smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN1CCN(C/C(N)=N/O)CC1	19439526	OCKWQPYGAAJALM-UHFFFAOYSA-N	172.232	-1.020	30	50	AAEA	in-vitro
O=[N+]([O-])N=C1NCCN1	2508141	DJZWNSRUEJSEEB-UHFFFAOYSA-N	130.107	-1.273	30	50	AAEA	in-vitro
O=C1C[C@@H](S(=O)(=O)O)C(=O)N1O	4521594	GVJXGCIPWAVXJP-UWTATZPHSA-N	195.152	-1.609	30	50	AAEA	in-vitro
CNC(=O)/C(N)=N\O	74941329	DQMRGSWXCVMJRV-UHFFFAOYSA-N	117.108	-1.521	30	50	AAEA	
N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	1995164	FZHXIRIBWMQPQF-KCDKBNATSA-N	179.172	-3.412	30	50	AAEA	in-vitro
CNn1cn[n+](CC(=O)O)c1	169524243	CXZZQCIIHABVHG-UHFFFAOYSA-O	157.153	-1.572	30	50	AAEA	
N#C[C@H]1CS(=O)(=O)C[C@H]1O	68985053	XLGLFMUXAAUVSM-CRCLSJGQSA-N	161.182	-1.085	30	50	AAEA	
NC1=C(N)C(=O)C(N)=C(N)C1=O	115673885	DNHCPEFCQYRQQN-UHFFFAOYSA-N	168.156	-2.604	30	50	AAEA	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	100054060	IAJILQKETJEXLJ-SKNVOMKLSA-N	194.139	-3.287	30	50	AAEA	endogenous,in-vitro
C#CC(N)(CO)CO	1857787343	XLBBFZHCQMXBSP-UHFFFAOYSA-N	115.132	-1.698	30	50	AAEA	
COC(=O)/C(N)=N/O	104586049	MCOACEFOXULRHU-UHFFFAOYSA-N	118.092	-1.094	30	50	AAEA	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	3870037	PNNNRSAQSRJVSB-OMMKOOBNSA-N	164.157	-2.351	30	50	AAEA	endogenous,in-vitro
NOS(=O)(=O)O	238808876	DQPBABKTKYNPMH-UHFFFAOYSA-N	113.094	-1.321	30	50	AAEA	
O=CC[C@H](O)[C@H](O)CO	1702656	ASJSAQIRZKANQN-CRCLSJGQSA-N	134.131	-1.711	30	50	AAEA	in-vitro,metabolite
CS(=O)(=O)OC1CNC1	60262883	OQKCHUBGQMUWHK-UHFFFAOYSA-N	151.187	-1.066	30	50	AAEA	
O=C1C[C@H](S(=O)(=O)O)C(=O)N1O	19850151	GVJXGCIPWAVXJP-REOHCLBHSA-N	195.152	-1.609	30	50	AAEA	in-vitro
O=C[C@H](O)COP(=O)(O)O	3869936	LXJXRIRHZLFYRP-VKHMYHEASA-N	170.057	-1.345	30	50	AAEA	endogenous,in-man
O=C[C@@H](O)COP(=O)(O)O	100028460	LXJXRIRHZLFYRP-GSVOUGTGSA-N	170.057	-1.345	30	50	AAEA	endogenous,in-man
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	100031338	GZCGUPFRVQAUEE-FSIIMWSLSA-N	180.156	-3.379	30	50	AAEA	biogenic,in-man
C[C@@H](O)[C@@H](O)C[C@H](O)C=O	100073383	GNTQICZXQYZQNE-SRQIZXRXSA-N	148.158	-1.322	30	50	AAEA	biogenic,in-vitro
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	2508196	PNNNRSAQSRJVSB-DPYQTVNSSA-N	164.157	-2.351	30	50	AAEA	in-vitro
OC[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@@H]1O	100686989	JUSMHIGDXPKSID-YDMGZANHSA-N	196.224	-2.284	30	50	AAEA	
NC(=O)C/C(N)=N/O	18120450	GEVNGLBVTSTVSA-UHFFFAOYSA-N	117.108	-1.392	30	50	AAEA	
