pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.78	AttenGpKa training set	0	-1	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
6.64	AttenGpKa training set	-1	-2	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
12.26	AttenGpKa training set	-4	-5	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
10.71	AttenGpKa training set	-2	-3	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
9.66	AttenGpKa training set	-2	-3	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O