O=C1OCc2c1[nH]c(=O)[nH]c2=O	ZINC000000031381	39/22/01/169392201	MFHLWNMYHQMDMV-UHFFFAOYSA-N	-1	168.108	AA	-1.266	3	Anodyne	high	AAAAHM	O=C1OCc2c1[n-]c(=O)[nH]c2=O	 
O=C1OCc2c1[nH]c(=O)[nH]c2=O	ZINC000000031381	39/21/99/169392199	MFHLWNMYHQMDMV-UHFFFAOYSA-N	-1	168.108	AA	-1.266	3	Anodyne	high	AAAAHM	O=C1OCc2c1[nH]c(=O)[n-]c2=O	 
O=C1OCc2c1[nH]c(=O)[nH]c2=O	ZINC000000031381	39/21/97/169392197	MFHLWNMYHQMDMV-UHFFFAOYSA-N	0	168.108	AA	-1.266	0	Anodyne	ref	AAAARN	O=C1OCc2c1[nH]c(=O)[nH]c2=O	 
Cn1c(N)c(N)c(=O)n(C)c1=O	ZINC000000039529	03/26/52/169032652	BGQNOPFTJROKJE-UHFFFAOYSA-N	0	170.172	AA	-1.752	0	Anodyne	ref	AAAARN	Cn1c(N)c(N)c(=O)n(C)c1=O	in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1CO	ZINC000000049143	92/48/72/342924872	XBAVGYMDOXCWQU-UHFFFAOYSA-N	-1	156.141	AA	-1.136	3	Anodyne	high	AAAAHM	Cc1[nH]c(=O)[n-]c(=O)c1CO	in-man endogenous
Cc1[nH]c(=O)[nH]c(=O)c1CO	ZINC000000049143	92/48/69/342924869	XBAVGYMDOXCWQU-UHFFFAOYSA-N	-1	156.141	AA	-1.136	0	Anodyne	ref	AAAARM	Cc1[nH]c(=O)[nH]c(=O)c1CO	in-man endogenous
O=C1C[C@@H](N2CCOCC2)C(=O)N1	ZINC000000079111	38/05/92/169380592	UYDKOSYWGWXDRQ-ZCFIWIBFSA-N	0	184.195	AA	-1.266	0	Anodyne	ref	AAAARN	O=C1C[C@@H](N2CCOCC2)C(=O)N1	 
CC(=O)N[C@@H](C#N)C(N)=O	ZINC000000139965	27/87/58/166278758	AYEWMEZOBFGNOD-BYPYZUCNSA-N	0	141.13	AA	-1.5	0	Mild	ref	AAEARN	CC(=O)N[C@@H](C#N)C(N)=O	 
CC(=O)N[C@H](C#N)C(N)=O	ZINC000000139966	28/07/23/166280723	AYEWMEZOBFGNOD-SCSAIBSYSA-N	0	141.13	AA	-1.5	0	Mild	ref	AAEARN	CC(=O)N[C@H](C#N)C(N)=O	 
Cn1c(N)c(C=O)c(=O)n(C)c1=O	ZINC000000164342	03/34/15/169033415	LGXGZORRPBTMAO-UHFFFAOYSA-N	0	183.167	AA	-1.521	0	Anodyne	ref	AAAARN	Cn1c(N)c(C=O)c(=O)n(C)c1=O	 
O[C@@H]1C[C@@H](O)[C@@H](O)CO1	ZINC000000164941	27/25/10/351272510	ZVQAVWAHRUNNPG-WISUUJSJSA-N	0	134.131	AA	-1.553	0	Anodyne	ref	AAAARN	O[C@@H]1C[C@@H](O)[C@@H](O)CO1	in-vitro
Cn1c(NN)cc(=O)n(C)c1=O	ZINC000000247607	03/56/86/169035686	HZJOVZZMDMNJJT-UHFFFAOYSA-N	0	170.172	AA	-1.63	0	Anodyne	ref	AAAARN	Cn1c(NN)cc(=O)n(C)c1=O	 
Nc1nc(=O)[nH]cc1CO	ZINC000000399529	30/45/50/169304550	RYVNIFSIEDRLSJ-UHFFFAOYSA-N	0	141.13	AA	-1.156	0	Anodyne	ref	AAAARN	Nc1nc(=O)[nH]cc1CO	in-vitro biogenic
COC(=O)c1cc(=O)[nH]c(=O)[nH]1	ZINC000000403536	12/70/06/168127006	UUTDWTOZAWFKFW-UHFFFAOYSA-N	-1	170.124	AA	-1.15	3	Anodyne	high	AAAAHM	COC(=O)c1cc(=O)[n-]c(=O)[nH]1	in-vitro