C#CC(=O)N1CCO[C@H](C(N)=O)C1	306918625	CSUQPGSRIAZAGW-LURJTMIESA-N	182.179	-1.668	30	50	AAEA	
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2508224	FZHXIRIBWMQPQF-SLPGGIOYSA-N	179.172	-3.412	30	50	AAEA	endogenous,in-man
CO/N=[N+](\O)CC(N)=O	225289459	KNVPNIIBMHAWLZ-UHFFFAOYSA-O	134.115	-1.113	30	50	AAEA	
N[C@H]1CC(=O)N(O)C1	1775956177	YGHUMHOBMQMMCH-VKHMYHEASA-N	116.120	-1.065	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CS	257355965	DYIOSHGVFJTOAR-OMMKOOBNSA-N	198.240	-2.648	30	50	AAEA	
OCC(CO)=NO	15115331	SESFQRDUAZRWAW-UHFFFAOYSA-N	105.093	-1.199	30	50	AAEA	in-vitro
N[C@H](C=O)[C@@H](O)[C@H](O)CCO	2508237	JEDHRDQRQUAZDW-HSUXUTPPSA-N	163.173	-2.383	30	50	AAEA	in-vitro
C[C@@H](O)Cn1cc(C#N)c(=O)[nH]c1=O	481096	DGKNHPJVEFCJQW-RXMQYKEDSA-N	195.178	-1.211	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/O	4691986	FQDOAQMGAIINEJ-FOYNPRFDSA-N	195.171	-3.118	30	50	AAEA	in-vitro
O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O	5828187	UYUXSRADSPPKRZ-SKNVOMKLSA-N	176.124	-2.807	30	50	AAEA	endogenous,in-man
CC([C@@H](C#N)C(N)=O)[C@@H](C#N)C(N)=O	1706961	XLQBCZSOEGHLAA-PHDIDXHHSA-N	194.194	-1.127	30	50	AAEA	
N#C[C@@H]1CS(=O)(=O)C[C@@H]1O	68985058	XLGLFMUXAAUVSM-UHNVWZDZSA-N	161.182	-1.085	30	50	AAEA	
N[C@@H]1CCN(O)C1=O	3791818	HCKUBNLZMKAEIN-GSVOUGTGSA-N	116.120	-1.065	30	50	AAEA	in-vitro
NC(=O)N=C(N)N	3875935	SQSPRWMERUQXNE-UHFFFAOYSA-N	102.097	-1.662	30	50	AAEA	in-vitro
OCC[S+](CCO)CCO	4428266	UCDCANRDHNHXOF-UHFFFAOYSA-N	167.250	-1.418	30	50	AAEA	
N[C@@H](CS)C(=O)NCC(=O)O	4095652	ZUKPVRWZDMRIEO-VKHMYHEASA-N	178.213	-1.556	30	50	AAEA	endogenous,in-man
N#C[C@H](N)C(N)=O	54954669	JRWAUKYINYWSTA-REOHCLBHSA-N	99.093	-1.677	30	50	AAEA	
C/C1=C(\CC#N)BBBBBBBBBB1	169838576	GUBHEFFFLSDIOW-PLNGDYQASA-N	197.302	-5.255	30	50	AAEA	
OCC#CC#CCO	1718504	JXMQYKBAZRDVTC-UHFFFAOYSA-N	110.112	-1.022	30	50	AAEA	in-vitro
N#C[C@]1(C(N)=O)CCNC1	707650172	MADCLZUVXWAQII-ZCFIWIBFSA-N	139.158	-1.025	30	50	AAEA	
CC(=O)N[C@@H](CS)C(N)=O	34380691	UJCHIZDEQZMODR-BYPYZUCNSA-N	162.214	-1.094	30	50	AAEA	in-vitro
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/O	216300437	FQDOAQMGAIINEJ-JOQABANASA-N	195.171	-3.118	30	50	AAEA	in-vitro
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1	100018238	SLWWJZMPHJJOPH-PHDIDXHHSA-N	172.136	-1.308	30	50	AAEA	in-vivo,metabolite
COC(=O)C(C(=O)OC)[N+](=O)[O-]	1733885	GLKRAUOJZYHDSB-UHFFFAOYSA-N	177.112	-1.022	30	50	AAEA	in-vitro
