pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.19	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1	mol30035	N=C(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3[C@@H](O)CC[N@]23)cc1