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
N#Cc1cnc(O)[nH]c1=O	ZINC000000016356	12/83/91/169128391	HAUXRJCZDHHADG-UHFFFAOYSA-N	-1	137.098	AB	-0.653	0	Mild	ref	ABEARM	N#Cc1c[nH]c(=O)[n-]c1=O	 
Nc1ncnc2c1ncn2CCO	ZINC000000036416	30/98/14/169309814	VAQOTZQDXZDBJK-UHFFFAOYSA-N	0	179.183	AB	-0.599	0	Anodyne	ref	ABAARN	Nc1ncnc2c1ncn2CCO	in-vivo
Nc1nc(N)c2nc(CO)cnc2n1	ZINC000000039586	30/54/96/169305496	CYNARAWTVHQHDI-UHFFFAOYSA-N	0	192.182	AB	-0.924	0	Anodyne	ref	ABAARN	Nc1nc(N)c2nc(CO)cnc2n1	in-vitro
NNc1ccc(S(N)(=O)=O)cc1	ZINC000000152965	92/85/43/342928543	NBJSNAGTUCWQRO-UHFFFAOYSA-N	0	187.224	AB	-0.38	0	Anodyne	ref	ABAARN	NNc1ccc(S(N)(=O)=O)cc1	in-vivo
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
N#Cc1nc(N)[nH]c1C#N	ZINC000000154809	13/10/09/169131009	MLOXIXGLIZLPDP-UHFFFAOYSA-N	-1	133.114	AB	-0.265	3	Mild	high	ABEAHM	N#Cc1nc(N)[n-]c1C#N	 
N#Cc1nc(N)[nH]c1C#N	ZINC000000154809	13/10/07/169131007	MLOXIXGLIZLPDP-UHFFFAOYSA-N	0	133.114	AB	-0.265	0	Mild	ref	ABEARN	N#Cc1nc(N)[nH]c1C#N	 
COC(=O)[C@@H]1CNCCC1=O	ZINC000000155325	11/19/69/168111969	XBNGBGYWMXBQRX-RXMQYKEDSA-N	1	157.169	AB	-0.662	1	Anodyne	mid	ABAAMO	COC(=O)[C@@H]1C[NH2+]CCC1=O	 
COC(=O)[C@@H]1CNCCC1=O	ZINC000000155325	11/19/67/168111967	XBNGBGYWMXBQRX-RXMQYKEDSA-N	0	157.169	AB	-0.662	1	Anodyne	mid	ABAAMN	COC(=O)[C@@H]1CNCCC1=O	 
COC(=O)[C@@H]1CNCCC1=O	ZINC000000155325	11/19/65/168111965	XBNGBGYWMXBQRX-RXMQYKEDSA-N	1	157.169	AB	-0.662	0	Anodyne	ref	ABAARO	COC(=O)C1=C(O)CC[NH2+]C1	 
CC1(C)COC(=O)[C@H]1O	ZINC000000155362	92/89/20/342928920	SERHXTVXHNVDKA-SCSAIBSYSA-N	0	130.143	AB	-0.07	0	Anodyne	ref	ABAARN	CC1(C)COC(=O)[C@H]1O	in-man
CC1(C)C(=O)NC(=O)N1CO	ZINC000000156245	92/89/17/342928917	SIQZJFKTROUNPI-UHFFFAOYSA-N	0	158.157	AB	-0.733	0	Anodyne	ref	ABAARN	CC1(C)C(=O)NC(=O)N1CO	in-man endogenous
CCOC(=O)[C@@H]1CNCCC1=O	ZINC000000156544	35/35/83/167353583	RIOSMHYBRAQVHD-ZCFIWIBFSA-N	0	171.196	AB	-0.272	1	Anodyne	mid	ABAAMN	CCOC(=O)[C@@H]1CNCCC1=O	 
CCOC(=O)[C@@H]1CNCCC1=O	ZINC000000156544	35/35/78/167353578	RIOSMHYBRAQVHD-ZCFIWIBFSA-N	1	171.196	AB	-0.272	0	Anodyne	ref	ABAARO	CCOC(=O)C1=C(O)CC[NH2+]C1	 
