O=c1[nH]cc(CO)c(=O)[nH]1	ZINC000000114121	27/07/60/351270760	JDBGXEHEIRGOBU-UHFFFAOYSA-N	-1	142.114	AA	-1.445	3	Anodyne	high	AAAAHM	O=c1[n-]c(=O)c(CO)c[nH]1	in-man endogenous
O=c1[nH]cc(CO)c(=O)[nH]1	ZINC000000114121	27/07/57/351270757	JDBGXEHEIRGOBU-UHFFFAOYSA-N	0	142.114	AA	-1.445	0	Anodyne	ref	AAAARN	O=c1[nH]cc(CO)c(=O)[nH]1	in-man endogenous
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
CN(C)C[C@H](O)CO	ZINC000000407009	93/88/93/342938893	QCMHUGYTOGXZIW-YFKPBYRVSA-N	0	119.164	AA	-1.099	3	Anodyne	high	AAAAHN	CN(C)C[C@H](O)CO	 
CN(C)C[C@H](O)CO	ZINC000000407009	93/88/91/342938891	QCMHUGYTOGXZIW-YFKPBYRVSA-N	1	119.164	AA	-1.099	0	Anodyne	ref	AAAARO	C[NH+](C)C[C@H](O)CO	 
CN(C)C[C@@H](O)CO	ZINC000000407010	93/88/74/342938874	QCMHUGYTOGXZIW-RXMQYKEDSA-N	0	119.164	AA	-1.099	3	Anodyne	high	AAAAHN	CN(C)C[C@@H](O)CO	 
CN(C)C[C@@H](O)CO	ZINC000000407010	93/88/71/342938871	QCMHUGYTOGXZIW-RXMQYKEDSA-N	1	119.164	AA	-1.099	0	Anodyne	ref	AAAARO	C[NH+](C)C[C@@H](O)CO	 
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
N[C@@H](CCO)C(=O)O	ZINC000000895146	24/43/18/169244318	UKAUYVFTDYCKQA-VKHMYHEASA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	[NH3+][C@@H](CCO)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
C[C@@H](O)[C@@H](N)C(=O)O	ZINC000000895399	39/80/83/168398083	AYFVYJQAPQTCCC-PWNYCUMCSA-N	0	119.12	AA	-1.221	0	Anodyne	ref	AAAARN	C[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	endogenous in-vivo
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
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000000901155	43/68/96/169436896	WQZGKKKJIJFFOK-PHYPRBDBSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	in-man endogenous
C[C@@](N)(CO)C(=O)O	ZINC000000901265	28/32/19/351283219	CDUUKBXTEOFITR-SCSAIBSYSA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	C[C@@]([NH3+])(CO)C(=O)[O-]	in-vitro
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O	ZINC000000901774	24/82/79/169248279	FACUYWPMDKTVFU-BYPYZUCNSA-N	-1	199.166	AA	-2.051	3	Anodyne	high	AAAAHM	N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	in-vivo
N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O	ZINC000000901774	24/82/76/169248276	FACUYWPMDKTVFU-BYPYZUCNSA-N	0	199.166	AA	-2.051	0	Anodyne	ref	AAAARN	[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	in-vivo
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
O=C(O)Cn1cnnn1	ZINC000000967442	34/46/01/169344601	GRWAIJBHBCCLGS-UHFFFAOYSA-N	-1	128.091	AA	-1.242	0	Anodyne	ref	AAAARM	O=C([O-])Cn1cnnn1	 
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
