pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.73	AttenGpKa training set	-1	-2	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	mol30139	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OCC