pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.34	Datawarrior	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.47	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.3400002	OCHEM	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.34000015258789	QSARToolbox	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.47000026702881	QSARToolbox	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.18	AttenGpKa training set	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1