[
  {
    "molid": "mol38021",
    "smiles": "CN1C(N)=CC=NC1S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(N)=CC=N[C@H]1S",
        "std_free_energy": -6.740157604217529,
        "relative_population": 0.9644310971415798
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C([NH3+])=CC=N[C@H]1S",
        "std_free_energy": -0.6496226191520691,
        "relative_population": 0.37597780851694734
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1C(N)=CC=[NH+][C@H]1S",
        "std_free_energy": -1.0830473899841309,
        "relative_population": 0.5799575391963644
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]