[
  {
    "molid": "mol17601",
    "smiles": "O=[N+]([O-])/N=C1\\NCCN1Cc1ccc(Cl)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])/N=C1\\NCCN1Cc1ccc(Cl)nc1",
        "std_free_energy": -7.73488712310791,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])/[NH+]=C1\\NCCN1Cc1ccc(Cl)nc1",
        "std_free_energy": -1.0332094430923462,
        "relative_population": 0.9858932605099118
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])/[NH+]=C1\\NCCN1Cc1ccc(Cl)[nH+]c1",
        "std_free_energy": 11.274850845336914,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])/N=C1\\[N-]CCN1Cc1ccc(Cl)nc1",
        "std_free_energy": 2.0850439071655273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1199998855591,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]