COC(=O)c1cc(=O)[nH]c(=O)[nH]1	ZINC000000403536	12/70/04/168127004	UUTDWTOZAWFKFW-UHFFFAOYSA-N	0	170.124	AA	-1.15	0	Anodyne	ref	AAAARN	COC(=O)c1cc(=O)[nH]c(=O)[nH]1	in-vitro
O=C(O)Cn1ccc(=O)[nH]c1=O	ZINC000000518398	34/49/29/169344929	ZFNQFXDDQAEAFI-UHFFFAOYSA-N	-1	170.124	AA	-1.379	0	Anodyne	ref	AAAARM	O=C([O-])Cn1ccc(=O)[nH]c1=O	 
NC(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000000895230	15/81/98/169158198	HLKXYZVTANABHZ-REOHCLBHSA-N	-2	176.128	AA	-1.417	0	Anodyne	ref	AAAARL	NC(=O)N[C@@H](CC(=O)[O-])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
O=C(O)c1c[nH]c(=O)[nH]c1=O	ZINC000000901606	35/60/01/169356001	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	-2	156.097	AA	-1.239	3	Anodyne	high	AAAAHL	O=C([O-])c1c[nH]c(=O)[n-]c1=O	in-vitro
O=C(O)c1c[nH]c(=O)[nH]c1=O	ZINC000000901606	35/59/99/169355999	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	-1	156.097	AA	-1.239	0	Anodyne	ref	AAAARM	O=C([O-])c1c[nH]c(=O)[nH]c1=O	in-vitro
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
O=C(O)C[C@H]1NC(=O)NC1=O	ZINC000000901817	34/35/03/169343503	DQQLZADYSWBCOX-UWTATZPHSA-N	-2	158.113	AA	-1.331	3	Anodyne	high	AAAAHL	O=C([O-])C[C@H]1NC(=O)[N-]C1=O	in-vitro
O=C(O)C[C@H]1NC(=O)NC1=O	ZINC000000901817	34/35/02/169343502	DQQLZADYSWBCOX-UWTATZPHSA-N	-1	158.113	AA	-1.331	0	Anodyne	ref	AAAARM	O=C([O-])C[C@H]1NC(=O)NC1=O	in-vitro
NC(=O)CC(=O)O	ZINC000000901948	14/83/96/169148396	CGJMROBVSBIBKP-UHFFFAOYSA-N	-1	103.077	AA	-1.054	0	Anodyne	ref	AAAARM	NC(=O)CC(=O)[O-]	in-vivo
Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O	ZINC000000967242	04/37/86/169043786	SDLBIQNBDPOOPJ-UHFFFAOYSA-N	0	185.139	AA	-1.008	0	Bother	ref	AABARN	Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O	 
Nc1n[nH]c(-c2n[nH]c(N)n2)n1	ZINC000001063069	30/34/56/169303456	SHHKWIJFVUHKCA-UHFFFAOYSA-N	0	166.148	AA	-1.246	0	Anodyne	ref	AAAARN	Nc1n[nH]c(-c2nc(N)n[nH]2)n1	 
O=C(O)C[C@@H]1NC(=O)NC1=O	ZINC000001081234	94/34/97/342943497	DQQLZADYSWBCOX-REOHCLBHSA-N	-2	158.113	AA	-1.331	3	Anodyne	high	AAAAHL	O=C([O-])C[C@@H]1NC(=O)[N-]C1=O	in-vitro
O=C(O)C[C@@H]1NC(=O)NC1=O	ZINC000001081234	94/34/95/342943495	DQQLZADYSWBCOX-REOHCLBHSA-N	-1	158.113	AA	-1.331	0	Anodyne	ref	AAAARM	O=C([O-])C[C@@H]1NC(=O)NC1=O	in-vitro
NC[C@@H]1CNCCO1	ZINC000001296004	21/01/03/169210103	OXYALYJRWGRVAM-RXMQYKEDSA-N	2	116.164	AA	-1.067	1	Anodyne	mid	AAAAMP	[NH3+]C[C@@H]1C[NH2+]CCO1	 
