGCKBU-PJPYAQQDSA-N	238.247	-2.078	30	1	BAEF	in-vitro
OCC1=CO[C@@H](O)[C@H]2C1=C[C@@H](O)[C@]21CO1	86001850	OHFUJVGMWXATSG-ZYUZMQFOSA-N	212.201	-1.103	30	1	BAEF	in-man
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100036018	YPZMPEPLWKRVLD-NEVCITSRSA-N	210.182	-4.018	30	1	BAEF	
N[C@@H](C(=O)NO)C(=O)NCCc1ccccn1	35273427	GKINOCZTSHTFIU-MRVPVSSYSA-N	238.247	-1.427	30	1	BAEF	
C[S@@+](N)(=O)CC[C@H](N)P(=O)(O)O	102967412	ANYGMAGILNQIEA-LJEIHNFPSA-O	217.207	-1.158	30	1	BAEF	
N[C@H](CS)C(=O)NCCCC[C@@H](N)C(=O)O	50028011	ZPLTXTROMWYDIX-RNFRBKRXSA-N	249.336	-1.058	30	1	BAEF	endogenous,in-vitro
C[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)N1CC=O	36351339	TVTBPJSCVHDHKU-ABXGFROZSA-N	219.237	-2.667	30	1	BAEF	
COC1=C(N)C[C@@](O)(CO)CC1=NCC(=O)O	2356543065	KYCBIRYKYQCBFO-JTQLQIEISA-N	244.247	-1.154	30	1	BAEF	
NCNC[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	19331874	GLFOLNVBEBXCFF-LURJTMIESA-N	233.276	-2.304	30	1	BAEF	
CNc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)n1	6481976	DRINUVQKAMXVHC-ZOQUXTDFSA-N	239.231	-1.058	30	1	BAEF	
O=C(O)[C@@H](CS)N1C(=O)CNC1=O	71754198	SFGGZQHTYYSZAT-GSVOUGTGSA-N	204.207	-1.079	30	1	BAEF	endogenous,in-vitro
C=C1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	13650105	MDZZQBJXVOBNJN-FTLITQJKSA-N	239.231	-1.368	30	1	BAEF	
C=CCOC[C@@H](O)CN1CC(=O)N[C@@H]1NCC	40511484	SWBCCQHSNJCVAI-ONGXEEELSA-N	243.307	-1.125	30	1	BAEF	
C=CCO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O	263621350	ZOIPKVBHIUBYNB-GOFVFXDOSA-N	220.221	-2.011	30	1	BAEF	in-vitro
O=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1	100660337	WIRVQQCUKDPURA-PEBGCTIMSA-N	243.215	-2.260	30	3	BAEF	in-vitro
CC(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O	26404058	XDSOPSAYIPTGOO-FSPLSTOPSA-N	230.220	-1.331	30	1	BAEF	
C=C1[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	40457115	OWBINHQGLTVLMN-ZQARSLAVSA-N	240.215	-1.657	30	1	BAEF	
C#CCNC(=O)CN(CCCN)CCCN	28874528	UYRZEJWEVBEREK-UHFFFAOYSA-N	226.324	-1.265	30	1	BAEF	
N[C@@H]1C(=O)C=CN([C@H]2CC[C@@H](CO)O2)C1=O	40455377	YXRRTMXELBJWHI-NBEYISGCSA-N	226.232	-1.264	30	1	BAEF	
C=NO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28524551	ZRZIIBTUDYQZRZ-FHKSGDNWSA-N	207.182	-2.582	30	1	BAEF	
O=C[C@@H](NC(=O)CO)[C@@H](O)[C@H](O)[C@H](O)CO	34997271	ISMNOIMBJZMCCK-SJNFNFGESA-N	237.208	-4.263	30	1	BAEF	in-vitro
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](CO)C1	103181792	ODYFZBGPIODJDH-WXEKBURVSA-N	226.192	-1.277	30	1	BAEF	
CC(C)(O)C=CC1=C[C@H](O)[C@H](O)[C@@H](O)C1=O	2356813368	CGCYZWMUHVBHAJ-HGNGGELXSA-N	228.244	-1.095	30	1	BAEF	
COC1=CC(=O)C(N[C@@H](CO)C(=O)O)=CC1=O	100958625	DAIODCQFXXBJKC-LURJTMIESA-N	241.199	-1.413	30	1	BAEF	
OCC1=CO[C@H](O)[C@@H]2C1=C[C@H](O)[C@@]21CO1	257502142	OHFUJVGMWXATSG-XKNYDFJKSA-N	212.201	-1.103	30	1	BAEF	endogenous,in-man
C=NC1=N[C@H]2[C@@H](O1)[C@H](CO)[C@@H](O)[C@@H]2O	33821201	YJMIXNAZGREWGZ-GKHCUFPYSA-N	200.194	-1.846	30	1	BAEF	in-vivo
NC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	5132030	VITVUDZBVHPRHH-SLPGGIOYSA-N	222.197	-3.703	30	1	BAEF	in-vitro
CN[C@@H]1[C@H]2C[N@+]3(C(=O)C=O)CC[C@H](O2)[C@@H]13	2356593868	ZUTUDCUWFZDHEV-HDLOBUAJSA-N	211.241	-1.330	30	1	BAEF	
O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H]2O[C@@H]21	101199804	LQYKGSDSBXRVAH-CCXZUQQUSA-N	241.203	-1.299	30	1	BAEF	
