[
  {
    "molid": "mol16085",
    "smiles": "N/C(=N\\O)Nc1ccc(Oc2ccc(N/C(N)=N/O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N/C(=N\\O)Nc1ccc(Oc2ccc(N/C(N)=N/O)cc2)cc1",
        "std_free_energy": -6.368031024932861,
        "relative_population": 0.9999699963693827
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N/C(=N\\O)Nc1ccc(Oc2ccc(N/C(N)=[NH+]/O)cc2)cc1",
        "std_free_energy": -2.3823938369750977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]