pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.91	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
6.5	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
1.9	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2ccnn2-c2ccccc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1