C[N+]1([O-])CCOCC1	ZINC000000157080	21/49/12/171214912	LFTLOKWAGJYHHR-UHFFFAOYSA-N	0	117.148	AB	-0.039	0	Bother	ref	ABBARN	C[N+]1([O-])CCOCC1	in-vitro
CC[C@]1(C)NC(=O)NC1=O	ZINC000000160459	93/00/79/342930079	VSJRBQDMBFFHMC-LURJTMIESA-N	0	142.158	AB	-0.005	0	Anodyne	ref	ABAARN	CC[C@]1(C)NC(=O)NC1=O	 
CC[C@@]1(C)NC(=O)NC1=O	ZINC000000160461	58/17/41/167581741	VSJRBQDMBFFHMC-ZCFIWIBFSA-N	0	142.158	AB	-0.005	0	Anodyne	ref	ABAARN	CC[C@@]1(C)NC(=O)NC1=O	 
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
COC(=O)C[C@@H](C)O	ZINC000000164685	09/50/14/168095014	LDLDJEAVRNAEBW-SCSAIBSYSA-N	0	118.132	AB	-0.07	0	Anodyne	ref	ABAARN	COC(=O)C[C@@H](C)O	in-man endogenous
CC(=O)N1CSC[C@H]1C(=O)O	ZINC000000196207	26/57/72/166265772	WXTBYSIPOKXCPM-YFKPBYRVSA-N	-1	175.209	AB	-0.008	0	Anodyne	ref	ABAARM	CC(=O)N1CSC[C@H]1C(=O)[O-]	in-vitro
CC(=O)N1CSC[C@@H]1C(=O)O	ZINC000000196209	26/71/24/166267124	WXTBYSIPOKXCPM-RXMQYKEDSA-N	-1	175.209	AB	-0.008	0	Anodyne	ref	ABAARM	CC(=O)N1CSC[C@@H]1C(=O)[O-]	 
CC(C)Cn1c(N)cc(=O)n(C)c1=O	ZINC000000330399	93/31/88/342933188	LWFXPSLZADQSSL-UHFFFAOYSA-N	0	197.238	AB	-0.215	0	Anodyne	ref	ABAARN	CC(C)Cn1c(N)cc(=O)n(C)c1=O	in-vitro
Cc1cc[n+](C)cc1C(N)=O	ZINC000000331110	93/36/96/342933696	UFUZVBSTGVYYHO-UHFFFAOYSA-O	1	151.189	AB	-0.082	0	Anodyne	ref	ABAARO	Cc1cc[n+](C)cc1C(N)=O	 
CCN(CCO)CCO	ZINC000000388074	18/56/49/167185649	AKNUHUCEWALCOI-UHFFFAOYSA-N	0	133.191	AB	-0.707	3	Anodyne	high	ABAAHN	CCN(CCO)CCO	in-vitro
CCN(CCO)CCO	ZINC000000388074	18/56/46/167185646	AKNUHUCEWALCOI-UHFFFAOYSA-N	1	133.191	AB	-0.707	0	Anodyne	ref	ABAARO	CC[NH+](CCO)CCO	in-vitro
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
Cc1[nH]c(=O)[nH]c(=O)c1C	ZINC000000388411	93/59/86/342935986	PZVLJGKJIMBYNP-UHFFFAOYSA-N	0	140.142	AB	-0.32	0	Anodyne	ref	ABAARN	Cc1[nH]c(=O)[nH]c(=O)c1C	 
O[C@@H]1CCC[C@H]1O	ZINC000000388466	27/68/68/351276868	VCVOSERVUCJNPR-RFZPGFLSSA-N	0	102.133	AB	-0.108	0	Anodyne	ref	ABAARN	O[C@@H]1CCC[C@H]1O	 
C[C@@H](O)C#C[C@@H](C)O	ZINC000000388728	38/71/51/168387151	KDOWHHULNTXTNS-PHDIDXHHSA-N	0	114.144	AB	-0.249	0	Mild	ref	ABEARN	C[C@@H](O)C#C[C@@H](C)O	 
C[C@H](O)C#C[C@H](C)O	ZINC000000388729	57/23/07/168572307	KDOWHHULNTXTNS-WDSKDSINSA-N	0	114.144	AB	-0.249	0	Mild	ref	ABEARN	C[C@H](O)C#C[C@H](C)O	 
