pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.53	AttenGpKa training set	0	-1	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2	Cc1cc2c(cc1S([NH-])(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)[N-][C@H](Cc1ccccc1)N2	mol28809	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccccc1)N2