pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.58	AttenGpKa training set	1	0	NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=N1,NC1=N[C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2NN=[NH+][C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=N[C@@H]12	NC1=N[C@H]2NN=N[C@H]2C(N)=N1	mol26189	NC1=NC2NN=NC2C(N)=N1
3.68	AttenGpKa training set	2	1	NC1=N[C@H]2N[NH+]=[NH+][C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2[NH2+]N=N[C@@H]12,NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2[NH2+][NH+]=N[C@H]2C(N)=N1	NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=N1,NC1=N[C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2NN=[NH+][C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=N[C@@H]12	mol26189	NC1=NC2NN=NC2C(N)=N1