OC/C=C/C#CC#CC#CC#C[C@@H](O)CO	238759630	ULMPLBPXLHXGIC-BUUCAEBMSA-N	214.220	-1.098	30	1	BAEF	
CC(C)(C#N)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356653145	CRTWQTRFSBJGLK-QKCLAQEOSA-N	231.248	-1.621	30	1	BAEF	
N[C@@H](C=O)CS[C@@H](O)C[C@@H](N)C(=O)O	12503707	VEZJWQNXDLWTMV-KVQBGUIXSA-N	222.266	-1.634	30	1	BAEF	in-vivo
O[C@H]1[C@H](O)CO[C@@H](OCC[C@@H]2CO2)[C@@H]1O	33821241	QVLDZEPOGBSMRP-SYHAXYEDSA-N	220.221	-1.769	30	1	BAEF	in-vitro
Nc1ncnc2c1ncn2C[C@H](O)[C@H](O)C=O	26657789	DEEYYQCWEHINCW-NTSWFWBYSA-N	237.219	-1.671	30	1	BAEF	
NC[C@H](NC(=O)[C@@H]1O[C@@H]1C(N)=O)C(=O)O	2356750911	NEROFFUGAIRXGM-YVZJFKFKSA-N	217.181	-3.233	30	1	BAEF	
C#CCN1C[C@H](N(C)CCO)CS1(=O)=O	96020568	JXIQUPFJPLPAIT-VIFPVBQESA-N	232.305	-1.442	30	3	BAEF	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	95921576	ZEPAXLPHESYSJU-QXFQYNETSA-N	240.208	-4.657	30	1	BAEF	
COC(=O)C(=O)NC/C(O)=N/S(C)(=O)=O	26641381	XACUKMLITUICBQ-UHFFFAOYSA-N	238.221	-1.808	30	1	BAEF	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100036025	YPZMPEPLWKRVLD-AZEWMMITSA-N	210.182	-4.018	30	1	BAEF	
O=C[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@H]1O	2356342895	FCMSQGXJQIDTCO-JPCMASIJSA-N	242.187	-2.233	30	1	BAEF	
N#Cc1cn(C[C@@H](O)CO)c2nc(N)[nH]c(=O)c12	5973831	KOBFLDRYMGCXCT-ZCFIWIBFSA-N	249.230	-1.468	30	1	BAEF	
COC1=C(O)C[C@](O)(CO)[C@@H](O)C1=O	100829656	OPIUUJWCOWMEJN-YUMQZZPRSA-N	204.178	-1.541	30	1	BAEF	endogenous,in-man
O=C(/C=N\O)NCCCCNC(=O)/C=N/O	7992489	CYDWOSRBPHFUSQ-JTAXDKCCSA-N	230.224	-1.081	30	1	BAEF	
C[S@+](N)(=O)CC[C@@H](N)P(=O)(O)O	102967411	ANYGMAGILNQIEA-GPWCVORUSA-O	217.207	-1.158	30	1	BAEF	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CNC(=S)O1	5954968	QLGLZMOFRFISTH-MOJAZDJTSA-N	221.234	-2.459	30	1	BAEF	
O=C(O)CNC(=O)C#CC#CC#C/C=C/CO	238771466	OCCREIFXNSZZKA-FNORWQNLSA-N	231.207	-1.254	30	1	BAEF	
NOS(=O)(=O)N[C@@H]1C=C[C@H](O)[C@@H](CO)O1	473130792	LPNRCTNMIYFOQG-JKUQZMGJSA-N	240.237	-2.655	30	1	BAEF	
C#CCN[C@H](CCCN=C(N)N)C(=O)O	5827996	DMLDMQLYKXWRIU-SSDOTTSWSA-N	212.253	-1.284	30	1	BAEF	
C[C@]1(P(=O)(O)O)C[C@H](O)N(O)C1=O	584905322	VVBLYPMICKYZTP-UCORVYFPSA-N	211.110	-1.137	30	1	BAEF	in-vitro
CN[C@@H]1[C@H]2C[N@@+]3(C(=O)C=O)CC[C@H](O2)[C@@H]13	2356593867	ZUTUDCUWFZDHEV-DDRAONLUSA-N	211.241	-1.330	30	1	BAEF	
CC(=O)COC1=C(O)O[C@@H]([C@H](O)CO)C1=O	101471111	VXKXIIGAQNDFQT-VDTYLAMSSA-N	232.188	-1.360	30	1	BAEF	
N[C@H](CN1C=CC(=O)[C@H](O)C1)C(=O)O	27523853	ONYCJIGOLSLMCS-IYSWYEEDSA-N	200.194	-1.842	30	1	BAEF	
CO/N=C(/[C@H](O)CO)[C@@H](O)[C@@H](O)/C=N/OC	535384794	YBQAARAORPYBHY-VGKVTWEGSA-N	236.224	-2.304	30	1	BAEF	in-vitro
O=C(O)C(=O)/C=C(\CO)COP(=O)(O)O	59211720	BMSSTXPSRCSJBF-DAFODLJHSA-N	240.104	-1.332	30	1	BAEF	in-vitro
CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1O	85931112	GQUQTPWKSHGELZ-FTLITQJKSA-N	216.189	-1.859	30	1	BAEF	
C[C@@H]1OCC2=C([C@@H]1O)[C@H](O)[C@H](O)CC2=O	238774838	KDNZSSLMCKKDIL-JXXIRVJCSA-N	214.217	-1.243	30	1	BAEF	
NC1=Nc2ncn(CC#CCO)c2[C@@H](N)N1	27433678	WPRBMPPUZCNCAX-ZETCQYMHSA-N	220.236	-1.615	30	1	BAEF	
OC[C@@]12O[C@@H]1[C@H](O)[C@H]1CCO[C@H](O)[C@@H]12	238736329	MKKQRWZIDMUAHO-YQWDKWCMSA-N	202.206	-1.538	30	1	BAEF	
CC[C@@](C)(C#N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238739727	PVJGJEVTFWHZHM-PMXSCFQLSA-N	245.275	-1.231	30	1	BAEF	