Nc1nc(N)c(N)c(N)n1	ZINC000001511136	30/59/09/169305909	PZRKPUQWIFJRKZ-UHFFFAOYSA-N	1	140.15	AA	-1.195	1	Anodyne	mid	AAAAMO	Nc1nc(N)c(N)c(N)[nH+]1	in-vitro
Nc1nc(N)c(N)c(N)n1	ZINC000001511136	30/59/07/169305907	PZRKPUQWIFJRKZ-UHFFFAOYSA-N	0	140.15	AA	-1.195	0	Anodyne	ref	AAAARN	Nc1nc(N)c(N)c(N)n1	in-vitro
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000001531008	35/09/80/169350980	RGHNJXZEOKUKBD-SQOUGZDYSA-N	-1	196.155	AA	-3.493	0	Anodyne	ref	AAAARM	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	fda endogenous
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)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
NC(=O)CN1C[C@H](O)CC1=O	ZINC000001536077	15/16/19/169151619	IHLAQQPQKRMGSS-SCSAIBSYSA-N	0	158.157	AA	-1.935	0	Anodyne	ref	AAAARN	NC(=O)CN1C[C@H](O)CC1=O	world
NCCOCCOCCN	ZINC000001651868	19/23/00/169192300	IWBOPFCKHIJFMS-UHFFFAOYSA-N	2	148.206	AA	-1.063	0	Anodyne	ref	AAAARP	[NH3+]CCOCCOCC[NH3+]	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)CN	ZINC000001693258	00/07/56/171000756	UYBWIEGTWASWSR-UHFFFAOYSA-N	1	90.126	AA	-1.735	3	Anodyne	high	AAAAHO	NCC(O)C[NH3+]	in-vitro metabolite
NCC(O)CN	ZINC000001693258	00/07/54/171000754	UYBWIEGTWASWSR-UHFFFAOYSA-N	2	90.126	AA	-1.735	0	Anodyne	ref	AAAARP	[NH3+]CC(O)C[NH3+]	in-vitro metabolite
NC[C@@H](O)CO	ZINC000001694432	20/49/53/169204953	KQIGMPWTAHJUMN-GSVOUGTGSA-N	1	91.11	AA	-1.702	0	Anodyne	ref	AAAARO	[NH3+]C[C@@H](O)CO	in-vitro
NCCCNCCO	ZINC000001704448	18/33/55/169183355	GHKSKVKCKMGRDU-UHFFFAOYSA-N	1	118.18	AA	-1.083	3	Anodyne	high	AAAAHO	[NH3+]CCCNCCO	 
NCCCNCCO	ZINC000001704448	18/33/53/169183353	GHKSKVKCKMGRDU-UHFFFAOYSA-N	2	118.18	AA	-1.083	0	Anodyne	ref	AAAARP	[NH3+]CCC[NH2+]CCO	 
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-]	 
O=c1c(O)c(O)c1=O	ZINC000001714721	00/16/45/171001645	PWEBUXCTKOWPCW-UHFFFAOYSA-N	-1	114.056	AA	-1.306	0	Anodyne	ref	AAAARM	O=c1c([O-])c(O)c1=O	in-vitro
N[C@H](CCO)C(=O)O	ZINC000001742215	26/57/75/169265775	UKAUYVFTDYCKQA-GSVOUGTGSA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	[NH3+][C@H](CCO)C(=O)[O-]	in-vitro
O=C(O)CNCC(=O)O	ZINC000001769275	34/10/32/169341032	NBZBKCUXIYYUSX-UHFFFAOYSA-N	-2	133.103	AA	-1.255	3	Anodyne	high	AAAAHL	O=C([O-])CNCC(=O)[O-]	world
O=C(O)CNCC(=O)O	ZINC000001769275	34/10/31/169341031	NBZBKCUXIYYUSX-UHFFFAOYSA-N	-1	133.103	AA	-1.255	0	Anodyne	ref	AAAARM	O=C([O-])C[NH2+]CC(=O)[O-]	world
NCC[C@H](O)C(=O)O	ZINC000002019611	19/40/77/169194077	IVUOMFWNDGNLBJ-VKHMYHEASA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	[NH3+]CC[C@H](O)C(=O)[O-]	 