CC(=O)N=C(N)N	5196194	NGGXACLSAZXJGM-UHFFFAOYSA-N	101.109	-1.194	30	50	AAEA	in-vitro
N[C@@H]1CC(=O)N(O)C1	1775956176	YGHUMHOBMQMMCH-GSVOUGTGSA-N	116.120	-1.065	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=NO	255972323	FQDOAQMGAIINEJ-MOJAZDJTSA-N	195.171	-3.118	30	50	AAEA	
OC[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@H]1O	1320114	JUSMHIGDXPKSID-HGVZOGFYSA-N	196.224	-2.284	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/O	14586596	FQDOAQMGAIINEJ-DGCNADRTSA-N	195.171	-3.118	30	50	AAEA	in-vitro
N/N=C1\NCCN1CCO	96026773	LBICBILBQUERTK-UHFFFAOYSA-N	144.178	-1.886	30	50	AAEA	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O	6030222	SQTFKIKSQNCWGJ-KCDKBNATSA-N	166.148	-1.374	30	50	AAEA	in-vitro
N#C/C(=N\O)C(N)=O	5494286	CAFXGFHPOQBGJP-QHHAFSJGSA-N	113.076	-1.175	30	50	AAEA	
N[C@H](CCC(=O)NO)C(=O)O	3872704	YVGZXTQJQNXIAU-GSVOUGTGSA-N	162.145	-1.316	30	50	AAEA	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100009383	GZCGUPFRVQAUEE-SLPGGIOYSA-N	180.156	-3.379	30	50	AAEA	biogenic,fda
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	100029328	IAJILQKETJEXLJ-RSJOWCBRSA-N	194.139	-3.287	30	50	AAEA	endogenous,in-man
S[C@]12BBBBBBBBB[C@H]1B2	170161775	IKKUVNFZJOSSLF-JCYAYHJZSA-N	176.305	-5.972	30	50	AAEA	
CC1=C(CC#N)BBBBBBBBBB1	254582753	GUBHEFFFLSDIOW-UHFFFAOYSA-N	197.302	-5.255	30	50	AAEA	
NC(N)=NO	14880922	WFBHRSAKANVBKH-UHFFFAOYSA-N	75.071	-1.351	30	50	AAEA	in-vivo
N[C@@H](/C=N/O)[C@@H](O)[C@H](O)[C@H](O)CO	100018983	FVDKDBIDDMOXSP-ZXENJKTBSA-N	194.187	-3.151	30	50	AAEA	
O=CC(O)(O)C=O	205415003	IEDXNGVLHRLZTB-UHFFFAOYSA-N	104.061	-1.935	30	50	AAEA	
NN/C=N/CCC[C@@H](N)C(N)=O	214373254	YYUSUFBTGKCPPC-RXMQYKEDSA-N	173.220	-1.929	30	50	AAEA	
O=C[C@H](O)[C@@H](O)[C@@H](O)CO	2508230	PYMYPHUHKUWMLA-VAYJURFESA-N	150.130	-2.740	30	50	AAEA	endogenous,in-vitro
N#Cc1c(O)nc(=O)n2c1CNCC2	1857783084	NWCGCKCPGCHBEH-UHFFFAOYSA-N	192.178	-1.076	30	50	AAEA	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	2575046	GZCGUPFRVQAUEE-OMMKOOBNSA-N	180.156	-3.379	30	50	AAEA	biogenic,in-man
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CS	257355964	DYIOSHGVFJTOAR-FSIIMWSLSA-N	198.240	-2.648	30	50	AAEA	
N#C[C@H]1CS(=O)(=O)C[C@@H]1O	68985056	XLGLFMUXAAUVSM-WHFBIAKZSA-N	161.182	-1.085	30	50	AAEA	
S[C@@]12BBBBBBBBB[C@H]1B2	170161771	IKKUVNFZJOSSLF-NCGGTJAESA-N	176.305	-5.972	30	50	AAEA	
C[C@@H]1O[C@H]1C(=O)N[C@@H]1COC[C@H]1O	2325891800	WKUNAENGWXPPRV-BDVNFPICSA-N	187.195	-1.350	30	50	AAEA	
