[
  {
    "molid": "mol17748",
    "smiles": "O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1",
        "std_free_energy": -4.995943069458008,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(C[NH+]3CC4(CCCO4)C3)cc2)C1",
        "std_free_energy": -6.920225620269775,
        "relative_population": 0.9852670958365164
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]