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002020259	01/13/78/168011378	MBBZMMPHUWSWHV-BDVNFPICSA-N	1	195.215	AA	-3.358	0	Anodyne	ref	AAAARO	C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	world
NC[C@H](O)C(=O)O	ZINC000002034711	21/34/03/169213403	BMYNFMYTOJXKLE-REOHCLBHSA-N	0	105.093	AA	-1.609	0	Anodyne	ref	AAAARN	[NH3+]C[C@H](O)C(=O)[O-]	 
C[C@](N)(CO)C(=O)O	ZINC000002042820	96/91/10/342969110	CDUUKBXTEOFITR-BYPYZUCNSA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	C[C@]([NH3+])(CO)C(=O)[O-]	in-vitro
C[C@H](N)C(N)=O	ZINC000002046876	96/95/64/342969564	HQMLIDZJXVVKCW-REOHCLBHSA-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	ZINC000002046876	96/95/61/342969561	HQMLIDZJXVVKCW-REOHCLBHSA-N	1	88.11	AA	-1.181	0	Anodyne	ref	AAAARO	C[C@H]([NH3+])C(N)=O	in-vitro
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000002539702	00/68/43/171006843	PHOQVHQSTUBQQK-SQOUGZDYSA-N	0	178.14	AA	-3.013	0	Anodyne	ref	AAAARN	O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	fda endogenous
COC(=O)C[C@@H](N)C(=O)O	ZINC000002560671	09/52/17/168095217	SBRYFUVVWOMLLP-GSVOUGTGSA-N	-1	147.13	AA	-1.039	3	Anodyne	high	AAAAHM	COC(=O)C[C@@H](N)C(=O)[O-]	in-vitro
COC(=O)C[C@@H](N)C(=O)O	ZINC000002560671	09/52/13/168095213	SBRYFUVVWOMLLP-GSVOUGTGSA-N	0	147.13	AA	-1.039	0	Anodyne	ref	AAAARN	COC(=O)C[C@@H]([NH3+])C(=O)[O-]	in-vitro
O=C1C=CC(=O)N1CCO	ZINC000002565733	36/63/81/169366381	AXTADRUCVAUCRS-UHFFFAOYSA-N	0	141.126	AA	-1.096	0	Anodyne	ref	AAAARN	O=C1C=CC(=O)N1CCO	 
NCCN1C(=O)C=CC1=O	ZINC000002572342	18/66/17/169186617	ODVRLSOMTXGTMX-UHFFFAOYSA-N	1	140.142	AA	-1.13	0	Anodyne	ref	AAAARO	[NH3+]CCN1C(=O)C=CC1=O	in-vitro
NC(=O)CN1C[C@@H](O)CC1=O	ZINC000003792328	15/14/64/169151464	IHLAQQPQKRMGSS-BYPYZUCNSA-N	0	158.157	AA	-1.935	0	Anodyne	ref	AAAARN	NC(=O)CN1C[C@@H](O)CC1=O	world
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
O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003831611	32/03/10/351320310	SRBFZHDQGSBBOR-NEEWWZBLSA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O	in-vitro
OCC[C@H](O)CO	ZINC000003860246	32/15/73/351321573	ARXKVVRQIIOZGF-BYPYZUCNSA-N	0	106.121	AA	-1.278	0	Anodyne	ref	AAAARN	OCC[C@H](O)CO	in-vitro
OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	ZINC000003860328	43/69/58/169436958	PMMURAAUARKVCB-ZXXMMSQZSA-N	0	164.157	AA	-2.192	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	investigational
OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	ZINC000003860329	32/15/52/351321552	PMMURAAUARKVCB-KAZBKCHUSA-N	0	164.157	AA	-2.192	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	investigational
