pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.35	OCHEM	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.04999995231628	QSARToolbox	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.5	QSARToolbox	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.05	AttenGpKa training set	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
7.30000019073486	QSARToolbox	-1	-2	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
7.3	AttenGpKa training set	-1	-2	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1