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
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003794714	32/11/50/351321150	LXBIFEVIBLOUGU-JGWLITMVSA-N	0	163.173	AA	-2.967	3	Anodyne	high	AAAAHN	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003794714	32/11/46/351321146	LXBIFEVIBLOUGU-JGWLITMVSA-N	1	163.173	AA	-2.967	0	Anodyne	ref	AAAARO	OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003830889	26/08/49/169260849	MSWZFWKMSRAUBD-AIECOIEWSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	in-vitro metabolite
N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003830889	26/08/48/169260848	MSWZFWKMSRAUBD-AIECOIEWSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	in-vitro metabolite
N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000003830890	26/09/16/169260916	MSWZFWKMSRAUBD-HGVZOGFYSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	in-vitro
N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000003830890	26/09/15/169260915	MSWZFWKMSRAUBD-HGVZOGFYSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	in-vitro
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860468	28/13/92/169281392	MSWZFWKMSRAUBD-QZABAPFNSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	world endogenous
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860468	28/13/90/169281390	MSWZFWKMSRAUBD-QZABAPFNSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	world endogenous
OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003870514	32/18/35/351321835	LXBIFEVIBLOUGU-UNTFVMJOSA-N	0	163.173	AA	-2.967	3	Anodyne	high	AAAAHN	OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003870514	32/18/31/351321831	LXBIFEVIBLOUGU-UNTFVMJOSA-N	1	163.173	AA	-2.967	0	Anodyne	ref	AAAARO	OC[C@@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003870515	32/17/86/351321786	LXBIFEVIBLOUGU-SLPGGIOYSA-N	0	163.173	AA	-2.967	3	Anodyne	high	AAAAHN	OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	world endogenous
OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003870515	32/17/81/351321781	LXBIFEVIBLOUGU-SLPGGIOYSA-N	1	163.173	AA	-2.967	0	Anodyne	ref	AAAARO	OC[C@@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O	world endogenous
OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003995890	32/35/26/351323526	LXBIFEVIBLOUGU-KVTDHHQDSA-N	0	163.173	AA	-2.967	3	Anodyne	high	AAAAHN	OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	world endogenous
OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003995890	32/35/20/351323520	LXBIFEVIBLOUGU-KVTDHHQDSA-N	1	163.173	AA	-2.967	0	Anodyne	ref	AAAARO	OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O	world endogenous
N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005157081	27/95/22/169279522	VDLOJRUTNRJDJO-ZYNSJIGGSA-N	0	193.199	AA	-3.477	3	Anodyne	high	AAAAHN	N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	in-vivo
N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005157081	27/95/20/169279520	VDLOJRUTNRJDJO-ZYNSJIGGSA-N	1	193.199	AA	-3.477	0	Anodyne	ref	AAAARO	[NH3+][C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O	in-vivo
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005413017	27/11/18/169271118	XPHOBMULWMGEBA-VZFHVOOUSA-N	0	175.184	AA	-2.671	3	Anodyne	high	AAAAHN	N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	in-vivo
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005413017	27/11/17/169271117	XPHOBMULWMGEBA-VZFHVOOUSA-N	1	175.184	AA	-2.671	0	Anodyne	ref	AAAARO	[NH3+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	in-vivo
N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005620508	28/07/77/169280777	MSWZFWKMSRAUBD-YDMGZANHSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	in-vitro
N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005620508	28/07/74/169280774	MSWZFWKMSRAUBD-YDMGZANHSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	in-vitro
N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005850992	27/82/19/169278219	GSQYAWMREAXBHF-UOYQFSTFSA-N	0	177.2	AA	-2.591	3	Anodyne	high	AAAAHN	N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-vitro
N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005850992	27/82/18/169278218	GSQYAWMREAXBHF-UOYQFSTFSA-N	1	177.2	AA	-2.591	0	Anodyne	ref	AAAARO	[NH3+][C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-vitro
OCCOCCN1CCNCC1	ZINC000019202477	38/76/31/351387631	FLNQAPQQAZVRDA-UHFFFAOYSA-N	1	174.244	AA	-1.099	0	Anodyne	ref	AAAARO	OCCOCCN1CC[NH2+]CC1	in-vitro