C#CC(=O)N1CCS(=O)(=O)CC1	306815830	BBLOOUOKIPUXND-UHFFFAOYSA-N	187.220	-1.123	30	50	AAEA	
O=C[C@@H](O)[C@H](O)[C@@H](O)CO	8552145	PYMYPHUHKUWMLA-WISUUJSJSA-N	150.130	-2.740	30	50	AAEA	in-vitro,metabolite
O=S1(=O)CS(=O)(=O)OCO1	97971810	GWAOOGWHPITOEY-UHFFFAOYSA-N	188.182	-1.392	30	50	AAEA	in-vitro
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	100015850	PNNNRSAQSRJVSB-KCDKBNATSA-N	164.157	-2.351	30	50	AAEA	in-vitro
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	18082430	PNNNRSAQSRJVSB-KVTDHHQDSA-N	164.157	-2.351	30	50	AAEA	biogenic,in-vitro
NN/C=N/C(N)=O	197340840	SVJWTOSRACVBNV-UHFFFAOYSA-N	102.097	-1.443	30	50	AAEA	
NC(=O)C[n+]1cccc(C(N)=O)c1	1726451	ZTFCDDYKNBRHDL-UHFFFAOYSA-O	180.187	-1.442	30	50	AAEA	
NC/C(N)=N\O	139789326	TZWFTFOOLZXSGS-UHFFFAOYSA-N	89.098	-1.309	30	50	AAEA	
O=C[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO	1846431	AOYNUTHNTBLRMT-SLPGGIOYSA-N	182.147	-2.402	30	50	AAEA	fda
O=C[C@@H](O)CO	901286	MNQZXJOMYWMBOU-GSVOUGTGSA-N	90.078	-1.462	30	50	AAEA	endogenous,in-man
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	100004705	IAJILQKETJEXLJ-QTBDOELSSA-N	194.139	-3.287	30	50	AAEA	endogenous,in-man
O=C[C@@H](O)[C@H](O)[C@H](O)CO	100005530	PYMYPHUHKUWMLA-WDCZJNDASA-N	150.130	-2.740	30	50	AAEA	endogenous,in-man
OC[C@@H](O)[C@@H](O)[C@@H](O)/C=N/O	150152156	OKDOWAAKOUUJPX-DFRGRMIZSA-N	165.145	-2.479	30	50	AAEA	
CO[C@H](C=O)[C@@H](O)[C@@H](O)CO	28631450	ALNDFFUAQIVVPG-JKUQZMGJSA-N	164.157	-2.086	30	50	AAEA	
N/C(=N\O)c1nonc1N	95845644	DNFUTAVRGAVUKE-UHFFFAOYSA-N	143.106	-1.254	30	50	AAEA	in-vitro
N[C@H](CO)C(=O)NO	4507561	LELJBJGDDGUFRP-UWTATZPHSA-N	120.108	-2.189	30	50	AAEA	in-vitro
N#C[C@@H]1CN[C@H]2NCC(=O)N[C@@H]2C1	261507454	ITVHRSXWOJAGQY-JKMUOGBPSA-N	180.211	-1.466	30	50	AAEA	
CN1CC(=O)OB([C@H]2CO2)OC(=O)C1	170027156	USSYHTHDUBKRQF-RXMQYKEDSA-N	198.971	-1.556	30	50	AAEA	
C#CC1(O)CNC1	84351363	RYLDTOYSHMIBGP-UHFFFAOYSA-N	97.117	-1.046	30	50	AAEA	
N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2556395	FZHXIRIBWMQPQF-KVTDHHQDSA-N	179.172	-3.412	30	50	AAEA	endogenous,in-vitro
O=C[C@H](O)CO	895313	MNQZXJOMYWMBOU-VKHMYHEASA-N	90.078	-1.462	30	50	AAEA	endogenous,in-man
O=C[C@H](O)[C@H](O)CO	100006628	YTBSYETUWUMLBZ-IUYQGCFVSA-N	120.104	-2.101	30	50	AAEA	biogenic,in-vitro
CC([C@H](C#N)C(N)=O)[C@H](C#N)C(N)=O	1706964	XLQBCZSOEGHLAA-WDSKDSINSA-N	194.194	-1.127	30	50	AAEA	
O=C[C@@H](O)[C@@H](O)[C@@H](O)CO	2531049	PYMYPHUHKUWMLA-MROZADKFSA-N	150.130	-2.740	30	50	AAEA	in-vitro,metabolite
