pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.17	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-]	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
1.98	AttenGpKa training set	1	0	Nc1[nH+]cnc2c1ncn2CCCCP(=O)(O)O,Nc1ncnc2c1[nH+]cn2CCCCP(=O)(O)O,[NH3+]c1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)(O)O,Nc1ncnc2c1ncn2CCCCP(O)(O)=[OH+]	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
7.69	AttenGpKa training set	-1	-2	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-]	Nc1ncnc2c1ncn2CCCCP(=O)([O-])[O-]	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O