pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	AttenGpKa training set	0	-1	C[N+](C)(C)[C@@H](CS)C(=O)[O-]	C[N+](C)(C)[C@@H](C[S-])C(=O)[O-]	mol29335	C[N+](C)(C)[C@@H](CS)C(=O)[O-]