CC(=O)N[C@H](CC(N)=O)C(=O)O	ZINC000000135376	41/09/44/574410944	HXFOXFJUNFFYMO-SCSAIBSYSA-N	-1	174.156	AA	-1.549	0	Anodyne	ref	AAAARM	CC(=O)N[C@H](CC(N)=O)C(=O)[O-]	in-vitro endogenous
Cn1c(=O)cc(N)[nH]c1=O	ZINC000000330400	02/97/57/169029757	JGAVPFNFAUWIJY-UHFFFAOYSA-N	0	141.13	AA	-1.344	0	Anodyne	ref	AAAARN	Cn1c(=O)cc(N)[nH]c1=O	in-vitro
CC(=O)N[C@@H](C)C(N)=O	ZINC000000399492	27/83/15/166278315	DVOVBGJJSFSOPZ-VKHMYHEASA-N	0	130.147	AA	-1.004	0	Anodyne	ref	AAAARN	CC(=O)N[C@@H](C)C(N)=O	 
N[C@@H](CC(=O)O)C(=O)O	ZINC000000895032	24/36/51/169243651	CKLJMWTZIZZHCS-REOHCLBHSA-N	-1	133.103	AA	-1.127	0	Anodyne	ref	AAAARM	[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]	fda endogenous
N[C@@H](CO)C(=O)O	ZINC000000895034	24/45/45/169244545	MTCFGRXMJLQNBG-REOHCLBHSA-N	-1	105.093	AA	-1.609	3	Anodyne	high	AAAAHM	N[C@@H](CO)C(=O)[O-]	fda endogenous
N[C@@H](CO)C(=O)O	ZINC000000895034	24/45/44/169244544	MTCFGRXMJLQNBG-REOHCLBHSA-N	0	105.093	AA	-1.609	0	Anodyne	ref	AAAARN	[NH3+][C@@H](CO)C(=O)[O-]	fda endogenous
O=C(O)C[C@H](O)C(=O)O	ZINC000000895074	34/34/03/169343403	BJEPYKJPYRNKOW-REOHCLBHSA-N	-2	134.087	AA	-1.093	0	Anodyne	ref	AAAARL	O=C([O-])C[C@H](O)C(=O)[O-]	investigational endogenous
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
C[C@@H](O)[C@H](N)C(=O)O	ZINC000000895103	39/89/44/168398944	AYFVYJQAPQTCCC-GBXIJSLDSA-N	0	119.12	AA	-1.221	0	Anodyne	ref	AAAARN	C[C@@H](O)[C@H]([NH3+])C(=O)[O-]	fda endogenous
OC[C@@H](O)C(O)[C@H](O)CO	ZINC000000895205	43/17/51/169431751	HEBKCHPVOIAQTA-QWWZWVQMSA-N	0	152.146	AA	-2.946	0	Anodyne	ref	AAAARN	OC[C@@H](O)C(O)[C@H](O)CO	in-man endogenous
OC[C@H](O)C(O)[C@@H](O)CO	ZINC000000895208	28/23/57/351282357	HEBKCHPVOIAQTA-IMJSIDKUSA-N	0	152.146	AA	-2.946	0	Anodyne	ref	AAAARN	OC[C@H](O)C(O)[C@@H](O)CO	in-man endogenous
N[C@H](CC(=O)O)C(=O)O	ZINC000000895218	26/40/86/169264086	CKLJMWTZIZZHCS-UWTATZPHSA-N	-1	133.103	AA	-1.127	0	Anodyne	ref	AAAARM	[NH3+][C@H](CC(=O)[O-])C(=O)[O-]	in-man endogenous
O=C(O)C[C@@H](O)C(=O)O	ZINC000000895264	34/16/91/169341691	BJEPYKJPYRNKOW-UWTATZPHSA-N	-2	134.087	AA	-1.093	0	Anodyne	ref	AAAARL	O=C([O-])C[C@@H](O)C(=O)[O-]	investigational endogenous
N[C@H](CO)C(=O)O	ZINC000000895342	26/53/37/169265337	MTCFGRXMJLQNBG-UWTATZPHSA-N	-1	105.093	AA	-1.609	3	Anodyne	high	AAAAHM	N[C@H](CO)C(=O)[O-]	in-man endogenous
N[C@H](CO)C(=O)O	ZINC000000895342	26/53/35/169265335	MTCFGRXMJLQNBG-UWTATZPHSA-N	0	105.093	AA	-1.609	0	Anodyne	ref	AAAARN	[NH3+][C@H](CO)C(=O)[O-]	in-man endogenous
