pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.47	IUPAC digitized pKa	0	-1	CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1	CC(=O)CC1=Nc2c([O-])nc(N)nc2N(c2ccccc2)C1	mol8033	CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1
-0.97	IUPAC digitized pKa	1	0	CC(=O)CC1=Nc2c(O)nc(N)[nH+]c2N(c2ccccc2)C1,CC(=O)CC1=Nc2c(O)nc(N)nc2[NH+](c2ccccc2)C1,CC(=O)CC1=Nc2c(O)nc([NH3+])nc2N(c2ccccc2)C1,CC(=O)CC1=Nc2c(nc(N)[nH+]c2O)N(c2ccccc2)C1,CC(=O)CC1=[NH+]c2c(O)nc(N)nc2N(c2ccccc2)C1	CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1	mol8033	CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1