pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.16	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])O	Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
1.22	AttenGpKa training set	1	0	Nc1nc[nH+]c2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)(O)O,Nc1ncnc2c1[nH+]cn2CCOP(=O)(O)O,[NH3+]c1ncnc2c1ncn2CCOP(=O)(O)O,Nc1ncnc2c1ncn2CCOP(O)(O)=[OH+]	[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])O	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
6.9	AttenGpKa training set	-1	-2	Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])[O-]	Nc1ncnc2c1ncn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O