smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1O[C@H]([C@@H](O)CO)/C(=N\O)[C@@H]1O	5372829	CFSJSCNRKOSTIL-VEOOEKDESA-N	191.139	-2.544	30	40	AAEB	
N#CCO/N=C(\C#N)C(N)=O	16778595	MHTXFCUEIDRCJG-RUDMXATFSA-N	152.113	-1.109	30	40	AAEB	
C[C@@H](S)C(=O)N[C@@H](CO)C(=O)O	65743187	NGCWQOJBMCFVRB-DMTCNVIQSA-N	193.224	-1.134	30	40	AAEB	in-vitro
C/N=C(\NN)NCCO	1723363	MEQYUQVUHANPDO-UHFFFAOYSA-N	132.167	-1.983	30	40	AAEB	
N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	1587580	FZHXIRIBWMQPQF-OMMKOOBNSA-N	179.172	-3.412	30	40	AAEB	
O=C[C@H](O)[C@@H](O)CO	1760171	YTBSYETUWUMLBZ-IMJSIDKUSA-N	120.104	-2.101	30	40	AAEB	biogenic,in-vitro
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	100068109	GZCGUPFRVQAUEE-ZXXMMSQZSA-N	180.156	-3.379	30	40	AAEB	in-vitro
O=C1NC(=N[N+](=O)[O-])NC1=O	227149605	XULKXCOMDSXSIH-UHFFFAOYSA-N	158.073	-2.220	30	40	AAEB	
C#CC[C@@H](N)C(N)=O	78724393	HTEIULCKLVWXAB-SCSAIBSYSA-N	112.132	-1.178	30	40	AAEB	in-vitro
O=C1C=C[C@@H](O)[C@]2(CO)O[C@H]12	6613361	GAGWCYWDAZARDD-QYNIQEEDSA-N	156.137	-1.384	30	40	AAEB	
CN1CC(=O)N(CO)/C1=N\CO	18036518	IQQIWPXRZBGOKQ-SREVYHEPSA-N	173.172	-1.984	30	40	AAEB	
N#Cc1nnn(-c2nonc2N)c1N	1071228	XDYAVDVYBWDIJD-UHFFFAOYSA-N	192.142	-1.314	30	40	AAEB	
N#CCN1CCNC(=O)C1	19504101	WPVIOWUUAXJYOS-UHFFFAOYSA-N	139.158	-1.058	30	40	AAEB	in-vitro
N#CC1=NC(=O)C(=O)N=C1C#N	103557664	KWELVQXSVQOGPF-UHFFFAOYSA-N	160.092	-1.018	30	40	AAEB	
N#C[C@@H]1NCN[C@H]1N	19319590	IWCVLCZABRAIBZ-IUYQGCFVSA-N	112.136	-1.686	30	40	AAEB	
C[C@H](O)[C@@H](O)[C@H](O)C=O	34194163	WDRISBUVHBMJEF-VPENINKCSA-N	134.131	-1.712	30	40	AAEB	
N#CN/C(N)=N/CC/N=C(\N)NC#N	206823303	CTOFAZMSTGKJSJ-UHFFFAOYSA-N	194.202	-2.243	30	40	AAEB	
NC(=O)NC(=O)/C([N+](=O)[O-])=[N+](\[O-])O	96675096	VLZUKENRQYEUKU-UHFFFAOYSA-N	192.087	-2.244	30	40	AAEB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=NO	308120088	FQDOAQMGAIINEJ-KVTDHHQDSA-N	195.171	-3.118	30	40	AAEB	
NC(=S)N/N=C/C(=O)O	5010420	LBPGMKDNBOKEEF-ORCRQEGFSA-N	147.159	-1.110	30	40	AAEB	
NC(N)=NC[C@@H]1CCNC1	256052245	MNSRQZFDTYNGAK-RXMQYKEDSA-N	142.206	-1.131	30	40	AAEB	
N#CCCN[C@@H](CO)C(=O)O	1703606	UTFROKFOELZWKE-YFKPBYRVSA-N	158.157	-1.065	30	40	AAEB	
O=C[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@H]1O	11616542	UYUXSRADSPPKRZ-QTBDOELSSA-N	176.124	-2.807	30	40	AAEB	biogenic,in-vitro
COCCNC(=O)C/C(N)=N/O	21964662	IAXQKTIVRKYTIV-UHFFFAOYSA-N	175.188	-1.115	30	40	AAEB	
N#Cc1n[nH]c2ncnn2c1=O	100025378	XPKQGRFFRKERGI-UHFFFAOYSA-N	162.112	-1.316	30	40	AAEB	
O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)CO	5372839	AGVYHANDLPZRFS-UZBSEBFBSA-N	181.144	-3.433	30	40	AAEB	
N=C(N)/N=C(/N)[S@@](=O)O	5282287	FKFDUZAWEQZIJD-UHFFFAOYSA-N	150.163	-1.584	30	40	AAEB	
CN1C(=O)C(=NO)C(=O)N(C)C1=O	5437919	BVSCIXRAKUKIET-UHFFFAOYSA-N	185.139	-1.133	30	40	AAEB	
C/N=C(/N)NC(=N)N	1746016	JLPWQEHTPOFCPG-UHFFFAOYSA-N	115.140	-1.586	30	40	AAEB	in-vitro
NC(N)=NC(O)=C([N+](=O)[O-])[N+](=O)[O-]	19327428	OPZMCAWDWYOWOD-UHFFFAOYSA-N	191.103	-1.502	30	40	AAEB	
N=C(NCCO)/C(N)=N/CCO	1716318	HSXCRXPHWMVTCO-UHFFFAOYSA-N	174.204	-2.105	30	40	AAEB	
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/O	4691987	FQDOAQMGAIINEJ-XZNAQROKSA-N	195.171	-3.118	30	40	AAEB	
NCCCC[C@H](N)C(=O)NO	5113179	NZWPVDFOIUKVSJ-YFKPBYRVSA-N	161.205	-1.052	30	40	AAEB	
CO[C@H](C=O)O[C@H](C=O)CO	6145488	UWFDDFMHUZHVOC-RITPCOANSA-N	162.141	-1.266	30	40	AAEB	
N#Cc1c(N)nn2c(=O)cn[nH]c12	103536392	PCUNBKHLLWDIKB-UHFFFAOYSA-N	176.139	-1.129	30	40	AAEB	
NC(=S)N/N=C/[C@@H](O)CO	6292538	NQJYICBEMAIWEA-CLJVALOKSA-N	163.202	-1.841	30	40	AAEB	
CN[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	245228241	LDDMACCNBZAMSG-JWXFUTCRSA-N	193.199	-3.152	30	40	AAEB	
N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	8602490	FZHXIRIBWMQPQF-ZXXMMSQZSA-N	179.172	-3.412	30	40	AAEB	biogenic,in-vitro
C=CCNC(=O)C(=O)NCCO	1603665	FHYPXEIQEDPRIA-UHFFFAOYSA-N	172.184	-1.603	30	40	AAEB	
C#CCOC[C@H](O)CS(=O)(=O)O	5380572	GBRKAYFOSKXRPK-LURJTMIESA-N	194.208	-1.115	30	40	AAEB	
O=C1C(CO)=C[C@H](O)[C@H]2O[C@@H]12	5566486	VTLJDPHPVHSVGR-JHYUDYDFSA-N	156.137	-1.384	30	40	AAEB	
CC(=N/NC(=N)N)/C(C)=N\NC(=N)N	100612631	QCPPROTWPVZXKL-LPPGRIHKSA-N	198.234	-1.296	30	40	AAEB	
C#CCOC(=O)[C@@H](N)CC(N)=O	31870778	NTGQMWKVMKQQIU-YFKPBYRVSA-N	170.168	-1.635	30	40	AAEB	in-vitro
N#CC[S@@](=O)C[C@H](N)C(=O)O	4428792	HOMQGVUHUZNBIY-AUIPBDMJSA-N	176.197	-1.329	30	40	AAEB	
NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	18211195	JRIOKBXQMHEJOZ-QTBDOELSSA-N	193.155	-3.886	30	40	AAEB	
N[C@H](/C=N/O)[C@H](O)[C@@H](O)[C@@H](O)CO	14418452	FVDKDBIDDMOXSP-XUOUCFILSA-N	194.187	-3.151	30	40	AAEB	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	100389586	IAJILQKETJEXLJ-STGXQOJASA-N	194.139	-3.287	30	40	AAEB	endogenous,in-vitro
C[C@H](O)[C@H](O)[C@H](O)C=O	39644846	WDRISBUVHBMJEF-LMVFSUKVSA-N	134.131	-1.712	30	40	AAEB	in-vitro
N=C(N)N/N=C/C(=O)O	8618557	KYJNVSMTPGUARM-LZCJLJQNSA-N	130.107	-1.460	30	40	AAEB	
C[C@@H](O)[C@@H](O)C=O	100229887	DFFAMJFPVBTTBX-DMTCNVIQSA-N	104.105	-1.073	30	40	AAEB	
CO[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O	2558059	RMTFNDVZYPHUEF-JRTVQGFMSA-N	194.183	-2.725	30	40	AAEB	
O=C(O)/C=N/Nc1nnn[nH]1	13816642	DKWHWJMPDXKULW-DAFODLJHSA-N	156.105	-1.318	30	40	AAEB	
NC(N)=Nc1nc2nonc2[nH]1	40175435	SBXRSCSUWGZUFV-UHFFFAOYSA-N	167.132	-1.149	30	40	AAEB	
Cc1c(C#N)c(=O)[nH]c(=O)n1CCO	1699234	MLWHLVRGPVKTEC-UHFFFAOYSA-N	195.178	-1.291	30	40	AAEB	
N=C(N/N=C/C(=O)O)N[N+](=O)[O-]	4905816	LPNFCWOBFPSPKN-ORCRQEGFSA-N	175.104	-1.638	30	40	AAEB	
C[C@@H](O)[C@H](O)[C@H](O)[C@H]1OC1=O	1757596	FCODYHNOGFGGNU-MGCNEYSASA-N	162.141	-1.986	30	40	AAEB	
CC(=O)On1cc(F)c(=O)[nH]c1=O	1083182	XMVHMKJVBOLGHR-UHFFFAOYSA-N	188.114	-1.349	30	40	AAEB	
O/N=C1C(=N/O)\[C@@H](O)[C@@H]\1O	15022413	AMKYEGANWAQCJT-FANQIYRKSA-N	146.102	-1.618	30	40	AAEB	
OC[C@H](O)[C@H](O)[C@H](O)/C=N/O	4783294	OKDOWAAKOUUJPX-LACZDSEISA-N	165.145	-2.479	30	40	AAEB	
CN[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	34800325	LDDMACCNBZAMSG-DBRKOABJSA-N	193.199	-3.152	30	40	AAEB	
N=C(N)N/N=C/NC(N)=O	4887073	CWFJDLPJIAUIRY-UHFFFAOYSA-N	144.138	-1.919	30	40	AAEB	
NC(=O)/C=C/NC(=O)/C=N\O	17354833	QSQKMLSXKVSYMJ-PKTZTGOHSA-N	157.129	-1.438	30	40	AAEB	
CC(=O)ONC(=O)C(N)=O	1686534	AUHBFPXMXDKVDE-UHFFFAOYSA-N	146.102	-1.934	30	40	AAEB	
O=C1C=C[C@@H](O)[C@@]2(CO)O[C@@H]12	1559095	GAGWCYWDAZARDD-DSYKOEDSSA-N	156.137	-1.384	30	40	AAEB	
C=C(C(N)=O)[C@H](N)C(=O)O	5600811	GFQKEKUFTSJNBA-VKHMYHEASA-N	144.130	-1.560	30	40	AAEB	
CN(C)N=C(N)N	8203613	VFQRIMAQYHCKEL-UHFFFAOYSA-N	102.141	-1.264	30	40	AAEB	
O=C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	104993869	UYUXSRADSPPKRZ-KLVWXMOXSA-N	176.124	-2.807	30	40	AAEB	biogenic,in-vitro
