pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.15	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cc(Br)ccn2)cc1	mol28741	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1
1.9	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)cc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(Br)cc[nH+]2)cc1	mol28741	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1