O=C(O)[C@H]1C[C@@H](O)CN1	ZINC000000895455	35/39/92/169353992	PMMYEEVYMWASQN-QWWZWVQMSA-N	0	131.131	AA	-1.206	0	Anodyne	ref	AAAARN	O=C([O-])[C@H]1C[C@@H](O)C[NH2+]1	in-man endogenous
O=C(O)[C@H]1C[C@H](O)CN1	ZINC000000895457	35/42/74/169354274	PMMYEEVYMWASQN-IUYQGCFVSA-N	0	131.131	AA	-1.206	0	Anodyne	ref	AAAARN	O=C([O-])[C@H]1C[C@H](O)C[NH2+]1	fda 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=C(O)[C@@H]1C[C@H](O)CN1	ZINC000000901736	34/95/73/169349573	PMMYEEVYMWASQN-IMJSIDKUSA-N	0	131.131	AA	-1.206	0	Anodyne	ref	AAAARN	O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	fda endogenous
O=C(O)[C@@H]1C[C@@H](O)CN1	ZINC000000901791	34/85/74/169348574	PMMYEEVYMWASQN-DMTCNVIQSA-N	0	131.131	AA	-1.206	0	Anodyne	ref	AAAARN	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1	fda endogenous
NC[C@@H](O)CC(=O)O	ZINC000000901808	20/30/07/169203007	YQGDEPYYFWUPGO-VKHMYHEASA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	[NH3+]C[C@@H](O)CC(=O)[O-]	world
NC[C@H](O)CC(=O)O	ZINC000000901811	21/30/62/169213062	YQGDEPYYFWUPGO-GSVOUGTGSA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	[NH3+]C[C@H](O)CC(=O)[O-]	world
CC(N)(CO)CO	ZINC000000967755	94/24/85/342942485	UXFQFBNBSPQBJW-UHFFFAOYSA-N	1	105.137	AA	-1.312	0	Anodyne	ref	AAAARO	CC([NH3+])(CO)CO	in-vitro metabolite
CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	ZINC000001041345	22/05/65/168220565	ZBDGHWFPLXXWRD-AZGQCCRYSA-N	0	164.157	AA	-1.928	0	Anodyne	ref	AAAARN	CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	in-vitro
NC(=O)C[C@@H](N)C(=O)O	ZINC000001529313	15/29/79/169152979	DCXYFEDJOCDNAF-UWTATZPHSA-N	-1	132.119	AA	-1.726	3	Anodyne	high	AAAAHM	NC(=O)C[C@@H](N)C(=O)[O-]	in-man endogenous
NC(=O)C[C@@H](N)C(=O)O	ZINC000001529313	15/29/78/169152978	DCXYFEDJOCDNAF-UWTATZPHSA-N	0	132.119	AA	-1.726	0	Anodyne	ref	AAAARN	NC(=O)C[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000001532049	32/22/06/169322206	BJHIKXHVCXFQLS-UYFOZJQFSA-N	0	180.156	AA	-3.377	0	Anodyne	ref	AAAARN	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	in-man metabolite
N=C(N)NCCC[C@H](N)C(=O)O	ZINC000001532525	13/81/35/169138135	ODKSFYDXXFIFQN-BYPYZUCNSA-N	1	174.204	AA	-1.338	0	Anodyne	ref	AAAARO	NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]	fda endogenous
NC(=O)CC[C@H](N)C(=O)O	ZINC000001532526	14/95/09/169149509	ZDXPYRJPNDTMRX-VKHMYHEASA-N	0	146.146	AA	-1.336	0	Anodyne	ref	AAAARN	NC(=O)CC[C@H]([NH3+])C(=O)[O-]	fda endogenous