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860469	28/13/87/169281387	MSWZFWKMSRAUBD-UKFBFLRUSA-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	ZINC000003860469	28/13/86/169281386	MSWZFWKMSRAUBD-UKFBFLRUSA-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
N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000003861074	28/06/08/169280608	MSWZFWKMSRAUBD-DVKNGEFBSA-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	ZINC000003861074	28/06/07/169280607	MSWZFWKMSRAUBD-DVKNGEFBSA-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
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003861213	32/16/16/351321616	WQZGKKKJIJFFOK-DVKNGEFBSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000003861272	22/11/30/168221130	HOVAGTYPODGVJG-ZFYZTMLRSA-N	0	194.183	AA	-2.567	0	Anodyne	ref	AAAARN	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-vitro
OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003861737	43/48/72/169434872	LKDRXBCSQODPBY-BGPJRJDNSA-N	0	180.156	AA	-3.22	0	Anodyne	ref	AAABRN	OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	in-man endogenous
O=S(=O)(O)CCO	ZINC000003875755	32/28/05/351322805	SUMDYPCJJOFFON-UHFFFAOYSA-N	-1	126.133	AA	-1.133	0	Anodyne	ref	AAAARM	O=S(=O)([O-])CCO	in-man endogenous
CCN1CCNC(=O)C1=O	ZINC000003882230	21/39/18/167213918	ZBEKOEYCWKIMGU-UHFFFAOYSA-N	0	142.158	AA	-1.035	0	Anodyne	ref	AAAARN	CCN1CCNC(=O)C1=O	in-vitro
Nc1n[nH]c(N)n1	ZINC000004118774	30/33/66/169303366	PKWIYNIDEDLDCJ-UHFFFAOYSA-N	0	99.097	AA	-1.031	0	Anodyne	ref	AAAARN	Nc1n[nH]c(N)n1	in-vitro
OC[C@@H]1CNCCO1	ZINC000004202629	32/49/37/351324937	VLAZLCVSFAYIIL-YFKPBYRVSA-N	0	117.148	AA	-1.033	3	Anodyne	high	AAAAHN	OC[C@@H]1CNCCO1	 
OC[C@@H]1CNCCO1	ZINC000004202629	32/49/33/351324933	VLAZLCVSFAYIIL-YFKPBYRVSA-N	0	117.148	AA	-1.033	0	Anodyne	ref	AAAARN	OC[C@@H]1C[NH2+]CCO1	 
OC[C@H]1CNCCO1	ZINC000004202630	32/48/32/351324832	VLAZLCVSFAYIIL-RXMQYKEDSA-N	0	117.148	AA	-1.033	3	Anodyne	high	AAAAHN	OC[C@H]1CNCCO1	 
OC[C@H]1CNCCO1	ZINC000004202630	32/48/28/351324828	VLAZLCVSFAYIIL-RXMQYKEDSA-N	0	117.148	AA	-1.033	0	Anodyne	ref	AAAARN	OC[C@H]1C[NH2+]CCO1	 
O=C1CN(CCO)CCN1	ZINC000004202822	37/71/30/169377130	DPUICVIJDAOKBK-UHFFFAOYSA-N	1	144.174	AA	-1.589	2	Anodyne	low	AAAALO	O=C1C[N@@H+](CCO)CCN1	 
O=C1CN(CCO)CCN1	ZINC000004202822	37/71/28/169377128	DPUICVIJDAOKBK-UHFFFAOYSA-N	1	144.174	AA	-1.589	2	Anodyne	low	AAAALO	O=C1C[N@H+](CCO)CCN1	 
O=C1CN(CCO)CCN1	ZINC000004202822	37/71/27/169377127	DPUICVIJDAOKBK-UHFFFAOYSA-N	0	144.174	AA	-1.589	0	Anodyne	ref	AAAARN	O=C1CN(CCO)CCN1	 
