pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.85	Baltruschat ChEMBL	1	0	CCOC(=O)[C@@H]([NH3+])CCC(=O)NCCSC(=O)c1ccccc1	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)c1ccccc1	mol16962	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)c1ccccc1