pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.47	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cc(N)ccn2)cc1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
1.48	AttenGpKa training set	2	1	Nc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1,[NH3+]c1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1	Nc1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(N)cc[nH+]2)cc1,Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
3.0	AttenGpKa training set	2	1	Nc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1,[NH3+]c1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1	Nc1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(N)cc[nH+]2)cc1,Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1