Cn1cnc2c1c(=O)[nH]c(=O)n2C	ZINC000000002151	05/68/65/169056865	YAPQBXQYLJRXSA-UHFFFAOYSA-N	0	180.167	AA	-1.04	0	Anodyne	ref	AAAARN	Cn1cnc2c1c(=O)[nH]c(=O)n2C	world metabolite
O=C(O)CC(O)(CC(=O)O)C(=O)O	ZINC000000895081	94/15/44/342941544	KRKNYBCHXYNGOX-UHFFFAOYSA-N	-3	192.123	AA	-1.248	0	Anodyne	ref	AAAARL	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	fda endogenous
O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)O	ZINC000000895175	34/31/76/169343176	ODBLHEXUDAPZAU-OKKQSCSOSA-N	-3	192.123	AA	-1.393	0	Anodyne	ref	AAAARL	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	in-man endogenous
O=C(O)C[C@@H](C(=O)O)[C@H](O)C(=O)O	ZINC000000895176	34/21/08/169342108	ODBLHEXUDAPZAU-FONMRSAGSA-N	-3	192.123	AA	-1.393	0	Anodyne	ref	AAAARL	O=C([O-])C[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	in-man endogenous
O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)O	ZINC000000895179	34/31/74/169343174	ODBLHEXUDAPZAU-ZAFYKAAXSA-N	-3	192.123	AA	-1.393	0	Anodyne	ref	AAAARL	O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	in-man endogenous
O=C(O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O	ZINC000000895180	34/21/03/169342103	ODBLHEXUDAPZAU-VVJJHMBFSA-N	-3	192.123	AA	-1.393	0	Anodyne	ref	AAAARL	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	in-man endogenous
NC(CO)(CO)CO	ZINC000000896695	16/78/74/169167874	LENZDBCJOHFCAS-UHFFFAOYSA-N	0	121.136	AA	-2.339	3	Anodyne	high	AAAAHN	NC(CO)(CO)CO	fda metabolite
NC(CO)(CO)CO	ZINC000000896695	16/78/71/169167871	LENZDBCJOHFCAS-UHFFFAOYSA-N	1	121.136	AA	-2.339	2	Anodyne	low	AAAALO	[NH3+]C(CO)(CO)CO	fda metabolite
O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	ZINC000001849548	00/25/97/171002597	YWXYYJSYQOXTPL-SLPGGIOYSA-N	0	191.139	AA	-1.278	0	Anodyne	ref	AAAARN	O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	fda
NC(=O)CN(CC(=O)O)CC(=O)O	ZINC000002545127	15/20/04/169152004	QZTKDVCDBIDYMD-UHFFFAOYSA-N	-1	190.155	AA	-2.057	2	Anodyne	low	AAAALM	NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	in-vivo
NC(=O)CN(CC(=O)O)CC(=O)O	ZINC000002545127	15/20/01/169152001	QZTKDVCDBIDYMD-UHFFFAOYSA-N	-2	190.155	AA	-2.057	0	Anodyne	ref	AAAARL	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	in-vivo
OC1CNC1	ZINC000004682874	33/26/04/351332604	GMWFCJXSQQHBPI-UHFFFAOYSA-N	0	73.095	AA	-1.05	3	Anodyne	high	AAAAHN	OC1CNC1	in-vitro
