[
  {
    "molid": "mol20670",
    "smiles": "C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1",
        "std_free_energy": -4.384337425231934,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC([NH-])=N1",
        "std_free_energy": 10.260114669799805,
        "relative_population": 0.05339342359709783
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@]1(c2cc([N-]C(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1",
        "std_free_energy": 7.384918689727783,
        "relative_population": 0.9466065764029021
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]