NC[C@@H]1CNCCO1	ZINC000001296004	21/01/01/169210101	OXYALYJRWGRVAM-RXMQYKEDSA-N	1	116.164	AA	-1.067	0	Anodyne	ref	AAAARO	[NH3+]C[C@@H]1CNCCO1	 
COC(=O)[C@H]1CNNC(=O)C1	ZINC000001400437	12/25/51/168122551	DLDWDQWZWAVSJB-SCSAIBSYSA-N	0	158.157	AA	-1.2	0	Anodyne	ref	AAAARN	COC(=O)[C@H]1CNNC(=O)C1	 
Cn1c(=O)cc(C(=O)O)[nH]c1=O	ZINC000001401803	02/98/07/169029807	OEGWVZNGNUHUQP-UHFFFAOYSA-N	-1	170.124	AA	-1.228	0	Anodyne	ref	AAAARM	Cn1c(=O)cc(C(=O)[O-])[nH]c1=O	in-vitro biogenic
Cn1nnc2c(C(N)=O)ncn2c1=O	ZINC000001482184	06/99/43/169069943	BPEGJWRSRHCHSN-UHFFFAOYSA-N	0	194.154	AA	-2.078	0	Anodyne	ref	AAAARN	Cn1nnc2c(C(N)=O)ncn2c1=O	fda
CN1C(=O)NC(=O)C1=O	ZINC000001532166	94/66/02/342946602	MJJCZWPYKMGQHU-UHFFFAOYSA-N	0	128.087	AA	-1.305	2	Anodyne	low	AAAALN	CN1C(=O)NC(=O)C1=O	in-vitro
CN1C(=O)NC(=O)C1=O	ZINC000001532166	94/66/01/342946601	MJJCZWPYKMGQHU-UHFFFAOYSA-N	-1	128.087	AA	-1.305	0	Anodyne	ref	AAAARM	CN1C(=O)[N-]C(=O)C1=O	in-vitro
N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O	ZINC000001532712	24/44/35/169244435	GMKMEZVLHJARHF-WHFBIAKZSA-N	0	190.199	AA	-1.019	0	Anodyne	ref	AAAARN	[NH3+][C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	in-man metabolite
N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O	ZINC000001532722	24/49/36/169244936	GMKMEZVLHJARHF-SYDPRGILSA-N	0	190.199	AA	-1.019	0	Anodyne	ref	AAAARN	[NH3+][C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	in-vitro biogenic
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
NC[C@@H](O)CC[C@H](N)C(=O)O	ZINC000001532890	20/36/17/169203617	YSMODUONRAFBET-WHFBIAKZSA-N	1	162.189	AA	-1.502	0	Anodyne	ref	AAAARO	[NH3+]C[C@@H](O)CC[C@H]([NH3+])C(=O)[O-]	in-vitro metabolite
C[C@H](O)CNCCO	ZINC000001556607	94/69/76/342946976	GBAXGHVGQJHFQL-YFKPBYRVSA-N	1	119.164	AA	-1.051	0	Anodyne	ref	AAAARO	C[C@H](O)C[NH2+]CCO	 
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
N=C(N)NC[C@@H](N)C(=O)O	ZINC000001576365	13/75/90/169137590	XNBJHKABANTVCP-UWTATZPHSA-N	1	146.15	AA	-2.119	2	Anodyne	low	AAAALO	NC(=[NH2+])NC[C@@H]([NH3+])C(=O)[O-]	in-vitro
N=C(N)NC[C@@H](N)C(=O)O	ZINC000001576365	13/75/89/169137589	XNBJHKABANTVCP-UWTATZPHSA-N	0	146.15	AA	-2.119	0	Anodyne	ref	AAAARN	NC(=[NH2+])NC[C@@H](N)C(=O)[O-]	in-vitro
NCCCN(CCO)CCO	ZINC000001586448	18/29/27/169182927	FKJVYOFPTRGCSP-UHFFFAOYSA-N	1	162.233	AA	-1.378	1	Anodyne	mid	AAAAMO	[NH3+]CCCN(CCO)CCO	 
