pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.27	IUPAC digitized pKa	0	-1	O=C(O)C1=CC[C@@H](C(=O)O)C1	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1
5.1	IUPAC digitized pKa	-1	-2	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	O=C([O-])C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1
4.27	AttenGpKa training set	-1	-2	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	O=C([O-])C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1