COC(=O)C[C@H](C)O	ZINC000000388770	09/67/79/168096779	LDLDJEAVRNAEBW-BYPYZUCNSA-N	0	118.132	AB	-0.07	0	Anodyne	ref	ABAARN	COC(=O)C[C@H](C)O	in-man endogenous
O=C1NC(=O)c2cnccc21	ZINC000000389518	38/46/11/169384611	SJSABZBUTDSWMJ-UHFFFAOYSA-N	-1	148.121	AB	-0.035	1	Anodyne	mid	ABAAMM	O=C1[N-]C(=O)c2cnccc21	 
O=C1NC(=O)c2cnccc21	ZINC000000389518	38/46/10/169384610	SJSABZBUTDSWMJ-UHFFFAOYSA-N	0	148.121	AB	-0.035	0	Anodyne	ref	ABAARN	O=C1NC(=O)c2cnccc21	 
O=C1C[C@@H]2[C@@H](C[C@H](O)[C@H]2CO)O1	ZINC000000389628	38/17/10/169381710	VYTZWRCSPHQSFX-ZTYPAOSTSA-N	0	172.18	AB	-0.709	0	Anodyne	ref	ABAARN	O=C1C[C@@H]2[C@@H](C[C@H](O)[C@H]2CO)O1	 
O=C1CC[C@@H](CO)O1	ZINC000000389636	99/49/18/170994918	NSISJFFVIMQBRN-BYPYZUCNSA-N	0	116.116	AB	-0.316	0	Anodyne	ref	ABAARN	O=C1CC[C@@H](CO)O1	 
CO[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000000389684	22/09/80/168220980	NVGJZDFWPSOTHM-KVQBGUIXSA-N	0	148.158	AB	-0.899	0	Anodyne	ref	ABAARN	CO[C@H]1C[C@H](O)[C@@H](CO)O1	in-vitro
C[C@@H]1OC(=O)[C@H](C)OC1=O	ZINC000000389770	27/75/73/351277573	JJTUDXZGHPGLLC-IMJSIDKUSA-N	0	144.126	AB	-0.137	0	Anodyne	ref	ABAARN	C[C@@H]1OC(=O)[C@H](C)OC1=O	in-man
C[C@H]1OC(=O)[C@@H](C)OC1=O	ZINC000000389773	93/63/45/342936345	JJTUDXZGHPGLLC-QWWZWVQMSA-N	0	144.126	AB	-0.137	0	Anodyne	ref	ABAARN	C[C@H]1OC(=O)[C@@H](C)OC1=O	in-man
O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1	ZINC000000391118	38/06/59/169380659	UKZDIMBDWHZXOK-FONMRSAGSA-N	-2	174.108	AB	-0.913	0	Anodyne	ref	ABAARL	O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	 
O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1	ZINC000000391119	38/04/98/169380498	UKZDIMBDWHZXOK-VVJJHMBFSA-N	-2	174.108	AB	-0.913	0	Anodyne	ref	ABAARL	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O1	 
O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1	ZINC000000391120	38/20/37/169382037	UKZDIMBDWHZXOK-OKKQSCSOSA-N	-2	174.108	AB	-0.913	0	Anodyne	ref	ABAARL	O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	 
O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1	ZINC000000391121	38/25/96/169382596	UKZDIMBDWHZXOK-ZAFYKAAXSA-N	-2	174.108	AB	-0.913	0	Anodyne	ref	ABAARL	O=C1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])O1	 
