[
  {
    "molid": "mol18472",
    "smiles": "O=C(Nc1ccc(/N=C2\\NCCN2O)cc1)c1ccc(/N=C2/NCCN2O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(/N=C2\\NCCN2O)cc1)c1ccc(/N=C2/NCCN2O)cc1",
        "std_free_energy": -5.5883893966674805,
        "relative_population": 0.9735000260451557
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(/N=C2\\NCCN2[O-])cc1)c1ccc(/N=C2/NCCN2O)cc1",
        "std_free_energy": 5.27787971496582,
        "relative_population": 0.20350284172521327
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(/N=C2\\NCCN2O)cc1)c1ccc(/N=C2/NCCN2[O-])cc1",
        "std_free_energy": 3.9906771183013916,
        "relative_population": 0.7372172063791854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]