pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	Baltruschat ChEMBL	0	-1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1	NC[C@H]1CC[C@H](C(=O)[O-])CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
10.6	AttenGpKa training set	0	-1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1	NC[C@H]1CC[C@H](C(=O)[O-])CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
4.1	Baltruschat ChEMBL	1	0	[NH3+]C[C@H]1CC[C@H](C(=O)O)CC1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
4.3	AttenGpKa training set	1	0	[NH3+]C[C@H]1CC[C@H](C(=O)O)CC1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1