pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(C(=O)NS(C)(=O)=O)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc(C(=O)[N-]S(C)(=O)=O)nc(SCc2ccccc2)n1	mol18182	C[C@H](CO)Nc1cc(C(=O)NS(C)(=O)=O)nc(SCc2ccccc2)n1