pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.39	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1,O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C(O)CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])[C@H](C(=O)O)c1ccccc1,O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C(O)CN(CC(=O)O)[C@H](C(=O)[O-])c1ccccc1	mol11718	O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1
1.45	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1,O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C(O)CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1	mol11718	O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1
9.26	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])[C@H](C(=O)[O-])c1ccccc1	O=C([O-])CN(CC(=O)[O-])[C@H](C(=O)[O-])c1ccccc1	mol11718	O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1