pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.55	AttenGpKa training set	0	-1	Nc1nc2nc(O)[nH]c2c(=O)[nH]1	Nc1nc2nc([O-])[nH]c2c(=O)[nH]1,Nc1nc2nc(O)[n-]c2c(=O)[nH]1	mol29529	Nc1nc2nc(O)[nH]c2c(=O)[nH]1
-0.1	AttenGpKa training set	2	1	Nc1[nH]c(=O)c2[nH]c(O)[nH+]c2[nH+]1,[NH3+]c1nc2[nH+]c(O)[nH]c2c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH]c(O)nc2[nH+]1	Nc1[nH]c(=O)c2[nH]c(O)nc2[nH+]1,Nc1nc2nc(O)[nH]c2c(=[OH+])[nH]1,Nc1nc2[nH+]c(O)[nH]c2c(=O)[nH]1,[NH3+]c1nc2nc(O)[nH]c2c(=O)[nH]1	mol29529	Nc1nc2nc(O)[nH]c2c(=O)[nH]1