Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1	ZINC000000001253	60/25/95/388602595	XAUDJQYHKZQPEU-SRQIZXRXSA-N	0	228.208	BA	-2.139	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1	in-vitro
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O	ZINC000000001332	48/54/74/176485474	ZWAOHEXOSAUJHY-PFMSLJQWSA-N	-1	246.194	BA	-1.685	3	Anodyne	high	BAAAHM	C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](O)[C@H]1O	in-vitro biogenic
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O	ZINC000000001332	48/54/72/176485472	ZWAOHEXOSAUJHY-PFMSLJQWSA-N	0	246.194	BA	-1.685	0	Anodyne	ref	BAAARN	C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O	in-vitro biogenic
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F	ZINC000000001457	66/94/85/342669485	ODKNJVUHOIMIIZ-VQVTYTSYSA-N	-1	246.194	BA	-1.684	3	Anodyne	high	BAAAHM	O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F	investigational
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F	ZINC000000001457	66/94/83/342669483	ODKNJVUHOIMIIZ-VQVTYTSYSA-N	0	246.194	BA	-1.684	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F	investigational
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000000002159	84/64/78/355846478	IQFYYKKMVGJFEH-CSMHCCOUSA-N	0	242.231	BA	-1.514	0	Anodyne	ref	BAAARN	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	fda
O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1	ZINC000000056350	00/49/29/183004929	MXHRCPNRJAMMIM-HAFWLYHUSA-N	0	228.204	BA	-1.823	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1	in-vivo
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O	ZINC000000057358	61/02/85/180610285	NWPRCRWQMGIBOT-UHFFFAOYSA-N	0	224.22	BA	-1.574	0	Anodyne	ref	BAAARN	Cn1c(=O)c2c(ncn2CCO)n(C)c1=O	in-man
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	ZINC000000057633	67/20/55/342672055	HCYFGRCYSCXKNQ-UHFFFAOYSA-N	-1	238.203	BA	-1.482	0	Anodyne	ref	BAAARM	Cn1c(=O)c2c(ncn2CC(=O)[O-])n(C)c1=O	in-man
O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1	ZINC000000105325	00/51/04/183005104	MXHRCPNRJAMMIM-CHKWXVPMSA-N	0	228.204	BA	-1.823	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1	in-vivo
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	ZINC000000155696	00/58/71/183005871	MXHRCPNRJAMMIM-SHYZEUOFSA-N	0	228.204	BA	-1.823	0	Anodyne	ref	BAAARN	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	in-man endogenous
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000001319177	89/28/70/383892870	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	-1	246.194	BA	-1.685	3	Anodyne	high	BAAAHM	C[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O	world
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000001319177	89/28/60/383892860	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	0	246.194	BA	-1.685	0	Anodyne	ref	BAAARN	C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	world
CC(C)(CO)[C@@H](O)C(=O)NCCCO	ZINC000001530303	70/24/67/342702467	SNPLKNRPJHDVJA-ZETCQYMHSA-N	0	205.254	BA	-1.136	0	Anodyne	ref	BAAARN	CC(C)(CO)[C@@H](O)C(=O)NCCCO	fda endogenous
Nc1nc2c(ncn2COCCO)c(=O)[nH]1	ZINC000001530555	50/19/78/346501978	MKUXAQIIEYXACX-UHFFFAOYSA-N	0	225.208	BA	-1.332	0	Anodyne	ref	BAAARN	Nc1nc2c(ncn2COCCO)c(=O)[nH]1	fda
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	ZINC000001549593	52/86/28/182528628	DSLZVSRJTYRBFB-ZNIBRBMXSA-N	-2	210.138	BA	-3.401	0	Anodyne	ref	BAAARL	O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	in-man endogenous
CC(C)(CO)[C@H](O)C(=O)NCCCO	ZINC000001567243	27/40/93/188274093	SNPLKNRPJHDVJA-SSDOTTSWSA-N	0	205.254	BA	-1.136	0	Anodyne	ref	BAAARN	CC(C)(CO)[C@H](O)C(=O)NCCCO	in-man endogenous
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000001842580	71/28/80/342712880	IQFYYKKMVGJFEH-FXQIFTODSA-N	0	242.231	BA	-1.514	0	Anodyne	ref	BAAARN	Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	in-vitro
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000002572653	02/52/18/346025218	IQFYYKKMVGJFEH-PRJMDXOYSA-N	0	242.231	BA	-1.514	0	Anodyne	ref	BAAARN	Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	in-vitro
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000002583632	07/82/99/363078299	UHDGCWIWMRVCDJ-XVFCMESISA-N	0	243.219	BA	-2.563	0	Anodyne	ref	BAAARN	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	investigational endogenous
