pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.30000019073486	QSARToolbox	0	-1	Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	mol35716	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
6.84000015258789	QSARToolbox	-1	-2	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	mol35716	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O