[
  {
    "molid": "mol18384",
    "smiles": "CC(C)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C",
        "std_free_energy": -6.920665740966797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CNC(=O)c1c[nH+]c(Nc2cccc(Cl)c2)cc1C(C)C",
        "std_free_energy": -2.328219175338745,
        "relative_population": 0.7505416639490183
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CNC(=O)c1cnc([NH2+]c2cccc(Cl)c2)cc1C(C)C",
        "std_free_energy": -1.2267159223556519,
        "relative_population": 0.2494583360509816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]