pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.18	Datawarrior	0	-1	[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.1799998	OCHEM	0	-1	[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.15999984741211	QSARToolbox	0	-1	[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.13	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
1.22	Datawarrior	1	0	Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O	[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
1.3	Baltruschat ChEMBL	1	0	Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O	[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
-0.35	Datawarrior	2	1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
7.0	Datawarrior	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
6.90000009536743	QSARToolbox	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
7.46	AttenGpKa training set	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O