pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	Baltruschat ChEMBL	1	0	COc1ccc([C@@H](C#N)[NH+]2CCCCC2)cc1O	COc1ccc([C@@H](C#N)N2CCCCC2)cc1O	mol16353	COc1ccc(C(C#N)N2CCCCC2)cc1O