NC(=O)C[C@H](N)C(=O)O	ZINC000001532556	15/32/09/169153209	DCXYFEDJOCDNAF-REOHCLBHSA-N	-1	132.119	AA	-1.726	3	Anodyne	high	AAAAHM	NC(=O)C[C@H](N)C(=O)[O-]	world endogenous
NC(=O)C[C@H](N)C(=O)O	ZINC000001532556	15/32/07/169153207	DCXYFEDJOCDNAF-REOHCLBHSA-N	0	132.119	AA	-1.726	0	Anodyne	ref	AAAARN	NC(=O)C[C@H]([NH3+])C(=O)[O-]	world endogenous
NC(=O)CC[C@@H](N)C(=O)O	ZINC000001532609	14/98/20/169149820	ZDXPYRJPNDTMRX-GSVOUGTGSA-N	0	146.146	AA	-1.336	0	Anodyne	ref	AAAARN	NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
NC(=O)NCCC[C@H](N)C(=O)O	ZINC000001532614	15/76/04/169157604	RHGKLRLOHDJJDR-BYPYZUCNSA-N	0	175.188	AA	-1.153	0	Anodyne	ref	AAAARN	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	world endogenous
N=C(N)NCCC[C@@H](N)C(=O)O	ZINC000001532749	13/80/56/169138056	ODKSFYDXXFIFQN-SCSAIBSYSA-N	1	174.204	AA	-1.338	0	Anodyne	ref	AAAARO	NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
C[C@@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001532807	35/85/13/168358513	DEFJQIDDEAULHB-QWWZWVQMSA-N	-1	160.173	AA	-1.077	3	Anodyne	high	AAAAHM	C[C@@H](N)C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
C[C@@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001532807	35/85/10/168358510	DEFJQIDDEAULHB-QWWZWVQMSA-N	0	160.173	AA	-1.077	0	Anodyne	ref	AAAARN	C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
CNCC(N)=O	ZINC000001555345	94/70/29/342947029	CBBFWSMELCDMPZ-UHFFFAOYSA-N	0	88.11	AA	-1.309	3	Anodyne	high	AAAAHN	CNCC(N)=O	 
CNCC(N)=O	ZINC000001555345	94/70/28/342947028	CBBFWSMELCDMPZ-UHFFFAOYSA-N	1	88.11	AA	-1.309	0	Anodyne	ref	AAAARO	C[NH2+]CC(N)=O	 
O=C(O)CNC(=O)[C@H]1CCCN1	ZINC000001569723	34/15/10/169341510	RNKSNIBMTUYWSH-RXMQYKEDSA-N	0	172.184	AA	-1.061	0	Anodyne	ref	AAAARN	O=C([O-])CNC(=O)[C@H]1CCC[NH2+]1	in-man endogenous
C[C@@H](N)C(=O)NCC(=O)O	ZINC000001575492	35/74/66/168357466	CXISPYVYMQWFLE-GSVOUGTGSA-N	-1	146.146	AA	-1.466	3	Anodyne	high	AAAAHM	C[C@@H](N)C(=O)NCC(=O)[O-]	in-man endogenous
C[C@@H](N)C(=O)NCC(=O)O	ZINC000001575492	35/74/63/168357463	CXISPYVYMQWFLE-GSVOUGTGSA-N	0	146.146	AA	-1.466	0	Anodyne	ref	AAAARN	C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000001575493	94/84/10/342948410	DEFJQIDDEAULHB-IMJSIDKUSA-N	-1	160.173	AA	-1.077	3	Anodyne	high	AAAAHM	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000001575493	94/84/08/342948408	DEFJQIDDEAULHB-IMJSIDKUSA-N	0	160.173	AA	-1.077	0	Anodyne	ref	AAAARN	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
