pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.35	AttenGpKa training set	-1	-2	CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[nH+]c2=O)C[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC	mol30105	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(O)OCC