pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	OCHEM	0	-1	C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12	mol31957	C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12