pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.6	OCHEM	1	0	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	mol21245	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
7.53	OCHEM	-1	-2	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	mol21245	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2