OC1CNC1	ZINC000004682874	33/25/96/351332596	GMWFCJXSQQHBPI-UHFFFAOYSA-N	1	73.095	AA	-1.05	0	Anodyne	ref	AAAARO	OC1C[NH2+]C1	in-vitro
NC(=O)CCNCCO	ZINC000005113520	14/93/22/169149322	WRLAXUYIDLSRHV-UHFFFAOYSA-N	1	132.163	AA	-1.556	0	Anodyne	ref	AAAARO	NC(=O)CC[NH2+]CCO	 
Nc1nnn[nH]1	ZINC000008100872	31/18/46/169311846	ULRPISSMEBPJLN-UHFFFAOYSA-N	0	85.07	AA	-1.218	0	Anodyne	ref	AAAARN	Nc1nn[nH]n1	 
NC(=O)CCNCCCO	ZINC000019736845	14/97/08/169149708	IQGKGWQRJXASRO-UHFFFAOYSA-N	1	146.19	AA	-1.166	0	Anodyne	ref	AAAARO	NC(=O)CC[NH2+]CCCO	 
COC(=O)C[C@H]1NCCNC1=O	ZINC000036007030	09/67/32/168096732	IPEHBEGTVNYMPV-RXMQYKEDSA-N	1	172.184	AA	-1.362	2	Anodyne	low	AAAALO	COC(=O)C[C@H]1[NH2+]CCNC1=O	 
COC(=O)C[C@H]1NCCNC1=O	ZINC000036007030	09/67/30/168096730	IPEHBEGTVNYMPV-RXMQYKEDSA-N	1	172.184	AA	-1.362	0	Anodyne	ref	AAAARO	COC(=O)C[C@H]1NCCNC1=O	 
COC(=O)C[C@@H]1NCCNC1=O	ZINC000036007031	09/46/91/168094691	IPEHBEGTVNYMPV-YFKPBYRVSA-N	1	172.184	AA	-1.362	2	Anodyne	low	AAAALO	COC(=O)C[C@@H]1[NH2+]CCNC1=O	 
COC(=O)C[C@@H]1NCCNC1=O	ZINC000036007031	09/46/87/168094687	IPEHBEGTVNYMPV-YFKPBYRVSA-N	1	172.184	AA	-1.362	0	Anodyne	ref	AAAARO	COC(=O)C[C@@H]1NCCNC1=O	 
NC(N)=N[N+](=O)[O-]	ZINC000059939928	16/79/94/169167994	IDCPFAYURAQKDZ-UHFFFAOYSA-N	0	104.069	AA	-1.548	2	Mild	low	AAEALN	NC(N)=N[N+](=O)[O-]	in-vitro
CN1CCN(NCCC(N)=O)CC1	ZINC000078506826	58/33/22/343583322	KZEVMOWZABPYQC-UHFFFAOYSA-N	1	186.259	AA	-1.386	1	Anodyne	mid	AAAAMO	C[NH+]1CCN(NCCC(N)=O)CC1	 
CN1CCN(NCCC(N)=O)CC1	ZINC000078506826	58/33/21/343583321	KZEVMOWZABPYQC-UHFFFAOYSA-N	0	186.259	AA	-1.386	0	Anodyne	ref	AAAARN	CN1CCN(NCCC(N)=O)CC1	 
CNC(=O)C[C@H]1NCCNC1=O	ZINC000085205432	64/13/51/343641351	CAFQTNHDLSRAEC-RXMQYKEDSA-N	1	171.2	AA	-1.789	2	Anodyne	low	AAAALO	CNC(=O)C[C@H]1[NH2+]CCNC1=O	 
CNC(=O)C[C@H]1NCCNC1=O	ZINC000085205432	64/13/48/343641348	CAFQTNHDLSRAEC-RXMQYKEDSA-N	0	171.2	AA	-1.789	0	Anodyne	ref	AAAARN	CNC(=O)C[C@H]1NCCNC1=O	 
CNC(=O)C[C@@H]1NCCNC1=O	ZINC000085205433	64/11/71/343641171	CAFQTNHDLSRAEC-YFKPBYRVSA-N	1	171.2	AA	-1.789	2	Anodyne	low	AAAALO	CNC(=O)C[C@@H]1[NH2+]CCNC1=O	 
CNC(=O)C[C@@H]1NCCNC1=O	ZINC000085205433	64/11/69/343641169	CAFQTNHDLSRAEC-YFKPBYRVSA-N	0	171.2	AA	-1.789	0	Anodyne	ref	AAAARN	CNC(=O)C[C@@H]1NCCNC1=O