O=C[C@@H](O)[C@@H](O)[C@H](O)CO	100004818	PYMYPHUHKUWMLA-UOWFLXDJSA-N	150.130	-2.740	30	50	AAEA	in-vitro,metabolite
CO[C@H](C=O)[C@H](O)[C@@H](O)CO	28631455	ALNDFFUAQIVVPG-KVQBGUIXSA-N	164.157	-2.086	30	50	AAEA	
N/C(=N\O)NCC[C@@H](N)C(=O)O	5975459	KOBHCUDVWOTEKO-GSVOUGTGSA-N	176.176	-1.918	30	50	AAEA	in-vitro
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	100021546	GZCGUPFRVQAUEE-VANKVMQKSA-N	180.156	-3.379	30	50	AAEA	investigational
CS(=O)(=O)OCCOCCO	83254093	NENTXTVKVQPSTN-UHFFFAOYSA-N	184.213	-1.029	30	50	AAEA	
C=C[C@@H](O)[C@@H](O)CO	34087469	MHGMBRBPBZPUAD-UHNVWZDZSA-N	118.132	-1.114	30	50	AAEA	
OC[P+](CO)(CO)CO	3957736	FAUOSXUSCVJWAY-UHFFFAOYSA-N	155.110	-1.197	30	50	AAEA	in-vitro
N#Cc1cn(C2CNC2)c(=O)nc1O	409442358	UZGAAFFKBQDSMQ-UHFFFAOYSA-N	192.178	-1.035	30	50	AAEA	
O=CC[C@@H](O)[C@@H](O)CO	1702659	ASJSAQIRZKANQN-UHNVWZDZSA-N	134.131	-1.711	30	50	AAEA	biogenic,in-vitro
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	100383878	PNNNRSAQSRJVSB-FSIIMWSLSA-N	164.157	-2.351	30	50	AAEA	endogenous
N[C@@H](CO)/C(O)=N/O	94437876	LELJBJGDDGUFRP-REOHCLBHSA-N	120.108	-1.348	30	50	AAEA	in-vitro,metabolite
N#CC(=NO)C(N)=O	242437457	CAFXGFHPOQBGJP-UHFFFAOYSA-N	113.076	-1.175	30	50	AAEA	
CC(C=NNC(=N)N)=NNC(=N)N	252586019	MXWHMTNPTTVWDM-UHFFFAOYSA-N	184.207	-1.686	30	50	AAEA	in-vitro
N#C/C(=N/O)C(N)=O	12338542	CAFXGFHPOQBGJP-KXFIGUGUSA-N	113.076	-1.175	30	50	AAEA	
Cn1c(N)c(/C=N/O)c(=O)n(C)c1=O	111923123	XWJVBDGDFTVCKE-YCRREMRBSA-N	198.182	-1.526	30	50	AAEA	
CN1CC(=O)OB(CO)OC(=O)C1	722148557	UDAQDUSLPIXBEK-UHFFFAOYSA-N	186.960	-1.962	30	50	AAEA	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100512155	GZCGUPFRVQAUEE-AZGQCCRYSA-N	180.156	-3.379	30	50	AAEA	in-vitro
CC(/C=N/NC(=N)N)=N\NC(=N)N	4557060	MXWHMTNPTTVWDM-NXOFHUPFSA-N	184.207	-1.686	30	50	AAEA	investigational
O=C1NC(=S)NC(=O)C1=NO	100163930	HFRSQLJTGMVFDH-UHFFFAOYSA-N	173.153	-1.653	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CS	44124449	DYIOSHGVFJTOAR-BGPJRJDNSA-N	198.240	-2.648	30	50	AAEA	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	4403394	PNNNRSAQSRJVSB-BGPJRJDNSA-N	164.157	-2.351	30	50	AAEA	endogenous,in-vitro
N#C[C@@H]1CN[C@@H]2NCC(=O)N[C@H]2C1	261507453	ITVHRSXWOJAGQY-GKROBHDKSA-N	180.211	-1.466	30	50	AAEA	
CO[C@H](C=O)[C@@H](O)[C@H](O)CO	4557144	ALNDFFUAQIVVPG-PBXRRBTRSA-N	164.157	-2.086	30	50	AAEA	
NC(N)=NOCC[C@H](N)C(=O)O	3869452	FSBIGDSBMBYOPN-VKHMYHEASA-N	176.176	-2.007	30	50	AAEA	in-man,metabolite
