pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.235	AttenGpKa training set	0	-1	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CCN1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C-]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29876	C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)[C@H]1C5
8.015	AttenGpKa training set	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29876	C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)[C@H]1C5