pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.67	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
8.43	Baltruschat ChEMBL	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
6.05000019073486	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
6.6100001335144	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
8.9	AttenGpKa training set	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314