pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	AttenGpKa training set	1	0	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)[NH+]1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21	mol30014	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21