pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.21	AttenGpKa training set	0	-1	SCCOCCS	[S-]CCOCCS	mol28194	SCCOCCS
9.91	AttenGpKa training set	-1	-2	[S-]CCOCCS	[S-]CCOCC[S-]	mol28194	SCCOCCS