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	95929249	GZCGUPFRVQAUEE-DPYQTVNSSA-N	180.156	-3.379	30	40	AAEB	in-vitro
C#CCS(=O)(=O)CCN	58249963	VJLVOMXWJJAFPN-UHFFFAOYSA-N	147.199	-1.007	30	40	AAEB	in-vitro
N#C/N=C(/N)NC/N=C(\N)NC#N	5810825	QFDNSPMISJTMAO-UHFFFAOYSA-N	180.175	-2.285	30	40	AAEB	
N#C[C@@H]1CN[C@@H](N)N[C@@H]1N	19327157	QMLSMSICNBXNLJ-MROZADKFSA-N	141.178	-2.154	30	40	AAEB	in-vitro
O=C[C@@H](O)[C@@H](O)[C@@H](F)[C@H](O)CO	71613794	GCEGLMFBNPWYQO-ARQDHWQXSA-N	182.147	-2.402	30	40	AAEB	
N[C@@H](C=O)[C@@H](O)[C@H](O)C(O)O	1569989253	ANNWPCQGIOHONA-NUNKFHFFSA-N	165.145	-3.455	30	40	AAEB	
Cn1ncc(C#N)c1S(N)(=O)=O	39054016	JGZOHDBQDBMFHM-UHFFFAOYSA-N	186.196	-1.061	30	40	AAEB	
CCNC(=S)N/C(N)=N\[N+](=O)[O-]	17748644	HXGHHLVCSUYOKY-UHFFFAOYSA-N	191.216	-1.023	30	40	AAEB	
N#Cc1nc(N)[nH]c1C(N)=O	22048258	CPCUWIMIPGRPBE-UHFFFAOYSA-N	151.129	-1.038	30	40	AAEB	in-vitro
O=C[C@H](O)[C@@H](F)[C@H](O)CO	83749454	PHTXLWFZUASDIV-VPENINKCSA-N	152.121	-1.763	30	40	AAEB	
OC[C@@H](O)[C@H](O)[C@H](O)/C=N/O	4783295	OKDOWAAKOUUJPX-MKADQVAJSA-N	165.145	-2.479	30	40	AAEB	
N#C[C@H](N)CO	34337607	BOYRGCUYTXBPQH-VKHMYHEASA-N	86.094	-1.170	30	40	AAEB	in-vitro
COC1=C(N)C(=O)C(OC)=C(N)C1=O	1701512	CTWRTYUZYVCHDE-UHFFFAOYSA-N	198.178	-1.228	30	40	AAEB	
C[C@@H](O)[C@@H](O)[C@H](O)C=O	3652727	WDRISBUVHBMJEF-UOWFLXDJSA-N	134.131	-1.712	30	40	AAEB	
C=CCNC(=O)C(=O)NC[C@H](C)O	5527841	PHGHBEBTBYVAHA-LURJTMIESA-N	186.211	-1.214	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@H](F)[C@@H](O)CO	71613796	GCEGLMFBNPWYQO-SLPGGIOYSA-N	182.147	-2.402	30	40	AAEB	
NOC(=O)[C@H](O)[C@@H](O)C(=O)ON	33937592	ULMAGOJZFFVEIL-JCYAYHJZSA-N	180.116	-3.458	30	40	AAEB	
C[C@H](O)[C@@H](O)[C@@H](O)C=O	104885892	WDRISBUVHBMJEF-VAYJURFESA-N	134.131	-1.712	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CF	4544521	LFIUMOHGAWHPEA-SLPGGIOYSA-N	182.147	-2.402	30	40	AAEB	
C#CCNC(=O)CC[C@@H](N)C(=O)O	1617077	BCUANUNQYHYHPQ-ZCFIWIBFSA-N	184.195	-1.072	30	40	AAEB	
N=C1C(=O)C=C(ONCCO)N=C1O	1668471	WHDXDDQULIHFGS-UHFFFAOYSA-N	199.166	-1.100	30	40	AAEB	
C/N=C(\NC)NC1CS(=O)(=O)C1	306664962	SPWBSKPOLPBVRI-UHFFFAOYSA-N	191.256	-1.422	30	40	AAEB	
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O	3873643	JUSMHIGDXPKSID-PHYPRBDBSA-N	196.224	-2.284	30	40	AAEB	in-vitro
C[C@@H](O)[C@H](O)C=O	13543767	DFFAMJFPVBTTBX-QWWZWVQMSA-N	104.105	-1.073	30	40	AAEB	
C[C@H](O)[C@H](O)[C@H](N)CC=O	4991605	WPJRFCZKZXBUNI-JKUQZMGJSA-N	147.174	-1.356	30	40	AAEB	
N#CCn1nnc(N)n1	34290744	MEQTVQVAFGUQRU-UHFFFAOYSA-N	124.107	-1.221	30	40	AAEB	
O=C[C@H](O)[C@@H](O)[C@H](F)[C@H](O)CO	2555184	GCEGLMFBNPWYQO-JGWLITMVSA-N	182.147	-2.402	30	40	AAEB	
O=C[C@H](O)[C@@H](F)[C@@H](O)[C@H](O)CO	86862989	RMHCJIQOFXULDL-KCDKBNATSA-N	182.147	-2.402	30	40	AAEB	
CN/N=C(N)/C(S)=N/NC	4293433	OOSDVNNZFBFDRG-UHFFFAOYSA-N	161.234	-1.059	30	40	AAEB	
NCCN=C(N)N	33605594	MXDAOHAPVWZSQU-UHFFFAOYSA-N	102.141	-1.782	30	40	AAEB	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	5178399	IAJILQKETJEXLJ-KLVWXMOXSA-N	194.139	-3.287	30	40	AAEB	endogenous,in-vitro
CCC(/C=N\NC(=N)N)=N\NC(=N)N	8616271	DDNVYHHARMNUBE-XPWJWFAVSA-N	198.234	-1.296	30	40	AAEB	in-vitro
N#CC[S@](=O)C[C@@H](N)C(=O)O	1596711	HOMQGVUHUZNBIY-IOHHNLJHSA-N	176.197	-1.329	30	40	AAEB	
O=c1ccn(C/C=N/O)c(=O)[nH]1	4032019	NZICAKDGKKXSDK-FARCUNLSSA-N	169.140	-1.003	30	40	AAEB	
N=C(N)NCCC[C@@H](N)C(=O)NO	4507477	IXHTVNGQTIZAFS-SCSAIBSYSA-N	189.219	-1.918	30	40	AAEB	
C/N=C/c1c(N)n(C)c(=O)n(C)c1=O	2173021	HTIUJFWEEJCXGN-ONNFQVAWSA-N	196.210	-1.285	30	40	AAEB	
C[C@@H](O)C(=O)NO	5888614	UMWLLBUJJGXZFQ-UWTATZPHSA-N	105.093	-1.127	30	40	AAEB	
Cn1nnc2c(C#N)ncn2c1=O	16696700	VVSHZIRQNZADET-UHFFFAOYSA-N	176.139	-1.305	30	40	AAEB	in-vitro
N=C1NC(=O)NC(=O)/C1=N/O	104156202	XXVDFSPMXBAMHO-UNXLUWIOSA-N	156.101	-1.367	30	40	AAEB	
O=C1N=CNC(=O)[C@H]1[N+](=O)[O-]	4262373	OGNJUDFNDMPDSL-UHFFFAOYSA-N	157.085	-1.684	30	40	AAEB	
NC(N)=N/N=C\[C@@H](O)CO	5829458	ACSYALOQAPPWCK-GMQGZGKMSA-N	146.150	-2.401	30	40	AAEB	
CC([C@@H](C#N)C(N)=O)[C@H](C#N)C(N)=O	12405037	XLQBCZSOEGHLAA-GOHHTPAQSA-N	194.194	-1.127	30	40	AAEB	
Cn1c(C#N)cc(=O)n(C)c1=O	15116085	CMQXDMLOQZMKGG-UHFFFAOYSA-N	165.152	-1.044	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	84394822	GZCGUPFRVQAUEE-MOJAZDJTSA-N	180.156	-3.379	30	40	AAEB	biogenic,in-man
CNC(=S)NN=C1NCCCN1	1643177	IOEZBJTXLLERBQ-UHFFFAOYSA-N	187.272	-1.066	30	40	AAEB	
C[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1=O	5339578	FCODYHNOGFGGNU-SKNVOMKLSA-N	162.141	-1.986	30	40	AAEB	
O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12	4933576	VTLJDPHPVHSVGR-QXRNQMCJSA-N	156.137	-1.384	30	40	AAEB	
NC(=S)N/N=C\[C@H]1CNCCN1	22947917	GWNPCXOAPVPLTD-FPJSXXDCSA-N	187.272	-1.633	30	40	AAEB	
Nc1nonc1C1=NO[S@](=O)N1	4320865	JIXLEBNTYXRJDO-GFCCVEGCSA-N	189.156	-1.488	30	40	AAEB	
C[n+]1ccc(C(=O)N=C(N)N)cc1	6520029	DVJRLMHOTDTPDY-UHFFFAOYSA-O	179.203	-1.075	30	40	AAEB	
Cc1n[n+](C/C(C#N)=N\O)c(C)n1N	13813899	GPHBYKLWPAGYTC-XFFZJAGNSA-O	195.206	-1.145	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@H](F)[C@H](O)CO	2555187	GCEGLMFBNPWYQO-KVTDHHQDSA-N	182.147	-2.402	30	40	AAEB	in-vitro
N=C(N)N/C(N)=N/c1cnccn1	31687694	XTMOGLAHOFMQNM-UHFFFAOYSA-N	179.187	-1.094	30	40	AAEB	
C=C(CC(N)=O)[C@@H](N)C(=O)O	1591539	XNKMSCUMMWLUPG-RXMQYKEDSA-N	158.157	-1.170	30	40	AAEB	
O=C[C@@H](O)[C@H](O)CO	18185147	YTBSYETUWUMLBZ-QWWZWVQMSA-N	120.104	-2.101	30	40	AAEB	biogenic,in-vitro
C[C@]1(C=O)NC(=O)NC1=O	4429716	NBGAZDCNALHMDN-RXMQYKEDSA-N	142.114	-1.217	30	40	AAEB	
C[C@@H](O)[C@@H](O)[C@@H](O)CC=O	6037007	JWFRNGYBHLBCMB-NGJCXOISSA-N	148.158	-1.322	30	40	AAEB	in-vitro
CN/N=C\c1cc(=O)[nH]c(=O)[nH]1	17418957	IIIGHGPEWFBVHQ-BAQGIRSFSA-N	168.156	-1.384	30	40	AAEB	
O=C[C@@H](O)[C@H](O)C=O	34278495	UUWVJXZLAWXQBU-QWWZWVQMSA-N	118.088	-1.894	30	40	AAEB	
O=C[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]1O	71789676	UYUXSRADSPPKRZ-KKQCNMDGSA-N	176.124	-2.807	30	40	AAEB	
O=C[C@H](O)/C(O)=C(/O)CO	1560411607	LKQNGNHPXXJEBO-VQHFAYHOSA-N	148.114	-1.134	30	40	AAEB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/O	4691989	FQDOAQMGAIINEJ-VUZDSOHLSA-N	195.171	-3.118	30	40	AAEB	
N#CNC1=N[C@@H](O)[C@@H]([N+](=O)[O-])C(=O)N1	5368663	ONQAMDHDFAZKEB-GBXIJSLDSA-N	199.126	-2.493	30	40	AAEB	
N#C[C@H]1CN[C@@H](N)N[C@@H]1N	19327154	QMLSMSICNBXNLJ-VAYJURFESA-N	141.178	-2.154	30	40	AAEB	in-vitro
O=C(CCC(=O)NO)NO	4775725	CPNWYUNUUZVJEZ-UHFFFAOYSA-N	148.118	-1.223	30	40	AAEB	
N=C(N)n1cc(/C=N\N=C(N)N)cn1	31794241	KOFKQUDWSANUQA-TYULJFPZSA-N	194.202	-1.768	30	40	AAEB	in-vitro
C#CCOC(=O)[C@H](N)[C@H](C)O	31871319	SOGKISKKYNQUEP-NTSWFWBYSA-N	157.169	-1.129	30	40	AAEB	
CO[C@@H](C=O)O[C@H](C=O)CO	6145481	UWFDDFMHUZHVOC-PHDIDXHHSA-N	162.141	-1.266	30	40	AAEB	
C=CCNC(=O)C(N)=O	59507117	KGJYECREUMFWFM-UHFFFAOYSA-N	128.131	-1.226	30	40	AAEB	
