pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.94	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
11.9	Datawarrior	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
10.8999996185303	QSARToolbox	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
10.9399995803833	QSARToolbox	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
11.23	AttenGpKa training set	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O