CC=CC(=O)OCC1=C[C@H](O)[C@H](O)[C@H](O)C1=O	2356430212	PSJQCAMBOYBQEU-BKDNQFJXSA-N	242.227	-1.303	30	1	BAEF	
NCCCO/N=C/c1cc(=O)[nH]c(=O)[nH]1	58468719	SFSUPOJXVWUHPD-BJMVGYQFSA-N	212.209	-1.238	30	1	BAEF	
C/C=C/C(=O)OCC1=C[C@H](O)[C@H](O)[C@H](O)C1=O	14811307	PSJQCAMBOYBQEU-QIXNGWDQSA-N	242.227	-1.303	30	1	BAEF	
CO[C@@H](C=O)[C@@H](O)[C@H](OC)[C@H](O)CO	34259606	UITMJPZVJJKFBV-ULAWRXDQSA-N	208.210	-2.071	30	1	BAEF	
N#CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	40646405	GUAMQCQSVFTRNN-TXXZRHAASA-N	203.194	-2.258	30	1	BAEF	
C[C@@H]1O[C@H](NS(=O)(=O)ON)C=C[C@H]1O	473083294	BLMASEQRUOGVSB-JKUQZMGJSA-N	224.238	-1.627	30	1	BAEF	
N#CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	26829092	GUAMQCQSVFTRNN-TVNFTVLESA-N	203.194	-2.258	30	1	BAEF	
C/C=C/C(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)C1=O	143181667	PSJQCAMBOYBQEU-RVMAEBLNSA-N	242.227	-1.303	30	1	BAEF	
CO/N=C(/[C@H](O)CO)[C@H](O)[C@@H](O)/C=N/OC	535384792	YBQAARAORPYBHY-OROBWVRBSA-N	236.224	-2.304	30	1	BAEF	in-vitro
CS(=O)(=O)/N=C(\O)CNC(=O)C(=O)O	13725510	KDUKGYYYMCPDRY-UHFFFAOYSA-N	224.194	-1.897	30	1	BAEF	
C=CCOC[C@H](O)CN1CC(=O)N[C@H]1NCC	27646755	SWBCCQHSNJCVAI-MWLCHTKSSA-N	243.307	-1.125	30	1	BAEF	
O=C1C=C(CO)O[C@@H](CN2CCOCC2)C1=O	957739207	JCQSLTHHSOVOOH-JTQLQIEISA-N	241.243	-1.268	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@@H](O)[C@H](O)C(=O)O	2356547067	XTXBTGQHWHSMGL-BWBBJGPYSA-N	222.193	-1.978	30	1	BAEF	
O=C(O)[C@H]1C=CCn2c(=O)n(CS)c(=O)n21	26952832	MYJYWAFMHQMLBI-RXMQYKEDSA-N	243.244	-1.106	30	1	BAEF	
C[C@@H](O)[C@@H](NC(=O)[C@H](N)CS)C(=O)O	56634882	WYVKPHCYMTWUCW-UOWFLXDJSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
NC(=O)C[C@@H](N)C(=O)NC(CS)=C(O)O	100386020	GRNDSWVBJQHSBF-GSVOUGTGSA-N	235.265	-1.480	30	1	BAEF	endogenous,in-vitro
C[S@+](N)(=O)CC[C@H](N)P(=O)(O)O	102967414	ANYGMAGILNQIEA-BAVBESHTSA-O	217.207	-1.158	30	1	BAEF	
C=C1[C@@H](CO)O[C@H](n2ccc(N)nc2=O)[C@H]1O	26579788	MDZZQBJXVOBNJN-YEPSODPASA-N	239.231	-1.368	30	1	BAEF	
COC1=C(N)[C@H](O)[C@](C)(O)[C@@H](O)C1=O	2356646436	BYJOXMZXXVYXJJ-FXQIFTODSA-N	203.194	-2.141	30	1	BAEF	
OC[C@H]1O[C@H](OC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O	33821287	NXJZWOCFSMYDAS-NZJLWHDDSA-N	236.220	-2.798	30	1	BAEF	in-vitro
NC(=O)CC[C@@H](N)C(=O)NC(CS)=C(O)O	100386409	UPRCCEPVIKEXTJ-SCSAIBSYSA-N	249.292	-1.090	30	1	BAEF	endogenous,in-vitro
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CS)C(=O)O	40439573	WYVKPHCYMTWUCW-WISUUJSJSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	71754211	HDGWKOXLGFQAEX-CHOYYTJASA-N	225.286	-2.946	30	1	BAEF	
OC([C@H](O)[C@H](O)[C@@H]1CO1)[C@H](O)[C@H](O)[C@@H]1CO1	238740460	LUCBFMMOZUJPIX-JKVYXWIHSA-N	236.220	-3.412	30	1	BAEF	
CC1(C)CC(=O)C2=C(O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O	2356427229	SPCTWPHFTWRLDN-BZNPZCIMSA-N	244.243	-1.534	30	1	BAEF	
OCC1=CO[C@H](O)[C@@H]2C1=C[C@H](O)[C@]21CO1	257502140	OHFUJVGMWXATSG-AATLWQCWSA-N	212.201	-1.103	30	1	BAEF	endogenous,in-man
CO[C@H](C=O)[C@H](O)[C@H](OC)[C@@H](O)CO	2356532221	UITMJPZVJJKFBV-FKSUSPILSA-N	208.210	-2.071	30	1	BAEF	
O=C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O	3869427	PPQRONHOSHZGFQ-UOWFLXDJSA-N	230.109	-2.623	30	1	BAEF	in-vitro
