pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.97	AttenGpKa training set	-3	-4	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H]([O-])C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-]([O-])C2=O	COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-]([O-])C2=O	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
13.87	AttenGpKa training set	-3	-4	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H]([O-])C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-]([O-])C2=O	COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-]([O-])C2=O	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
6.58	AttenGpKa training set	-1	-2	COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C@@H](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2	COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H](O)C2=O	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2