Nc1ncnc2[nH]cnc12	ZINC000000000882	31/04/70/169310470	GFFGJBXGBJISGV-UHFFFAOYSA-N	0	135.13	AB	-0.065	1	Anodyne	mid	ABAAMN	Nc1ncnc2[nH]cnc12	fda endogenous
Nc1ncnc2[nH]cnc12	ZINC000000000882	31/04/69/169310469	GFFGJBXGBJISGV-UHFFFAOYSA-N	0	135.13	AB	-0.065	0	Anodyne	ref	ABAARN	Nc1ncnc2nc[nH]c12	fda endogenous
Nc1nc(N)nc(NC2CC2)n1	ZINC000000001239	30/61/03/169306103	LVQDKIWDGQRHTE-UHFFFAOYSA-N	0	166.188	AB	-0.39	3	Anodyne	high	ABAAHN	Nc1nc(N)nc(NC2CC2)n1	world endogenous
Nc1nc(N)nc(NC2CC2)n1	ZINC000000001239	30/61/00/169306100	LVQDKIWDGQRHTE-UHFFFAOYSA-N	1	166.188	AB	-0.39	1	Anodyne	mid	ABAAMO	Nc1nc(N)[nH+]c(NC2CC2)n1	world endogenous
Nc1nc(N)nc(NC2CC2)n1	ZINC000000001239	30/60/99/169306099	LVQDKIWDGQRHTE-UHFFFAOYSA-N	1	166.188	AB	-0.39	0	Anodyne	ref	ABAARO	Nc1nc(NC2CC2)nc(N)[nH+]1	world endogenous
NCc1ccc(S(N)(=O)=O)cc1	ZINC000000001644	22/37/00/169223700	TYMRLRRVMHJFTF-UHFFFAOYSA-N	1	186.236	AB	-0.207	0	Anodyne	ref	ABAARO	NS(=O)(=O)c1ccc(C[NH3+])cc1	fda
CC(O)(CC(=O)O)CC(=O)O	ZINC000000001669	41/09/32/574410932	NPOAOTPXWNWTSH-UHFFFAOYSA-N	-2	162.141	AB	-0.313	0	Anodyne	ref	ABAARL	CC(O)(CC(=O)[O-])CC(=O)[O-]	in-man endogenous
[O-][n+]1cccc(CO)c1	ZINC000000001683	99/07/81/170990781	LQYJAVWWKTWWKN-UHFFFAOYSA-N	0	125.127	AB	-0.188	0	Anodyne	ref	ABAARN	[O-][n+]1cccc(CO)c1	world
Nc1ccc(S(N)(=O)=O)cc1	ZINC000000002101	29/35/25/169293525	FDDDEECHVMSUSB-UHFFFAOYSA-N	0	172.209	AB	-0.084	0	Anodyne	ref	ABAARN	Nc1ccc(S(N)(=O)=O)cc1	fda
C[N+](C)(C)NCCC(=O)O	ZINC000000003864	92/35/80/342923580	PVBQYTCFVWZSJK-UHFFFAOYSA-O	1	147.198	AB	-0.328	1	Bother	mid	ABBAMO	C[N+](C)(C)[NH2+]CCC(=O)[O-]	in-man
C[N+](C)(C)NCCC(=O)O	ZINC000000003864	92/35/79/342923579	PVBQYTCFVWZSJK-UHFFFAOYSA-O	0	147.198	AB	-0.328	0	Bother	ref	ABBARN	C[N+](C)(C)NCCC(=O)[O-]	in-man
NNC(=O)c1ccccn1	ZINC000000010573	17/67/82/560176782	BAQLNPIEFOYKNB-UHFFFAOYSA-N	0	137.142	AB	-0.315	0	Reactive	ref	ABGARN	NNC(=O)c1ccccn1	in-vitro
c1cnc(N2CCNCC2)nc1	ZINC000000066064	17/85/07/132178507	MRBFGEHILMYPTF-UHFFFAOYSA-N	0	164.212	AB	-0.114	3	Anodyne	high	ABAAHN	c1cnc(N2CCNCC2)nc1	world
c1cnc(N2CCNCC2)nc1	ZINC000000066064	17/85/06/132178506	MRBFGEHILMYPTF-UHFFFAOYSA-N	1	164.212	AB	-0.114	0	Anodyne	ref	ABAARO	c1cnc(N2CC[NH2+]CC2)nc1	world
NNC(=O)c1cccnc1	ZINC000000152498	17/73/79/560177379	KFUSANSHCADHNJ-UHFFFAOYSA-N	0	137.142	AB	-0.315	0	Reactive	ref	ABGARN	NNC(=O)c1cccnc1	in-vitro