C[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575494	94/85/44/342948544	DEFJQIDDEAULHB-DMTCNVIQSA-N	-1	160.173	AA	-1.077	3	Anodyne	high	AAAAHM	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	in-man endogenous
C[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575494	94/85/42/342948542	DEFJQIDDEAULHB-DMTCNVIQSA-N	0	160.173	AA	-1.077	0	Anodyne	ref	AAAARN	C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001575495	94/83/84/342948384	DEFJQIDDEAULHB-IUYQGCFVSA-N	-1	160.173	AA	-1.077	3	Anodyne	high	AAAAHM	C[C@H](N)C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001575495	94/83/82/342948382	DEFJQIDDEAULHB-IUYQGCFVSA-N	0	160.173	AA	-1.077	0	Anodyne	ref	AAAARN	C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
NCC(=O)N1C[C@H](O)C[C@H]1C(=O)O	ZINC000001575497	17/50/34/169175034	ZJQXGJBINIMBOY-UHNVWZDZSA-N	-1	188.183	AA	-2.008	3	Anodyne	high	AAAAHM	NCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	in-man endogenous
NCC(=O)N1C[C@H](O)C[C@H]1C(=O)O	ZINC000001575497	17/50/31/169175031	ZJQXGJBINIMBOY-UHNVWZDZSA-N	0	188.183	AA	-2.008	0	Anodyne	ref	AAAARN	[NH3+]CC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	in-man endogenous
NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O	ZINC000001575499	17/48/27/169174827	ZJQXGJBINIMBOY-WHFBIAKZSA-N	-1	188.183	AA	-2.008	3	Anodyne	high	AAABHM	NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	in-man endogenous
NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O	ZINC000001575499	17/48/20/169174820	ZJQXGJBINIMBOY-WHFBIAKZSA-N	0	188.183	AA	-2.008	0	Anodyne	ref	AAABRN	[NH3+]CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	in-man endogenous
NCCC(=O)NCC(=O)O	ZINC000001575546	28/82/31/351288231	QDHYJVJAGQLHBA-UHFFFAOYSA-N	0	146.146	AA	-1.464	0	Anodyne	ref	AAAARN	[NH3+]CCC(=O)NCC(=O)[O-]	in-vitro
O=C(O)CNC(CO)(CO)CO	ZINC000001587260	34/12/26/169341226	SEQKRHFRPICQDD-UHFFFAOYSA-N	-1	179.172	AA	-2.624	1	Anodyne	mid	AAAAMM	O=C([O-])CNC(CO)(CO)CO	in-vitro
O=C(O)CNC(CO)(CO)CO	ZINC000001587260	34/12/23/169341223	SEQKRHFRPICQDD-UHFFFAOYSA-N	0	179.172	AA	-2.624	0	Anodyne	ref	AAAARN	O=C([O-])C[NH2+]C(CO)(CO)CO	in-vitro
CCOC(=O)CNC(=O)CN	ZINC000001594572	33/28/10/167332810	LFAVEINQLWIXRA-UHFFFAOYSA-N	0	160.173	AA	-1.376	3	Anodyne	high	AAAAHN	CCOC(=O)CNC(=O)CN	 
CCOC(=O)CNC(=O)CN	ZINC000001594572	33/28/07/167332807	LFAVEINQLWIXRA-UHFFFAOYSA-N	1	160.173	AA	-1.376	0	Anodyne	ref	AAAARO	CCOC(=O)CNC(=O)C[NH3+]	 
C[C@@H](N)C(N)=O	ZINC000001603249	36/12/39/168361239	HQMLIDZJXVVKCW-UWTATZPHSA-N	0	88.11	AA	-1.181	3	Anodyne	high	AAAAHN	C[C@@H](N)C(N)=O	in-vitro
