[
  {
    "molid": "mol34986",
    "smiles": "CCC(C)(C)NC(=NC#N)Nc1cccnc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC(C)(C)NC(=NC#N)[N-]c1cccnc1",
        "std_free_energy": 1.471562385559082,
        "relative_population": 0.9912048639069098
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCC(C)(C)[N-]C(=NC#N)[N-]c1cccnc1",
        "std_free_energy": 8.509532928466797,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1800003051758,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]