NC(=O)c1ccc[n+]([O-])c1	ZINC000000152802	92/85/63/342928563	USSFUVKEHXDAPM-UHFFFAOYSA-N	0	138.126	AB	-0.581	0	Anodyne	ref	ABAARN	NC(=O)c1ccc[n+]([O-])c1	in-man endogenous
C[N+](C)(C)C[C@@H](O)CC(=O)O	ZINC000000154729	92/89/27/342928927	PHIQHXFUZVPYII-LURJTMIESA-O	0	162.209	AB	-0.472	0	Bother	ref	ABBARN	C[N+](C)(C)C[C@@H](O)CC(=O)[O-]	world metabolite
C[C@H](S)C(=O)NCC(=O)O	ZINC000000155905	58/80/41/168588041	YTGJWQPHMWSCST-VKHMYHEASA-N	-1	163.198	AB	-0.495	0	Mild	ref	ABEARM	C[C@H](S)C(=O)NCC(=O)[O-]	fda
Nc1ccccc1S(N)(=O)=O	ZINC000000163348	29/88/51/169298851	YAZSBRQTAHVVGE-UHFFFAOYSA-N	0	172.209	AB	-0.084	0	Anodyne	ref	ABAARN	Nc1ccccc1S(N)(=O)=O	in-vivo
NCCc1cnc[nH]1	ZINC000000388081	19/86/97/169198697	NTYJJOPFIAHURM-UHFFFAOYSA-N	2	111.148	AB	-0.089	2	Anodyne	low	ABAALP	[NH3+]CCc1c[nH]c[nH+]1	fda endogenous
NCCc1cnc[nH]1	ZINC000000388081	19/86/95/169198695	NTYJJOPFIAHURM-UHFFFAOYSA-N	2	111.148	AB	-0.089	2	Anodyne	low	ABAALP	[NH3+]CCc1c[nH+]c[nH]1	fda endogenous
NCCc1cnc[nH]1	ZINC000000388081	19/86/94/169198694	NTYJJOPFIAHURM-UHFFFAOYSA-N	1	111.148	AB	-0.089	0	Anodyne	ref	ABAARO	[NH3+]CCc1c[nH]cn1	fda endogenous
CC(=O)N[C@H](CS)C(=O)O	ZINC000000388237	41/09/99/574410999	PWKSKIMOESPYIA-SCSAIBSYSA-N	-1	163.198	AB	-0.494	0	Mild	ref	ABEARM	CC(=O)N[C@H](CS)C(=O)[O-]	in-man endogenous
CC(=O)NCCC(=O)O	ZINC000000399128	27/29/72/166272972	LJLLAWRMBZNPMO-UHFFFAOYSA-N	-1	131.131	AB	-0.403	0	Anodyne	ref	ABAARM	CC(=O)NCCC(=O)[O-]	in-vitro
O=C(O)CCC(=O)O	ZINC000000895030	94/14/61/342941461	KDYFGRWQOYBRFD-UHFFFAOYSA-N	-2	118.088	AB	-0.064	0	Anodyne	ref	ABAARL	O=C([O-])CCC(=O)[O-]	world endogenous
O=c1cc[nH]c(=O)[nH]1	ZINC000000895045	28/16/88/351281688	ISAKRJDGNUQOIC-UHFFFAOYSA-N	-1	112.088	AB	-0.937	3	Anodyne	high	ABAAHM	O=c1cc[nH]c(=O)[n-]1	in-man endogenous
O=c1cc[nH]c(=O)[nH]1	ZINC000000895045	28/16/71/351281671	ISAKRJDGNUQOIC-UHFFFAOYSA-N	0	112.088	AB	-0.937	0	Anodyne	ref	ABAARN	O=c1cc[nH]c(=O)[nH]1	in-man endogenous
O=C(O)CC[N+](=O)[O-]	ZINC000000895862	33/94/28/169339428	WBLZUCOIBUDNBV-UHFFFAOYSA-N	-1	119.076	AB	-0.262	0	Bother	ref	ABBARM	O=C([O-])CC[N+](=O)[O-]	in-man endogenous
Nc1nc(N)nc(Cl)n1	ZINC000000896288	30/56/68/169305668	FVFVNNKYKYZTJU-UHFFFAOYSA-N	0	145.553	AB	-0.311	0	Anodyne	ref	ABAARN	Nc1nc(N)nc(Cl)n1	in-vitro
Nc1nc(=O)[nH]cc1F	ZINC000000896546	30/50/37/169305037	XRECTZIEBJDKEO-UHFFFAOYSA-N	-1	129.094	AB	-0.509	3	Anodyne	high	ABAAHM	Nc1nc(=O)[n-]cc1F	fda biogenic
