pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.58	AttenGpKa training set	2	1	NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2[NH2+]N=C[C@H]12,NC1=N[C@@H]2[NH2+][NH+]=C[C@@H]2C(N)=N1	NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=N1,NC1=N[C@@H]2NN=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2NN=C[C@H]12,NC1=N[C@@H]2N[NH+]=C[C@@H]2C(N)=N1	mol26187	NC1=NC2NN=CC2C(N)=N1