pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.52	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NCC(=O)O)cc1,Nc1ccc(S(=O)(=O)[NH2+]CC(=O)[O-])cc1,[NH3+]c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	Nc1ccc(S(=O)(=O)NCC(=O)[O-])cc1	mol28413	Nc1ccc(S(=O)(=O)NCC(=O)O)cc1