C[C@@H](N)C(N)=O	ZINC000001603249	36/12/35/168361235	HQMLIDZJXVVKCW-UWTATZPHSA-N	1	88.11	AA	-1.181	0	Anodyne	ref	AAAARO	C[C@@H]([NH3+])C(N)=O	in-vitro
O=C1NC(=O)[C@H](CO)N1	ZINC000001603599	95/15/95/342951595	CBRIRBXLTFAPOM-REOHCLBHSA-N	-1	130.103	AA	-1.813	3	Anodyne	high	AAAAHM	O=C1[N-]C(=O)[C@H](CO)N1	 
O=C1NC(=O)[C@H](CO)N1	ZINC000001603599	95/15/93/342951593	CBRIRBXLTFAPOM-REOHCLBHSA-N	0	130.103	AA	-1.813	0	Anodyne	ref	AAAARN	O=C1NC(=O)[C@H](CO)N1	 
C[C@@H](O)[C@H](NC(=O)CN)C(=O)O	ZINC000001605652	39/90/46/168399046	OLIFSFOFKGKIRH-WUJLRWPWSA-N	-1	176.172	AA	-2.105	3	Anodyne	high	AAAAHM	C[C@@H](O)[C@H](NC(=O)CN)C(=O)[O-]	in-man endogenous
C[C@@H](O)[C@H](NC(=O)CN)C(=O)O	ZINC000001605652	39/90/45/168399045	OLIFSFOFKGKIRH-WUJLRWPWSA-N	0	176.172	AA	-2.105	0	Anodyne	ref	AAAARN	C[C@@H](O)[C@H](NC(=O)C[NH3+])C(=O)[O-]	in-man endogenous
O=C1N=C(O)N[C@@H](O)[C@H]1F	ZINC000001607175	95/20/44/342952044	AWONXBGDFDRWRH-NCGGTJAESA-N	0	148.093	AA	-1.313	0	Anodyne	ref	AAAARN	O=C1NC(=O)[C@H](F)[C@H](O)N1	in-vitro
O=C1NC(=O)[C@@H](F)[C@@H](O)N1	ZINC000001607176	95/19/07/342951907	AWONXBGDFDRWRH-NHYDCYSISA-N	0	148.093	AA	-1.518	0	Anodyne	ref	AAAARN	O=C1NC(=O)[C@@H](F)[C@@H](O)N1	in-vitro
NCC(=O)N[C@@H](CO)C(=O)O	ZINC000001635605	95/33/75/342953375	BCCRXDTUTZHDEU-VKHMYHEASA-N	-1	162.145	AA	-2.493	3	Anodyne	high	AAAAHM	NCC(=O)N[C@@H](CO)C(=O)[O-]	in-man endogenous
NCC(=O)N[C@@H](CO)C(=O)O	ZINC000001635605	95/33/73/342953373	BCCRXDTUTZHDEU-VKHMYHEASA-N	-1	162.145	AA	-2.493	0	Anodyne	ref	AAAARM	[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	in-man endogenous
NCC(=O)NCCC(=O)O	ZINC000001637970	17/47/20/169174720	YOKCETMQAPIAGM-UHFFFAOYSA-N	-1	146.146	AA	-1.464	3	Anodyne	high	AAAAHM	NCC(=O)NCCC(=O)[O-]	 
NCC(=O)NCCC(=O)O	ZINC000001637970	17/47/18/169174718	YOKCETMQAPIAGM-UHFFFAOYSA-N	0	146.146	AA	-1.464	0	Anodyne	ref	AAAARN	[NH3+]CC(=O)NCCC(=O)[O-]	 
NC(=O)CNCCS(=O)(=O)O	ZINC000001659811	15/05/16/169150516	DBXNUXBLKRLWFA-UHFFFAOYSA-N	-1	182.201	AA	-2.051	3	Anodyne	high	AAAAHM	NC(=O)CNCCS(=O)(=O)[O-]	in-vitro
NC(=O)CNCCS(=O)(=O)O	ZINC000001659811	15/05/14/169150514	DBXNUXBLKRLWFA-UHFFFAOYSA-N	0	182.201	AA	-2.051	0	Anodyne	ref	AAAARN	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	in-vitro
O=C(O)c1[nH]c(=O)[nH]c(=O)c1F	ZINC000001663959	95/52/38/342955238	SEHFUALWMUWDKS-UHFFFAOYSA-N	-1	174.087	AA	-1.1	1	Anodyne	mid	AAAAMM	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F	in-vivo
