pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	IUPAC digitized pKa	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.5	Datawarrior	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.41	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.55000019073486	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.69999980926514	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.34000015258789	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.40000009536743	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.39	AttenGpKa training set	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O