[
  {
    "molid": "mol21426",
    "smiles": "CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1",
        "std_free_energy": -6.838468551635742,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)N1CC[NH+](Cc2nnc(-c3cccc(Cl)c3)o2)CC1",
        "std_free_energy": -4.892000675201416,
        "relative_population": 0.9851495347920661
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]