pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.07999992370606	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	mol29802	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5
8.1	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	mol29802	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5