pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.95000004768372	QSARToolbox	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
2.78	AttenGpKa training set	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
5.90000009536743	QSARToolbox	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
4.41	AttenGpKa training set	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
6.21	AttenGpKa training set	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O