pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.15	Datawarrior	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.21	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.1500001	OCHEM	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.21000003814697	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.15000009536743	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.173333333	AttenGpKa training set	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1