pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.15	AttenGpKa training set	1	0	C[C@H](O)C[NH+]1CCN(C[C@@H](C)O)C[C@@H]1C,C[C@H](O)CN1CC[NH+](C[C@@H](C)O)C[C@@H]1C	C[C@H](O)CN1CCN(C[C@@H](C)O)C[C@@H]1C	mol24639	CC(O)CN1CCN(CC(C)O)C(C)C1
3.63	AttenGpKa training set	2	1	C[C@H](O)C[NH+]1CC[NH+](C[C@@H](C)O)C[C@@H]1C	C[C@H](O)C[NH+]1CCN(C[C@@H](C)O)C[C@@H]1C,C[C@H](O)CN1CC[NH+](C[C@@H](C)O)C[C@@H]1C	mol24639	CC(O)CN1CCN(CC(C)O)C(C)C1