CO[C@H](C=O)[C@H](OC)[C@H](O)[C@@H](O)C(=O)O	2356547068	XTXBTGQHWHSMGL-GBNDHIKLSA-N	222.193	-1.978	30	1	BAEF	
CC=CC(=O)OCC1=C[C@H](O)[C@@H](O)[C@H](O)C1=O	2356430214	PSJQCAMBOYBQEU-WHGOUJPWSA-N	242.227	-1.303	30	1	BAEF	
O=P(O)(O)OC[C@H](O)[C@@H](O)[C@H](O)/C=N/O	27844866	YJPTUYAIFQHRSA-UDRMVPDUSA-N	245.124	-2.362	30	1	BAEF	
NCCCC[C@H](N)C(=O)N[C@H](C=O)CC(=O)O	28461872	FCKTZCOVVQVDND-YUMQZZPRSA-N	245.279	-1.399	30	1	BAEF	
C/C=N/O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253638649	NEGGDCWUVQDYLQ-HBXRLCBZSA-N	221.209	-2.191	30	1	BAEF	
C[C@H]1CO[C@@H]2N/C(=N\[N+](=O)[O-])N[C@@H]2O1	5723429	BQFJBUKSYLYOMP-VAYJURFESA-N	202.170	-1.186	30	1	BAEF	
CN(C)/C=N/c1no[n+]([O-])c1C(=N)NO	82053098	OHBXYCKKESJKFG-FPYGCLRLSA-N	214.185	-1.166	30	1	BAEF	
CN[C@@H]1[C@H]2C[N@@+]3(C(=O)C=O)CC[C@@H](O2)[C@@H]13	2356593870	ZUTUDCUWFZDHEV-WNPXGIJYSA-N	211.241	-1.330	30	1	BAEF	
OCCC[S@@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473083661	PBIHOKIPJCNFMI-MSLVZZLFSA-N	223.314	-1.669	30	1	BAEF	
C[C@@H]1N[C@@](C#N)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	27080178	FLLQOHSETIWKRT-BJNUKLAGSA-N	202.210	-2.685	30	1	BAEF	
O=S(=O)(O)ONOS(=O)(=O)O	253995194	IIFMBMHWVMZNOT-UHFFFAOYSA-N	209.157	-1.955	30	1	BAEF	
CCN=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	2356606106	CTNBESGEKMCKRZ-FKSUSPILSA-N	207.226	-2.487	30	1	BAEF	
N#CC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253697078	AFSZCRGSNMKZGJ-UOLFYFMNSA-N	219.193	-2.938	30	1	BAEF	
O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H]2O[C@H]21	6524900	LQYKGSDSBXRVAH-XVFCMESISA-N	241.203	-1.299	30	1	BAEF	
OCC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	198024259	RWXGRZVACYYGKU-PGRORTQDSA-N	239.313	-2.556	30	1	BAEF	
Nc1ccn([C@H](C=O)C[C@@H](C=O)CO)c(=O)n1	17120568	YTJMNKKBNCPWSS-YUMQZZPRSA-N	239.231	-1.237	30	3	BAEF	
NCCCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38327913	ZLLQXILWWIGNJJ-LURQLKTLSA-N	247.295	-2.829	30	1	BAEF	
N[C@@H](CCCCNC(=O)[C@@H](N)CS)C(=O)O	50027937	ZPLTXTROMWYDIX-BQBZGAKWSA-N	249.336	-1.058	30	1	BAEF	endogenous,in-vitro
Nc1ccn([C@@H](OCCO)C(=O)NO)c(=O)n1	29553448	WHIOTPOSSNZYRX-ZETCQYMHSA-N	244.207	-2.162	30	1	BAEF	
CC#CC#CC#CC#C[C@@H](O)[C@@H](O)[C@@H](O)CO	14771814	CBKQFMQQQCEGGI-FRRDWIJNSA-N	232.235	-1.905	30	1	BAEF	endogenous,in-man
CC(C)=C[C@H](O)C1=CC(=O)[C@H](O)[C@H](O)[C@H]1O	2356826046	HVMLCJSFYBLLQW-DMLMCSCLSA-N	228.244	-1.095	30	1	BAEF	
NOC(=O)CC(O)(CC(=O)ON)C(=O)O	12358616	JCPKBZZNAKSDAB-UHFFFAOYSA-N	222.153	-2.584	30	1	BAEF	
N#CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	1530268	QUAADUAOVLZBJM-RITPCOANSA-N	243.219	-1.338	30	1	BAEF	in-vitro,metabolite
C=NC1=N[C@@H]2[C@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1	53683979	YJMIXNAZGREWGZ-REQIZBSHSA-N	200.194	-1.846	30	1	BAEF	in-vivo
C[C@@H]1O[C@@H](NS(=O)(=O)ON)C=C[C@H]1O	473083298	BLMASEQRUOGVSB-KVQBGUIXSA-N	224.238	-1.627	30	1	BAEF	
C[N+](C)(C)CC(=O)c1c[nH]c(=O)[nH]c1=O	169344005	LDHVHIWNKSYIDB-UHFFFAOYSA-O	212.229	-1.048	30	1	BAEF	
CO[N+]([O-])=CC(=O)NCCCC(N)=O	100303696	YLQMBRMHBUNQCQ-UHFFFAOYSA-N	203.198	-1.489	30	1	BAEF	in-vitro
N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O	40439585	FKBFDTRILNZGAI-IMJSIDKUSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-man
N[C@H]1C(=O)C=CN([C@H]2CC[C@@H](CO)O2)C1=O	40455374	YXRRTMXELBJWHI-ZQARSLAVSA-N	226.232	-1.264	30	1	BAEF	
