pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.17	OCHEM	0	-1	C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol59	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
1.25	OCHEM	1	0	C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	mol59	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
7.84	OCHEM	-1	-2	C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol59	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O