O[C@@H]1C[C@H]2O[C@@H]2[C@@H]1O	104114757	DEVQRFGIFOXZTQ-AIHAYLRMSA-N	116.116	-1.121	30	40	AAEB	
NC(=S)N/N=C\[C@@H](O)CO	6292539	NQJYICBEMAIWEA-RUMPOWJZSA-N	163.202	-1.841	30	40	AAEB	
C#CCNC(=O)CN1CCNCC1	19471675	QTRUBPUXLDLDOI-UHFFFAOYSA-N	181.239	-1.359	30	40	AAEB	
NC(=S)N/N=C/[C@H]1CNCCN1	22584498	GWNPCXOAPVPLTD-POVNWIDQSA-N	187.272	-1.633	30	40	AAEB	
N/N=C/S(=O)(=O)O	97950188	OCUALGGRTZGVPG-HNQUOIGGSA-N	124.121	-1.224	30	40	AAEB	
N[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)CO	4353081	FZHXIRIBWMQPQF-JGWLITMVSA-N	179.172	-3.412	30	40	AAEB	in-vitro
O[C@H]1C[C@H]2O[C@@H]2[C@H]1O	104114745	DEVQRFGIFOXZTQ-QTBDOELSSA-N	116.116	-1.121	30	40	AAEB	
O/N=C(\CNC/C(=N\O)NO)NO	5500563	KDLHKENPUVRJHR-UHFFFAOYSA-N	193.163	-1.891	30	40	AAEB	
CC(=O)N(C)n1cn[n+](CC(=O)O)c1	239563046	RGGARYZOYKJJHE-UHFFFAOYSA-O	199.190	-1.631	30	40	AAEB	
O=C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O	4353052	UYUXSRADSPPKRZ-SQOUGZDYSA-N	176.124	-2.807	30	40	AAEB	in-vitro
C#CCOC(=O)[C@H](N)[C@@H](C)O	31871318	SOGKISKKYNQUEP-PHDIDXHHSA-N	157.169	-1.129	30	40	AAEB	
CN1C(=O)NC(=O)[C@H]1C=O	221141821	PYJBYDYPVOXTIJ-GSVOUGTGSA-N	142.114	-1.265	30	40	AAEB	
CN1C(=O)NC(=O)[C@@H]1C=O	221141875	PYJBYDYPVOXTIJ-VKHMYHEASA-N	142.114	-1.265	30	40	AAEB	
O=C[C@@H](O)C(=O)O	895513	QWBAFPFNGRFSFB-UWTATZPHSA-N	104.061	-1.369	30	40	AAEB	endogenous,in-man
O/N=C1\N[C@H](O)[C@@H](O)N\C1=N/O	9307721	DLIKXKBSIDSBTH-QWWZWVQMSA-N	176.132	-2.609	30	40	AAEB	
NOC(=O)CNCC(=O)ON	95891356	HGLNEVJQXXEMKO-UHFFFAOYSA-N	163.133	-2.590	30	40	AAEB	
C#C[C@@H](N)CO	60198355	RSUWHQXXMTYZTI-SCSAIBSYSA-N	85.106	-1.061	30	40	AAEB	in-vitro
CC(/C=N\NC(=N)N)=N\NC(=N)N	100071880	MXWHMTNPTTVWDM-BODWMKBTSA-N	184.207	-1.686	30	40	AAEB	in-vitro
CCOC(=O)/C(=N\O)c1nnn[nH]1	102389783	WCNZUCUGJZIMTR-BAQGIRSFSA-N	185.143	-1.059	30	40	AAEB	
CN[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	34800322	LDDMACCNBZAMSG-BNHYGAARSA-N	193.199	-3.152	30	40	AAEB	
OC1[C@H](O)[C@H](O)C2(CO2)[C@H](O)[C@@H]1O	4726488	AWCFPDQAULWFNH-QQTVYWKESA-N	192.167	-3.427	30	40	AAEB	
O=C(NO)[C@@H](O)[C@H](O)[C@@H](O)CO	56634930	AGVYHANDLPZRFS-NUNKFHFFSA-N	181.144	-3.433	30	40	AAEB	
CN=C(NN)NN	4984227	NVCUJPKMKVGULT-UHFFFAOYSA-N	103.129	-2.101	30	40	AAEB	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	100389564	IAJILQKETJEXLJ-NEEWWZBLSA-N	194.139	-3.287	30	40	AAEB	endogenous,in-vitro
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	11616411	IAJILQKETJEXLJ-QMKXCQHVSA-N	194.139	-3.287	30	40	AAEB	endogenous,in-vitro
CC(=O)/C(=C\NC(N)=S)C(N)=O	104305419	NXPVHLOTBLYERL-DUXPYHPUSA-N	187.224	-1.222	30	40	AAEB	
O=C[C@@H](F)[C@H](O)[C@@H](O)[C@@H](O)CO	238712962	AOYNUTHNTBLRMT-VANKVMQKSA-N	182.147	-2.402	30	40	AAEB	
N#C/N=C(\N)NC#N	5828092	CXCSZVYZVSDARW-UHFFFAOYSA-N	109.092	-1.147	30	40	AAEB	
C#CCNC=C1C(=O)NC(=O)NC1=O	6904092	JHQARMBTZZIYCE-UHFFFAOYSA-N	193.162	-1.541	30	40	AAEB	
C#CC[C@H](N)C(N)=O	38350009	HTEIULCKLVWXAB-BYPYZUCNSA-N	112.132	-1.178	30	40	AAEB	in-vitro
C=CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	2186603	JPGRYPIZPHNGEV-UHFFFAOYSA-N	195.178	-1.021	30	40	AAEB	biogenic
O=C1C(O)=C(O)O[C@@H]1[C@@H](O)CO	100019304	TYQCGQRIZGCHNB-JLAZNSOCSA-N	176.124	-1.407	30	40	AAEB	in-vivo
N=C(N)N/N=C\C(=O)O	100038454	KYJNVSMTPGUARM-BHQIHCQQSA-N	130.107	-1.460	30	40	AAEB	
NCC(=O)N[C@@H](CS)C(=O)O	4899852	MFBYPDKTAJXHNI-VKHMYHEASA-N	178.213	-1.556	30	40	AAEB	endogenous,in-man
CO/N=C(\C#N)C(N)=O	39233915	ORQGCZICHIRLTG-XVNBXDOJSA-N	127.103	-1.002	30	40	AAEB	
O=c1n(C[C@H]2CO2)nnn1C[C@@H]1CO1	13511839	KMJXJQIBBKPADD-OLQVQODUSA-N	198.182	-1.763	30	40	AAEB	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](S)CO	28630759	IJJLRUSZMLMXCN-FSIIMWSLSA-N	196.224	-2.441	30	40	AAEB	
NC(=S)NN/C=N/N=C(N)N	6157410	RKNALYLJWNXMEL-UHFFFAOYSA-N	175.221	-2.459	30	40	AAEB	
O=C(CS)OC[C@@H](O)CO	33650129	DOGJSOZYUGJVKS-BYPYZUCNSA-N	166.198	-1.187	30	40	AAEB	in-vitro
O=CC[C@H](O)[C@H](O)[C@@H](O)CO	13548774	VRYALKFFQXWPIH-ZLUOBGJFSA-N	164.157	-2.350	30	40	AAEB	biogenic
C/N=C(\NC)NCCN1CCNCC1	58157815	FWRSLEYQUDXDNF-UHFFFAOYSA-N	199.302	-1.314	30	40	AAEB	
O=C[C@@H](O)[C@@H]1OC(=O)[C@@H](O)[C@H]1O	4353054	UYUXSRADSPPKRZ-MBMOQRBOSA-N	176.124	-2.807	30	40	AAEB	in-vitro
N#CC[S@](=O)C[C@H](N)C(=O)O	1596710	HOMQGVUHUZNBIY-AQPAIEDISA-N	176.197	-1.329	30	40	AAEB	
CC(=N/O)/C(=N\O)N1C[C@@H]1C(N)=O	101156623	VAEIQDBUFGVXSN-ZATCLLEZSA-N	186.171	-1.206	30	40	AAEB	
O=C[C@@H](F)[C@@H](O)[C@@H](O)[C@H](O)CO	5131969	AOYNUTHNTBLRMT-KAZBKCHUSA-N	182.147	-2.402	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CF	100046263	LFIUMOHGAWHPEA-KVTDHHQDSA-N	182.147	-2.402	30	40	AAEB	
CN1C(=O)C(C=O)C(=O)N(C)C1=O	100001573	NADASDWWUUDZFH-UHFFFAOYSA-N	184.151	-1.148	30	40	AAEB	
COC(=O)[C@H](C=O)N(C)C=O	238799060	GLMRJQUYBNWMST-YFKPBYRVSA-N	159.141	-1.185	30	40	AAEB	
N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	585162578	GBNXMEVVZBZIAC-UFOXEHOSSA-N	194.187	-3.633	30	40	AAEB	
N#CC[S@@](=O)C[C@@H](N)C(=O)O	4428794	HOMQGVUHUZNBIY-IBDLBZOISA-N	176.197	-1.329	30	40	AAEB	
NCCC(=O)ON1C(=O)CCC1=O	212690209	KNNRKRBGTPHNBM-UHFFFAOYSA-N	186.167	-1.058	30	40	AAEB	
CC(=N/O)/C(=N\O)N1C[C@H]1C(N)=O	5369827	VAEIQDBUFGVXSN-MYTUXWPVSA-N	186.171	-1.206	30	40	AAEB	
O=C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	100006657	UYUXSRADSPPKRZ-RSJOWCBRSA-N	176.124	-2.807	30	40	AAEB	biogenic,in-vitro
O=C[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	30725978	WZYRMLAWNVOIEX-BGPJRJDNSA-N	162.141	-2.333	30	40	AAEB	biogenic,in-vitro
NC(=N\O)/C(=N\O)c1nonc1N	100420492	NYMILQMQRBIEKM-XFSBKJJWSA-N	186.131	-1.424	30	40	AAEB	
NC(=O)C#CC(N)=O	1670806	JBTGHKUTYAMZEZ-UHFFFAOYSA-N	112.088	-2.040	30	40	AAEB	biogenic,in-vitro
N=C(N)NOC(=O)ONC(=N)N	80303949	AQKDXMHIOAPETK-UHFFFAOYSA-N	176.136	-2.064	30	40	AAEB	
N=C(N)N/N=C\C=N/NC(=N)N	100614716	JCJMVSDVPRRNSU-LNUNWCPQSA-N	170.180	-2.076	30	40	AAEB	
CN1CC(=O)N(CO)/C1=N/CO	104259779	IQQIWPXRZBGOKQ-VOTSOKGWSA-N	173.172	-1.984	30	40	AAEB	
N=C(N)N/C(N)=N\c1nc[nH]n1	1714291	LPTZMLCROXWAPH-UHFFFAOYSA-N	168.164	-1.766	30	40	AAEB	
O=C(NO)c1c[nH]c(=O)[nH]c1=O	4775674	XQVIOIHGCXHOHS-UHFFFAOYSA-N	171.112	-1.818	30	40	AAEB	
N#CCCN/C(N)=N/[N+](=O)[O-]	31947166	LZXCGZUZHZZLTO-UHFFFAOYSA-N	157.133	-1.004	30	40	AAEB	
C/N=C(/NC)NCCO	58154429	VKSFBOJMWLJXCJ-UHFFFAOYSA-N	131.179	-1.227	30	40	AAEB	
CNC(=O)C#CC(=O)NC	1706580	QSFBKMIIBTZYSF-UHFFFAOYSA-N	140.142	-1.518	30	40	AAEB	
N#CNC1=N[C@H](O)[C@H]([N+](=O)[O-])C(=O)N1	5368647	ONQAMDHDFAZKEB-STHAYSLISA-N	199.126	-2.493	30	40	AAEB	
CS(=O)(=O)OC[C@@H]1CC(=O)N1	39331642	GJMNDGSMSZLFFN-BYPYZUCNSA-N	179.197	-1.149	30	40	AAEB	
N#CN=C1NCOCN1	1590645	XGIDLJAZGJVLOA-UHFFFAOYSA-N	126.119	-1.052	30	40	AAEB	
OC1[C@H](O)[C@H](O)C2(CO2)[C@H](O)[C@H]1O	4726490	AWCFPDQAULWFNH-FEPQRWDDSA-N	192.167	-3.427	30	40	AAEB	