C=CC[C@]1(O)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O	5601090	KBBIRRJMHPBLJL-FAYXRDSDSA-N	216.189	-1.701	30	1	BAEF	
C=C1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@H]1CO	26579786	MDZZQBJXVOBNJN-CNUIFLNQSA-N	239.231	-1.368	30	1	BAEF	
C[C@@H](O)[C@@H](O)[C@@H]1CNC2=NC(N)=CC(=O)C2=N1	100192529	VOLPPYIYCGCKBU-IKMPGZOFSA-N	238.247	-2.078	30	1	BAEF	in-vitro
C/C=C/C(=O)OCC1=C[C@@H](O)[C@@H](O)[C@@H](O)C1=O	100305418	PSJQCAMBOYBQEU-KHSNLZPESA-N	242.227	-1.303	30	1	BAEF	in-vitro
CON=C[C@H](O)[C@H](O)C(=NOC)[C@@H](O)CO	2356344031	YBQAARAORPYBHY-HAFWLYHUSA-N	236.224	-2.304	30	1	BAEF	
OC[C@@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	66080288	HDGWKOXLGFQAEX-SJMOWGPYSA-N	225.286	-2.946	30	1	BAEF	
N[C@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)O	50027292	FKBFDTRILNZGAI-QWWZWVQMSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-man
CO[C@H](C=O)[C@H](OC)[C@@H](OC)[C@@H](O)CO	2356630959	LOODZAPIPITKBN-KZVJFYERSA-N	222.237	-1.417	30	1	BAEF	
COC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)OC	138775536	OJBVKTGJVJESJJ-ULAWRXDQSA-N	208.210	-2.071	30	1	BAEF	
CO[C@H]1O[C@@H](CO)[C@H](S)[C@@H](O)[C@@H]1O	53683890	PFROTWRHYMLGHR-RRNSMKEASA-N	210.251	-1.630	30	1	BAEF	in-vivo
N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	34586902	HQUFDEULYSDZNH-JXOAFFINSA-N	240.219	-2.052	30	3	BAEF	
N#CC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40670831	AFSZCRGSNMKZGJ-WCMLQCRESA-N	219.193	-2.938	30	1	BAEF	
O=C(O)CNC(=O)C#CC#CC#CC=CCO	2356674613	OCCREIFXNSZZKA-UHFFFAOYSA-N	231.207	-1.254	30	1	BAEF	
C=C1[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@@H]1O	26005450	PULHLIOPJXPGJN-VDAHYXPESA-N	239.231	-1.368	30	1	BAEF	
NC(N)=NCCC[C@H](N)C(=O)NC=C(O)O	100385920	SCSZFXKNLTZCTN-YFKPBYRVSA-N	231.256	-1.602	30	1	BAEF	endogenous,in-vitro
C=NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28524550	ZRZIIBTUDYQZRZ-VEIUFWFVSA-N	207.182	-2.582	30	1	BAEF	
O=C1C=C(CO)O[C@H](CN2CCOCC2)C1=O	957739210	JCQSLTHHSOVOOH-SNVBAGLBSA-N	241.243	-1.268	30	1	BAEF	
COC[C@H](O)C#C[C@]12O[C@@H]1[C@H](O)C=C[C@H]2O	2356663311	AKZOGHIOUABLTI-ISUQUUIWSA-N	226.228	-1.574	30	1	BAEF	
NC(=O)CC[C@H](N)C(=O)NC(CS)=C(O)O	100386413	UPRCCEPVIKEXTJ-BYPYZUCNSA-N	249.292	-1.090	30	1	BAEF	endogenous,in-vitro
CO[C@H](C=O)[C@H](OC)[C@@H](O)[C@H](O)CO	2356695333	CPALRJNELRTQTO-NGJRWZKOSA-N	208.210	-2.071	30	1	BAEF	
CC(C)(O)C=CC1=C[C@H](O)[C@@H](O)[C@H](O)C1=O	2356813367	CGCYZWMUHVBHAJ-FXBDTBDDSA-N	228.244	-1.095	30	1	BAEF	
N#CC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	26834709	AFSZCRGSNMKZGJ-BJNUKLAGSA-N	219.193	-2.938	30	1	BAEF	
O=C1C=CN([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)C1	195505206	WIRVQQCUKDPURA-PRQTWWFRSA-N	243.215	-2.260	30	1	BAEF	
C[C@@H]1N[C@@](C#N)(CO)[C@@H](O)[C@@H](O)[C@H]1O	36351341	FLLQOHSETIWKRT-WXUMCUSRSA-N	202.210	-2.685	30	1	BAEF	
O=C(/C=N/O)NCCCCNC(=O)/C=N/O	101861116	CYDWOSRBPHFUSQ-YDWXAUTNSA-N	230.224	-1.081	30	1	BAEF	
CC#CCn1nnc2c(C(N)=O)ncn2c1=O	139926060	XWKZPQFKPRFXMG-UHFFFAOYSA-N	232.203	-1.592	30	1	BAEF	
C/C=N/O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40540525	NEGGDCWUVQDYLQ-ZOJJEAMTSA-N	221.209	-2.191	30	1	BAEF	
C/C(=N/[C@@H](CC(=O)O)C(N)=O)C(N)=O	103551486	YZKQNDLOQTXCHV-HVYLYARSSA-N	201.182	-1.739	30	1	BAEF	in-vitro
