[
  {
    "molid": "mol20488",
    "smiles": "CCN(CC)CCS/C(=N/O)c1cnsn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N/O)c1cnsn1",
        "std_free_energy": -3.3919506072998047,
        "relative_population": 0.2368684226529998
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N/[O-])c1cnsn1",
        "std_free_energy": -4.561624526977539,
        "relative_population": 0.762939493966293
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N/O)c1cnsn1",
        "std_free_energy": -8.487092971801758,
        "relative_population": 0.9013175122691752
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]