Nc1nc(=O)[nH]cc1F	ZINC000000896546	30/50/36/169305036	XRECTZIEBJDKEO-UHFFFAOYSA-N	0	129.094	AB	-0.509	0	Anodyne	ref	ABAARN	Nc1nc(=O)[nH]cc1F	fda biogenic
CN[C@H](CC(=O)O)C(=O)O	ZINC000000901012	05/14/95/168051495	HOKKHZGPKSLGJE-GSVOUGTGSA-N	-1	147.13	AB	-0.866	0	Anodyne	ref	ABAARM	C[NH2+][C@H](CC(=O)[O-])C(=O)[O-]	in-man
CCN1C(=O)C=CC1=O	ZINC000000901367	94/20/29/342942029	HDFGOPSGAURCEO-UHFFFAOYSA-N	0	125.127	AB	-0.069	0	Anodyne	ref	ABAARN	CCN1C(=O)C=CC1=O	in-vivo
O=C(O)[C@@H]1CSCN1	ZINC000000967473	34/91/26/169349126	DZLNHFMRPBPULJ-VKHMYHEASA-N	-1	133.172	AB	-0.266	1	Anodyne	mid	ABAAMM	O=C([O-])[C@@H]1CSCN1	world
O=C(O)[C@@H]1CSCN1	ZINC000000967473	34/91/25/169349125	DZLNHFMRPBPULJ-VKHMYHEASA-N	0	133.172	AB	-0.266	0	Anodyne	ref	ABAARN	O=C([O-])[C@@H]1CSC[NH2+]1	world
O=C(O)[C@H]1CSCN1	ZINC000000967474	35/41/02/169354102	DZLNHFMRPBPULJ-GSVOUGTGSA-N	-1	133.172	AB	-0.266	1	Anodyne	mid	ABAAMM	O=C([O-])[C@H]1CSCN1	world
O=C(O)[C@H]1CSCN1	ZINC000000967474	35/41/00/169354100	DZLNHFMRPBPULJ-GSVOUGTGSA-N	0	133.172	AB	-0.266	0	Anodyne	ref	ABAARN	O=C([O-])[C@H]1CSC[NH2+]1	world
O=[N+]([O-])C(Br)(CO)CO	ZINC000001088216	28/43/50/351284350	LVDKZNITIUWNER-UHFFFAOYSA-N	0	199.988	AB	-0.661	0	Bother	ref	ABBARN	O=[N+]([O-])C(Br)(CO)CO	in-man
O=C(O)c1cc(O)nc(O)n1	ZINC000001408068	35/63/20/169356320	PXQPEWDEAKTCGB-UHFFFAOYSA-N	-2	156.097	AB	-0.414	3	Anodyne	high	ABAAHL	O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	world endogenous
O=C(O)c1cc(O)nc(O)n1	ZINC000001408068	35/63/18/169356318	PXQPEWDEAKTCGB-UHFFFAOYSA-N	-1	156.097	AB	-0.414	0	Anodyne	ref	ABAARM	O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	world endogenous
Cc1cnc(C(=O)O)c[n+]1[O-]	ZINC000001481960	94/57/49/342945749	DJQOOSBJCLSSEY-UHFFFAOYSA-N	-1	154.125	AB	-0.278	0	Anodyne	ref	ABAARM	Cc1cnc(C(=O)[O-])c[n+]1[O-]	world
N[C@@H](CCC(=O)O)C(=O)O	ZINC000001482113	41/11/47/574411147	WHUUTDBJXJRKMK-VKHMYHEASA-N	-1	147.13	AB	-0.737	0	Anodyne	ref	ABAARM	[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	fda endogenous
N=C(N)NCCCC[C@H](N)C(=O)O	ZINC000001529320	13/80/68/169138068	QUOGESRFPZDMMT-YFKPBYRVSA-N	1	188.231	AB	-0.948	0	Anodyne	ref	ABAARO	NC(=[NH2+])NCCCC[C@H]([NH3+])C(=O)[O-]	in-man endogenous
NCCCS(=O)(=O)O	ZINC000001529636	18/48/26/169184826	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	0	139.176	AB	-0.777	0	Anodyne	ref	ABAARN	[NH3+]CCCS(=O)(=O)[O-]	investigational
