[
  {
    "molid": "mol17226",
    "smiles": "CCC(C)CNC1=NS(=O)(=O)c2sc(Cl)cc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](C)CNC1=NS(=O)(=O)c2sc(Cl)cc2N1",
        "std_free_energy": -6.21990966796875,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@H](C)CNC1=NS(=O)(=O)c2sc(Cl)cc2[N-]1",
        "std_free_energy": -0.4952061176300049,
        "relative_population": 0.9902862247919206
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]