pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.4	AttenGpKa training set	2	1	Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1[OH2+]	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	mol29914	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)[C@@H](O)[C@H]1O