NN1CC(=O)NC1=O	ZINC000004206650	23/41/10/169234110	KVYKDNGUEZRPGJ-UHFFFAOYSA-N	-1	115.092	AA	-1.588	3	Anodyne	high	AAAAHM	NN1CC(=O)[N-]C1=O	in-vitro
NN1CC(=O)NC1=O	ZINC000004206650	23/41/09/169234109	KVYKDNGUEZRPGJ-UHFFFAOYSA-N	0	115.092	AA	-1.588	0	Anodyne	ref	AAAARN	NN1CC(=O)NC1=O	in-vitro
O=C1C[C@H](O)CN1	ZINC000004521592	38/26/68/169382668	IOGISYQVOGVIEU-VKHMYHEASA-N	0	101.105	AA	-1.133	0	Anodyne	ref	AAAARN	O=C1C[C@H](O)CN1	in-vitro
O=C1C[C@@H](O)CN1	ZINC000004521593	38/04/08/169380408	IOGISYQVOGVIEU-GSVOUGTGSA-N	0	101.105	AA	-1.133	0	Anodyne	ref	AAAARN	O=C1C[C@@H](O)CN1	in-vitro
O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O	ZINC000004521829	33/01/34/351330134	SRBFZHDQGSBBOR-FCAWWPLPSA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O	in-vitro
NC[C@H](O)CO	ZINC000004658593	21/34/09/169213409	KQIGMPWTAHJUMN-VKHMYHEASA-N	1	91.11	AA	-1.702	0	Anodyne	ref	AAAARO	[NH3+]C[C@H](O)CO	in-vitro
OC1CNC1	ZINC000004682874	33/26/04/351332604	GMWFCJXSQQHBPI-UHFFFAOYSA-N	0	73.095	AA	-1.05	3	Anodyne	high	AAAAHN	OC1CNC1	in-vitro
OC1CNC1	ZINC000004682874	33/25/96/351332596	GMWFCJXSQQHBPI-UHFFFAOYSA-N	1	73.095	AA	-1.05	0	Anodyne	ref	AAAARO	OC1C[NH2+]C1	in-vitro
O[C@H]([C@@H]1CO1)[C@@H](O)[C@H]1CO1	ZINC000004963497	33/59/26/351335926	AAFJXZWCNVJTMK-GUCUJZIJSA-N	0	146.142	AA	-1.494	0	Anodyne	ref	AAAARN	O[C@H]([C@@H]1CO1)[C@@H](O)[C@H]1CO1	investigational
N#CNC(=N)N	ZINC000005112486	10/62/07/169106207	QGBSISYHAICWAH-UHFFFAOYSA-N	0	84.082	AA	-1.049	0	Anodyne	ref	AAAARN	N#CNC(=N)N	in-vitro
NCCS(N)(=O)=O	ZINC000005113724	19/21/80/169192180	MVQXBXLDXSQURK-UHFFFAOYSA-N	0	124.165	AA	-1.766	3	Anodyne	high	AAAAHN	NCCS(N)(=O)=O	 
NCCS(N)(=O)=O	ZINC000005113724	19/21/79/169192179	MVQXBXLDXSQURK-UHFFFAOYSA-N	1	124.165	AA	-1.766	0	Anodyne	ref	AAAARO	NS(=O)(=O)CC[NH3+]	 
O=C1CNC(=O)N1	ZINC000005133259	37/83/22/169378322	WJRBRSLFGCUECM-UHFFFAOYSA-N	-1	100.077	AA	-1.174	3	Anodyne	high	AAAAHM	O=C1CNC(=O)[N-]1	in-vitro
O=C1CNC(=O)N1	ZINC000005133259	37/83/21/169378321	WJRBRSLFGCUECM-UHFFFAOYSA-N	0	100.077	AA	-1.174	0	Anodyne	ref	AAAARN	O=C1CNC(=O)N1	in-vitro
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
CC(=O)N=C(N)N	ZINC000005196194	26/93/50/166269350	NGGXACLSAZXJGM-UHFFFAOYSA-N	0	101.109	AA	-1.194	3	Mild	high	AAEAHN	CC(=O)[N-]C(N)=[NH2+]	 
CC(=O)N=C(N)N	ZINC000005196194	26/93/46/166269346	NGGXACLSAZXJGM-UHFFFAOYSA-N	1	101.109	AA	-1.194	0	Mild	ref	AAEARO	CC(=O)NC(N)=[NH2+]	 
OC[C@H]1O[C@H](O)C[C@@H]1O	ZINC000005224543	34/08/03/351340803	PDWIQYODPROSQH-LMVFSUKVSA-N	0	134.131	AA	-1.553	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@H](O)C[C@@H]1O	in-vitro