CCOC(=O)[C@@H](C)O	ZINC000000391792	34/67/65/167346765	LZCLXQDLBQLTDK-SCSAIBSYSA-N	0	118.132	AB	-0.07	0	Anodyne	ref	ABAARN	CCOC(=O)[C@@H](C)O	in-man endogenous
O=C1CC[C@@H](C(=O)O)O1	ZINC000000391838	93/68/32/342936832	QVADRSWDTZDDGR-VKHMYHEASA-N	-1	130.099	AB	-0.223	0	Anodyne	ref	ABAARM	O=C1CC[C@@H](C(=O)[O-])O1	in-man
NC(=O)[C@H]1CCCN1	ZINC000000391899	16/30/83/169163083	VLJNHYLEOZPXFW-SCSAIBSYSA-N	1	114.148	AB	-0.776	0	Anodyne	ref	ABAARO	NC(=O)[C@H]1CCC[NH2+]1	in-vitro
CN1C(=O)NC(=O)C1(C)C	ZINC000000393448	93/66/68/342936668	ZNYIPTYJBRGSSL-UHFFFAOYSA-N	0	142.158	AB	-0.053	0	Anodyne	ref	ABAARN	CN1C(=O)NC(=O)C1(C)C	in-vitro
CC(C)[C@@H]1NC(=O)NC1=O	ZINC000000393726	93/69/60/342936960	PBNUQCWZHRMSMS-BYPYZUCNSA-N	-1	142.158	AB	-0.15	3	Anodyne	high	ABAAHM	CC(C)[C@@H]1NC(=O)[N-]C1=O	 
CC(C)[C@@H]1NC(=O)NC1=O	ZINC000000393726	93/69/58/342936958	PBNUQCWZHRMSMS-BYPYZUCNSA-N	0	142.158	AB	-0.15	0	Anodyne	ref	ABAARN	CC(C)[C@@H]1NC(=O)NC1=O	 
CC(C)[C@H]1NC(=O)NC1=O	ZINC000000393727	93/71/86/342937186	PBNUQCWZHRMSMS-SCSAIBSYSA-N	-1	142.158	AB	-0.15	3	Anodyne	high	ABAAHM	CC(C)[C@H]1NC(=O)[N-]C1=O	 
CC(C)[C@H]1NC(=O)NC1=O	ZINC000000393727	93/71/82/342937182	PBNUQCWZHRMSMS-SCSAIBSYSA-N	0	142.158	AB	-0.15	0	Anodyne	ref	ABAARN	CC(C)[C@H]1NC(=O)NC1=O	 
N#Cc1cnn(CCO)c1N	ZINC000000399352	13/02/19/169130219	FOZZJAVSCUBGPM-UHFFFAOYSA-N	0	152.157	AB	-0.671	0	Mild	ref	ABEARN	N#Cc1cnn(CCO)c1N	 
CN1CC[C@@H](O)C1	ZINC000000404446	93/85/94/342938594	FLVFPAIGVBQGET-RXMQYKEDSA-N	1	101.149	AB	-0.317	1	Anodyne	mid	ABAAMO	C[N@H+]1CC[C@@H](O)C1	in-vitro
CN1CC[C@@H](O)C1	ZINC000000404446	93/85/93/342938593	FLVFPAIGVBQGET-RXMQYKEDSA-N	1	101.149	AB	-0.317	0	Anodyne	ref	ABAARO	C[N@@H+]1CC[C@@H](O)C1	in-vitro
CNC(C)(C)CO	ZINC000000405106	93/89/94/342938994	LHYBRZAQMRWQOJ-UHFFFAOYSA-N	1	103.165	AB	-0.023	0	Anodyne	ref	ABAARO	C[NH2+]C(C)(C)CO	 
CC(C)(C)[C@@H](O)[C@H](N)C(=O)O	ZINC000000405901	37/60/33/166376033	DREONSBNBZFXLW-WHFBIAKZSA-N	-1	161.201	AB	-0.195	3	Anodyne	high	ABABHM	CC(C)(C)[C@@H](O)[C@H](N)C(=O)[O-]	 