N#CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	40646402	GUAMQCQSVFTRNN-ZXVYDBTHSA-N	203.194	-2.258	30	1	BAEF	
C=C(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28642717	XJEVPMIXWZHRML-KAMPLNKDSA-N	248.275	-1.231	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@H](OC)[C@@H](O)CO	2356630958	LOODZAPIPITKBN-KDXUFGMBSA-N	222.237	-1.417	30	1	BAEF	
C#Cc1c(C)c(=O)[nH]c(=O)n1COCCO	6520572	PLMDRSHIPAEVJO-UHFFFAOYSA-N	224.216	-1.207	30	1	BAEF	
NC[C@]1(O)N=C(O)C(O)=[N+]1CC(=O)O	12501102	IMYOMVNQPPPJHU-LURJTMIESA-O	204.162	-2.385	30	1	BAEF	in-vivo
N#CC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	253749454	GUAMQCQSVFTRNN-FMGWEMOISA-N	203.194	-2.258	30	1	BAEF	
C[C@@H](O)[C@H](N)C(=O)N[C@H](CS)C(=O)O	50027174	CUTPSEKWUPZFLV-WDCZJNDASA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
O=S(=O)(O)C[C@@H](O)[C@H](O)CS	6184887	BJXWUWDPCVAQDI-QWWZWVQMSA-N	202.253	-1.474	30	1	BAEF	in-vitro
Nc1ccn([C@@H]2OC/C(=N\O)C[C@H]2O)c(=O)n1	238732052	QPALUKSOKICOMY-QZDGRMRSSA-N	240.219	-1.065	30	1	BAEF	
CC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1O	1772655772	FUXKHYGUHNXEEV-XVYDVKMFSA-N	216.189	-1.859	30	1	BAEF	
COC[C@H](O)[C@H](OC)[C@H](OC)[C@@H](O)C=O	2356516172	OHWRFXMAKSGOGG-MAUMQABQSA-N	222.237	-1.417	30	1	BAEF	
N[C@H](CS)C(=O)NC(=O)CC[C@@H](N)C(=O)O	95617710	XPAFFAFOIOJDEH-RFZPGFLSSA-N	249.292	-1.922	30	1	BAEF	endogenous,in-man
NC(N)=NCCC[C@@H](N)C(=O)NC=C(O)O	100385917	SCSZFXKNLTZCTN-RXMQYKEDSA-N	231.256	-1.602	30	1	BAEF	endogenous,in-vitro
N[C@@H](CCC(=O)NC(=O)[C@@H](N)CS)C(=O)O	95617709	XPAFFAFOIOJDEH-WHFBIAKZSA-N	249.292	-1.922	30	1	BAEF	endogenous,in-man
COC[C@@H](O)[C@@H](O)[C@H](OC)[C@H](C=O)OC	138256905	PWBXSZOZBWBLEW-BZNPZCIMSA-N	222.237	-1.417	30	1	BAEF	
N[C@@H](CN1C=CC(=O)[C@H](O)C1)C(=O)O	27523852	ONYCJIGOLSLMCS-CAHLUQPWSA-N	200.194	-1.842	30	1	BAEF	
N[C@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	95617705	JQNFSWJEERESHM-PBXRRBTRSA-N	234.277	-1.710	30	1	BAEF	endogenous,in-man
CN/N=C/C1C(=O)N(C)C(=O)N(C)C1=O	103235904	XJPPAZKXTYXQHP-ONNFQVAWSA-N	212.209	-1.142	30	1	BAEF	
O=P(O)(O)OC[C@H](O)[C@@H](O)[C@@H](O)/C=N/O	27844874	YJPTUYAIFQHRSA-HZLZJJODSA-N	245.124	-2.362	30	1	BAEF	
N#CC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253749460	GUAMQCQSVFTRNN-GWVFRZDISA-N	203.194	-2.258	30	1	BAEF	
NOS(=O)(=O)N[C@H]1C=C[C@@H](O)CO1	473086977	JGUXCVYNAUAHEG-RFZPGFLSSA-N	210.211	-2.016	30	1	BAEF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1C=O	87527828	PGEQHCHOUZXRSA-LKHWLPBLSA-N	247.203	-2.387	30	1	BAEF	in-vitro
COC[C@H](O)[C@H](OC)[C@@H](O)[C@@H](C=O)OC	2356574728	LMHKDVPFDHNVFB-KZVJFYERSA-N	222.237	-1.417	30	1	BAEF	
O=C1N[C@@]2(O)C[C@H]([C@@H]1[N+](=O)[O-])[C@@H]1CO[C@@H]2O1	104101515	WXPGMTQUBGOTCO-GCBBWLRXSA-N	230.176	-1.789	30	1	BAEF	
C=NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	169351828	ZRZIIBTUDYQZRZ-JAIWFUSLSA-N	207.182	-2.582	30	1	BAEF	
COC[C@H](O)[C@H](OC)[C@@H](OC)[C@H](O)C=O	2356516173	OHWRFXMAKSGOGG-XGEHTFHBSA-N	222.237	-1.417	30	1	BAEF	
C[C@@H]1O[C@@H]1C=CC(=O)[C@@]1(O)C(=O)OC[C@H]1CO	2356730859	NDWZCKPIOWDQOR-PRKAOEEVSA-N	242.227	-1.205	30	1	BAEF	
C[C@@H]1O[C@H](n2ncc(=O)[nH]c2=O)C=CC1=O	1625431	MVJZWNKCNLNGCU-XNCJUZBTSA-N	223.188	-1.026	30	1	BAEF	