N#CCNC(=O)CN	19504605	MTHUPGKUEISSDE-UHFFFAOYSA-N	113.120	-1.415	30	40	AAEB	
NC(N)(CS)C(=O)O	104516199	HXRHNHYQRQLXQU-UHFFFAOYSA-N	136.176	-1.386	30	40	AAEB	
C[C@H](N)C(=O)ON1C(=O)CCC1=O	113649097	AWSQNCNPQOLEST-BYPYZUCNSA-N	186.167	-1.059	30	40	AAEB	
O=CC[C@H](O)[C@H](O)[C@H](O)CO	4429016	VRYALKFFQXWPIH-JKUQZMGJSA-N	164.157	-2.350	30	40	AAEB	biogenic
C#CCOC[C@@H](O)CS(=O)(=O)O	2243850	GBRKAYFOSKXRPK-ZCFIWIBFSA-N	194.208	-1.115	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CF	4544517	LFIUMOHGAWHPEA-BGPJRJDNSA-N	182.147	-2.402	30	40	AAEB	
O=C[C@@H](F)[C@H](O)[C@H](O)CO	13539308	NJYXSKVOTDPOAT-WDCZJNDASA-N	152.121	-1.763	30	40	AAEB	
CCO/N=C(/N)NC(=N)N	33777746	WWOXCOCDAFLZFF-UHFFFAOYSA-N	145.166	-1.264	30	40	AAEB	
CC(=O)N[C@@H](C=O)OCC=O	1570726	FCIQXASUFORBDK-ZCFIWIBFSA-N	159.141	-1.137	30	40	AAEB	
O=C1C(O)=C(O)O[C@H]1[C@H](O)CO	100028197	TYQCGQRIZGCHNB-MVHIGOERSA-N	176.124	-1.407	30	40	AAEB	in-man,metabolite
CO[C@@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	100192630	RMTFNDVZYPHUEF-UCROKIRRSA-N	194.183	-2.725	30	40	AAEB	in-vitro
N#CCC(=O)N=C(N)N	5500677	LTRMOUYRMDEEOR-UHFFFAOYSA-N	126.119	-1.300	30	40	AAEB	in-vitro
C#CCNC(=O)CC[C@H](N)C(=O)O	5500315	BCUANUNQYHYHPQ-LURJTMIESA-N	184.195	-1.072	30	40	AAEB	
C#CCOC(=O)[C@@H](N)[C@@H](C)O	31871321	SOGKISKKYNQUEP-RITPCOANSA-N	157.169	-1.129	30	40	AAEB	
O=C1N[C@H]2NC(=N[N+](=O)[O-])N[C@@H]2N1	4764147	MFIASPFLBWBTCL-JCYAYHJZSA-N	186.131	-2.308	30	40	AAEB	
CN(C)/N=C(/N)c1nnn(C)n1	4642609	ZVDDOGUXIQREKY-UHFFFAOYSA-N	169.192	-1.608	30	40	AAEB	
C#C[C@H](N)CO	60198352	RSUWHQXXMTYZTI-BYPYZUCNSA-N	85.106	-1.061	30	40	AAEB	in-vitro
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CF	5132026	LFIUMOHGAWHPEA-DPYQTVNSSA-N	182.147	-2.402	30	40	AAEB	in-vitro
N#CN=C(NCCO)NCCO	5810859	TWFHGNBCFMEVIV-UHFFFAOYSA-N	172.188	-2.013	30	40	AAEB	
O=CC(=O)[C@@H](C(=O)O)[N+](=O)[O-]	1636178	OSTZYHKOGPCDPH-VKHMYHEASA-N	161.069	-1.516	30	40	AAEB	
Cn1cc(C#N)c(=O)n(C)c1=O	26893221	QTSVXQHYGHTYLL-UHFFFAOYSA-N	165.152	-1.044	30	40	AAEB	in-vitro
CN1C(=N)C(=NO)C(=O)NC1=O	299888337	FXTBDNVUTFHTTK-UHFFFAOYSA-N	170.128	-1.025	30	40	AAEB	
N#CCn1nnc(Cn2ncnn2)n1	409082356	PTTYJDDMPXWOLU-UHFFFAOYSA-N	191.158	-1.769	30	40	AAEB	
N#CCC(=O)N1CCNC(=O)C1	19479591	QNBBADIBRBOBKA-UHFFFAOYSA-N	167.168	-1.142	30	40	AAEB	in-vitro
N/N=C(\N)c1nonc1-c1nn[nH]n1	4344225	XXAHCAHWKKDUOL-UHFFFAOYSA-N	195.146	-2.171	30	40	AAEB	
N#C[C@@H](N)CO	34337605	BOYRGCUYTXBPQH-GSVOUGTGSA-N	86.094	-1.170	30	40	AAEB	in-vitro
O=C1CNC(=O)/C1=C\NCCO	100466467	VFIUJRKDPBDSKL-HYXAFXHYSA-N	170.168	-1.849	30	40	AAEB	
C#CCn1c(=O)[nH][nH]c1=O	230390533	FGDQXECEPUYKRC-UHFFFAOYSA-N	139.114	-1.502	30	40	AAEB	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](S)CO	28630762	IJJLRUSZMLMXCN-BXKVDMCESA-N	196.224	-2.441	30	40	AAEB	
N[C@@H](CC=O)C(=O)O	895231	HOSWPDPVFBCLSY-VKHMYHEASA-N	117.104	-1.013	30	40	AAEB	endogenous,in-man
C[C@@H](CNN=C(N)N)NN=C(N)N	17328551	WFXHNVNHWQTKNF-VKHMYHEASA-N	188.239	-3.069	30	40	AAEB	
C[N+](C)(C)CCN/C(N)=N/[N+](=O)[O-]	31947990	ZMSREPLHDRDKCQ-UHFFFAOYSA-N	190.227	-1.211	30	40	AAEB	
O=C1C(O)=C(O)O[C@H]1[C@@H](O)CO	100057600	TYQCGQRIZGCHNB-VHUNDSFISA-N	176.124	-1.407	30	40	AAEB	in-vitro
C/N=C/c1c(O)[nH]c(=O)[nH]c1=O	100272119	DFYYRVRBBKKZIU-FARCUNLSSA-N	169.140	-1.183	30	40	AAEB	
CO/[N+]([O-])=C\C(=O)N/C=C\C(=O)O	104060592	UBAVPHLFRVPRCI-BGRWSDHPSA-N	188.139	-1.157	30	40	AAEB	
NC(=O)C[N+]12CCN(CC1)CC2	3164732	WQDCEKLAQGMVAR-UHFFFAOYSA-O	170.236	-1.382	30	40	AAEB	
CN1CC(=O)C(C(N)=O)=C1N	14241055	NAMOUVFMMHEXII-UHFFFAOYSA-N	155.157	-1.844	30	40	AAEB	
NC(=S)N/N=C\[C@H](O)CO	16893545	NQJYICBEMAIWEA-CRJVZUABSA-N	163.202	-1.841	30	40	AAEB	
NC(=S)N/N=C\[C@@H]1CNCCN1	22795709	GWNPCXOAPVPLTD-GERIBAMLSA-N	187.272	-1.633	30	40	AAEB	
C#CCOC(=O)[C@H](N)CC(N)=O	31870779	NTGQMWKVMKQQIU-RXMQYKEDSA-N	170.168	-1.635	30	40	AAEB	in-vitro
C=C[C@@H](NC(=O)CN)C(=O)O	5601194	QETPPKSYBHPTSN-SCSAIBSYSA-N	158.157	-1.300	30	40	AAEB	
NC/C=C/CN=C(N)N	138109641	XNXVYVWQERZWFA-OWOJBTEDSA-N	128.179	-1.225	30	40	AAEB	
C/C(=N\N=C1NCCN1)C(=O)O	39058840	BLHCQFUDHBUSOM-RUDMXATFSA-N	170.172	-1.004	30	40	AAEB	
O=C(NO)c1cc(=O)[nH]c(=O)[nH]1	17005643	MAMZQJWBLGMVPB-UHFFFAOYSA-N	171.112	-1.818	30	40	AAEB	
O=c1[nH]c(=O)n(CCS)c(=O)[nH]1	32158350	LSUQRWQGUVIUMU-UHFFFAOYSA-N	189.196	-1.845	30	40	AAEB	
C#CCC(F)(C(N)=O)C(N)=O	1857779966	MUIPGUUTFLUDSD-UHFFFAOYSA-N	158.132	-1.311	30	40	AAEB	
CC(=O)/N=C(\N)c1nonc1N	3882857	SCJWBQNKFGEKED-UHFFFAOYSA-N	169.144	-1.096	30	40	AAEB	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OC1=O	5339579	FCODYHNOGFGGNU-SQOUGZDYSA-N	162.141	-1.986	30	40	AAEB	
O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)CO	5372838	AGVYHANDLPZRFS-HZLVTQRSSA-N	181.144	-3.433	30	40	AAEB	
Cn1cc(C#N)c(=O)[nH]c1=O	3883333	YTJSNMJWGAJURT-UHFFFAOYSA-N	151.125	-1.055	30	40	AAEB	in-vitro
N=C1NC(=O)C(=NO)C(=O)N1	8619223	FTURGSNQPANNFH-UHFFFAOYSA-N	156.101	-2.003	30	40	AAEB	
N/C(=N\O)c1nonc1/C(N)=N\O	13800560	RIJDRVUUISWWEV-UHFFFAOYSA-N	186.131	-1.741	30	40	AAEB	
C#CCOC(=O)/C=C/C(=O)NC(N)=O	1686679	YRNVCMFRLJCGOO-ONEGZZNKSA-N	196.162	-1.086	30	40	AAEB	
N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	585162577	GBNXMEVVZBZIAC-SHRIXBSCSA-N	194.187	-3.633	30	40	AAEB	
O=C(NO)C(=O)NO	4775726	YCOWFDCCOFCZPM-UHFFFAOYSA-N	120.064	-2.003	30	40	AAEB	
C[C@H](O)[C@@H](O)[C@H](N)CC=O	4991608	WPJRFCZKZXBUNI-KVQBGUIXSA-N	147.174	-1.356	30	40	AAEB	in-vitro
O=CN[C@@H]1CS(=O)(=O)C[C@@H]1S	217399549	LEFQWZNPCOQFBD-UHNVWZDZSA-N	195.265	-1.172	30	40	AAEB	
C#CCOC[C@H](O)CO	2034946	WZGADLPIFFITSG-ZCFIWIBFSA-N	130.143	-1.011	30	40	AAEB	
COC(=O)[C@@H](C=O)N(C)C=O	238343812	GLMRJQUYBNWMST-RXMQYKEDSA-N	159.141	-1.185	30	40	AAEB	
NC1=C(C(=O)O)C(=O)C(O)=CC1=O	104271875	HHYSKTKIFZBNPM-UHFFFAOYSA-N	183.119	-1.123	30	40	AAEB	
N/C(CCN1CCOCC1=O)=N\O	45921614	SEBXPRLWMPYAPX-UHFFFAOYSA-N	187.199	-1.018	30	40	AAEB	
N[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	100003971	FOEXHEVNPRRHDY-KVTDHHQDSA-N	179.172	-3.412	30	40	AAEB	in-vitro
O[C@@H]1[C@H](O)[C@H]2O[C@@H]2[C@@H](O)[C@@H]1O	100006433	ZHMWOVGZCINIHW-UZAAGFTCSA-N	162.141	-2.789	30	40	AAEB	in-vitro
N[C@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	4353080	FZHXIRIBWMQPQF-KAZBKCHUSA-N	179.172	-3.412	30	40	AAEB	in-vitro
O=CC(=O)[C@H](C(=O)O)[N+](=O)[O-]	3593561	OSTZYHKOGPCDPH-GSVOUGTGSA-N	161.069	-1.516	30	40	AAEB	
CN[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	13519593	LDDMACCNBZAMSG-BWBBJGPYSA-N	193.199	-3.152	30	40	AAEB	
N#CCCn1ncc(=O)[nH]c1=O	1584613	JXKCHRVBPVVZHZ-UHFFFAOYSA-N	166.140	-1.155	30	40	AAEB	
N[C@H](CC=O)C(=O)O	3870023	HOSWPDPVFBCLSY-GSVOUGTGSA-N	117.104	-1.013	30	40	AAEB	in-vivo
NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	3643660	HDXVFGYNQCBFKD-JGWLITMVSA-N	179.172	-3.412	30	40	AAEB	in-vitro
