pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	1	0	O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc(O)sc12	O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12	mol31988	O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12