pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.0	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O	mol10467	CCOC(=O)C(CC)C(C)=O
12.87	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O	mol10467	CCOC(=O)C(CC)C(C)=O
12.74	Datawarrior	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O	mol10467	CCOC(=O)C(CC)C(C)=O
12.6999998092651	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O	mol10467	CCOC(=O)C(CC)C(C)=O
12.7399997711182	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O	mol10467	CCOC(=O)C(CC)C(C)=O
12.7	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O	mol10467	CCOC(=O)C(CC)C(C)=O