O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O	ZINC000001769289	06/63/54/304066354	DMQQXDPCRUGSQB-UHFFFAOYSA-N	-4	306.271	DA	-1.681	3	Anodyne	high	DAAAHL	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O	ZINC000001769289	06/63/51/304066351	DMQQXDPCRUGSQB-UHFFFAOYSA-N	-2	306.271	DA	-1.681	2	Anodyne	low	DAAALL	O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O	ZINC000001769289	06/63/49/304066349	DMQQXDPCRUGSQB-UHFFFAOYSA-N	-3	306.271	DA	-1.681	0	Anodyne	ref	DAAARL	O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	 
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	ZINC000003830891	44/86/21/303448621	RWSXRVCMGQZWBV-WDSKDSINSA-N	-1	307.328	DA	-2.206	0	Mild	ref	DAEARM	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	fda endogenous
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861744	05/01/02/181050102	IERHLVCPSMICTF-XVFCMESISA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-man endogenous
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861744	05/01/00/181050100	IERHLVCPSMICTF-XVFCMESISA-N	-1	323.198	DA	-2.446	2	Anodyne	low	DAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	in-man endogenous
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861744	05/00/99/181050099	IERHLVCPSMICTF-XVFCMESISA-N	-2	323.198	DA	-2.446	0	Anodyne	ref	DAAARL	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	in-man endogenous
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003861759	41/20/33/574412033	NCMVOABPESMRCP-SHYZEUOFSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)n1	in-man endogenous
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003861759	41/20/32/574412032	NCMVOABPESMRCP-SHYZEUOFSA-N	-1	307.199	DA	-1.417	2	Anodyne	low	DAAALM	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	in-man endogenous
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	ZINC000003861759	41/20/31/574412031	NCMVOABPESMRCP-SHYZEUOFSA-N	-2	307.199	DA	-1.417	0	Anodyne	ref	DAAARL	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)n1	in-man endogenous
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000003995401	06/05/30/181060530	JADDQZYHOWSFJD-FLNNQWSLSA-N	0	308.298	DA	-1.836	0	Anodyne	ref	DAAARN	CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	in-vivo
O=C(CCCCC(=O)N(CCO)CCO)N(CCO)CCO	ZINC000004538771	12/07/00/181120700	OKRNLSUTBJUVKA-UHFFFAOYSA-N	0	320.386	DA	-1.827	0	Anodyne	ref	DAAARN	O=C(CCCCC(=O)N(CCO)CCO)N(CCO)CCO	 
CN(C)c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000005115341	20/48/29/181204829	RSPURTUNRHNVGF-IOSLPCCCSA-N	0	311.298	DA	-2.203	0	Anodyne	ref	DAABRN	CN(C)c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	in-man endogenous
O=[N+]([O-])c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	ZINC000005785206	28/37/93/181283793	VCCMGHVCRFMITI-YBXAARCKSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABARN	O=[N+]([O-])c1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	 
O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000006095489	31/28/02/181312802	KUWPCJHYPSUOFW-IIRVCBMXSA-N	0	301.251	DA	-1.227	0	Bother	ref	DABARN	O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	in-vitro
OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000006119248	31/40/24/181314024	BBOCDRLDMQHWJP-WOUKDFQISA-N	0	311.298	DA	-2.158	0	Anodyne	ref	DAAARN	OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O