[
  {
    "molid": "mol17111",
    "smiles": "CC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CN(Cc1ccc(C#N)cc1)C(=O)/C=C/[C@@H](C)Cl",
        "std_free_energy": -6.929725646972656,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CN(Cc1ccc(C#N)cc1)C(=[OH+])/C=C/[C@@H](C)Cl",
        "std_free_energy": 6.162164211273193,
        "relative_population": 0.9852479445788923
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]