NC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	2356697567	VITVUDZBVHPRHH-DPYQTVNSSA-N	222.197	-3.703	30	1	BAEF	
C=C1[C@H](O)[C@@H](n2ccc(N)nc2=O)O[C@H]1CO	26579787	MDZZQBJXVOBNJN-XVYDVKMFSA-N	239.231	-1.368	30	1	BAEF	
COCC[S@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473085570	YATYYAWORDBDIP-UZVNTWEBSA-N	223.314	-1.405	30	1	BAEF	
O=C[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O	2356342896	FCMSQGXJQIDTCO-PSQAKQOGSA-N	242.187	-2.233	30	1	BAEF	
O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)/C=N/O	169343821	YJPTUYAIFQHRSA-DFRGRMIZSA-N	245.124	-2.362	30	1	BAEF	
N/N=C(/NCC(=O)O)NNc1ccccn1	28244484	XYCIRXCQBOVQLY-UHFFFAOYSA-N	224.224	-1.098	30	1	BAEF	
C/C=N/O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	28523246	NEGGDCWUVQDYLQ-FFYIXGNSSA-N	221.209	-2.191	30	1	BAEF	
CO[C@H](C=O)[C@H](OC)[C@@H](O)[C@@H](O)C(=O)O	2356547069	XTXBTGQHWHSMGL-UCROKIRRSA-N	222.193	-1.978	30	1	BAEF	
O=C1C=CC(S(=O)(=O)O)=CC1(O)O	58638952	JGCZOYLBGVHOFP-UHFFFAOYSA-N	206.175	-1.422	30	1	BAEF	in-vitro
COC1=C(O)C[C@@](O)(CO)[C@H](O)C1=O	100829658	OPIUUJWCOWMEJN-HTQZYQBOSA-N	204.178	-1.541	30	1	BAEF	endogenous,in-man
O=C(O)[C@@H]1C=CCn2c(=O)n(CS)c(=O)n21	3814160	MYJYWAFMHQMLBI-YFKPBYRVSA-N	243.244	-1.106	30	1	BAEF	
CO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O	73158584	VIYYZYCLMFHOMO-JEZHCXPESA-N	230.216	-1.205	30	1	BAEF	
CO/N=C(C(=O)NC1=NO[C@@H](C)C1)\C(N)=N\O	103194717	ZUBUCIYBXMXJHA-LIVZQFSNSA-N	243.223	-1.026	30	1	BAEF	
C=C(C)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356387527	XJEVPMIXWZHRML-XXFSISAASA-N	248.275	-1.231	30	1	BAEF	
C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]1O[C@H]1[C@H](O)CO	33820526	WWAQOPQUSWZTHG-SHEFQFEDSA-N	228.244	-1.023	30	1	BAEF	in-vitro
C[C@@H]1OCC2=C([C@H](O)[C@@H](O)CC2=O)[C@H]1O	2356413787	KDNZSSLMCKKDIL-REZAYRFHSA-N	214.217	-1.243	30	1	BAEF	
COC1=C(N)[C@H](O)[C@](C)(O)[C@H](O)C1=O	2356646437	BYJOXMZXXVYXJJ-RNJXMRFFSA-N	203.194	-2.141	30	1	BAEF	
OC[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	199450362	HDGWKOXLGFQAEX-DJSWJDACSA-N	225.286	-2.946	30	1	BAEF	
N[C@@H](CC(=O)N[C@H](CS)C(=O)O)C(=O)O	50026840	JTEFQKZURQBRIV-IUYQGCFVSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-vitro
NC[C@H](NC(=O)[C@H]1O[C@@H]1C(N)=O)C(=O)O	2356750907	NEROFFUGAIRXGM-HZLVTQRSSA-N	217.181	-3.233	30	1	BAEF	
COCC[S@@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473085571	YATYYAWORDBDIP-MSLVZZLFSA-N	223.314	-1.405	30	1	BAEF	
Nc1nc(NCC(=O)NO)c2ncnc-2[nH]1	653811087	FTUAOGSUFFEYEZ-UHFFFAOYSA-N	223.196	-1.196	30	1	BAEF	
COc1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@@H]32)c(=O)n1	100789463	IOJUZDPNBIAHGR-BUJSFMDZSA-N	240.215	-1.091	30	1	BAEF	
C[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)N1CC=O	253637280	TVTBPJSCVHDHKU-ZEBDFXRSSA-N	219.237	-2.667	30	1	BAEF	
OCC=CC#CC#CC#CC#C[C@@H](O)CO	2356424386	ULMPLBPXLHXGIC-CYBMUJFWSA-N	214.220	-1.098	30	1	BAEF	
C[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](CO)N1CC=O	36351336	TVTBPJSCVHDHKU-NXRLNHOXSA-N	219.237	-2.667	30	1	BAEF	
N=C(N)NCc1ccc(B2OC[C@@H](CO)O2)cc1	169748505	IIZOWFNBOXPJES-SNVBAGLBSA-N	249.079	-1.227	30	1	BAEF	in-vivo
C[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)N1CC=O	27079708	TVTBPJSCVHDHKU-JTPBWFLFSA-N	219.237	-2.667	30	1	BAEF	