NC(N)=N/N=C/[C@@H](O)CO	5829454	ACSYALOQAPPWCK-RBCUKFSOSA-N	146.150	-2.401	30	40	AAEB	
OC[C@@H](O)[C@H](O)[C@H](O)/C=N\O	104193167	OKDOWAAKOUUJPX-GQBSBPGKSA-N	165.145	-2.479	30	40	AAEB	
NC(N)=NC[C@H]1CCNC1	256052246	MNSRQZFDTYNGAK-YFKPBYRVSA-N	142.206	-1.131	30	40	AAEB	
N[C@H](CC(=O)NO)C(=O)O	2010556	ZBYVTTSIVDYQSO-UWTATZPHSA-N	148.118	-1.706	30	40	AAEB	in-vitro
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/O	4691988	FQDOAQMGAIINEJ-QPDPGCTKSA-N	195.171	-3.118	30	40	AAEB	
C[C@H](O)[C@H](O)[C@H](O)[C@H]1OC1=O	5339577	FCODYHNOGFGGNU-NEEWWZBLSA-N	162.141	-1.986	30	40	AAEB	
N/C(CC(=O)N1CCOCC1)=N\O	22142489	JBHSPCXOARAMIS-UHFFFAOYSA-N	187.199	-1.018	30	40	AAEB	in-vitro
CO[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	4523236	RMTFNDVZYPHUEF-GBNDHIKLSA-N	194.183	-2.725	30	40	AAEB	in-vitro
NC(N)=NCCCN1CCOCC1	20102935	UXOUIFWYBYHKQA-UHFFFAOYSA-N	186.259	-1.018	30	40	AAEB	in-vitro
O=[N+]([O-])/C(=N/O)c1n(O)cc[n+]1[O-]	16383639	YSPJYQOUUFNHAH-HWKANZROSA-N	188.099	-1.229	30	40	AAEB	
N#CCCN[C@H](CO)C(=O)O	5410735	UTFROKFOELZWKE-RXMQYKEDSA-N	158.157	-1.065	30	40	AAEB	
NC(=S)N/N=C/[C@H](O)CO	6292553	NQJYICBEMAIWEA-CNDAZNDMSA-N	163.202	-1.841	30	40	AAEB	
N/C(=N\O)c1nc[nH]n1	22146424	ALFFOBPDOUXMBA-UHFFFAOYSA-N	127.107	-1.101	30	40	AAEB	
C=CCNC(=O)C(=O)NCCCO	2490095	RMARJJJRDHSOQT-UHFFFAOYSA-N	186.211	-1.213	30	40	AAEB	
N#Cc1nonc1/C(N)=N\N	4771246	JKWURJPBHBWUIB-UHFFFAOYSA-N	152.117	-1.480	30	40	AAEB	
N=C(NCCN)/C(N)=N/CCN	19366495	FUVQTSBSKCTRNS-UHFFFAOYSA-N	172.236	-2.172	30	40	AAEB	
C[C@H](O)[C@@H](O)C=O	1717487	DFFAMJFPVBTTBX-IMJSIDKUSA-N	104.105	-1.073	30	40	AAEB	
C/C(=N/N/C(N)=N/[N+](=O)[O-])C(=O)O	19817592	ZYEAIFKKQXLETK-KXFIGUGUSA-N	189.131	-1.457	30	40	AAEB	
O=C[C@H](F)[C@@H](O)[C@@H](O)[C@H](O)CO	2555182	AOYNUTHNTBLRMT-KCDKBNATSA-N	182.147	-2.402	30	40	AAEB	in-vitro
O=CCn1ccc(=O)[nH]c1=O	1701740	IQLBKCJGVIQTLO-UHFFFAOYSA-N	154.125	-1.265	30	40	AAEB	
C[C@@H](N)C(=O)NO	3997605	BAAQJFBTHFOHLY-UWTATZPHSA-N	104.109	-1.161	30	40	AAEB	in-vitro
N#C[C@H]1NCN[C@H]1N	19319594	IWCVLCZABRAIBZ-QWWZWVQMSA-N	112.136	-1.686	30	40	AAEB	
C/N=C(/NC)NN	1698559	WWJGOPWRGABSGI-UHFFFAOYSA-N	102.141	-1.345	30	40	AAEB	in-vitro
C=CC(=O)N/C(N)=N/C(N)=O	5852034	NCBBPLUJHQUSBA-UHFFFAOYSA-N	156.145	-1.318	30	40	AAEB	
C[C@@H](O)C(=O)ON1C(=O)CCC1=O	149957887	LSPGQBNTMPNPGN-SCSAIBSYSA-N	187.151	-1.026	30	40	AAEB	
CS(=O)(=O)C(C#N)S(C)(=O)=O	1737165	HXKQYODLSQOFMI-UHFFFAOYSA-N	197.237	-1.075	30	40	AAEB	
N#C/N=C(/N)NCO	5810812	XFIZJENETBUYNB-UHFFFAOYSA-N	114.108	-1.678	30	40	AAEB	
NCC#CC[C@H](N)C(=O)O	32216164	BHLMPCPJODEJRG-YFKPBYRVSA-N	142.158	-1.250	30	40	AAEB	
CNC(=O)[C@H](N)C#N	14807328	BOBATFKNMFWLFG-GSVOUGTGSA-N	113.120	-1.417	30	40	AAEB	
N#C[C@@H]1CN[C@@H](N)N[C@H]1N	19327151	QMLSMSICNBXNLJ-UOWFLXDJSA-N	141.178	-2.154	30	40	AAEB	in-vitro
O=CC[C@H](O)[C@@H](O)[C@@H](O)CO	13548777	VRYALKFFQXWPIH-HCWXCVPCSA-N	164.157	-2.350	30	40	AAEB	biogenic
Cn1c(O)c(C#N)c(=O)n(C)c1=O	80325323	NZQMGYLYCACSTF-UHFFFAOYSA-N	181.151	-1.339	30	40	AAEB	
CCOC(=O)/C(=N/O)c1nnn[nH]1	3163329	WCNZUCUGJZIMTR-FPYGCLRLSA-N	185.143	-1.059	30	40	AAEB	
CN[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	245228240	LDDMACCNBZAMSG-JRTVQGFMSA-N	193.199	-3.152	30	40	AAEB	
N[C@H](C=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4353079	FZHXIRIBWMQPQF-MOJAZDJTSA-N	179.172	-3.412	30	40	AAEB	in-vitro
O=C(CP(=O)(O)O)NO	5828202	LDKRAXXVBWHMRH-UHFFFAOYSA-N	155.046	-1.331	30	40	AAEB	in-vivo
O=C[C@@H](F)[C@@H](O)[C@H](O)[C@@H](O)CO	34132565	AOYNUTHNTBLRMT-JGWLITMVSA-N	182.147	-2.402	30	40	AAEB	
O=C1C(CO)=C[C@H](O)[C@@H]2O[C@H]12	5566485	VTLJDPHPVHSVGR-JSKYLQRQSA-N	156.137	-1.384	30	40	AAEB	
O=CC[C@@H](O)[C@H](O)CO	1702657	ASJSAQIRZKANQN-RFZPGFLSSA-N	134.131	-1.711	30	40	AAEB	biogenic,in-vitro
NCC#CC[C@@H](N)C(=O)O	32216162	BHLMPCPJODEJRG-RXMQYKEDSA-N	142.158	-1.250	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](F)[C@@H](O)CO	71613791	GCEGLMFBNPWYQO-BGPJRJDNSA-N	182.147	-2.402	30	40	AAEB	
ON=C(c1nnn[nH]1)c1nnn[nH]1	95121020	TXRZKHCSOAABIP-UHFFFAOYSA-N	181.119	-2.061	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CF	4544519	LFIUMOHGAWHPEA-ARQDHWQXSA-N	182.147	-2.402	30	40	AAEB	
N/N=C(\N)c1nonc1/C(N)=N/O	6657992	ACHCMRLDVTXWSR-UHFFFAOYSA-N	185.147	-2.257	30	40	AAEB	
CN(C)S(=O)(=O)NCC#N	5668273	GZAAXBPJPUIGCZ-UHFFFAOYSA-N	163.202	-1.094	30	40	AAEB	in-vitro
N#C[C@H]1CN[C@@H](N)N[C@H]1N	19327149	QMLSMSICNBXNLJ-VPENINKCSA-N	141.178	-2.154	30	40	AAEB	in-vitro
O[C@H]1[C@H](O)C[C@H]2O[C@H]12	104114749	DEVQRFGIFOXZTQ-MBMOQRBOSA-N	116.116	-1.121	30	40	AAEB	
N#C[C@H]1NCN[C@@H]1N	19319592	IWCVLCZABRAIBZ-DMTCNVIQSA-N	112.136	-1.686	30	40	AAEB	
COCC/N=C(/N)NCCO	58064545	UVPODCXFVWMIGM-UHFFFAOYSA-N	161.205	-1.471	30	40	AAEB	
N/C(=N\O)c1c[nH]c(=O)[nH]c1=O	62710764	HYODOBTXWOICRY-UHFFFAOYSA-N	170.128	-1.842	30	40	AAEB	
CO[C@H](C=O)O[C@@H](C=O)CO	2043505	UWFDDFMHUZHVOC-WDSKDSINSA-N	162.141	-1.266	30	40	AAEB	
NCCC(=O)NO	4507478	YDHOAQXHVQTASS-UHFFFAOYSA-N	104.109	-1.159	30	40	AAEB	in-vitro
O=CN[C@@H]1CS(=O)(=O)C[C@H]1S	217399460	LEFQWZNPCOQFBD-RFZPGFLSSA-N	195.265	-1.172	30	40	AAEB	
O=c1n(C[C@@H]2CO2)nnn1C[C@@H]1CO1	494452	KMJXJQIBBKPADD-PHDIDXHHSA-N	198.182	-1.763	30	40	AAEB	
O=C1C(CO)=C[C@@H](O)[C@H]2O[C@H]12	100525845	VTLJDPHPVHSVGR-QPPQHZFASA-N	156.137	-1.384	30	40	AAEB	
O=C(CO)ON1C(=O)CCC1=O	166281717	JLZNGFXJKPJSJO-UHFFFAOYSA-N	173.124	-1.414	30	40	AAEB	in-vitro
CN/N=C/c1cc(=O)[nH]c(=O)[nH]1	1686090	IIIGHGPEWFBVHQ-FPYGCLRLSA-N	168.156	-1.384	30	40	AAEB	
C#CCOC[C@@H](O)CO	1752827	WZGADLPIFFITSG-LURJTMIESA-N	130.143	-1.011	30	40	AAEB	
O=C[C@H](O)[C@@H](F)[C@H](O)[C@H](O)CO	2555183	RMHCJIQOFXULDL-SLPGGIOYSA-N	182.147	-2.402	30	40	AAEB	in-vitro
CC(=O)N/C(N)=N/[N+](=O)[O-]	6562790	MTTPBCYKQFYVFO-UHFFFAOYSA-N	146.106	-1.371	30	40	AAEB	
N#CCn1c[n+](N)cn1	33439034	YEHNLLNNRWAFON-UHFFFAOYSA-N	124.127	-1.592	30	40	AAEB	
C#CCNC(=O)CN	19482478	HMIGLLCMSYLMJN-UHFFFAOYSA-N	112.132	-1.306	30	40	AAEB	in-vitro
NC(=O)C[n+]1cccc(OC(N)=O)c1	3130257	WYKOHIXRBNYJBH-UHFFFAOYSA-O	196.186	-1.083	30	40	AAEB	
CO/N=C(\N)c1nonc1N	4729052	VCOJBEXBMHEADI-UHFFFAOYSA-N	157.133	-1.082	30	40	AAEB	
N/C(CC(=O)NO)=N\O	44551486	KJLHDYYDHSKUPX-UHFFFAOYSA-N	133.107	-1.372	30	40	AAEB	
O=CN[C@H]1CS(=O)(=O)C[C@@H]1S	217399380	LEFQWZNPCOQFBD-WHFBIAKZSA-N	195.265	-1.172	30	40	AAEB	
N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	1995163	FZHXIRIBWMQPQF-DPYQTVNSSA-N	179.172	-3.412	30	40	AAEB	biogenic,in-vitro
CN1CN/C(=N\[N+](=O)[O-])N(C)C1	33759075	SCAWPDJOSHEKLT-UHFFFAOYSA-N	173.176	-1.084	30	40	AAEB	
O=C(O)/C=N\Nc1nnn[nH]1	100202783	DKWHWJMPDXKULW-RJRFIUFISA-N	156.105	-1.318	30	40	AAEB	
O=C1O[C@H]([C@H](O)CO)/C(=N\O)[C@@H]1O	5372831	CFSJSCNRKOSTIL-IVUYCRDJSA-N	191.139	-2.544	30	40	AAEB	
