pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	OCHEM	0	-1	[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	N[C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
4.2600002	OCHEM	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
4.3	OCHEM	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
4.82999992370606	QSARToolbox	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1