pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.41	IUPAC digitized pKa	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.63	Datawarrior	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.6300001	OCHEM	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.64000010490417	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.61999988555908	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.62	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O	mol10989	O=C(O)CNC(=O)c1ccccc1O
8.16	Datawarrior	-1	-2	O=C([O-])CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
8.15999984741211	QSARToolbox	-1	-2	O=C([O-])CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O