pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.58	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O	mol21792	COc1cc(C=CC(=O)O)ccc1O
4.57999992370606	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O	mol21792	COc1cc(C=CC(=O)O)ccc1O
4.8600001335144	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O	mol21792	COc1cc(C=CC(=O)O)ccc1O
9.39000034332275	QSARToolbox	-1	-2	COc1cc(C=CC(=O)[O-])ccc1O	COc1cc(C=CC(=O)[O-])ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O