[
  {
    "molid": "mol12591",
    "smiles": "NC(=O)CC(=O)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CC(=O)c1ccncc1",
        "std_free_energy": -5.34477424621582,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]C(=O)CC(=O)c1ccncc1",
        "std_free_energy": -0.3191160559654236,
        "relative_population": 0.15830537565781566
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)[CH-]C(=O)c1ccncc1",
        "std_free_energy": -1.9900074005126953,
        "relative_population": 0.8416946243421843
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9099998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]