pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	IUPAC digitized pKa	0	-1	CC1=N[C@H]2NC(N)=NC(=O)C2=N1	CC1=N[C@H]2[N-]C(N)=NC(=O)C2=N1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1
4.1	IUPAC digitized pKa	2	1	CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=N1,CC1=[NH+][C@H]2NC(N)=NC(=O)C2=[NH+]1	CC1=N[C@H]2NC(N)=[NH+]C(=O)C2=N1,CC1=[NH+][C@H]2NC(N)=NC(=O)C2=N1,CC1=N[C@H]2NC(N)=NC(=O)C2=[NH+]1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1
-1.12	IUPAC digitized pKa	3	2	CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=[NH+]1	CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=N1,CC1=[NH+][C@H]2NC(N)=NC(=O)C2=[NH+]1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1
13.18	IUPAC digitized pKa	-1	-2	CC1=N[C@H]2[N-]C(N)=NC(=O)C2=N1	CC1=N[C@H]2[N-]C([NH-])=NC(=O)C2=N1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1