pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.09	AttenGpKa training set	0	-1	Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O	Nc1cc(C[C@H](N)C(=O)[O-])ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
4.48	AttenGpKa training set	1	0	[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O	Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
1.95	AttenGpKa training set	2	1	[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1O	[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
10.19	AttenGpKa training set	-1	-2	Nc1cc(C[C@H](N)C(=O)[O-])ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-]	Nc1cc(C[C@H](N)C(=O)[O-])ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O