CC(C)(C)[C@@H](O)[C@H](N)C(=O)O	ZINC000000405901	37/60/31/166376031	DREONSBNBZFXLW-WHFBIAKZSA-N	0	161.201	AB	-0.195	0	Anodyne	ref	ABABRN	CC(C)(C)[C@@H](O)[C@H]([NH3+])C(=O)[O-]	 
CCN(CC)C[C@H](O)CO	ZINC000000407011	16/87/16/167168716	LTACQVCHVAUOKN-ZETCQYMHSA-N	1	147.218	AB	-0.319	0	Anodyne	ref	ABAARO	CC[NH+](CC)C[C@H](O)CO	 
CCN(CC)C[C@@H](O)CO	ZINC000000407012	16/68/87/167166887	LTACQVCHVAUOKN-SSDOTTSWSA-N	1	147.218	AB	-0.319	0	Anodyne	ref	ABAARO	CC[NH+](CC)C[C@@H](O)CO	 
O=C(NCO)c1cccnc1	ZINC000000409246	32/93/72/169329372	JRFKIOFLCXKVOT-UHFFFAOYSA-N	0	152.153	AB	-0.239	0	Anodyne	ref	ABAARN	O=C(NCO)c1cccnc1	in-man
O=C(O)CN1CCNC1=O	ZINC000000874399	34/04/24/169340424	SIAWJUIPAYPCEJ-UHFFFAOYSA-N	-1	144.13	AB	-0.904	0	Anodyne	ref	ABAARM	O=C([O-])CN1CCNC1=O	 
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
N[C@@H](CS)C(=O)O	ZINC000000895042	24/62/22/169246222	XUJNEKJLAYXESH-REOHCLBHSA-N	0	121.161	AB	-0.672	0	Mild	ref	ABEARN	[NH3+][C@@H](CS)C(=O)[O-]	fda endogenous
N[C@H](CCC(=O)O)C(=O)O	ZINC000000895124	26/55/47/169265547	WHUUTDBJXJRKMK-GSVOUGTGSA-N	-1	147.13	AB	-0.737	0	Anodyne	ref	ABAARM	[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	in-man endogenous
C[C@H](O)CO	ZINC000000895316	58/09/82/168580982	DNIAPMSPPWPWGF-VKHMYHEASA-N	0	76.095	AB	-0.641	0	Anodyne	ref	ABAARN	C[C@H](O)CO	fda endogenous
C[C@@H](O)CO	ZINC000000895318	39/61/81/168396181	DNIAPMSPPWPWGF-GSVOUGTGSA-N	0	76.095	AB	-0.641	0	Anodyne	ref	ABAARN	C[C@@H](O)CO	fda endogenous
N[C@H](CS)C(=O)O	ZINC000000895347	26/76/96/169267696	XUJNEKJLAYXESH-UWTATZPHSA-N	0	121.161	AB	-0.672	0	Mild	ref	ABEARN	[NH3+][C@H](CS)C(=O)[O-]	in-man endogenous
O=C(O)CCO	ZINC000000895452	33/86/25/169338625	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	-1	90.078	AB	-0.547	0	Anodyne	ref	ABAARM	O=C([O-])CCO	in-man endogenous
CN(C)CC(=O)O	ZINC000000895466	94/16/58/342941658	FFDGPVCHZBVARC-UHFFFAOYSA-N	0	103.121	AB	-0.367	0	Anodyne	ref	ABAARN	C[NH+](C)CC(=O)[O-]	in-man endogenous
C[C@@H](O)CC(=O)O	ZINC000000895486	39/02/45/168390245	WHBMMWSBFZVSSR-GSVOUGTGSA-N	-1	104.105	AB	-0.158	0	Anodyne	ref	ABAARM	C[C@@H](O)CC(=O)[O-]	in-man endogenous
Cc1ncc(CO)c(N)n1	ZINC000000895559	94/14/99/342941499	VUTBELPREDJDDH-UHFFFAOYSA-N	1	139.158	AB	-0.14	2	Anodyne	low	ABAALO	Cc1nc(N)c(CO)c[nH+]1	metabolite in-vivo
