pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.64	IUPAC digitized pKa	-3	-4	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
10.76	IUPAC digitized pKa	-3	-4	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
5.8	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
5.57	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
5.57000017166138	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
2.0	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)CP(=O)(O)O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O,O=C(O)CN(CC(=O)O)CP(=O)([O-])O	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
2.25	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)CP(=O)(O)O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O,O=C(O)CN(CC(=O)O)CP(=O)([O-])O	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
2.125	AttenGpKa training set	-1	-2	O=C([O-])CN(CC(=O)O)CP(=O)(O)O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O,O=C(O)CN(CC(=O)O)CP(=O)([O-])O	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O