C[C@@H](O)[C@@H](NC(=O)[C@@H](N)CS)C(=O)O	69485793	WYVKPHCYMTWUCW-MROZADKFSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
CO/N=C(/C[C@@H](N)C(=O)O)CP(=O)(O)O	26577995	ZIUGFBPZKPIFII-RZTYMHDWSA-N	240.152	-1.032	30	1	BAEF	
C[C@@H](O)[C@H](O)[C@@H]1CNC2=NC(N)=CC(=O)C2=N1	100192524	VOLPPYIYCGCKBU-YZNMAWMESA-N	238.247	-2.078	30	1	BAEF	in-vitro
COC1=C(NCC(=O)O)C[C@](O)(CO)CC1=O	136278905	XZQILKYKJYHEHD-SNVBAGLBSA-N	245.231	-1.395	30	1	BAEF	
C[C@H](CC(=O)O)[C@@](O)(C(=O)O)C(=O)NO	11688362	UKMWRYYABLDUMZ-NFNCENRGSA-N	221.165	-1.582	30	1	BAEF	biogenic
OCC=CC#CC#CC#CC#C[C@H](O)CO	2356424387	ULMPLBPXLHXGIC-ZDUSSCGKSA-N	214.220	-1.098	30	1	BAEF	
C[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)N1CC=O	27079715	TVTBPJSCVHDHKU-XGQMLPDNSA-N	219.237	-2.667	30	1	BAEF	
C[C@]12O[C@@H]1[C@H](O)[C@]1(O)C=CO[C@@H](O)[C@@H]12	2356430870	UMGBQKUHUPVQPN-IQBJDPKBSA-N	200.190	-1.272	30	1	BAEF	
OC[C@H]1OC[C@H](B2OCCCO2)[C@@H](O)[C@@H]1O	1857656491	VEGPIYWIBNVBFA-JQCXWYLXSA-N	232.041	-1.605	30	1	BAEF	
C[C@@H](O)[C@@H](N)C(=O)N[C@H](CS)C(=O)O	69486004	CUTPSEKWUPZFLV-UOWFLXDJSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
CO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O	73223409	VIYYZYCLMFHOMO-HGNGGELXSA-N	230.216	-1.205	30	1	BAEF	
C/C=N/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	253638648	NEGGDCWUVQDYLQ-BKMHWRROSA-N	221.209	-2.191	30	1	BAEF	
N[C@H](CCC(=O)NC(=O)[C@@H](N)CS)C(=O)O	95617711	XPAFFAFOIOJDEH-UHNVWZDZSA-N	249.292	-1.922	30	1	BAEF	endogenous,in-man
N[C@@H](CCC(=O)NC(=O)[C@H](N)CS)C(=O)O	95617708	XPAFFAFOIOJDEH-CRCLSJGQSA-N	249.292	-1.922	30	1	BAEF	endogenous,in-man
N#CC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	40646404	GUAMQCQSVFTRNN-UOLFYFMNSA-N	203.194	-2.258	30	1	BAEF	
NC1=N/C(=C2\C=C([N+](=O)[O-])C=CC2=O)NC(N)=N1	104262397	UJGIRBKFOOSVTH-UHFFFAOYSA-N	248.202	-1.270	30	3	BAEF	
N[C@@H](CN1C=CC(=O)[C@@H](O)C1)C(=O)O	40719136	ONYCJIGOLSLMCS-FSPLSTOPSA-N	200.194	-1.842	30	1	BAEF	
CC=CC(=O)OCC1=C[C@H](O)[C@@H](O)[C@@H](O)C1=O	2356430215	PSJQCAMBOYBQEU-XROYCOCOSA-N	242.227	-1.303	30	1	BAEF	
NC(=O)CCC(NC(=O)[C@H](N)CS)=C(O)O	100386268	LBEUKRMOLBEDIE-SCSAIBSYSA-N	249.292	-1.090	30	1	BAEF	endogenous,in-vitro
C[C@H](O)[C@@H](N)C(=O)N[C@@H](CS)C(=O)O	50027640	CUTPSEKWUPZFLV-VAYJURFESA-N	222.266	-1.806	30	1	BAEF	endogenous,in-man
CC#CC#CC#CC#C[C@@H](O)[C@H](O)[C@@H](O)CO	14771821	CBKQFMQQQCEGGI-AGIUHOORSA-N	232.235	-1.905	30	1	BAEF	endogenous,in-man
C#CCN1C[C@@H](N(C)CCO)CS1(=O)=O	96020567	JXIQUPFJPLPAIT-SECBINFHSA-N	232.305	-1.442	30	3	BAEF	
C[C@H](O)[C@H](NC(=O)[C@@H](N)CS)C(=O)O	40439571	WYVKPHCYMTWUCW-YUPRTTJUSA-N	222.266	-1.806	30	1	BAEF	endogenous,in-vitro
CO/[N+]([O-])=C/C(=O)NCCCC(N)=O	5996673	YLQMBRMHBUNQCQ-BJMVGYQFSA-N	203.198	-1.489	30	1	BAEF	
CC(C)=C[C@H](O)C1=CC(=O)[C@H](O)[C@@H](O)[C@H]1O	2356826044	HVMLCJSFYBLLQW-ASXGKARISA-N	228.244	-1.095	30	1	BAEF	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CNC(=S)O1	17250681	QLGLZMOFRFISTH-BXKVDMCESA-N	221.234	-2.459	30	1	BAEF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)O	50026837	FKBFDTRILNZGAI-IUYQGCFVSA-N	236.249	-1.712	30	1	BAEF	endogenous,in-man
C=CCOC[C@@H](O)CN1CC(=O)N[C@H]1NCC	40511483	SWBCCQHSNJCVAI-GXSJLCMTSA-N	243.307	-1.125	30	1	BAEF	
C=C1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O	26380913	MDZZQBJXVOBNJN-BWVDBABLSA-N	239.231	-1.368	30	1	BAEF