Cc1ncc(CO)c(N)n1	ZINC000000895559	94/14/94/342941494	VUTBELPREDJDDH-UHFFFAOYSA-N	0	139.158	AB	-0.14	0	Anodyne	ref	ABAARN	Cc1ncc(CO)c(N)n1	metabolite in-vivo
C#CC=O	ZINC000000895973	01/52/70/166015270	IJNJLGFTSIAHEA-UHFFFAOYSA-N	0	54.048	AB	-0.181	0	Mild	ref	ABEARN	C#CC=O	in-man endogenous
O=C(O)[C@H]1CCN1	ZINC000000897437	35/25/93/169352593	IADUEWIQBXOCDZ-GSVOUGTGSA-N	0	101.105	AB	-0.567	0	Anodyne	ref	ABAARN	O=C([O-])[C@H]1CC[NH2+]1	in-man endogenous
NC(=O)/C=C/C(=O)O	ZINC000000901052	14/62/95/169146295	FSQQTNAZHBEJLS-OWOJBTEDSA-N	-1	115.088	AB	-0.888	0	Anodyne	ref	ABAARM	NC(=O)/C=C/C(=O)[O-]	in-vitro
CC(C(=O)O)C(=O)O	ZINC000000901289	33/89/14/166338914	ZIYVHBGGAOATLY-UHFFFAOYSA-N	-1	118.088	AB	-0.208	2	Anodyne	low	ABAALM	CC(C(=O)[O-])C(=O)O	in-man endogenous
CC(C(=O)O)C(=O)O	ZINC000000901289	33/89/11/166338911	ZIYVHBGGAOATLY-UHFFFAOYSA-N	-2	118.088	AB	-0.208	0	Anodyne	ref	ABAARL	CC(C(=O)[O-])C(=O)[O-]	in-man endogenous
CN[C@@H](C)C(=O)O	ZINC000000901468	02/96/40/168029640	GDFAOVXKHJXLEI-VKHMYHEASA-N	0	103.121	AB	-0.321	0	Anodyne	ref	ABAARN	C[NH2+][C@@H](C)C(=O)[O-]	in-vitro
C[C@@H](O)[C@@H](C)O	ZINC000000901616	39/76/04/168397604	OWBTYPJTUOEWEK-QWWZWVQMSA-N	0	90.122	AB	-0.252	0	Anodyne	ref	ABAARN	C[C@@H](O)[C@@H](C)O	world endogenous
C[C@H](O)[C@H](C)O	ZINC000000901619	94/21/36/342942136	OWBTYPJTUOEWEK-IMJSIDKUSA-N	0	90.122	AB	-0.252	0	Anodyne	ref	ABAARN	C[C@H](O)[C@H](C)O	in-man endogenous
C[C@H](O)CC(=O)O	ZINC000000901665	94/20/74/342942074	WHBMMWSBFZVSSR-VKHMYHEASA-N	-1	104.105	AB	-0.158	0	Anodyne	ref	ABAARM	C[C@H](O)CC(=O)[O-]	in-man endogenous
O=C(O)C#CC(=O)O	ZINC000000901687	94/21/22/342942122	YTIVTFGABIZHHX-UHFFFAOYSA-N	-2	114.056	AB	-0.841	0	Mild	ref	ABEARL	O=C([O-])C#CC(=O)[O-]	in-vitro
O=C(O)[C@@H]1CSCCN1	ZINC000000901862	34/90/04/169349004	JOKIQGQOKXGHDV-BYPYZUCNSA-N	0	147.199	AB	-0.224	0	Anodyne	ref	ABAARN	O=C([O-])[C@@H]1CSCC[NH2+]1	in-man
C[P@](=O)(O)CC[C@H](N)C(=O)O	ZINC000000902209	94/20/66/342942066	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	-1	181.128	AB	-0.311	1	Anodyne	mid	ABAAMM	C[P@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-]	in-vitro metabolite
