pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.82	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)[nH]cnc2[nH]c1=O	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O
10.02	IUPAC digitized pKa	-1	-2	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	Cc1nc2c(=O)[n-]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O
6.82	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	Cc1nc2c(=O)[n-]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O