pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	IUPAC digitized pKa	1	0	CC1(C)CC(=O)C([C@@H]2Nc3cncnc3[NH+]=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2Nc3c[nH+]cnc3N=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[NH2+]c3cncnc3N=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2Nc3cnc[nH+]c3N=C2O)C(=O)C1	CC1(C)CC(=O)C([C@@H]2Nc3cncnc3N=C2O)C(=O)C1	mol8181	CC1(C)CC(=O)C(C2Nc3cncnc3N=C2O)C(=O)C1