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000002583633	00/52/20/183005220	DRTQHJPVMGBUCF-XVFCMESISA-N	0	244.203	BA	-2.852	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	investigational endogenous
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O	ZINC000003581021	73/47/03/342734703	DSLZVSRJTYRBFB-GJPGBQJBSA-N	-2	210.138	BA	-3.401	0	Anodyne	ref	BAAARL	O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	in-man endogenous
O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	ZINC000003635934	00/54/93/183005493	MXHRCPNRJAMMIM-BBVRLYRLSA-N	0	228.204	BA	-1.823	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	metabolite in-vivo
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000003795098	76/08/74/181760874	UHDGCWIWMRVCDJ-CCXZUQQUSA-N	0	243.219	BA	-2.563	0	Anodyne	ref	BAAARN	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	fda endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/10/574412010	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-3	249.096	BA	-1.273	3	Anodyne	high	BAAAHL	[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/07/574412007	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-1	249.096	BA	-1.273	2	Anodyne	low	BAAALM	[NH3+]CCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	fda endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/06/574412006	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-1	249.096	BA	-1.273	2	Anodyne	low	BAAALM	[NH3+]CCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	fda endogenous
NCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003812862	36/96/17/181369617	WRUUGTRCQOWXEG-UHFFFAOYSA-N	-3	235.069	BA	-1.663	3	Anodyne	high	BAAAHL	[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda
NCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003812862	36/96/13/181369613	WRUUGTRCQOWXEG-UHFFFAOYSA-N	-1	235.069	BA	-1.663	2	Anodyne	low	BAAALM	[NH3+]CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	fda
NCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003812862	36/96/11/181369611	WRUUGTRCQOWXEG-UHFFFAOYSA-N	-1	235.069	BA	-1.663	2	Anodyne	low	BAAALM	[NH3+]CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	fda
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000003813010	64/95/31/359649531	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	-1	246.194	BA	-1.684	3	Anodyne	high	BAAAHM	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	fda
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000003813010	64/95/14/359649514	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	0	246.194	BA	-1.684	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	fda
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F	ZINC000003830846	96/96/64/182969664	ODKNJVUHOIMIIZ-ACZMJKKPSA-N	-1	246.194	BA	-1.684	3	Anodyne	high	BAAAHM	O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F	investigational
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F	ZINC000003830846	96/96/62/182969662	ODKNJVUHOIMIIZ-ACZMJKKPSA-N	0	246.194	BA	-1.684	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F	investigational
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831131	07/71/73/183077173	IBAQFPQHRJAVAV-HSNKUXOKSA-N	0	207.226	BA	-3.262	1	Anodyne	mid	BAAAMN	OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831131	07/71/72/183077172	IBAQFPQHRJAVAV-HSNKUXOKSA-N	1	207.226	BA	-3.262	1	Anodyne	mid	BAAAMO	OCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831131	07/71/71/183077171	IBAQFPQHRJAVAV-HSNKUXOKSA-N	1	207.226	BA	-3.262	0	Anodyne	ref	BAAARO	OCC[N@@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	 
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000003834164	00/50/44/183005044	DRTQHJPVMGBUCF-CCXZUQQUSA-N	0	244.203	BA	-2.852	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	investigational biogenic
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861768	54/10/23/384541023	NMUSYJAQQFHJEW-KVTDHHQDSA-N	0	244.207	BA	-3.168	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	fda
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@H](CO)[C@H]1O	ZINC000003862304	21/00/55/181210055	BBDAGFIXKZCXAH-JBBNEOJLSA-N	0	225.204	BA	-1.626	0	Anodyne	ref	BAAARN	N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@H](CO)[C@H]1O	 
