pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	AttenGpKa training set	-4	-5	O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol30136	O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
7.2	AttenGpKa training set	-3	-4	O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	mol30136	O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O