pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.3	AttenGpKa training set	1	0	Nc1ccn([C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=[OH+])n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[OH2+])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	mol29645	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1