pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.85	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
1.1	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3[nH+]2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
9.43	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1