pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.9	AttenGpKa training set	1	0	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	mol30056	CO[C@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
3.68	AttenGpKa training set	2	1	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	mol30056	CO[C@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1