CN(CC(=O)O)/C(N)=N/P(=O)(O)O	ZINC000003869774	41/20/70/574412070	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	-2	211.114	BA	-1.59	0	Mild	ref	BAEARL	CN(CC(=O)[O-])C(N)=[NH+]P(=O)([O-])[O-]	world endogenous
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1F	ZINC000003977743	74/02/34/342740234	ODKNJVUHOIMIIZ-QYNIQEEDSA-N	-1	246.194	BA	-1.684	3	Anodyne	high	BAAAHM	O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1F	investigational
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1F	ZINC000003977743	74/02/33/342740233	ODKNJVUHOIMIIZ-QYNIQEEDSA-N	0	246.194	BA	-1.684	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1F	investigational
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@@H](CO)[C@H]1O	ZINC000004001372	20/99/71/181209971	BBDAGFIXKZCXAH-IHBLQFBFSA-N	0	225.204	BA	-1.626	0	Anodyne	ref	BAAARN	N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@@H](CO)[C@H]1O	 
N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12	ZINC000004027061	21/07/46/181210746	BBDAGFIXKZCXAH-CCXZUQQUSA-N	0	225.204	BA	-1.626	0	Anodyne	ref	BAAARN	N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12	in-man
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000004045293	74/12/60/342741260	ODKNJVUHOIMIIZ-XVMARJQXSA-N	-1	246.194	BA	-1.684	3	Anodyne	high	BAAAHM	O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F	investigational
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000004045293	74/12/57/342741257	ODKNJVUHOIMIIZ-XVMARJQXSA-N	0	246.194	BA	-1.684	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F	investigational
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000004097426	07/71/68/183077168	IBAQFPQHRJAVAV-ULAWRXDQSA-N	0	207.226	BA	-3.262	1	Anodyne	mid	BAAAMN	OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	fda
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000004097426	07/71/67/183077167	IBAQFPQHRJAVAV-ULAWRXDQSA-N	1	207.226	BA	-3.262	1	Anodyne	mid	BAAAMO	OCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	fda
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000004097426	07/71/66/183077166	IBAQFPQHRJAVAV-ULAWRXDQSA-N	1	207.226	BA	-3.262	0	Anodyne	ref	BAAARO	OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	fda
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N	ZINC000004340269	32/26/19/181322619	XSDQTOBWRPYKKA-UHFFFAOYSA-N	1	229.631	BA	-1.292	2	Mild	low	BAEALO	NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N	fda
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N	ZINC000004340269	32/26/17/181322617	XSDQTOBWRPYKKA-UHFFFAOYSA-N	0	229.631	BA	-1.292	0	Mild	ref	BAEARN	NC(N)=NC(=O)c1nc(Cl)c(N)nc1N	fda
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	ZINC000005157275	75/91/31/342759131	MOYKHGMNXAOIAT-KVTDHHQDSA-N	0	236.136	BA	-1.062	0	Anodyne	ref	BAAARN	O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	 
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O	ZINC000005356910	76/24/88/342762488	GHOKWGTUZJEAQD-ZETCQYMHSA-N	-1	219.237	BA	-1.043	0	Anodyne	ref	BAAARM	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]	world endogenous
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000006072455	77/33/45/342773345	IQFYYKKMVGJFEH-RNJXMRFFSA-N	0	242.231	BA	-1.514	0	Anodyne	ref	BAAARN	Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	in-vitro
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O	ZINC000006072527	50/42/30/182504230	DSLZVSRJTYRBFB-GNSDDBTRSA-N	-2	210.138	BA	-3.401	0	Anodyne	ref	BAAARL	O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	in-man endogenous
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	ZINC000006091575	02/97/96/363029796	UHDGCWIWMRVCDJ-PXBUCIJWSA-N	0	243.219	BA	-2.563	0	Anodyne	ref	BAAARN	Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	investigational biogenic
O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000006119090	01/21/03/183012103	RPQZTTQVRYEKCR-WCTZXXKLSA-N	0	228.204	BA	-2.145	0	Anodyne	ref	BAAARN	O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	in-vivo
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000008613151	00/49/98/183004998	DRTQHJPVMGBUCF-YDKYIBAVSA-N	0	244.203	BA	-2.852	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	investigational biogenic
O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	ZINC000008613701	00/53/45/183005345	MXHRCPNRJAMMIM-JKMUOGBPSA-N	0	228.204	BA	-1.823	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	in-vivo