N=C1NC(=O)NC(=O)/C1=N\O	101172701	XXVDFSPMXBAMHO-QPIMQUGISA-N	156.101	-1.367	30	40	AAEB	
NCC(=O)ONCC(=O)O	104555741	UGNUOHCYPLKZCK-UHFFFAOYSA-N	148.118	-1.923	30	40	AAEB	
NC(=O)C(=NO)C(N)=O	1841944	NIGAUKVBFJZEHV-UHFFFAOYSA-N	131.091	-2.213	30	40	AAEB	
C[C@@H](O)[C@H](O)[C@H](N)CC=O	4991607	WPJRFCZKZXBUNI-PBXRRBTRSA-N	147.174	-1.356	30	40	AAEB	
O=C[C@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	138801751	UYUXSRADSPPKRZ-FCAWWPLPSA-N	176.124	-2.807	30	40	AAEB	biogenic,in-vitro
N/C(=N\[N+](=O)[O-])NCO	6013662	ZNVQXRRMIMPYHY-UHFFFAOYSA-N	134.095	-1.968	30	40	AAEB	
CNC(=O)[C@@H](N)C#N	14807324	BOBATFKNMFWLFG-VKHMYHEASA-N	113.120	-1.417	30	40	AAEB	
[O-][n+]1onc(/C=N/O)c1/C=N/O	16136207	YPLKVJDTMJCHRC-IJIVKGSJSA-N	172.100	-1.076	30	40	AAEB	
CC(=O)/C(=C/NC(N)=S)C(N)=O	16958480	NXPVHLOTBLYERL-RQOWECAXSA-N	187.224	-1.222	30	40	AAEB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N\O	104328984	FQDOAQMGAIINEJ-QZVYSEDRSA-N	195.171	-3.118	30	40	AAEB	
CS(=O)(=O)/N=C(\O)CN	34211581	JHHMBLLZSIOSSU-UHFFFAOYSA-N	152.175	-1.139	30	40	AAEB	
O=CC(O)C=O	2383087	NVXLIZQNSVLKPO-UHFFFAOYSA-N	88.062	-1.255	30	40	AAEB	endogenous,in-man
O=C[C@@H](F)[C@@H](O)[C@@H](O)[C@@H](O)CO	34132564	AOYNUTHNTBLRMT-MOJAZDJTSA-N	182.147	-2.402	30	40	AAEB	
NCC#CCO	39270877	CETGYTZOZAIXBU-UHFFFAOYSA-N	85.106	-1.059	30	40	AAEB	
N#Cc1cn(CCO)c(=O)[nH]c1=O	1397124	BDWWKLPBKZASIC-UHFFFAOYSA-N	181.151	-1.599	30	40	AAEB	in-vitro
NC(=O)C[n+]1ccccn1	3130261	AAISSRGLRBAKRE-UHFFFAOYSA-O	138.150	-1.146	30	40	AAEB	
C/C(=N\N=C(N)N)C(=O)O	17324908	QSTGHXDDNOESSK-FARCUNLSSA-N	144.134	-1.280	30	40	AAEB	
N#Cc1cnn(-c2nncn2N)c1N	2567017	FPPWEOPSCGLUQS-UHFFFAOYSA-N	190.170	-1.369	30	40	AAEB	
O=C(O)/C(=N\O)c1nnn[nH]1	38810056	RAPQMIOPKKSIBO-BHQIHCQQSA-N	157.089	-1.537	30	40	AAEB	
C#CC[C@](N)(CO)C(=O)O	5500480	CNOJJEOCVRNHNE-LURJTMIESA-N	143.142	-1.216	30	40	AAEB	
CO[C@@H](C=O)O[C@@H](C=O)CO	1694916	UWFDDFMHUZHVOC-NTSWFWBYSA-N	162.141	-1.266	30	40	AAEB	
O=C1C=C[C@@H](O)[C@]2(CO)O[C@@H]12	100573406	GAGWCYWDAZARDD-VQVTYTSYSA-N	156.137	-1.384	30	40	AAEB	
N#CCn1cc(C#N)c(=O)[nH]c1=O	1397128	FUGBVISVNILEAV-UHFFFAOYSA-N	176.135	-1.068	30	40	AAEB	
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	4403397	PNNNRSAQSRJVSB-SLPGGIOYSA-N	164.157	-2.351	30	40	AAEB	biogenic,in-vitro
NC(=O)/C=C\NC(=O)/C=N\O	104056761	QSQKMLSXKVSYMJ-DVWHOSDNSA-N	157.129	-1.438	30	40	AAEB	
CO/N=[N+](\[O-])CC(N)=O	97960218	CBDYXIZPXQZVRQ-WAYWQWQTSA-N	133.107	-1.004	30	40	AAEB	
O/N=C1\N[C@@H](O)[C@@H](O)N\C1=N/O	16137386	DLIKXKBSIDSBTH-ZXZARUISSA-N	176.132	-2.609	30	40	AAEB	
CCC(/C=N\NC(=N)N)=N/NC(=N)N	13533723	DDNVYHHARMNUBE-LPPGRIHKSA-N	198.234	-1.296	30	40	AAEB	in-vitro
O=CC[C@@H](O)[C@@H](O)[C@H](O)CO	2558184	VRYALKFFQXWPIH-HSUXUTPPSA-N	164.157	-2.350	30	40	AAEB	in-vitro
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N\O	104328988	FQDOAQMGAIINEJ-JSPGGSMTSA-N	195.171	-3.118	30	40	AAEB	
CSC(=N\N)/C(N)=N/N	4712459	ZZIXFBHOSVGLAO-BAQGIRSFSA-N	147.207	-1.148	30	40	AAEB	
NC(=O)N/C=N\NC(N)=S	17004048	UKRKCEUMUFOJLN-UHFFFAOYSA-N	161.190	-1.569	30	40	AAEB	
O/N=C1C(=N/O)\[C@@H](O)[C@H]\1O	17821606	AMKYEGANWAQCJT-SLDVFJNESA-N	146.102	-1.618	30	40	AAEB	
NCCCNC(=O)/C=N/O	20157074	ZYVDPFQBNSNJJN-XBXARRHUSA-N	145.162	-1.089	30	40	AAEB	
O=CC[C@H](O)[C@@H](O)[C@H](O)CO	1706804	VRYALKFFQXWPIH-KVQBGUIXSA-N	164.157	-2.350	30	40	AAEB	biogenic
N#Cc1c(NCCO)nc(O)[nH]c1=O	46088726	JHPOKSOLXOZVBQ-UHFFFAOYSA-N	196.166	-1.249	30	40	AAEB	
CNCC(=O)ON1C(=O)CCC1=O	59520565	GSAUBQHOBYUTGJ-UHFFFAOYSA-N	186.167	-1.187	30	40	AAEB	
O=C[C@H](O)[C@@H](O)C=O	34278494	UUWVJXZLAWXQBU-IMJSIDKUSA-N	118.088	-1.894	30	40	AAEB	
N#CCCNC(=N)NN	1564398	GARGPFGRXJNANZ-UHFFFAOYSA-N	127.151	-1.112	30	40	AAEB	
O[C@H]1C[C@H]2O[C@@H]2[C@@H]1O	104114752	DEVQRFGIFOXZTQ-RSJOWCBRSA-N	116.116	-1.121	30	40	AAEB	
NC(N)=NC(=O)c1cnccn1	6119119	WNBSDCKJFDZMHT-UHFFFAOYSA-N	165.156	-1.110	30	40	AAEB	
CC(C)S(=O)(=O)N=C(N)N	72406639	MBOSLEUEPBLHOQ-UHFFFAOYSA-N	165.218	-1.002	30	40	AAEB	
O=[N+]([O-])N=C1N[C@@H](O)[C@H](O)N1	4529882	JDDOPMUUEYSIDB-LWMBPPNESA-N	162.105	-2.636	30	40	AAEB	
N/C(S)=N/N=C/[C@@H]1CNCCN1	22595488	GWNPCXOAPVPLTD-PKLKZBOMSA-N	187.272	-1.222	30	40	AAEB	
O=[N+]([O-])/N=C1\NCCN1CCO	31924262	QDUKYHGZHDVSQP-UHFFFAOYSA-N	174.160	-1.568	30	40	AAEB	
CC/N=C(/N)NC(=N)N	1746129	XWFPIJRFFLYWRN-UHFFFAOYSA-N	129.167	-1.196	30	40	AAEB	
O=C[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	1530418	UYUXSRADSPPKRZ-AIHAYLRMSA-N	176.124	-2.807	30	40	AAEB	in-vitro
C=C(CC(N)=O)[C@H](N)C(=O)O	5600794	XNKMSCUMMWLUPG-YFKPBYRVSA-N	158.157	-1.170	30	40	AAEB	
CO/[N+]([O-])=C\C(=O)N/C=C/C(=O)O	33913591	UBAVPHLFRVPRCI-HOJFPOIOSA-N	188.139	-1.157	30	40	AAEB	
NC(N)=Nc1c(N)ncnc1N	5163020	YCPJFKZPCFYIPN-UHFFFAOYSA-N	167.176	-1.454	30	40	AAEB	
C[C@H](O)[C@H](O)C=O	100199391	DFFAMJFPVBTTBX-IUYQGCFVSA-N	104.105	-1.073	30	40	AAEB	
CN/C(=C\[N+](=O)[O-])N=C(N)N	12949817	LOSSUBRUNJRFOX-NSCUHMNNSA-N	159.149	-1.445	30	40	AAEB	
COC(=O)C#CC(N)=O	1744474	AQKCWIBXLHFMFV-UHFFFAOYSA-N	127.099	-1.352	30	40	AAEB	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	100389582	IAJILQKETJEXLJ-FCAWWPLPSA-N	194.139	-3.287	30	40	AAEB	endogenous,in-vitro
O=C1C(CO)=C[C@H](O)[C@H]2O[C@H]12	105129243	VTLJDPHPVHSVGR-UBKIQSJTSA-N	156.137	-1.384	30	40	AAEB	
NC(N)=NC=O	5178397	XEBPBJPZBUSUEO-UHFFFAOYSA-N	87.082	-1.584	30	40	AAEB	
O=C(Cc1ccc(=O)[nH]n1)NO	217599616	IZKMLQLMSKSBGS-UHFFFAOYSA-N	169.140	-1.182	30	40	AAEB	
N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	3650207	FZHXIRIBWMQPQF-VANKVMQKSA-N	179.172	-3.412	30	40	AAEB	biogenic,in-vitro
O=c1n(C[C@H]2CO2)nnn1C[C@H]1CO1	494451	KMJXJQIBBKPADD-WDSKDSINSA-N	198.182	-1.763	30	40	AAEB	
Cn1cc(/C(N)=N/O)c(=O)[nH]c1=O	62710761	VMQMYFQUKOXIHE-UHFFFAOYSA-N	184.155	-1.832	30	40	AAEB	
N[C@@H](C=NO)[C@@H](O)[C@H](O)[C@H](O)CO	299888335	FVDKDBIDDMOXSP-SLPGGIOYSA-N	194.187	-3.151	30	40	AAEB	
O=C[C@H](O)C(=O)O	895511	QWBAFPFNGRFSFB-REOHCLBHSA-N	104.061	-1.369	30	40	AAEB	endogenous,in-man
O=C(CS)OC[C@H](O)CO	33650130	DOGJSOZYUGJVKS-SCSAIBSYSA-N	166.198	-1.187	30	40	AAEB	in-vitro
O=C(NO)[C@@H](O)[C@H](O)[C@H](O)CO	5372845	AGVYHANDLPZRFS-JJYYJPOSSA-N	181.144	-3.433	30	40	AAEB	
NC(=O)/C(=N\O)N1CCOCC1	1292564	QUVRUPINQYOPFH-SOFGYWHQSA-N	173.172	-1.408	30	40	AAEB	
NN=C(c1nn[nH]n1)c1nn[nH]n1	1772490909	GZPPCEFYNGHFND-UHFFFAOYSA-N	180.135	-2.576	30	40	AAEB	
C=C[C@H](NC(=O)CN)C(=O)O	1737842	QETPPKSYBHPTSN-BYPYZUCNSA-N	158.157	-1.300	30	40	AAEB	
Cn1nc(C#N)c(=O)[nH]c1=O	1686837	PKJZNQYXTPSJAS-UHFFFAOYSA-N	152.113	-1.660	30	40	AAEB	
CN(C)n1cc(C#N)c(=O)[nH]c1=O	1689635	HOJFUAVZYZELIS-UHFFFAOYSA-N	180.167	-1.394	30	40	AAEB	
O/N=C1\CNCC(NO)=N1	17140806	SLTRDVWZAYNXNY-UHFFFAOYSA-N	144.134	-1.245	30	40	AAEB	
CC(=O)NC(=N)N/N=C(C)/C=N\N	104068810	TTXXZZRPIXKPOR-NAYJDIOTSA-N	184.203	-1.033	30	40	AAEB	
