[
  {
    "molid": "mol18476",
    "smiles": "CCCCc1nc(Cl)c(Cc2nnn[nH]2)n1Cc1ccc(-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1nc(Cl)c(Cc2nnn[nH]2)n1Cc1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -4.326217174530029,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1nc(Cl)c(Cc2nnn[n-]2)n1Cc1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -7.432946681976318,
        "relative_population": 0.11154446296063565
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCc1nc(Cl)c(Cc2nnn[nH]2)n1Cc1ccc(-c2nnn[n-]2)cc1",
        "std_free_energy": -9.508008003234863,
        "relative_population": 0.8884555370393643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]