N[C@@H](CSCC(=O)O)C(=O)O	ZINC000001529732	24/79/95/169247995	GBFLZEXEOZUWRN-VKHMYHEASA-N	-1	179.197	AB	-0.784	0	Anodyne	ref	ABAARM	[NH3+][C@@H](CSCC(=O)[O-])C(=O)[O-]	world endogenous
N#CCCN	ZINC000001530259	94/65/37/342946537	AGSPXMVUFBBBMO-UHFFFAOYSA-N	0	70.095	AB	-0.141	1	Mild	mid	ABEAMN	N#CCCN	in-man endogenous
N#CCCN	ZINC000001530259	94/65/34/342946534	AGSPXMVUFBBBMO-UHFFFAOYSA-N	1	70.095	AB	-0.141	0	Mild	ref	ABEARO	N#CCC[NH3+]	in-man endogenous
C[C@@H]1O[C@@H]1P(=O)(O)O	ZINC000001530427	28/63/29/351286329	YMDXZJFXQJVXBF-STHAYSLISA-N	-2	138.059	AB	-0.091	1	Mild	mid	ABEAML	C[C@@H]1O[C@@H]1P(=O)([O-])[O-]	fda metabolite
C[C@@H]1O[C@@H]1P(=O)(O)O	ZINC000001530427	28/63/27/351286327	YMDXZJFXQJVXBF-STHAYSLISA-N	-2	138.059	AB	-0.091	1	Mild	mid	ABEAML	C[C@@H]1O[C@@H]1[P@](=O)([O-])O	fda metabolite
C[C@@H]1O[C@@H]1P(=O)(O)O	ZINC000001530427	28/63/26/351286326	YMDXZJFXQJVXBF-STHAYSLISA-N	-1	138.059	AB	-0.091	0	Mild	ref	ABEARM	C[C@@H]1O[C@@H]1[P@@](=O)([O-])O	fda metabolite
CN(C)NC(=O)CCC(=O)O	ZINC000001532111	72/82/52/290728252	NOQGZXFMHARMLW-UHFFFAOYSA-N	-1	160.173	AB	-0.556	0	Reactive	ref	ABGARM	CN(C)NC(=O)CCC(=O)[O-]	in-vitro biogenic
NCCC[C@H](N)C(=O)O	ZINC000001532530	18/43/81/169184381	AHLPHDHHMVZTML-BYPYZUCNSA-N	1	132.163	AB	-0.863	0	Anodyne	ref	ABAARO	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	world endogenous
NCCCC(=O)O	ZINC000001532620	18/12/09/169181209	BTCSSZJGUNDROE-UHFFFAOYSA-N	0	103.121	AB	-0.19	0	Anodyne	ref	ABAARN	[NH3+]CCCC(=O)[O-]	world endogenous
NCCC[C@@H](N)C(=O)O	ZINC000001532678	18/52/73/169185273	AHLPHDHHMVZTML-SCSAIBSYSA-N	1	132.163	AB	-0.863	0	Anodyne	ref	ABAARO	[NH3+]CCC[C@@H]([NH3+])C(=O)[O-]	world endogenous
C[N+](C)(C)CC(=O)O	ZINC000001532728	69/22/76/168692276	KWIUHFFTVRNATP-UHFFFAOYSA-O	0	118.156	AB	-0.223	0	Mild	ref	ABEARN	C[N+](C)(C)CC(=O)[O-]	fda endogenous
CCNC(=O)CC[C@H](N)C(=O)O	ZINC000001532828	23/40/25/167234025	DATAGRPVKZEWHA-YFKPBYRVSA-N	0	174.2	AB	-0.685	0	Anodyne	ref	ABAARN	CCNC(=O)CC[C@H]([NH3+])C(=O)[O-]	investigational endogenous
CC[C@@H](C(N)=O)N1CCCC1=O	ZINC000001547851	28/69/97/351286997	HPHUVLMMVZITSG-LURJTMIESA-N	0	170.212	AB	-0.127	0	Anodyne	ref	ABAARN	CC[C@@H](C(N)=O)N1CCCC1=O	fda
CC(=O)NCCCS(=O)(=O)O	ZINC000001554588	27/30/10/166273010	AFCGFAGUEYAMAO-UHFFFAOYSA-N	-1	181.213	AB	-0.6	0	Anodyne	ref	ABAARM	CC(=O)NCCCS(=O)(=O)[O-]	fda
CC1=N[C@H](C(=O)O)CCN1	ZINC000001612568	95/19/26/342951926	WQXNXVUDBPYKBA-YFKPBYRVSA-N	0	142.158	AB	-0.149	0	Anodyne	ref	ABAARN	CC1=[NH+]CC[C@@H](C(=O)[O-])N1	in-vitro
