pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	Datawarrior	1	0	C[NH+](C)c1ccc(SC#N)cc1	CN(C)c1ccc(SC#N)cc1	mol12580	CN(C)c1ccc(SC#N)cc1
3.04	AttenGpKa training set	1	0	C[NH+](C)c1ccc(SC#N)cc1	CN(C)c1ccc(SC#N)cc1	mol12580	CN(C)c1ccc(SC#N)cc1