pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.68	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.21	OCHEM	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.1099999	OCHEM	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.09999990463257	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.21000003814697	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.1800000667572	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.454	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O