pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.6	OCHEM	1	0	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCC[NH+]4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	mol339	COc1ccc(CN2C(=O)[C@H]3C([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1