NCCCN(CCO)CCO	ZINC000001586448	18/29/26/169182926	FKJVYOFPTRGCSP-UHFFFAOYSA-N	2	162.233	AA	-1.378	0	Anodyne	ref	AAAARP	[NH3+]CCC[NH+](CCO)CCO	 
O=c1[nH]cc(CCO)c(=O)[nH]1	ZINC000001607198	29/03/06/351290306	WVOOACKBYPVACH-UHFFFAOYSA-N	-1	156.141	AA	-1.402	3	Anodyne	high	AAAAHM	O=c1[n-]c(=O)c(CCO)c[nH]1	 
O=c1[nH]cc(CCO)c(=O)[nH]1	ZINC000001607198	29/03/02/351290302	WVOOACKBYPVACH-UHFFFAOYSA-N	-1	156.141	AA	-1.402	0	Anodyne	ref	AAAARM	O=c1[nH]cc(CCO)c(=O)[nH]1	 
O=C1COCC(=O)N1	ZINC000001622465	37/94/78/169379478	MXAJVDHGJCYEKL-UHFFFAOYSA-N	0	115.088	AA	-1.341	0	Anodyne	ref	AAAARN	O=C1COCC(=O)N1	 
NC(=O)N[C@H](CC(=O)O)C(=O)O	ZINC000001655440	41/13/59/574411359	HLKXYZVTANABHZ-UWTATZPHSA-N	-2	176.128	AA	-1.417	0	Anodyne	ref	AAAARL	NC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	in-vitro endogenous
Nc1[nH]c(=O)[nH]c(=O)c1N	ZINC000001666585	95/55/99/342955599	BBTNLADSUVOPPN-UHFFFAOYSA-N	-1	142.118	AA	-1.772	3	Anodyne	high	AAAAHM	Nc1[nH]c(=O)[n-]c(=O)c1N	in-vivo
Nc1[nH]c(=O)[nH]c(=O)c1N	ZINC000001666585	95/55/98/342955598	BBTNLADSUVOPPN-UHFFFAOYSA-N	0	142.118	AA	-1.772	0	Anodyne	ref	AAAARN	Nc1[nH]c(=O)[nH]c(=O)c1N	in-vivo
N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O	ZINC000001677289	26/53/62/169265362	GMKMEZVLHJARHF-RFZPGFLSSA-N	0	190.199	AA	-1.019	0	Anodyne	ref	AAAARN	[NH3+][C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	in-vitro biogenic
O=C(CC(=O)NCCO)NCCO	ZINC000001681182	31/69/01/169316901	SDCNWGGKMFFYDP-UHFFFAOYSA-N	0	190.199	AA	-2.406	0	Anodyne	ref	AAAARN	O=C(CC(=O)NCCO)NCCO	 
NNC(=O)[C@@H](O)[C@H](O)C(=O)NN	ZINC000001688743	18/38/60/560183860	MDJZGXRFYKPSIM-LWMBPPNESA-N	0	178.148	AA	-4.312	0	Reactive	ref	AAGARN	NNC(=O)[C@@H](O)[C@H](O)C(=O)NN	in-vitro
NNC(=O)[C@H](O)[C@@H](O)C(=O)NN	ZINC000001688746	18/38/14/560183814	MDJZGXRFYKPSIM-JCYAYHJZSA-N	0	178.148	AA	-4.312	0	Reactive	ref	AAGARN	NNC(=O)[C@H](O)[C@@H](O)C(=O)NN	in-vitro
Cn1c(N)c(N)c(=O)[nH]c1=O	ZINC000001691240	03/38/27/169033827	PSIJQVXIJHUQPJ-UHFFFAOYSA-N	0	156.145	AA	-1.762	0	Anodyne	ref	AAAARN	Cn1c(N)c(N)c(=O)[nH]c1=O	 
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
C[C@H](O)C(=O)NCCO	ZINC000001712677	96/12/15/342961215	RZCHTMXTKQHYDT-BYPYZUCNSA-N	0	133.147	AA	-1.524	0	Anodyne	ref	AAAARN	C[C@H](O)C(=O)NCCO	in-man endogenous
CNC(=O)CO	ZINC000001712878	96/12/61/342961261	WFAFGNCZWMJZCK-UHFFFAOYSA-N	0	89.094	AA	-1.275	0	Anodyne	ref	AAAARN	CNC(=O)CO	 
