[
  {
    "molid": "mol34670",
    "smiles": "CC(=NNC(=S)NN=C(C)c1ccccn1)c1ccccn1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=N[N-]C(=S)NN=C(C)c1ccccn1)c1ccccn1",
        "std_free_energy": -0.41661593317985535,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=N[N-]C(=S)[N-]N=C(C)c1ccccn1)c1ccccn1",
        "std_free_energy": 8.661003112792969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]