pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.92	IUPAC digitized pKa	0	-1	Nc1cnc2c(O)ncnc2n1	Nc1cnc2c([O-])ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1
8.87	AttenGpKa training set	0	-1	Nc1cnc2c(O)ncnc2n1	Nc1cnc2c([O-])ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1
1.23	AttenGpKa training set	1	0	Nc1c[nH+]c2c(O)ncnc2n1,Nc1cnc2c(O)[nH+]cnc2n1,Nc1cnc2c(O)nc[nH+]c2n1,Nc1cnc2c(O)ncnc2[nH+]1,[NH3+]c1cnc2c(O)ncnc2n1	Nc1cnc2c(O)ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1