N[C@@H](CSCCCO)C(=O)O	ZINC000001618869	24/75/96/169247596	KINWYTAUPKOPCQ-YFKPBYRVSA-N	0	179.241	AB	-0.486	0	Anodyne	ref	ABAARN	[NH3+][C@@H](CSCCCO)C(=O)[O-]	in-man
O=C1C(O)=C(O)C(=O)C(O)=C1O	ZINC000001665742	36/60/93/169366093	DGQOCLATAPFASR-UHFFFAOYSA-N	0	172.092	AB	-0.207	2	Mild	low	ABEALN	O=C1C(=O)C(=O)C(O)C(O)C1=O	in-man
O=C1NCCN1	ZINC000001666720	38/59/63/169385963	YAMHXTCMCPHKLN-UHFFFAOYSA-N	0	86.094	AB	-0.701	0	Anodyne	ref	ABAARN	O=C1NCCN1	in-vitro
OCCSCCO	ZINC000001693386	00/08/05/171000805	YODZTKMDCQEPHD-UHFFFAOYSA-N	0	122.189	AB	-0.296	0	Anodyne	ref	ABAARN	OCCSCCO	world endogenous
C[C@H]1O[C@@H]1P(=O)(O)O	ZINC000001722374	96/25/40/342962540	YMDXZJFXQJVXBF-PWNYCUMCSA-N	-2	138.059	AB	-0.091	1	Mild	mid	ABEAML	C[C@H]1O[C@@H]1P(=O)([O-])[O-]	in-man
C[C@H]1O[C@@H]1P(=O)(O)O	ZINC000001722374	96/25/38/342962538	YMDXZJFXQJVXBF-PWNYCUMCSA-N	-1	138.059	AB	-0.091	1	Mild	mid	ABEAMM	C[C@H]1O[C@@H]1[P@](=O)([O-])O	in-man
C[C@H]1O[C@@H]1P(=O)(O)O	ZINC000001722374	96/25/37/342962537	YMDXZJFXQJVXBF-PWNYCUMCSA-N	-1	138.059	AB	-0.091	0	Mild	ref	ABEARM	C[C@H]1O[C@@H]1[P@@](=O)([O-])O	in-man
C[C@@H]1O[C@H]1P(=O)(O)O	ZINC000001722375	29/77/01/351297701	YMDXZJFXQJVXBF-HRFVKAFMSA-N	-2	138.059	AB	-0.091	1	Mild	mid	ABEAML	C[C@@H]1O[C@H]1P(=O)([O-])[O-]	in-man metabolite
C[C@@H]1O[C@H]1P(=O)(O)O	ZINC000001722375	29/77/00/351297700	YMDXZJFXQJVXBF-HRFVKAFMSA-N	-1	138.059	AB	-0.091	1	Mild	mid	ABEAMM	C[C@@H]1O[C@H]1[P@](=O)([O-])O	in-man metabolite
C[C@@H]1O[C@H]1P(=O)(O)O	ZINC000001722375	29/76/96/351297696	YMDXZJFXQJVXBF-HRFVKAFMSA-N	-1	138.059	AB	-0.091	0	Mild	ref	ABEARM	C[C@@H]1O[C@H]1[P@@](=O)([O-])O	in-man metabolite
C[C@H]1O[C@H]1P(=O)(O)O	ZINC000001722376	96/24/08/342962408	YMDXZJFXQJVXBF-GBXIJSLDSA-N	-2	138.059	AB	-0.091	1	Mild	mid	ABEAML	C[C@H]1O[C@H]1P(=O)([O-])[O-]	in-man
C[C@H]1O[C@H]1P(=O)(O)O	ZINC000001722376	96/24/06/342962406	YMDXZJFXQJVXBF-GBXIJSLDSA-N	-1	138.059	AB	-0.091	1	Mild	mid	ABEAMM	C[C@H]1O[C@H]1[P@](=O)([O-])O	in-man
C[C@H]1O[C@H]1P(=O)(O)O	ZINC000001722376	96/24/04/342962404	YMDXZJFXQJVXBF-GBXIJSLDSA-N	-1	138.059	AB	-0.091	0	Mild	ref	ABEARM	C[C@H]1O[C@H]1[P@@](=O)([O-])O	in-man
CN[C@@H](CC(=O)O)C(=O)O	ZINC000001733908	03/72/07/168037207	HOKKHZGPKSLGJE-VKHMYHEASA-N	-1	147.13	AB	-0.866	0	Anodyne	ref	ABAARM	C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-]	in-vitro
