pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	IUPAC digitized pKa	0	-1	CS(=O)(=O)c1nc2ncncc2[nH]1	CS(=O)(=O)c1nc2ncncc2[n-]1	mol8326	CS(=O)(=O)c1nc2ncncc2[nH]1
4.87	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2ncncc2[nH]1	CS(=O)(=O)c1nc2ncncc2[n-]1	mol8326	CS(=O)(=O)c1nc2ncncc2[nH]1
0.42	IUPAC digitized pKa	1	0	CS(=O)(=O)c1nc2[nH+]cncc2[nH]1,CS(=O)(=O)c1[nH]c2cncnc2[nH+]1,CS(=O)(=O)c1nc2nc[nH+]cc2[nH]1	CS(=O)(=O)c1nc2ncncc2[nH]1	mol8326	CS(=O)(=O)c1nc2ncncc2[nH]1