[
  {
    "molid": "mol20486",
    "smiles": "CCN(CC)CCS/C(=N/O)C(=O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N/O)C(=O)c1ccc(Br)cc1",
        "std_free_energy": -4.108985900878906,
        "relative_population": 0.5457026844415597
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N/[O-])C(=O)c1ccc(Br)cc1",
        "std_free_energy": -3.925663471221924,
        "relative_population": 0.4542973155584404
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N/O)C(=O)c1ccc(Br)cc1",
        "std_free_energy": -7.359755039215088,
        "relative_population": 0.9943870661054907
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]