pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.0	AttenGpKa training set	2	1	[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1,[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	mol30047	N#Cc1ccc([C@H]2[C@@H]3C(C(=O)N(Cc4ccc(F)cc4)C3O)[C@@H]3CC(F)(F)CN32)cc1