pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.68	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.9	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.69	Datawarrior	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.23	OCHEM	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.6899996	OCHEM	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.6899995803833	QSARToolbox	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.68000030517578	QSARToolbox	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.585	AttenGpKa training set	0	-1	CC(=O)CC(=O)c1ccccc1	CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1