C[P@](=O)(O)CC[C@H](N)C(=O)O	ZINC000000902209	94/20/63/342942063	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	-1	181.128	AB	-0.311	0	Anodyne	ref	ABAARM	C[P@@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-]	in-vitro metabolite
C[P@](=O)(O)CC[C@@H](N)C(=O)O	ZINC000000902215	94/21/72/342942172	IAJOBQBIJHVGMQ-SCSAIBSYSA-N	-1	181.128	AB	-0.311	1	Anodyne	mid	ABAAMM	C[P@](=O)([O-])CC[C@@H]([NH3+])C(=O)[O-]	metabolite in-vivo
C[P@](=O)(O)CC[C@@H](N)C(=O)O	ZINC000000902215	94/21/70/342942170	IAJOBQBIJHVGMQ-SCSAIBSYSA-N	-1	181.128	AB	-0.311	0	Anodyne	ref	ABAARM	C[P@@](=O)([O-])CC[C@@H]([NH3+])C(=O)[O-]	metabolite in-vivo
Nc1ncnc(N)c1N	ZINC000000967361	30/96/60/169309660	MPNBXFXEMHPGTK-UHFFFAOYSA-N	0	125.135	AB	-0.777	1	Anodyne	mid	ABAAMN	Nc1ncnc(N)c1N	in-vitro
Nc1ncnc(N)c1N	ZINC000000967361	30/96/58/169309658	MPNBXFXEMHPGTK-UHFFFAOYSA-N	1	125.135	AB	-0.777	0	Anodyne	ref	ABAARO	Nc1nc[nH+]c(N)c1N	in-vitro
Nc1nonc1C(=O)O	ZINC000000967421	31/23/71/169312371	YOXIXLVJYMCCIB-UHFFFAOYSA-N	-1	129.075	AB	-0.65	0	Anodyne	ref	ABAARM	Nc1nonc1C(=O)[O-]	 
CC1(C)O[C@H]2C(=O)O[C@H](CO)[C@H]2O1	ZINC000001081162	94/36/00/342943600	NHHKFJCWLPPNCN-HSUXUTPPSA-N	0	188.179	AB	-0.576	0	Anodyne	ref	ABAARN	CC1(C)O[C@H]2C(=O)O[C@H](CO)[C@H]2O1	in-vitro
COC(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000001085585	09/87/79/168098779	XBISXCYXLGZZFH-UHFFFAOYSA-N	0	186.127	AB	-0.641	0	Bother	ref	ABBARN	COC(=O)Cn1cnc([N+](=O)[O-])n1	 
O=C(O)c1cnon1	ZINC000001295964	36/06/87/169360687	JBLHCUQCDKBPGY-UHFFFAOYSA-N	-1	114.06	AB	-0.232	0	Anodyne	ref	ABAARM	O=C([O-])c1cnon1	 
COC(=O)c1cc(C(=O)OC)[nH]n1	ZINC000001398262	12/70/31/168127031	SIPQVJNEQSWAOK-UHFFFAOYSA-N	0	184.151	AB	-0.017	2	Anodyne	low	ABAALN	COC(=O)c1cc(C(=O)OC)[nH]n1	 
COC(=O)c1cc(C(=O)OC)[nH]n1	ZINC000001398262	12/70/28/168127028	SIPQVJNEQSWAOK-UHFFFAOYSA-N	-1	184.151	AB	-0.017	0	Anodyne	ref	ABAARM	COC(=O)c1cc(C(=O)OC)[n-]n1	 
NNc1cnccn1	ZINC000001402333	23/88/38/169238838	IVRLZJDPKUSDCF-UHFFFAOYSA-N	1	110.12	AB	-0.238	2	Anodyne	low	ABAALO	NNc1cncc[nH+]1	 
NNc1cnccn1	ZINC000001402333	23/88/37/169238837	IVRLZJDPKUSDCF-UHFFFAOYSA-N	0	110.12	AB	-0.238	1	Anodyne	mid	ABAAMN	NN=c1cncc[nH]1