OCCN1CCNC1=S	ZINC000001845520	30/04/12/351300412	AFEITPOSEVENMK-UHFFFAOYSA-N	0	146.215	AB	-0.831	0	Anodyne	ref	ABAARN	OCCN1CCNC1=S	in-vitro
O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	ZINC000001849963	00/26/28/171002628	GXEKYRXVRROBEV-FSIIMWSLSA-N	-2	186.163	AB	-0.051	0	Anodyne	ref	ABAARL	O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)[O-]	 
Cc1cncc(C(=O)O)[n+]1[O-]	ZINC000002005583	96/62/38/342966238	DNRXJHATQULEHC-UHFFFAOYSA-N	-1	154.125	AB	-0.278	0	Anodyne	ref	ABAARM	Cc1cncc(C(=O)[O-])[n+]1[O-]	in-vitro
CCNC(=O)CC[C@@H](N)C(=O)O	ZINC000002046330	23/47/27/167234727	DATAGRPVKZEWHA-RXMQYKEDSA-N	0	174.2	AB	-0.685	0	Anodyne	ref	ABAARN	CCNC(=O)CC[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	ZINC000002508150	28/66/77/375286677	GXEKYRXVRROBEV-GUCUJZIJSA-N	-2	186.163	AB	-0.051	0	Anodyne	ref	ABAARL	O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)[O-]	 
N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1	ZINC000002530680	28/11/75/169281175	YFYNOWXBIBKGHB-MHTLYPKNSA-N	-1	173.168	AB	-0.347	0	Anodyne	ref	ABAARM	[NH3+][C@]1(C(=O)[O-])CC[C@H](C(=O)[O-])C1	in-vitro
C[N+](C)(C)CCO	ZINC000003079337	69/18/00/168691800	OEYIOHPDSNJKLS-UHFFFAOYSA-N	1	104.173	AB	-0.315	0	Bother	ref	ABBARO	C[N+](C)(C)CCO	fda endogenous
C[N+](C)(C)C[C@H](O)CC(=O)O	ZINC000003079340	69/24/76/168692476	PHIQHXFUZVPYII-ZCFIWIBFSA-O	0	162.209	AB	-0.472	0	Bother	ref	ABBARN	C[N+](C)(C)C[C@H](O)CC(=O)[O-]	fda endogenous
CC(=O)N[C@@H](CS)C(=O)O	ZINC000003589203	27/94/36/166279436	PWKSKIMOESPYIA-BYPYZUCNSA-N	-1	163.198	AB	-0.494	0	Mild	ref	ABEARM	CC(=O)N[C@@H](CS)C(=O)[O-]	fda endogenous
O=C1CC[C@H](C(=O)O)N1	ZINC000003598262	37/53/44/169375344	ODHCTXKNWHHXJC-GSVOUGTGSA-N	-1	129.115	AB	-0.65	0	Anodyne	ref	ABAARM	O=C1CC[C@H](C(=O)[O-])N1	in-man endogenous
O=C1CC[C@@H](C(=O)O)N1	ZINC000003598263	00/95/05/171009505	ODHCTXKNWHHXJC-VKHMYHEASA-N	-1	129.115	AB	-0.65	0	Anodyne	ref	ABAARM	O=C1CC[C@@H](C(=O)[O-])N1	in-man endogenous
NCC(=O)CCC(=O)O	ZINC000003782550	01/03/33/171010333	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	-1	131.131	AB	-0.621	1	Anodyne	mid	ABAAMM	NCC(=O)CCC(=O)[O-]	fda endogenous
NCC(=O)CCC(=O)O	ZINC000003782550	01/03/31/171010331	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	0	131.131	AB	-0.621	0	Anodyne	ref	ABAARN	[NH3+]CC(=O)CCC(=O)[O-]	fda endogenous
NC(=O)CN1CCCC1=O	ZINC000003812874	15/06/41/169150641	GMZVRMREEHBGGF-UHFFFAOYSA-N	0	142.158	AB	-0.906	0	Anodyne	ref	ABAARN	NC(=O)CN1CCCC1=O	world
