[
  {
    "molid": "mol29593",
    "smiles": "N=C(N)NC(=O)c1nc(Cl)cnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)cnc1N",
        "std_free_energy": -5.062161445617676,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)cnc1N",
        "std_free_energy": -7.935304641723633,
        "relative_population": 0.7519301358871922
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)cnc1[NH3+]",
        "std_free_energy": -6.53763484954834,
        "relative_population": 0.1858562681404274
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]