[
  {
    "molid": "mol20279",
    "smiles": "N#CNS(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CNS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -3.2015864849090576,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C[N-]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -11.570816040039062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]