CC[C@H](C(N)=O)N1CCCC1=O	ZINC000003830990	98/48/19/342984819	HPHUVLMMVZITSG-ZCFIWIBFSA-N	0	170.212	AB	-0.127	0	Anodyne	ref	ABAARN	CC[C@H](C(N)=O)N1CCCC1=O	fda
O=S(=O)(O)CCS	ZINC000003831040	32/08/00/351320800	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	-1	142.201	AB	-0.196	0	Mild	ref	ABEARM	O=S(=O)([O-])CCS	fda endogenous
O=C(O)[C@@H](S)[C@H](S)C(=O)O	ZINC000003831474	34/61/07/169346107	ACTRVOBWPAIOHC-LWMBPPNESA-N	-2	182.222	AB	-0.248	0	Mild	ref	ABEARL	O=C([O-])[C@@H](S)[C@H](S)C(=O)[O-]	fda
O=C(O)[C@H](S)[C@H](S)C(=O)O	ZINC000003831475	35/06/72/169350672	ACTRVOBWPAIOHC-XIXRPRMCSA-N	-2	182.222	AB	-0.248	0	Mild	ref	ABEARL	O=C([O-])[C@H](S)[C@H](S)C(=O)[O-]	fda
O=C(O)[C@H](S)[C@@H](S)C(=O)O	ZINC000003831477	35/13/24/169351324	ACTRVOBWPAIOHC-JCYAYHJZSA-N	-2	182.222	AB	-0.248	0	Mild	ref	ABEARL	O=C([O-])[C@H](S)[C@@H](S)C(=O)[O-]	fda
C[C@@H](S)C(=O)NCC(=O)O	ZINC000003831551	32/10/91/351321091	YTGJWQPHMWSCST-GSVOUGTGSA-N	-1	163.198	AB	-0.495	0	Mild	ref	ABEARM	C[C@@H](S)C(=O)NCC(=O)[O-]	fda
COC(=O)/C=C/C(=O)OC	ZINC000003843378	07/84/69/168078469	LDCRTTXIJACKKU-ONEGZZNKSA-N	0	144.126	AB	-0.111	0	Anodyne	ref	ABAARN	COC(=O)/C=C/C(=O)OC	fda
N=C(O)c1nc[nH]c1N	ZINC000003861263	14/25/52/169142552	DVNYTAVYBRSTGK-UHFFFAOYSA-N	0	126.119	AB	-0.125	0	Anodyne	ref	ABAARN	NC(=O)c1[nH]cnc1N	in-man endogenous
O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	ZINC000003872447	01/02/24/171010224	GXEKYRXVRROBEV-FBXFSONDSA-N	-2	186.163	AB	-0.051	0	Anodyne	ref	ABAARL	O=C([O-])[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	in-vitro
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O	ZINC000003872448	01/03/88/171010388	GXEKYRXVRROBEV-JGWLITMVSA-N	-2	186.163	AB	-0.051	0	Anodyne	ref	ABAARL	O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)[O-]	in-vitro
O=C(O)c1nnc[nH]1	ZINC000004017405	01/11/62/171011162	LJVQHXICFCZRJN-UHFFFAOYSA-N	-1	113.076	AB	-0.497	0	Anodyne	ref	ABAARM	O=C([O-])c1nc[nH]n1	in-vitro
COC(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000004634894	10/85/61/168108561	BXRMEWOQUXOLDH-LURJTMIESA-N	2	169.184	AB	-0.548	2	Anodyne	low	ABAALP	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	in-vitro biogenic
COC(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000004634894	10/85/60/168108560	BXRMEWOQUXOLDH-LURJTMIESA-N	0	169.184	AB	-0.548	1	Anodyne	mid	ABAAMN	COC(=O)[C@@H](N)Cc1cnc[nH]1	in-vitro biogenic