pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O	Cc1nc2c(=O)[nH]c(=O)[n-]c2n(CCO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(CCO)c1=O	mol8196	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O
13.1	IUPAC digitized pKa	-2	-3	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CCO)c1=O	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CC[O-])c1=O	mol8196	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O
13.15	AttenGpKa training set	-2	-3	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CCO)c1=O	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CC[O-])c1=O	mol8196	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O