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	2038606	PNNNRSAQSRJVSB-BXKVDMCESA-N	164.157	-2.351	30	50	AAEA	endogenous,in-vivo
CC(=O)N[C@@H](C#N)C(N)=O	139965	AYEWMEZOBFGNOD-BYPYZUCNSA-N	141.130	-1.500	30	50	AAEA	
O=CC(C=O)=[N+]([O-])O	12504787	JTEYTPYSYPQRTO-UHFFFAOYSA-N	117.060	-1.275	30	50	AAEA	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	100005172	GZCGUPFRVQAUEE-BXKVDMCESA-N	180.156	-3.379	30	50	AAEA	biogenic,in-man
OC[C@@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@H]1O	247645424	JUSMHIGDXPKSID-FQJSGBEDSA-N	196.224	-2.284	30	50	AAEA	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2556396	GZCGUPFRVQAUEE-KVTDHHQDSA-N	180.156	-3.379	30	50	AAEA	biogenic,investigational
N=C(N)/N=C(\N)N1CCOCC1	9302211	KJHOZAZQWVKILO-UHFFFAOYSA-N	171.204	-1.473	30	50	AAEA	world
N#CCNC(=O)Cn1cccnc1=O	136347574	CJUNIUJTQMFZLO-UHFFFAOYSA-N	192.178	-1.117	30	50	AAEA	
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	2508226	GZCGUPFRVQAUEE-BGPJRJDNSA-N	180.156	-3.379	30	50	AAEA	biogenic,in-man
OC[C@@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O	28522388	JUSMHIGDXPKSID-DSOBHZJASA-N	196.224	-2.284	30	50	AAEA	
C[C@H](O)Cn1cc(C#N)c(=O)[nH]c1=O	481095	DGKNHPJVEFCJQW-YFKPBYRVSA-N	195.178	-1.211	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=NO	255972324	FQDOAQMGAIINEJ-VANKVMQKSA-N	195.171	-3.118	30	50	AAEA	
N#C[C@@H]1CS(=O)(=O)C[C@H]1O	68985055	XLGLFMUXAAUVSM-RFZPGFLSSA-N	161.182	-1.085	30	50	AAEA	
N#Cc1cn(CCN)c(=O)nc1O	409437589	AHDZSMBSHMQMHE-UHFFFAOYSA-N	180.167	-1.221	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=NO	255972322	FQDOAQMGAIINEJ-BXKVDMCESA-N	195.171	-3.118	30	50	AAEA	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	2508246	GZCGUPFRVQAUEE-JGWLITMVSA-N	180.156	-3.379	30	50	AAEA	biogenic,in-man
N#C[C@@H]1CN[C@H]2NCC(=O)N[C@H]2C1	261507452	ITVHRSXWOJAGQY-CHKWXVPMSA-N	180.211	-1.466	30	50	AAEA	
N#C[C@@H]1CN[C@@H]2NCC(=O)N[C@@H]2C1	261507451	ITVHRSXWOJAGQY-ATRFCDNQSA-N	180.211	-1.466	30	50	AAEA	
NC(=O)/C(N)=N/O	40457275	NZOXKLBUCRZPQB-UHFFFAOYSA-N	103.081	-1.782	30	50	AAEA	in-vitro
O=C[C@@H](O)[C@@H](O)CO	1760169	YTBSYETUWUMLBZ-DMTCNVIQSA-N	120.104	-2.101	30	50	AAEA	biogenic,in-vitro
NC(=NO)NCCC[C@H](N)C(=O)O	4096974	FQWRAVYMZULPNK-BYPYZUCNSA-N	190.203	-1.528	30	50	AAEA	endogenous,in-man
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	84394823	GZCGUPFRVQAUEE-KAZBKCHUSA-N	180.156	-3.379	30	50	AAEA	biogenic,in-man
