O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1	ZINC000000001368	41/09/20/574410920	XHCADAYNFIFUHF-DJIJKHNZSA-N	-1	340.284	EA	-1.323	3	Anodyne	high	EAAAHM	O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c([O-])cc2o1	in-man aggregator endogenous
O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1	ZINC000000001368	41/09/19/574410919	XHCADAYNFIFUHF-DJIJKHNZSA-N	-1	340.284	EA	-1.323	0	Anodyne	ref	EAAARM	O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1	in-man aggregator endogenous
O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1	ZINC000000155651	41/09/63/574410963	XHCADAYNFIFUHF-XKNKYKOPSA-N	-1	340.284	EA	-1.323	3	Anodyne	high	EAAAHM	O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c([O-])cc2o1	in-man aggregator endogenous
O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1	ZINC000000155651	41/09/62/574410962	XHCADAYNFIFUHF-XKNKYKOPSA-N	0	340.284	EA	-1.323	0	Anodyne	ref	EAAARN	O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1	in-man aggregator endogenous
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	ZINC000002126310	23/73/56/374237356	UDMBCSSLTHHNCD-UHTZMRCNSA-N	-2	347.224	EA	-1.863	0	Anodyne	ref	EAAARL	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	in-man
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1NC(=N)N	ZINC000003831612	15/12/21/278151221	ARAIBEBZBOPLMB-MTKMREKPSA-N	0	332.313	EA	-3.576	0	Anodyne	ref	EAAARN	CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@H]1NC(N)=[NH2+]	 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	ZINC000003860156	07/99/50/210079950	UDMBCSSLTHHNCD-KQYNXXCUSA-N	-2	347.224	EA	-1.863	0	Anodyne	ref	EAAARL	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	world endogenous
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	ZINC000003860441	08/08/21/210080821	XHCADAYNFIFUHF-TVKJYDDYSA-N	-1	340.284	EA	-1.323	3	Anodyne	high	EAAAHM	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1	world biogenic
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	ZINC000003860441	08/08/19/210080819	XHCADAYNFIFUHF-TVKJYDDYSA-N	0	340.284	EA	-1.323	0	Anodyne	ref	EAAARN	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	world biogenic
O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O	ZINC000003869916	23/92/78/374239278	RNBGYGVWRKECFJ-ZXXMMSQZSA-N	-4	340.114	EA	-2.986	0	Anodyne	ref	EAAARL	O=P([O-])([O-])OC[C@H]1O[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	in-man endogenous
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	ZINC000003918138	06/14/79/277061479	ARAIBEBZBOPLMB-UFGQHTETSA-N	0	332.313	EA	-3.576	0	Anodyne	ref	EAAARN	CC(=O)N[C@@H]1[C@@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	fda
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000003922521	21/98/58/303219858	IYMAXBFPHPZYIK-BQBZGAKWSA-N	-1	346.344	EA	-3.263	1	Anodyne	mid	EAAAMM	NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	 
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000003922521	21/98/56/303219856	IYMAXBFPHPZYIK-BQBZGAKWSA-N	0	346.344	EA	-3.263	0	Anodyne	ref	EAAARN	NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	 
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000004046820	18/71/73/286187173	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	-1	328.273	EA	-1.201	3	Anodyne	high	EAAAHM	COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	in-man biogenic
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000004046820	18/71/72/286187172	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	0	328.273	EA	-1.201	0	Anodyne	ref	EAAARN	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	in-man biogenic
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O	ZINC000004096694	11/97/21/210119721	RNBGYGVWRKECFJ-ARQDHWQXSA-N	-4	340.114	EA	-2.986	0	Anodyne	ref	EAAARL	O=P([O-])([O-])OC[C@H]1O[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	in-man metabolite
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O	ZINC000004806442	28/24/05/210282405	UDMBCSSLTHHNCD-GAWUUDPSSA-N	-2	347.224	EA	-1.863	0	Anodyne	ref	EAAARL	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	in-vitro biogenic
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O	ZINC000006403328	18/71/19/286187119	YWJXCIXBAKGUKZ-WSKMLZEPSA-N	-1	328.273	EA	-1.201	3	Anodyne	high	EAAAHM	COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O	 
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O	ZINC000006403328	18/71/18/286187118	YWJXCIXBAKGUKZ-WSKMLZEPSA-N	0	328.273	EA	-1.201	0	Anodyne	ref	EAAARN	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O	 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	ZINC000008613167	38/45/96/374384596	UDMBCSSLTHHNCD-XJCFNFQFSA-N	-2	347.224	EA	-1.863	0	Anodyne	ref	EAAARL	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	in-vitro biogenic