N[C@@H](C=O)[C](O)/C(O)=C(/O)CO	1560406221	SAAZLACFAQBQQN-VKHMYHEASA-N	176.148	-1.263	30	40	AAEB	
CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	4523235	RMTFNDVZYPHUEF-XZBKPIIZSA-N	194.183	-2.725	30	40	AAEB	in-vitro
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	18141652	IAJILQKETJEXLJ-MBMOQRBOSA-N	194.139	-3.287	30	40	AAEB	endogenous,in-vitro
O=CC(=O)/C=C\[C@H](O)CO	114770451	YSSNFXZGTOLNNX-UDIFJAKLSA-N	144.126	-1.336	30	40	AAEB	in-vitro
COn1cc(C#N)c(=O)[nH]c1=O	3883339	NUJFTDOPGHANAZ-UHFFFAOYSA-N	167.124	-1.533	30	40	AAEB	
N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	13507626	FZHXIRIBWMQPQF-BXKVDMCESA-N	179.172	-3.412	30	40	AAEB	
C#CCn1ccn(N(C)C)c(=O)c1=O	1888941629	HKDHXBZAYWXOEH-UHFFFAOYSA-N	193.206	-1.159	30	40	AAEB	
O/N=C1/NCCN/C1=N/O	14988158	GOKDXXYMWHPHPK-UHFFFAOYSA-N	144.134	-1.245	30	40	AAEB	
NC(=O)/C=C/NC(=O)/C=N/O	100139966	QSQKMLSXKVSYMJ-URUMLEIASA-N	157.129	-1.438	30	40	AAEB	
NC(=O)C[N+]12CN3CN(CN(C3)C1)C2	19327642	ZYKBGKUDLLXVMX-UHFFFAOYSA-O	198.250	-2.020	30	40	AAEB	
C#CCN(CCO)CCO	41636087	QJINTNRMWKIUTO-UHFFFAOYSA-N	143.186	-1.094	30	40	AAEB	
OC[C@H](O)[C@H](O)[C@H](O)/C=N\O	104193162	OKDOWAAKOUUJPX-FMJHUMJUSA-N	165.145	-2.479	30	40	AAEB	
C=CCNC(=O)C(=O)NC[C@@H](C)O	5528881	PHGHBEBTBYVAHA-ZCFIWIBFSA-N	186.211	-1.214	30	40	AAEB	
CC(=O)N[C@H](C=O)OCC=O	5663193	FCIQXASUFORBDK-LURJTMIESA-N	159.141	-1.137	30	40	AAEB	
CCOC(=O)C(=O)[C-](C#N)C(N)=O	101016200	AAVVNPJFPUPQEM-UHFFFAOYSA-N	183.143	-1.298	30	40	AAEB	
N#CCN/C(N)=N/[N+](=O)[O-]	31947164	FZZBCDAHIHCOBK-UHFFFAOYSA-N	143.106	-1.394	30	40	AAEB	
CC(=O)N/C(N)=N/C#N	5430946	DGQUYCPHSDRPJV-UHFFFAOYSA-N	126.119	-1.082	30	40	AAEB	
O/N=C1C(=N/O)\[C@H](O)[C@H]\1O	15022410	AMKYEGANWAQCJT-BWKOWZCUSA-N	146.102	-1.618	30	40	AAEB	
CS(=O)(=O)OCCO	1692213	JVKXKIBYHWRLOJ-UHFFFAOYSA-N	140.160	-1.045	30	40	AAEB	
N/N=C(N)/C(S)=N/N	13409865	DEPRTLLVVFBONU-UHFFFAOYSA-N	133.180	-1.581	30	40	AAEB	
C/C(C/C=N/N=C(N)N)=N/N=C(N)N	67350914	BCXUVOYFVARGFV-PBFXCFKWSA-N	198.234	-1.715	30	40	AAEB	
C[C@H](S)C(=O)N[C@@H](CO)C(=O)O	65743186	NGCWQOJBMCFVRB-IMJSIDKUSA-N	193.224	-1.134	30	40	AAEB	in-vitro
NCC#CCN	5112681	CSZGEDPWASKNHR-UHFFFAOYSA-N	84.122	-1.093	30	40	AAEB	
N#C[C@@H]1NCN[C@@H]1N	19319588	IWCVLCZABRAIBZ-IMJSIDKUSA-N	112.136	-1.686	30	40	AAEB	
CC(C)O/N=C(/N)N=C(N)N	5456240	KJQYQKUHQHDBON-UHFFFAOYSA-N	159.193	-1.086	30	40	AAEB	
O=C1C(CO)=C[C@@H](O)[C@@H]2O[C@H]12	5133045	VTLJDPHPVHSVGR-PRMYIZFSSA-N	156.137	-1.384	30	40	AAEB	
O=CN[C@H]1CS(=O)(=O)C[C@H]1S	217399302	LEFQWZNPCOQFBD-CRCLSJGQSA-N	195.265	-1.172	30	40	AAEB	
N/C(O)=N/N=N/Nc1nn[nH]n1	4805080	GMXJSAGJESBPAQ-UHFFFAOYSA-N	171.124	-1.234	30	40	AAEB	
C[C@H](O)C(=O)NO	4522190	UMWLLBUJJGXZFQ-REOHCLBHSA-N	105.093	-1.127	30	40	AAEB	
CC(=O)NC(=N)N/N=C(C)\C=N/N	17378181	TTXXZZRPIXKPOR-URRMYTEESA-N	184.203	-1.033	30	40	AAEB	
O=C[C@H](O)[C@H](O)[C@@H](O)CO	100006623	PYMYPHUHKUWMLA-YUPRTTJUSA-N	150.130	-2.740	30	40	AAEB	endogenous,in-vitro
C=C(C(N)=O)[C@@H](N)C(=O)O	1590290	GFQKEKUFTSJNBA-GSVOUGTGSA-N	144.130	-1.560	30	40	AAEB	
NN/C=N/C(N)=S	59219648	RMUFSRMRRDOUHH-UHFFFAOYSA-N	118.165	-1.278	30	40	AAEB	
N#CNC1=N[C@@H](O)[C@H]([N+](=O)[O-])C(=O)N1	5368660	ONQAMDHDFAZKEB-HRFVKAFMSA-N	199.126	-2.493	30	40	AAEB	
NC(=O)/C=C\NC(=O)/C=N/O	104056765	QSQKMLSXKVSYMJ-CKRIMZSVSA-N	157.129	-1.438	30	40	AAEB	
C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	100032708	PNNNRSAQSRJVSB-JGWLITMVSA-N	164.157	-2.351	30	40	AAEB	in-vivo
N#Cc1ccc2c(c1)=NC(=O)C(=O)N=2	2387151	YQRYDWMTXCJVER-UHFFFAOYSA-N	185.142	-1.136	30	40	AAEB	
CN(C)N/C(N)=N/[N+](=O)[O-]	6437189	QNPKAPVTNUGBPA-UHFFFAOYSA-N	147.138	-1.441	30	40	AAEB	
COC(=O)[C@@H](N)CCON=C(N)N	33978582	LTYQWEVXKPLDNG-BYPYZUCNSA-N	190.203	-1.918	30	40	AAEB	
N=C(N)N/N=C\C=N\NC(=N)N	8614676	JCJMVSDVPRRNSU-NTXSPULPSA-N	170.180	-2.076	30	40	AAEB	
C#CCOC(=O)/C=C\C(=O)NC(N)=O	104378556	YRNVCMFRLJCGOO-ARJAWSKDSA-N	196.162	-1.086	30	40	AAEB	
N=C(N)N/N=C\C[C@H](O)CO	4887075	HWSVZPWNSMFONU-ODOQUVRJSA-N	160.177	-1.801	30	40	AAEB	
N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	585162576	GBNXMEVVZBZIAC-LMYLGXENSA-N	194.187	-3.633	30	40	AAEB	
NC(=O)/N=C/NC(N)=O	17145934	JUMKGYUEKMFOGQ-UHFFFAOYSA-N	130.107	-1.238	30	40	AAEB	
CN[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	34800324	LDDMACCNBZAMSG-MVIOUDGNSA-N	193.199	-3.152	30	40	AAEB	
NC(=O)C(=O)NO	4809141	PNWXEBJOZHJHAE-UHFFFAOYSA-N	104.065	-2.023	30	40	AAEB	
C[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)C=O	6036994	UEHGPSGGFKLPTD-KVTDHHQDSA-N	163.173	-2.385	30	40	AAEB	in-vitro
O=C[C@H](O)/C(O)=C(\O)CO	1560411606	LKQNGNHPXXJEBO-QXLVYCLISA-N	148.114	-1.134	30	40	AAEB	
O=C[C@@H](F)[C@@H](O)[C@H](O)[C@H](O)CO	34132567	AOYNUTHNTBLRMT-KVTDHHQDSA-N	182.147	-2.402	30	40	AAEB	in-vitro
Nn1cn[n+](CC(=O)O)c1	3263942	JERKIEZZBIRRHI-UHFFFAOYSA-O	143.126	-2.031	30	40	AAEB	
C[C@@]1(C=O)NC(=O)NC1=O	1595902	NBGAZDCNALHMDN-YFKPBYRVSA-N	142.114	-1.217	30	40	AAEB	
C[C@H](O)C(=O)ON1C(=O)CCC1=O	149958092	LSPGQBNTMPNPGN-BYPYZUCNSA-N	187.151	-1.026	30	40	AAEB	
CN(C)C(=O)N=C(N)N	15021950	YMYQMVUUWPSXRQ-UHFFFAOYSA-N	130.151	-1.059	30	40	AAEB	in-vitro
N=C(N)N[C@@H](CS)C(=O)O	4899845	XWRZKLKALVJDDS-REOHCLBHSA-N	163.202	-1.148	30	40	AAEB	
OC1[C@H](O)[C@H](O)C2(CO2)[C@@H](O)[C@@H]1O	18118739	AWCFPDQAULWFNH-WYANEKAJSA-N	192.167	-3.427	30	40	AAEB	
CNN=C(N)N	39219755	JUUGAGHWTZKXDQ-UHFFFAOYSA-N	88.114	-1.606	30	40	AAEB	
NC(=O)C[n+]1ccc(C(N)=O)cc1	1766719	MMEGIBPDTVXIDZ-UHFFFAOYSA-O	180.187	-1.442	30	40	AAEB	
CC(=O)[C@H](C#N)/C(N)=N/N	3132561	OOBGIDNQNYHGPN-BYPYZUCNSA-N	140.146	-1.054	30	40	AAEB	
CCOC(=O)C1=C(N)NCC1=O	100158560	VLQGIGOCJGUREP-UHFFFAOYSA-N	170.168	-1.108	30	40	AAEB	
CO/N=C(N)/C(N)=N/OC	13477947	FMLPNOVEKYWMPB-UHFFFAOYSA-N	146.150	-1.176	30	40	AAEB	
NC1=CC(=O)C(N)=CC1=O	100452001	VUVVIURXJWHENR-UHFFFAOYSA-N	138.126	-1.177	30	40	AAEB	
N[C@H](/C=N/O)[C@H](O)[C@H](O)[C@H](O)CO	105049544	FVDKDBIDDMOXSP-DBQMBEGWSA-N	194.187	-3.151	30	40	AAEB	
CCOC(=O)/C(N)=N/N	34128115	MPSVVZLIWUIPOL-UHFFFAOYSA-N	131.135	-1.220	30	40	AAEB	in-vitro
N#Cc1c(OCCO)nc(N)[nH]c1=O	2555679	LMRYNJIHZGCSKD-UHFFFAOYSA-N	196.166	-1.405	30	40	AAEB	
C[C@@H](O)[C@@H](O)[C@H](N)CC=O	1702768	WPJRFCZKZXBUNI-HSUXUTPPSA-N	147.174	-1.356	30	40	AAEB	
N/N=C(\N)CCC/C(N)=N/N	16082798	ZQSNQFZEHUOCPW-UHFFFAOYSA-N	158.209	-1.382	30	40	AAEB	
N/N=C1C(=N\O)\CCc2c\1no[n+]2[O-]	5289806	QSNMOODWSWIBMV-MXJIWBSISA-N	197.154	-1.253	30	40	AAEB	
NC(N)=N[C@H](CS)C(=O)O	34315770	XWRZKLKALVJDDS-UWTATZPHSA-N	163.202	-1.357	30	40	AAEB	
O=CC1C(=O)NC(=O)NC1=O	100293202	BGLZMCSABBNRIJ-UHFFFAOYSA-N	156.097	-1.833	30	40	AAEB	
N#CNC1=N[C@H](O)[C@@H]([N+](=O)[O-])C(=O)N1	5368653	ONQAMDHDFAZKEB-PWNYCUMCSA-N	199.126	-2.493	30	40	AAEB	
Nc1nonc1C1=NO[S@@](=O)N1	4320864	JIXLEBNTYXRJDO-LBPRGKRZSA-N	189.156	-1.488	30	40	AAEB	
