pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.56	AttenGpKa training set	-3	-4	Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1	mol30070	Nc1nc2c(ncn2[C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1