pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.52	AttenGpKa training set	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17070	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
8.7	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17070	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5