[
  {
    "molid": "mol12593",
    "smiles": "NC(=O)CC(=O)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CC(=O)c1ccccn1",
        "std_free_energy": -5.920424938201904,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]C(=O)CC(=O)c1ccccn1",
        "std_free_energy": -1.0058358907699585,
        "relative_population": 0.25819497860765606
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)[CH-]C(=O)c1ccccn1",
        "std_free_energy": -2.0612072944641113,
        "relative_population": 0.7418050213923439
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.2299995,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.22999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]