Nc1ncn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n1	ZINC000008627922	80/52/70/181805270	XAUDJQYHKZQPEU-ZLUOBGJFSA-N	0	228.208	BA	-2.139	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n1	in-vitro
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000009212369	65/49/89/386654989	ZWAOHEXOSAUJHY-LCAOHGEVSA-N	-1	246.194	BA	-1.685	3	Anodyne	high	BAAAHM	C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](O)[C@@H]1O	in-vitro biogenic
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000009212369	65/49/77/386654977	ZWAOHEXOSAUJHY-LCAOHGEVSA-N	0	246.194	BA	-1.685	0	Anodyne	ref	BAAARN	C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	in-vitro biogenic
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000011525576	00/56/48/183005648	DRTQHJPVMGBUCF-PXBUCIJWSA-N	0	244.203	BA	-2.852	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	investigational biogenic
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000011592975	29/32/81/384293281	NMUSYJAQQFHJEW-ARQDHWQXSA-N	0	244.207	BA	-3.168	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	in-man
Nc1ncn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1	ZINC000011678823	70/89/82/388708982	XAUDJQYHKZQPEU-PBXRRBTRSA-N	0	228.208	BA	-2.139	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1	in-vitro
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	ZINC000012336757	76/09/79/181760979	UHDGCWIWMRVCDJ-YDKYIBAVSA-N	0	243.219	BA	-2.563	0	Anodyne	ref	BAAARN	Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	investigational biogenic
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	ZINC000012359024	50/43/18/182504318	DSLZVSRJTYRBFB-DUHBMQHGSA-N	-2	210.138	BA	-3.401	0	Anodyne	ref	BAAARL	O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	in-man endogenous
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C	ZINC000012503151	32/21/63/384322163	FLOSMHQXBMRNHR-DAXSKMNVSA-N	0	236.278	BA	-1.424	0	Anodyne	ref	BAAARN	CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C	fda
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	ZINC000013533920	86/72/81/342867281	DSLZVSRJTYRBFB-AJSXGEPRSA-N	-2	210.138	BA	-3.401	0	Anodyne	ref	BAAARL	O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	in-man endogenous
Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	ZINC000013547768	08/90/17/398089017	NMUSYJAQQFHJEW-JGWLITMVSA-N	0	244.207	BA	-3.168	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	in-vitro
N=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]12	ZINC000013813187	21/07/44/181210744	BBDAGFIXKZCXAH-XVFCMESISA-N	0	225.204	BA	-1.626	0	Anodyne	ref	BAAARN	N=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]12	 
O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000013813286	01/20/44/183012044	RPQZTTQVRYEKCR-OOJXKGFFSA-N	0	228.204	BA	-2.145	0	Anodyne	ref	BAAARN	O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	in-vitro
O=c1ncccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000013813289	01/21/79/183012179	RPQZTTQVRYEKCR-VGRMVHKJSA-N	0	228.204	BA	-2.145	0	Anodyne	ref	BAAARN	O=c1ncccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	in-vitro metabolite
N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21	ZINC000013910898	87/36/19/342873619	AVDUGNCTZRCAHH-MDASVERJSA-N	-2	235.217	BA	-2.104	3	Anodyne	high	BAAAHL	N[C@@]1(C(=O)[O-])CS(=O)(=O)[C@H]2[C@H](C(=O)[O-])[C@H]21	in-man
N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21	ZINC000013910898	87/36/16/342873616	AVDUGNCTZRCAHH-MDASVERJSA-N	-1	235.217	BA	-2.104	0	Anodyne	ref	BAAARM	[NH3+][C@@]1(C(=O)[O-])CS(=O)(=O)[C@H]2[C@H](C(=O)[O-])[C@H]21	in-man
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	ZINC000015987659	90/44/49/342904449	KCWZGJVSDFYRIX-YFKPBYRVSA-N	1	233.228	BA	-1.637	1	Mild	mid	BAEAMO	COC(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	investigational biogenic
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	ZINC000015987659	90/44/48/342904448	KCWZGJVSDFYRIX-YFKPBYRVSA-N	0	233.228	BA	-1.637	0	Mild	ref	BAEARN	COC(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-]	investigational biogenic
CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	ZINC000016052637	10/82/36/170108236	PPAIMZHKIXDJRN-FMDGEEDCSA-N	1	248.304	BA	-1.494	1	Anodyne	mid	BAAAMO	CCNC1=[NH+][C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	in-vitro
CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	ZINC000016052637	10/82/35/170108235	PPAIMZHKIXDJRN-FMDGEEDCSA-N	0	248.304	BA	-1.494	0	Anodyne	ref	BAAARN	CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1	in-vitro
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	ZINC000016929327	61/11/03/384611103	XAUDJQYHKZQPEU-KVQBGUIXSA-N	0	228.208	BA	-2.139	0	Anodyne	ref	BAAARN	Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	fda
Nc1ncn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	ZINC000017027370	80/53/40/181805340	XAUDJQYHKZQPEU-JKUQZMGJSA-N	0	228.208	BA	-2.139	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	in-vitro
O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	ZINC000018084626	93/15/41/342931541	MOYKHGMNXAOIAT-KAZBKCHUSA-N	0	236.136	BA	-1.062	0	Anodyne	ref	BAAARN	O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	 
O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	ZINC000018089317	93/15/38/342931538	MOYKHGMNXAOIAT-JGWLITMVSA-N	0	236.136	BA	-1.062	0	Anodyne	ref	BAAARN	O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	fda
O=[N+]([O-])O[C@H]1CO[C@@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	ZINC000018089664	91/98/08/182919808	MOYKHGMNXAOIAT-GUCUJZIJSA-N	0	236.136	BA	-1.062	0	Anodyne	ref	BAAARN	O=[N+]([O-])O[C@H]1CO[C@@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	 
Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	ZINC000021984062	71/59/23/384715923	NMUSYJAQQFHJEW-DPYQTVNSSA-N	0	244.207	BA	-3.168	0	Anodyne	ref	BAAARN	Nc1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	in-vitro
O=c1ncccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000022067498	01/14/38/183011438	RPQZTTQVRYEKCR-ULAWRXDQSA-N	0	228.204	BA	-2.145	0	Anodyne	ref	BAAARN	O=c1ncccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	in-vitro
COC(=O)[C@H](CCCNC(=N)N)N[N+](=O)[O-]	ZINC000032911545	24/40/75/343244075	CYUKTRXBNIAEBL-YFKPBYRVSA-N	1	233.228	BA	-1.427	0	Anodyne	ref	BAAARO	COC(=O)[C@H](CCCNC(N)=[NH2+])N[N+](=O)[O-]	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000033961778	37/49/41/368374941	IBAQFPQHRJAVAV-CWKFCGSDSA-N	0	207.226	BA	-3.262	1	Anodyne	mid	BAAAMN	OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000033961778	37/49/37/368374937	IBAQFPQHRJAVAV-CWKFCGSDSA-N	1	207.226	BA	-3.262	1	Anodyne	mid	BAAAMO	OCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000033961778	37/49/32/368374932	IBAQFPQHRJAVAV-CWKFCGSDSA-N	1	207.226	BA	-3.262	0	Anodyne	ref	BAAARO	OCC[N@@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000044021593	48/89/99/343488999	IBAQFPQHRJAVAV-XAMCCFCMSA-N	0	207.226	BA	-3.262	1	Anodyne	mid	BAAAMN	OCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000044021593	48/89/97/343488997	IBAQFPQHRJAVAV-XAMCCFCMSA-N	1	207.226	BA	-3.262	1	Anodyne	mid	BAAAMO	OCC[N@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000044021593	48/89/95/343488995	IBAQFPQHRJAVAV-XAMCCFCMSA-N	1	207.226	BA	-3.262	0	Anodyne	ref	BAAARO	OCC[N@@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	 
COC(=O)[C@@H](CCCNC(=N)N)N[N+](=O)[O-]	ZINC000056955940	51/36/54/256513654	CYUKTRXBNIAEBL-RXMQYKEDSA-N	1	233.228	BA	-1.427	0	Anodyne	ref	BAAARO	COC(=O)[C@@H](CCCNC(N)=[NH2+])N[N+](=O)[O-]	 
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O	ZINC000080570586	79/33/95/348793395	ZWAOHEXOSAUJHY-OFQXIGDBSA-N	-1	246.194	BA	-1.685	3	Anodyne	high	BAAAHM	C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@H]1O	in-vitro biogenic
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O	ZINC000080570586	79/33/87/348793387	ZWAOHEXOSAUJHY-OFQXIGDBSA-N	0	246.194	BA	-1.685	0	Anodyne	ref	BAAARN	C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O	in-vitro biogenic
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000080570593	73/08/24/384730824	ZWAOHEXOSAUJHY-FHTXDIHVSA-N	-1	246.194	BA	-1.685	3	Anodyne	high	BAAAHM	C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O	in-vitro biogenic
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000080570593	73/08/12/384730812	ZWAOHEXOSAUJHY-FHTXDIHVSA-N	0	246.194	BA	-1.685	0	Anodyne	ref	BAAARN	C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	in-vitro biogenic
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	ZINC000100019188	45/84/51/187458451	FLOSMHQXBMRNHR-QPJJXVBHSA-N	0	236.278	BA	-1.424	0	Anodyne	ref	BAAARN	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	world