O=C(O)c1[nH]c(=O)[nH]c(=O)c1F	ZINC000001663959	95/52/37/342955237	SEHFUALWMUWDKS-UHFFFAOYSA-N	-2	174.087	AA	-1.1	0	Anodyne	ref	AAAARL	O=C([O-])c1[nH]c(=O)[n-]c(=O)c1F	in-vivo
NCC(=O)NCC(=O)NCC(=O)O	ZINC000001678871	17/55/87/169175587	XKUKSGPZAADMRA-UHFFFAOYSA-N	-1	189.171	AA	-2.738	1	Anodyne	mid	AAAAMM	NCC(=O)NCC(=O)NCC(=O)[O-]	in-man endogenous
NCC(=O)NCC(=O)NCC(=O)O	ZINC000001678871	17/55/84/169175584	XKUKSGPZAADMRA-UHFFFAOYSA-N	0	189.171	AA	-2.738	0	Anodyne	ref	AAAARN	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-]	in-man endogenous
O=C(O)CN(CCO)CCO	ZINC000001683490	34/02/94/169340294	FSVCELGFZIQNCK-UHFFFAOYSA-N	-1	163.173	AA	-1.642	1	Anodyne	mid	AAAAMM	O=C([O-])CN(CCO)CCO	in-man endogenous
O=C(O)CN(CCO)CCO	ZINC000001683490	34/02/92/169340292	FSVCELGFZIQNCK-UHFFFAOYSA-N	0	163.173	AA	-1.642	0	Anodyne	ref	AAAARN	O=C([O-])C[NH+](CCO)CCO	in-man endogenous
Nc1cc(N)[nH]c(=O)n1	ZINC000001690281	28/81/29/169288129	OKSVBJJXPDBPKN-UHFFFAOYSA-N	0	126.119	AA	-1.066	0	Anodyne	ref	AAAARN	Nc1cc(N)[nH]c(=O)n1	 
CS(=O)(=O)CC[C@H](N)C(=O)O	ZINC000001691392	29/16/36/168291636	UCUNFLYVYCGDHP-BYPYZUCNSA-N	-1	181.213	AA	-1.167	3	Anodyne	high	AAAAHM	CS(=O)(=O)CC[C@H](N)C(=O)[O-]	in-vivo
CS(=O)(=O)CC[C@H](N)C(=O)O	ZINC000001691392	29/16/34/168291634	UCUNFLYVYCGDHP-BYPYZUCNSA-N	0	181.213	AA	-1.167	0	Anodyne	ref	AAAARN	CS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-]	in-vivo
O=CC[C@H](O)[C@H](O)CO	ZINC000001702656	39/73/61/169397361	ASJSAQIRZKANQN-CRCLSJGQSA-N	0	134.131	AA	-1.71	0	Mild	ref	AAEARN	O=CC[C@H](O)[C@H](O)CO	in-vitro metabolite
NCC(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000001708196	17/51/47/169175147	SCCPDJAQCXWPTF-VKHMYHEASA-N	-2	190.155	AA	-2.011	3	Anodyne	high	AAAAHL	NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	in-man endogenous
NCC(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000001708196	17/51/44/169175144	SCCPDJAQCXWPTF-VKHMYHEASA-N	-1	190.155	AA	-2.011	0	Anodyne	ref	AAAARM	[NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	in-man endogenous
COC(=O)C[C@H](N)C(=O)O	ZINC000001708458	09/70/35/168097035	SBRYFUVVWOMLLP-VKHMYHEASA-N	-1	147.13	AA	-1.039	3	Anodyne	high	AAAAHM	COC(=O)C[C@H](N)C(=O)[O-]	 
COC(=O)C[C@H](N)C(=O)O	ZINC000001708458	09/70/33/168097033	SBRYFUVVWOMLLP-VKHMYHEASA-N	0	147.13	AA	-1.039	0	Anodyne	ref	AAAARN	COC(=O)C[C@H]([NH3+])C(=O)[O-]	 
COC(=O)[C@@H](N)CC(=O)O	ZINC000001709620	10/67/87/168106787	SWWBMHIMADRNIK-VKHMYHEASA-N	-1	147.13	AA	-1.039	1	Anodyne	mid	AAAAMM	COC(=O)[C@@H](N)CC(=O)[O-]	 
