[
  {
    "molid": "mol16166",
    "smiles": "O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(F)cc3)nc1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2",
        "std_free_energy": -6.319502830505371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cn2c([nH+]1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2",
        "std_free_energy": 1.2850483655929565,
        "relative_population": 0.3837412475137596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)[nH+]c1)CC2",
        "std_free_energy": 0.8113499283790588,
        "relative_population": 0.6162587524862404
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]