[
  {
    "molid": "mol17809",
    "smiles": "O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3O)o2)S1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3[O-])o2)S1",
        "std_free_energy": 4.371694087982178,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3[O-])o2)S1",
        "std_free_energy": -3.7939581871032715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]