pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.29	AttenGpKa training set	0	-1	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1	mol29912	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1
9.45	AttenGpKa training set	-2	-3	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[n-]1	mol29912	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1