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	ZINC000025757808	18/70/85/286187085	YWJXCIXBAKGUKZ-AFRSJRHSSA-N	-1	328.273	EA	-1.201	3	Anodyne	high	EAAAHM	COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	 
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	ZINC000025757808	18/70/84/286187084	YWJXCIXBAKGUKZ-AFRSJRHSSA-N	0	328.273	EA	-1.201	0	Anodyne	ref	EAAARN	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	 
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N	ZINC000031356855	22/62/07/375226207	ARAIBEBZBOPLMB-JSKNTUGKSA-N	0	332.313	EA	-3.785	0	Mild	ref	EAEARN	CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@H]1NC(N)=[NH2+]	 
O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	ZINC000043206319	74/48/73/303744873	SMOBCLHAZXOKDQ-ZJUUUORDSA-N	0	348.381	EA	-1.142	0	Mild	ref	EAEARN	O=C(NC1CC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	investigational
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	ZINC000053006806	83/60/51/290836051	UNFWWIHTNXNPBV-WXKVUWSESA-N	2	332.353	EA	-2.926	2	Anodyne	low	EAAALP	C[NH2+][C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	world
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	ZINC000053006806	83/60/40/290836040	UNFWWIHTNXNPBV-WXKVUWSESA-N	1	332.353	EA	-2.926	0	Anodyne	ref	EAAARO	CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	world
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000114796533	36/50/28/277365028	YWJXCIXBAKGUKZ-ILQZFVMFSA-N	-1	328.273	EA	-1.201	3	Anodyne	high	EAAAHM	COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1OC2=O	 
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000114796533	36/50/27/277365027	YWJXCIXBAKGUKZ-ILQZFVMFSA-N	0	328.273	EA	-1.201	0	Anodyne	ref	EAAARN	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1OC2=O	 
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	ZINC000114796535	79/10/65/277791065	YWJXCIXBAKGUKZ-BLIMKEBJSA-N	-1	328.273	EA	-1.201	3	Anodyne	high	EAAAHM	COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	 
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	ZINC000114796535	79/10/64/277791064	YWJXCIXBAKGUKZ-BLIMKEBJSA-N	0	328.273	EA	-1.201	0	Anodyne	ref	EAAARN	COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	 
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1NC(=N)N	ZINC000169303428	88/32/34/374883234	ARAIBEBZBOPLMB-CPLHFVPXSA-N	0	332.313	EA	-3.576	0	Anodyne	ref	EAAARN	CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@H]1NC(N)=[NH2+]	 
CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000245256945	83/26/44/374832644	UNFWWIHTNXNPBV-CJTCCEOQSA-N	2	332.353	EA	-2.926	2	Anodyne	low	EAAALP	C[NH2+][C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	 
CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000245256945	83/26/39/374832639	UNFWWIHTNXNPBV-CJTCCEOQSA-N	1	332.353	EA	-2.926	0	Anodyne	ref	EAAARO	CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@@H]2[C@H](O)[C@H]([NH2+]C)[C@@H]1O	 
CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@H](O)[C@H](NC)[C@@H]1O	ZINC000245256946	83/18/78/374831878	UNFWWIHTNXNPBV-FXKFCKPJSA-N	2	332.353	EA	-2.926	2	Anodyne	low	EAAALP	C[NH2+][C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@H](O)[C@H]([NH2+]C)[C@@H]1O	 
CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@H](O)[C@H](NC)[C@@H]1O	ZINC000245256946	83/18/57/374831857	UNFWWIHTNXNPBV-FXKFCKPJSA-N	1	332.353	EA	-2.926	0	Anodyne	ref	EAAARO	CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@H](O)[C@H]([NH2+]C)[C@@H]1O	 
CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@@H](O)[C@H](NC)[C@@H]1O	ZINC000245256947	81/71/64/290817164	UNFWWIHTNXNPBV-OTVOEVQXSA-N	2	332.353	EA	-2.926	2	Anodyne	low	EAAALP	C[NH2+][C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@@H](O)[C@H]([NH2+]C)[C@@H]1O	 
CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@@H](O)[C@H](NC)[C@@H]1O	ZINC000245256947	81/71/61/290817161	UNFWWIHTNXNPBV-OTVOEVQXSA-N	1	332.353	EA	-2.926	0	Anodyne	ref	EAAARO	CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@H]2[C@@H](O)[C@H]([NH2+]C)[C@@H]1O	 
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000245256948	83/64/63/290836463	UNFWWIHTNXNPBV-PCCVNYQASA-N	2	332.353	EA	-2.926	2	Anodyne	low	EAAALP	C[NH2+][C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	 
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[C@@]3(O)O[C@@H]12	ZINC000245256948	83/64/61/290836461	UNFWWIHTNXNPBV-PCCVNYQASA-N	1	332.353	EA	-2.926	0	Anodyne	ref	EAAARO	CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3O[C@@H]2[C@@H](O)[C@H]([NH2+]C)[C@@H]1O	 
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1NC(=N)N	ZINC000299805743	20/13/43/375201343	ARAIBEBZBOPLMB-WVNOCHIKSA-N	0	332.313	EA	-3.576	0	Anodyne	ref	EAABRN	CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@H]1NC(N)=[NH2+]