pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.36	IUPAC digitized pKa	0	-1	CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1	CC(=O)CC1=Nc2c([O-])nc(N)nc2N(C)C1	mol8032	CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1
-1.35	IUPAC digitized pKa	3	2	CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])[nH+]c2[NH+](C)C1,CC(=O)CC1=[NH+]c2c(nc(N)[nH+]c2O)[NH+](C)C1,CC(=O)CC1=[NH+]c2c(O)nc(N)[nH+]c2[NH+](C)C1	CC(=O)CC1=[NH+]c2c(O)nc(N)nc2[NH+](C)C1,CC(=O)CC1=Nc2c([O-])nc([NH3+])[nH+]c2[NH+](C)C1,CC(=O)CC1=Nc2c(O)nc(N)[nH+]c2[NH+](C)C1,CC(=O)CC1=[NH+]c2c([O-])nc(N)[nH+]c2[NH+](C)C1,CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])nc2[NH+](C)C1,CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])[nH+]c2N(C)C1	mol8032	CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1