pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	IUPAC digitized pKa	0	-1	CC1=N[C@@]2(O)NC(O)=NC=C2N1Cc1ccccc1	CC1=N[C@@]2(O)NC([O-])=NC=C2N1Cc1ccccc1	mol8268	CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1
0.91	IUPAC digitized pKa	2	1	CC1=[NH+][C@@]2(O)NC(O)=[NH+]C=C2N1Cc1ccccc1	CC1=N[C@@]2(O)NC(O)=[NH+]C=C2N1Cc1ccccc1,CC1=[NH+][C@@]2(O)NC(O)=NC=C2N1Cc1ccccc1	mol8268	CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1