pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	OCHEM	1	0	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)[NH+]2CCC[C@@H]32)cc1	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1	mol279	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1