pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O	Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O	mol30163	Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)C1(O)C(=O)C(C#N)=C(O)C(N(C)C)C1C2O