pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.0	AttenGpKa training set	1	0	C[n+]1cnc(S)c2ccccc21	C[n+]1cnc([S-])c2ccccc21	mol26349	C[n+]1cnc(S)c2ccccc21