pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.28999996185303	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
4.29	AttenGpKa training set	0	-1	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
6.08	AttenGpKa training set	-1	-2	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1