pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.42	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
6.57	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
6.57000017166138	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.42999982833862	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
6.54	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.395	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O