pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.6	AttenGpKa training set	1	0	[NH3+]c1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/N=[NH+]\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/[NH+]=N\c2ccccc2)c2c(O)cccc12	Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12	mol30952	Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12
8.48	AttenGpKa training set	-1	-2	Nc1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c(O)cccc12	Nc1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c([O-])cccc12	mol30952	Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12