pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.54	AttenGpKa training set	0	-1	C[NH2+][C@H](CC(=O)O)C(=O)[O-],C[NH2+][C@H](CC(=O)[O-])C(=O)O	C[NH2+][C@H](CC(=O)[O-])C(=O)[O-]	mol29397	CNC(CC(=O)O)C(=O)O
1.85	AttenGpKa training set	1	0	CN[C@H](CC(O)=[OH+])C(=O)O,C[NH2+][C@H](CC(=O)O)C(=O)O	C[NH2+][C@H](CC(=O)O)C(=O)[O-],C[NH2+][C@H](CC(=O)[O-])C(=O)O	mol29397	CNC(CC(=O)O)C(=O)O
10.06	AttenGpKa training set	-1	-2	C[NH2+][C@H](CC(=O)[O-])C(=O)[O-]	CN[C@H](CC(=O)[O-])C(=O)[O-]	mol29397	CNC(CC(=O)O)C(=O)O