pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	1	0	Cc1ccc(CCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)s1	Cc1ccc(CCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)s1,Cc1ccc(CCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)s1	mol31938	Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1