pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.93	AttenGpKa training set	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c2cc1C	mol29973	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C