pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8	OCHEM	1	0	CCC[S@@+]([O-])CCC[NH+](CC)C[C@H](O)COc1ccc(C#N)cc1	CCC[S@@+]([O-])CCCN(CC)C[C@H](O)COc1ccc(C#N)cc1	mol31921	CCC[S+]([O-])CCCN(CC)CC(O)COc1ccc(C#N)cc1