pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.63	AttenGpKa training set	-1	-2	CCN(CC)c1ccc(C2(c3ccc([NH+](CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1,CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c(O)cc32)cc1	CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1	mol31044	CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)O)c(O)cc32)cc1