NC(N)=NOCC[C@@H](N)C(=O)O	3869453	FSBIGDSBMBYOPN-GSVOUGTGSA-N	176.176	-2.007	30	50	AAEA	in-vitro,metabolite
N/C(=N\O)c1nonc1-c1nn[nH]n1	4344201	HHWJFGNGOPKPMI-UHFFFAOYSA-N	196.130	-1.656	30	50	AAEA	
N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O	3643638	FOEXHEVNPRRHDY-SLPGGIOYSA-N	179.172	-3.412	30	50	AAEA	biogenic,in-vitro
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	100008403	GZCGUPFRVQAUEE-KCDKBNATSA-N	180.156	-3.379	30	50	AAEA	metabolite,world
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CS	215965984	DYIOSHGVFJTOAR-BXKVDMCESA-N	198.240	-2.648	30	50	AAEA	
C#CC(=O)NCCN1CCNC1=O	1355385131	LOBHPYTVHXXDSO-UHFFFAOYSA-N	181.195	-1.239	30	50	AAEA	
CC(=O)N[C@H](C#N)C(N)=O	139966	AYEWMEZOBFGNOD-SCSAIBSYSA-N	141.130	-1.500	30	50	AAEA	
NC(=N/O)/C(N)=N\O	16101905	BFXWFQSYMVKOCJ-UHFFFAOYSA-N	118.096	-1.521	30	50	AAEA	
C#CC(=O)N1CCO[C@@H](C(N)=O)C1	306918628	CSUQPGSRIAZAGW-ZCFIWIBFSA-N	182.179	-1.668	30	50	AAEA	
NC(=O)C[N+](=O)[O-]	100006784	QXDAKFBVTWGQHQ-UHFFFAOYSA-N	104.065	-1.252	30	50	AAEA	in-vitro
CC(=O)NC/C(N)=N/O	41043248	SMJUVNGMYHLQES-UHFFFAOYSA-N	131.135	-1.131	30	50	AAEA	
NC/C(O)=N/CC(=O)O	5112515	YMAWOPBAYDPSLA-UHFFFAOYSA-N	132.119	-1.014	30	50	AAEA	endogenous,in-man
C#CB1OC(=O)CN(C)CC(=O)O1	170161731	NHVZIRZCTRJEFP-UHFFFAOYSA-N	180.956	-1.321	30	50	AAEA	
C#CC[C@@H](N)C(=O)NS(C)(=O)=O	218444376	PHFDNKAMFHABRE-RXMQYKEDSA-N	190.224	-1.587	30	50	AAEA	
N#C[C@@]1(C(N)=O)CCNC1	707650170	MADCLZUVXWAQII-LURJTMIESA-N	139.158	-1.025	30	50	AAEA	
O=C[C@H](O)[C@@H](O)[C@H](O)CO	18168715	PYMYPHUHKUWMLA-VPENINKCSA-N	150.130	-2.740	30	50	AAEA	endogenous,world
O=C1NC(=O)C([N+](=O)[O-])C(=O)N1	100003905	ABICJYZKIYUWEE-UHFFFAOYSA-N	173.084	-2.002	30	50	AAEA	in-vitro
S[C@@]12BBBBBBBBB[C@@H]1B2	170161768	IKKUVNFZJOSSLF-LWMBPPNESA-N	176.305	-5.972	30	50	AAEA	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO	13526832	IJJLRUSZMLMXCN-SLPGGIOYSA-N	196.224	-2.441	30	50	AAEA	in-vitro
Cn1c(=O)n(C)c(=O)n(CC#N)c1=O	4789127	NCXCZPPXVLQATE-UHFFFAOYSA-N	196.166	-2.231	30	50	AAEA	
O=C(NO)c1nc[nH]c1C(=O)NO	1187537	WVNXBMGYQMXQMU-UHFFFAOYSA-N	186.127	-1.352	30	50	AAEA	
N/C(C/C(N)=N/O)=N\O	1682600	USZCEMAXQGZEEK-UHFFFAOYSA-N	132.123	-1.131	30	50	AAEA	
O=C[C@H](O)[C@H](O)[C@H](O)CO	18168713	PYMYPHUHKUWMLA-LMVFSUKVSA-N	150.130	-2.740	30	50	AAEA	endogenous,in-vitro
NC(N)=C1C(=O)COC1=O	49478747	AUQGGYZRTLGLKQ-UHFFFAOYSA-N	142.114	-1.759	30	50	AAEA	
