pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCSCCc1ccccc1	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCSCCc1ccccc1	mol31975	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCSCCc1ccccc1