pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.81	IUPAC digitized pKa	0	-1	CC(=O)C[C@@H]1Nc2ncncc2N=C1O	CC(=O)C[C@@H]1Nc2ncncc2N=C1[O-]	mol4704	CC(=O)CC1Nc2ncncc2N=C1O
4.69	IUPAC digitized pKa	1	0	CC(=O)C[C@@H]1Nc2ncncc2[NH+]=C1O,CC(=O)C[C@@H]1Nc2nc[nH+]cc2N=C1O,CC(=O)C[C@@H]1Nc2[nH+]cncc2N=C1O	CC(=O)C[C@@H]1Nc2ncncc2N=C1O	mol4704	CC(=O)CC1Nc2ncncc2N=C1O