NC[C@@H](O)CC[C@@H](N)C(=O)O	ZINC000001719889	20/39/92/169203992	YSMODUONRAFBET-CRCLSJGQSA-N	1	162.189	AA	-1.502	0	Anodyne	ref	AAAARO	[NH3+]C[C@@H](O)CC[C@@H]([NH3+])C(=O)[O-]	in-vitro metabolite
NC[C@H](O)CC[C@H](N)C(=O)O	ZINC000001719890	21/28/76/169212876	YSMODUONRAFBET-UHNVWZDZSA-N	1	162.189	AA	-1.502	0	Anodyne	ref	AAAARO	[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-]	in-man endogenous
NC[C@H](O)CC[C@@H](N)C(=O)O	ZINC000001719891	21/32/50/169213250	YSMODUONRAFBET-RFZPGFLSSA-N	1	162.189	AA	-1.502	0	Anodyne	ref	AAAARO	[NH3+]C[C@H](O)CC[C@@H]([NH3+])C(=O)[O-]	in-vitro metabolite
O=C(O)CNCCO	ZINC000001733659	34/09/18/169340918	FOUZISDNESEYLX-UHFFFAOYSA-N	0	119.12	AA	-1.347	0	Anodyne	ref	AAAARN	O=C([O-])C[NH2+]CCO	in-vitro
CS(=O)(=O)CC[C@@H](N)C(=O)O	ZINC000001845663	29/23/40/168292340	UCUNFLYVYCGDHP-SCSAIBSYSA-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	ZINC000001845663	29/23/36/168292336	UCUNFLYVYCGDHP-SCSAIBSYSA-N	0	181.213	AA	-1.167	0	Anodyne	ref	AAAARN	CS(=O)(=O)CC[C@@H]([NH3+])C(=O)[O-]	in-vivo
Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O	ZINC000001861052	22/14/01/171221401	HWCXJKLFOSBVLH-UHFFFAOYSA-N	-2	171.112	AA	-1.656	3	Anodyne	high	AAAAHL	Nc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O	in-vitro
Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O	ZINC000001861052	22/13/98/171221398	HWCXJKLFOSBVLH-UHFFFAOYSA-N	-1	171.112	AA	-1.656	0	Anodyne	ref	AAAARM	Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	in-vitro
COCCn1c(N)cc(=O)[nH]c1=O	ZINC000001913487	17/75/47/168177547	YZEWEIJSLLACIN-UHFFFAOYSA-N	0	185.183	AA	-1.235	0	Anodyne	ref	AAAARN	COCCn1c(N)cc(=O)[nH]c1=O	 
C[C@@H](O)CNCCO	ZINC000002035190	39/32/78/168393278	GBAXGHVGQJHFQL-RXMQYKEDSA-N	1	119.164	AA	-1.051	0	Anodyne	ref	AAAARO	C[C@@H](O)C[NH2+]CCO	 
NNC1=NCCCN1	ZINC000002169333	23/69/71/169236971	VEBLDPFXTFBZMX-UHFFFAOYSA-N	1	114.152	AA	-1.201	2	Anodyne	low	AAAALO	N[NH+]=C1NCCCN1	 
NNC1=NCCCN1	ZINC000002169333	23/69/69/169236969	VEBLDPFXTFBZMX-UHFFFAOYSA-N	0	114.152	AA	-1.201	0	Anodyne	ref	AAAARN	N=NC1NCCCN1	 
CS(=O)(=O)NCC(=O)O	ZINC000002170201	29/38/63/168293863	LTZMAQOKPJMBRZ-UHFFFAOYSA-N	-1	153.159	AA	-1.38	0	Anodyne	ref	AAAARM	CS(=O)(=O)NCC(=O)[O-]	 
Cn1c(C(=O)O)cc(=O)n(C)c1=O	ZINC000002172610	03/12/34/169031234	ZXDYFTWNWCMEOS-UHFFFAOYSA-N	-1	184.151	AA	-1.218	0	Anodyne	ref	AAAARM	Cn1c(C(=O)[O-])cc(=O)n(C)c1=O	 
