pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	AttenGpKa training set	0	-1	Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol30045	Nc1nccc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O