[
  {
    "molid": "mol21050",
    "smiles": "O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": -5.691684722900391,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1nn[n-]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": -6.367983818054199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]