pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
2.3	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
10.6	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1