COC[C@H](O)CN	ZINC000002263861	19/07/65/168190765	IDSWHVZEQHESIJ-SCSAIBSYSA-N	1	105.137	AA	-1.048	0	Anodyne	ref	AAAARO	COC[C@H](O)C[NH3+]	 
COC[C@@H](O)CN	ZINC000002263862	18/36/84/168183684	IDSWHVZEQHESIJ-BYPYZUCNSA-N	1	105.137	AA	-1.048	0	Anodyne	ref	AAAARO	COC[C@@H](O)C[NH3+]	 
NCCNC(=O)c1nonc1N	ZINC000002304076	19/14/21/169191421	GMAOXGYMUZIHOQ-UHFFFAOYSA-N	1	171.16	AA	-1.66	0	Anodyne	ref	AAAARO	Nc1nonc1C(=O)NCC[NH3+]	 
N=C(N)NC[C@H](N)C(=O)O	ZINC000002384694	13/81/25/169138125	XNBJHKABANTVCP-REOHCLBHSA-N	1	146.15	AA	-2.119	2	Anodyne	low	AAAALO	NC(=[NH2+])NC[C@H]([NH3+])C(=O)[O-]	in-vitro
N=C(N)NC[C@H](N)C(=O)O	ZINC000002384694	13/81/24/169138124	XNBJHKABANTVCP-REOHCLBHSA-N	0	146.15	AA	-2.119	0	Anodyne	ref	AAAARN	NC(=[NH2+])NC[C@H](N)C(=O)[O-]	in-vitro
CS(=O)(=O)CCN	ZINC000002386746	29/22/95/168292295	SDNXQWUJWNTDCC-UHFFFAOYSA-N	0	123.177	AA	-1.01	3	Anodyne	high	AAAAHN	CS(=O)(=O)CCN	 
CS(=O)(=O)CCN	ZINC000002386746	29/22/93/168292293	SDNXQWUJWNTDCC-UHFFFAOYSA-N	1	123.177	AA	-1.01	0	Anodyne	ref	AAAARO	CS(=O)(=O)CC[NH3+]	 
O=[N+]([O-])N=C1NCCN1	ZINC000002508141	97/28/38/342972838	DJZWNSRUEJSEEB-UHFFFAOYSA-N	0	130.107	AA	-1.273	0	Mild	ref	AAEARN	O=[N+]([O-])N=C1NCCN1	 
O=CC[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002512351	39/77/85/169397785	VRYALKFFQXWPIH-PBXRRBTRSA-N	0	164.157	AA	-2.35	0	Mild	ref	AAEARN	O=CC[C@@H](O)[C@H](O)[C@H](O)CO	investigational metabolite
CNC(=O)CN	ZINC000002526304	97/44/06/342974406	UUYDPHCMCYSNAY-UHFFFAOYSA-N	0	88.11	AA	-1.309	3	Anodyne	high	AAAAHN	CNC(=O)CN	 
CNC(=O)CN	ZINC000002526304	97/44/05/342974405	UUYDPHCMCYSNAY-UHFFFAOYSA-N	1	88.11	AA	-1.309	0	Anodyne	ref	AAAARO	CNC(=O)C[NH3+]	 
NC(=O)CCO	ZINC000002526391	14/98/89/169149889	SMGLHFBQMBVRCP-UHFFFAOYSA-N	0	89.094	AA	-1.146	0	Anodyne	ref	AAAARN	NC(=O)CCO	in-vitro
NC(=O)COCC(=O)O	ZINC000002555912	15/28/17/169152817	WBZVQGYKIVWFGQ-UHFFFAOYSA-N	-1	133.103	AA	-1.427	0	Anodyne	ref	AAAARM	NC(=O)COCC(=O)[O-]	 
O[C@@H]1CNOC1	ZINC000002573189	31/32/79/351313279	BBWJIHMTJCJDKJ-GSVOUGTGSA-N	0	89.094	AA	-1.118	0	Anodyne	ref	AAAARN	O[C@@H]1CNOC1	 
C[C@@H](O)C(=O)NCCO	ZINC000002575486	38/82/54/168388254	RZCHTMXTKQHYDT-SCSAIBSYSA-N	0	133.147	AA	-1.524	0	Anodyne	ref	AAAARN	C[C@@H](O)C(=O)NCCO	in-man endogenous
Cc1nnc(NN)n1N	ZINC000003126204	98/09/49/342980949	ZUTCYQLYMTYUAJ-UHFFFAOYSA-N	0	128.139	AA	-1.414	0	Anodyne	ref	AAAARN	Cc1nnc(NN)n1N