COC(=O)[C@@H](N)CC(=O)O	ZINC000001709620	10/67/85/168106785	SWWBMHIMADRNIK-VKHMYHEASA-N	0	147.13	AA	-1.039	0	Anodyne	ref	AAAARN	COC(=O)[C@@H]([NH3+])CC(=O)[O-]	 
CC(=O)NCC(=O)NCC(=O)O	ZINC000001721185	27/02/17/166270217	ZCASHLUDUSAKNN-UHFFFAOYSA-N	-1	174.156	AA	-1.677	0	Anodyne	ref	AAAARM	CC(=O)NCC(=O)NCC(=O)[O-]	 
C[C@H](NC(=O)CN)C(=O)O	ZINC000001730665	41/14/81/574411481	VPZXBVLAVMBEQI-VKHMYHEASA-N	-1	146.146	AA	-1.466	3	Anodyne	high	AAAAHM	C[C@H](NC(=O)CN)C(=O)[O-]	in-vitro endogenous
C[C@H](NC(=O)CN)C(=O)O	ZINC000001730665	41/14/80/574411480	VPZXBVLAVMBEQI-VKHMYHEASA-N	0	146.146	AA	-1.466	0	Anodyne	ref	AAAARN	C[C@H](NC(=O)C[NH3+])C(=O)[O-]	in-vitro endogenous
CC(=O)N[C@H](CCC(N)=O)C(=O)O	ZINC000001731762	28/30/92/166283092	KSMRODHGGIIXDV-RXMQYKEDSA-N	-1	188.183	AA	-1.159	0	Anodyne	ref	AAAARM	CC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	in-man endogenous
N=C(N)NCCC[C@H](N)C(N)=O	ZINC000001737947	13/77/73/169137773	ULEBESPCVWBNIF-BYPYZUCNSA-N	1	173.22	AA	-1.938	3	Anodyne	high	AAAAHO	NC(=[NH2+])NCCC[C@H](N)C(N)=O	in-vivo
N=C(N)NCCC[C@H](N)C(N)=O	ZINC000001737947	13/77/70/169137770	ULEBESPCVWBNIF-BYPYZUCNSA-N	2	173.22	AA	-1.938	0	Anodyne	ref	AAAARP	NC(=[NH2+])NCCC[C@H]([NH3+])C(N)=O	in-vivo
CN(CC(=O)O)C(=O)CN	ZINC000001742265	96/35/18/342963518	VYAMLSCELQQRAE-UHFFFAOYSA-N	-1	146.146	AA	-1.512	3	Anodyne	high	AAAAHM	CN(CC(=O)[O-])C(=O)CN	in-vitro
CN(CC(=O)O)C(=O)CN	ZINC000001742265	96/35/13/342963513	VYAMLSCELQQRAE-UHFFFAOYSA-N	0	146.146	AA	-1.512	0	Anodyne	ref	AAAARN	CN(CC(=O)[O-])C(=O)C[NH3+]	in-vitro
C[C@H](O)[C@@H](N)C(=O)O	ZINC000001747073	41/15/07/574411507	AYFVYJQAPQTCCC-STHAYSLISA-N	0	119.12	AA	-1.221	0	Anodyne	ref	AAAARN	C[C@H](O)[C@@H]([NH3+])C(=O)[O-]	in-vitro endogenous
NC(=O)N[C@H]1NC(=O)NC1=O	ZINC000001843029	15/94/60/169159460	POJWUDADGALRAB-SFOWXEAESA-N	-1	158.117	AA	-2.18	1	Anodyne	mid	AAAAMM	NC(=O)N[C@H]1NC(=O)[N-]C1=O	in-man endogenous
NC(=O)N[C@H]1NC(=O)NC1=O	ZINC000001843029	15/94/58/169159458	POJWUDADGALRAB-SFOWXEAESA-N	0	158.117	AA	-2.18	0	Anodyne	ref	AAAARN	NC(=O)N[C@H]1NC(=O)NC1=O	in-man endogenous
NC(=O)N[C@@H]1NC(=O)NC1=O	ZINC000001843030	15/77/69/169157769	POJWUDADGALRAB-PVQJCKRUSA-N	-1	158.117	AA	-2.18	1	Anodyne	mid	AAAAMM	NC(=O)N[C@@H]1NC(=O)[N-]C1=O	in-man endogenous
NC(=O)N[C@@H]1NC(=O)NC1=O	ZINC000001843030	15/77/67/169157767	POJWUDADGALRAB-PVQJCKRUSA-N	0	158.117	AA	-2.18	0	Anodyne	ref	AAAARN	NC(=O)N[C@@H]1NC(=O)NC1=O	in-man endogenous