[
  {
    "molid": "mol18187",
    "smiles": "C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1",
        "std_free_energy": -6.793222427368164,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](CO)Nc1cc([N-]S(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1",
        "std_free_energy": -3.772739887237549,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]