NC(=O)C1=C(O)NC(=O)C1=O	5566459	BTVBGSMPURCZLW-UHFFFAOYSA-N	156.097	-2.060	30	40	AAEB	
O=C[C@@H](O)[C@@H](F)[C@H](O)[C@H](O)CO	2555186	RMHCJIQOFXULDL-KVTDHHQDSA-N	182.147	-2.402	30	40	AAEB	in-vitro
CCOC(=O)C[n+]1cn(N)cn1	3666217	NRQKKSMSMJYADJ-UHFFFAOYSA-N	171.180	-1.553	30	40	AAEB	
N#CCn1cc(C(N)=O)c(=O)[nH]c1=O	36644191	NJMYOADDOCGMGM-UHFFFAOYSA-N	194.150	-1.841	30	40	AAEB	
CO/[N+]([O-])=C/C(=O)N/C=C\C(=O)O	4901190	UBAVPHLFRVPRCI-SOBRUKQLSA-N	188.139	-1.157	30	40	AAEB	
N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	17466371	GBNXMEVVZBZIAC-TWEFEPHHSA-N	194.187	-3.633	30	40	AAEB	
N#Cc1ncn(CC(N)=O)n1	57218402	IMCWBQIDQSRZMJ-UHFFFAOYSA-N	151.129	-1.365	30	40	AAEB	in-vitro
O=C1O[C@H]([C@@H](O)CO)/C(=N/O)[C@@H]1O	104193170	CFSJSCNRKOSTIL-HSYRBMBMSA-N	191.139	-2.544	30	40	AAEB	
N#Cc1cn(CC(=O)O)c(O)nc1=O	34785129	IOAZBYWRQMHWEG-UHFFFAOYSA-N	195.134	-1.095	30	40	AAEB	in-vitro
O=C(O)/C=N/NC1=NCCN1	100769974	RPKRHPJQAAKFDZ-FPYGCLRLSA-N	156.145	-1.394	30	40	AAEB	
NN=C(NN)NN	59171282	RTZLPSUDDQWQGE-UHFFFAOYSA-N	104.117	-2.857	30	40	AAEB	
O=C1N[C@@H]2NC(=N[N+](=O)[O-])N[C@H]2N1	8926101	MFIASPFLBWBTCL-LWMBPPNESA-N	186.131	-2.308	30	40	AAEB	
N/N=C/C=N/N	18022367	YEIYMELXENLJSN-IJIVKGSJSA-N	86.098	-1.125	30	40	AAEB	
N/C(=N\O)c1c(N)no[n+]1[O-]	4889229	STMWTKVSJZFRQY-UHFFFAOYSA-N	159.105	-2.015	30	40	AAEB	
N=C(N)N/N=C/c1cnn(C(=N)N)c1	1610236	KOFKQUDWSANUQA-QQDOKKFESA-N	194.202	-1.558	30	40	AAEB	in-vitro
CS(=O)(=O)OC[C@H]1CC(=O)N1	39331643	GJMNDGSMSZLFFN-SCSAIBSYSA-N	179.197	-1.149	30	40	AAEB	
C#CCN1CCNS1(=O)=O	96531989	STGUBEZANGCLQU-UHFFFAOYSA-N	160.198	-1.230	30	40	AAEB	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3640980	GZCGUPFRVQAUEE-ARQDHWQXSA-N	180.156	-3.379	30	40	AAEB	in-vitro
O=CC[C@H](O)[C@@H](O)CO	1702658	ASJSAQIRZKANQN-WHFBIAKZSA-N	134.131	-1.711	30	40	AAEB	biogenic,in-vitro
CO[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	100141624	RMTFNDVZYPHUEF-DBRKOABJSA-N	194.183	-2.725	30	40	AAEB	in-vitro
CC(=N/NC(=N)N)/C(C)=N/NC(=N)N	8622518	QCPPROTWPVZXKL-XPWJWFAVSA-N	198.234	-1.296	30	40	AAEB	
O=C1C=C[C@@H](O)[C@@]2(CO)O[C@H]12	100573403	GAGWCYWDAZARDD-FSDSQADBSA-N	156.137	-1.384	30	40	AAEB	
O=C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13526496	LKAPTZKZHMOIRE-KVTDHHQDSA-N	162.141	-2.333	30	40	AAEB	in-vitro
O=C[C@@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O	30724754	JBQGSJDKHSBLDG-QTBDOELSSA-N	176.124	-2.807	30	40	AAEB	in-vitro
N=C(N)NN=C1C(=O)NC(=O)NC1=O	1694246	AZSXBEFZCPXNHR-UHFFFAOYSA-N	198.142	-2.809	30	40	AAEB	
O=C1CCS(=O)(=O)[C@H]1[N+](=O)[O-]	3203572	FNSWBOSFZRVRJV-SCSAIBSYSA-N	179.153	-1.023	30	40	AAEB	
N#Cc1ccc2c(n1)=NC(=O)C=2	98180693	CTCRHCXACVABFG-UHFFFAOYSA-N	157.132	-1.106	30	40	AAEB	
O=C[C@H](O)C[C@H](O)[C@H](O)CO	100057650	KDSPLKNONIUZSZ-NGJCXOISSA-N	164.157	-2.350	30	40	AAEB	in-vitro
NC(=O)[C@H](N)CS	5830133	YEDNBEGNKOANMB-UWTATZPHSA-N	120.177	-1.271	30	40	AAEB	in-vivo
NC(N)=N/N=C/C[C@H](O)CO	17003946	HWSVZPWNSMFONU-JYYNAFNISA-N	160.177	-2.011	30	40	AAEB	
N=C(N)NC(=O)C([N+](=O)[O-])[N+](=O)[O-]	106126965	QPGVZEFGYRAUMM-UHFFFAOYSA-N	191.103	-2.124	30	40	AAEB	
O=C(O)/C=N/N1CC(=O)NC1=O	34133802	JLGNBZNUPRFZII-LZCJLJQNSA-N	171.112	-1.391	30	40	AAEB	in-vitro
O=[N+]([O-])N=C1N[C@H](O)[C@@H](O)N1	9879603	JDDOPMUUEYSIDB-JCYAYHJZSA-N	162.105	-2.636	30	40	AAEB	
CN(/C=C1/C(=O)CNC1=O)CCO	13572036	WZFCSEVBBUMSFX-WAYWQWQTSA-N	184.195	-1.507	30	40	AAEB	
C/N=C(\NN)N(C)C	35962210	BNJNZWAIEFSKMY-UHFFFAOYSA-N	116.168	-1.003	30	40	AAEB	
C#CCn1nnc(N)n1	409093302	YSDYWWOACGCZCW-UHFFFAOYSA-N	123.119	-1.112	30	40	AAEB	
O=C(CC(=O)NO)NO	12370857	PZFQKMJVRDKVMJ-UHFFFAOYSA-N	134.091	-1.613	30	40	AAEB	
C#CCOC(=O)[C@@H](N)[C@H](C)O	31871323	SOGKISKKYNQUEP-WDSKDSINSA-N	157.169	-1.129	30	40	AAEB	
O=C[C@@H](O)[C@@H](O)C=O	100030293	UUWVJXZLAWXQBU-ZXZARUISSA-N	118.088	-1.894	30	40	AAEB	
C#CC[C@@](N)(CO)C(=O)O	1620474	CNOJJEOCVRNHNE-ZCFIWIBFSA-N	143.142	-1.216	30	40	AAEB	
C[C@@H](O)[C@@H](O)[C@@H](O)C=O	100056926	WDRISBUVHBMJEF-MROZADKFSA-N	134.131	-1.712	30	40	AAEB	in-vitro
O=C1O[C@H]([C@H](O)CO)/C(=N/O)[C@@H]1O	104193173	CFSJSCNRKOSTIL-SMXZGAAVSA-N	191.139	-2.544	30	40	AAEB	
C=CCNC(=O)C(=O)NCCN(C)C	8091146	NEZWNUVTYVLHLX-UHFFFAOYSA-N	199.254	-1.034	30	40	AAEB	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](S)CO	28630755	IJJLRUSZMLMXCN-BGPJRJDNSA-N	196.224	-2.441	30	40	AAEB	
CO/[N+]([O-])=C/C(=O)N/C=C/C(=O)O	31302430	UBAVPHLFRVPRCI-CRBCFSCISA-N	188.139	-1.157	30	40	AAEB	
O=C1CCS(=O)(=O)[C@@H]1[N+](=O)[O-]	4110766	FNSWBOSFZRVRJV-BYPYZUCNSA-N	179.153	-1.023	30	40	AAEB	
NC(=S)N/N=C\C(=O)O	13513177	LBPGMKDNBOKEEF-KTAJNNJTSA-N	147.159	-1.110	30	40	AAEB	
N#C/C(C[n+]1cn(N)cn1)=N\O	4844023	RIPVBPGFTDCHDV-WEVVVXLNSA-O	167.152	-1.762	30	40	AAEB	
O=C1C(CO)=C[C@@H](O)[C@@H]2O[C@@H]12	100525848	VTLJDPHPVHSVGR-PIYBLCFFSA-N	156.137	-1.384	30	40	AAEB	
Cc1nonc1/C(N)=N/N	4342582	ZMFPNTQTNUBMSI-UHFFFAOYSA-N	141.134	-1.043	30	40	AAEB	
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	18164733	PNNNRSAQSRJVSB-ARQDHWQXSA-N	164.157	-2.351	30	40	AAEB	biogenic,in-vitro
C[C@@H](O)[C@H](O)[C@H](O)C=O	100485092	WDRISBUVHBMJEF-WDCZJNDASA-N	134.131	-1.712	30	40	AAEB	
CC1=C(C(N)=O)C(=O)C(=O)N1	6763701	XGXFDWFEMNAAKE-UHFFFAOYSA-N	154.125	-1.555	30	40	AAEB	
CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	6068332	LDDMACCNBZAMSG-BDVNFPICSA-N	193.199	-3.152	30	40	AAEB	in-vitro
N[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	19850146	FZHXIRIBWMQPQF-FSIIMWSLSA-N	179.172	-3.412	30	40	AAEB	in-vitro
C#CCO/N=C(\N)c1nonc1N	4418888	NRJROJNGXLZSCY-UHFFFAOYSA-N	181.155	-1.078	30	40	AAEB	
C#CC(=O)NCCN	37902461	PPXDNHPXZMDCMP-UHFFFAOYSA-N	112.132	-1.306	30	40	AAEB	
N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	8602489	FZHXIRIBWMQPQF-ARQDHWQXSA-N	179.172	-3.412	30	40	AAEB	biogenic,in-vitro
NC(=O)N=C(NC(N)=O)NC(N)=O	4887162	SUQUMCXNGSDSSX-UHFFFAOYSA-N	188.147	-2.242	30	40	AAEB	
O/N=C1\N[C@@H](O)[C@H](O)N\C1=N/O	5510605	DLIKXKBSIDSBTH-IMJSIDKUSA-N	176.132	-2.609	30	40	AAEB	
O=C1C(O)=C(O)O[C@@H]1[C@H](O)CO	100057602	TYQCGQRIZGCHNB-DUZGATOHSA-N	176.124	-1.407	30	40	AAEB	in-vitro
CN1CC(=O)NC1=NP(=O)(O)O	4216342	HIPLEPXPNLWKCQ-UHFFFAOYSA-N	193.099	-1.503	30	40	AAEB	endogenous,in-man
CS(=O)(=O)/N=C(/N)O	26481651	BLPITTLHXKDNPJ-UHFFFAOYSA-N	138.148	-1.181	30	40	AAEB	
N#Cc1nnc2ncnn2c1N	39135594	QKSQAJLOIZPCCX-UHFFFAOYSA-N	161.128	-1.027	30	40	AAEB	
CN(C)N/N=C1/N=CN=C1C(N)=O	109564502	OMJKFYKNWZZKTK-UXBLZVDNSA-N	182.187	-1.666	30	40	AAEB	in-vitro
N#Cc1c(N)[nH]n2c(=O)cnnc12	100858054	FIMDQCWUGAXZAH-UHFFFAOYSA-N	176.139	-1.129	30	40	AAEB	
O=C1C(CO)=C[C@H](O)[C@@H]2O[C@@H]12	105129248	VTLJDPHPVHSVGR-QTSITTDLSA-N	156.137	-1.384	30	40	AAEB	
C[C@H](N)C(=O)NO	3997604	BAAQJFBTHFOHLY-REOHCLBHSA-N	104.109	-1.161	30	40	AAEB	in-vitro