[
  {
    "molid": "mol20490",
    "smiles": "CCN(CC)CCS/C(=N/O)c1nonc1C",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N/[O-])c1nonc1C",
        "std_free_energy": -5.894641876220703,
        "relative_population": 0.9403300819279431
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N/O)c1nonc1C",
        "std_free_energy": -7.4047465324401855,
        "relative_population": 0.9657529765511059
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]