pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	Baltruschat ChEMBL	1	0	O=C1N=[S@](=O)([NH2+]c2ccccc2)c2ccccc21,O=C1[NH+]=[S@](=O)(Nc2ccccc2)c2ccccc21	O=C1N=[S@](=O)(Nc2ccccc2)c2ccccc21	mol19012	O=C1N=S(=O)(Nc2ccccc2)c2ccccc21