[
  {
    "molid": "mol20736",
    "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc(C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc(C#N)cc1",
        "std_free_energy": -3.8623595237731934,
        "relative_population": 0.3932148029470972
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])C(=O)c1ccc(C#N)cc1",
        "std_free_energy": -4.296178340911865,
        "relative_population": 0.6067851970529028
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)C(=O)c1ccc(C#N)cc1",
        "std_free_energy": -6.6789870262146,
        "relative_population": 0.9948420837477822
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]