pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1	mol25000	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
-4.17	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1	mol25000	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1