O=CC[C@@H](O)[C@H](O)[C@H](O)CO	2512351	VRYALKFFQXWPIH-PBXRRBTRSA-N	164.157	-2.350	30	50	AAEA	investigational,metabolite
CS(=O)(=O)C/C(N)=N\O	3883414	PIXITPIFCMHKJZ-UHFFFAOYSA-N	152.175	-1.223	30	50	AAEA	in-vitro
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=NO	255972321	FQDOAQMGAIINEJ-AZGQCCRYSA-N	195.171	-3.118	30	50	AAEA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/O	216300490	FQDOAQMGAIINEJ-QDVBCBRHSA-N	195.171	-3.118	30	50	AAEA	in-vitro
N[C@H]1CCN(O)C1=O	3870324	HCKUBNLZMKAEIN-VKHMYHEASA-N	116.120	-1.065	30	50	AAEA	in-vitro
C#CC[C@H](N)C(=O)NS(C)(=O)=O	218444308	PHFDNKAMFHABRE-YFKPBYRVSA-N	190.224	-1.587	30	50	AAEA	
CO[C@H](C=O)[C@H](O)[C@H](O)CO	4557142	ALNDFFUAQIVVPG-HSUXUTPPSA-N	164.157	-2.086	30	50	AAEA	
N#CC1CN(S(N)(=O)=O)C1	216245880	CJKNGGGATQRNTK-UHFFFAOYSA-N	161.186	-1.355	30	50	AAEA	
OCC#CCO	1529450	DLDJFQGPPSQZKI-UHFFFAOYSA-N	86.090	-1.026	30	50	AAEA	in-vitro
COS(=O)(=O)CS(=O)(=O)O	167687322	AHIWWUJXDLMOKI-UHFFFAOYSA-N	190.198	-1.192	30	50	AAEA	
CN(C)C(=O)/C(N)=N\O	76819585	HXDWEGSYTNRECG-UHFFFAOYSA-N	131.135	-1.179	30	50	AAEA	
C/N=C(\NC)NCCN	238314274	RWHWTVCOLNSXFA-UHFFFAOYSA-N	130.195	-1.260	30	50	AAEA	
C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	100052591	PNNNRSAQSRJVSB-AZGQCCRYSA-N	164.157	-2.351	30	50	AAEA	in-vitro
CN1CC(=O)OB([C@@H]2CO2)OC(=O)C1	170027152	USSYHTHDUBKRQF-YFKPBYRVSA-N	198.971	-1.556	30	50	AAEA	
C[C@H]([C@@H](C#N)C(N)=O)[C@H](C#N)C(N)=O	248264828	XLQBCZSOEGHLAA-STNDOWJSSA-N	194.194	-1.127	30	50	AAEA	
CN/C(N)=N/[N+](=O)[O-]	20220203	XCXKNNGWSDYMMS-UHFFFAOYSA-N	118.096	-1.288	30	50	AAEA	in-vitro
C[C@H](O)[C@H](O)[C@@H](O)C=O	2517029	WDRISBUVHBMJEF-YUPRTTJUSA-N	134.131	-1.712	30	50	AAEA	in-vitro
NN=C1NCCN1	1683858	WIPKZLIKOXLWCF-UHFFFAOYSA-N	100.125	-1.591	30	50	AAEA	in-vitro
S[C@]12BBBBBBBBB[C@@H]1B2	170161772	IKKUVNFZJOSSLF-NHYDCYSISA-N	176.305	-5.972	30	50	AAEA	
O=[N+]=C=c1ccc(=C=NO)cc1	334139166	JRVRIUGIFUNROE-UHFFFAOYSA-O	161.140	-1.408	30	50	AAEA	in-vitro
NC(N)=N[N+](=O)[O-]	59939928	IDCPFAYURAQKDZ-UHFFFAOYSA-N	104.069	-1.549	30	50	AAEA	in-vitro
COC1NCC(C=O)CN1	514251369	DIQQXPTXYARVIR-UHFFFAOYSA-N	144.174	-1.076	30	50	AAEA	
N[C@H](CS)C(=O)NCC(=O)O	4507480	ZUKPVRWZDMRIEO-GSVOUGTGSA-N	178.213	-1.556	30	50	AAEA	endogenous,in-man
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O	3815614	JUSMHIGDXPKSID-DVKNGEFBSA-N	196.224	-2.284	30	50	AAEA	in-vivo
N#C[C@@H](N)C(N)=O	54954670	JRWAUKYINYWSTA-UWTATZPHSA-N	99.093	-1.677	30	50	AAEA