pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.51	OCHEM	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
6.57	OCHEM	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
6.56	Baltruschat ChEMBL	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
6.58	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1