pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.44	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.25	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.39	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.89	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.74	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.76999998092651	QSARToolbox	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.825	AttenGpKa training set	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O