pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.27	IUPAC digitized pKa	0	-1	COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H](N)C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
9.35	IUPAC digitized pKa	0	-1	COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H](N)C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
9.31	AttenGpKa training set	0	-1	COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H](N)C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
2.21	IUPAC digitized pKa	1	0	COc1ccc(C[C@H]([NH3+])C(=O)O)cc1	COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
2.255	AttenGpKa training set	1	0	COc1ccc(C[C@H]([NH3+])C(=O)O)cc1	COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1