[
  {
    "molid": "mol20489",
    "smiles": "CCN(CC)CCS/C(=N/O)c1nsnc1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N/[O-])c1nsnc1C",
        "std_free_energy": -4.619044303894043,
        "relative_population": 0.7487127208633918
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N/O)c1nsnc1C",
        "std_free_energy": -3.526921272277832,
        "relative_population": 0.25119570287983767
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N/O)c1nsnc1C",
        "std_free_energy": -8.416548728942871,
        "relative_population": 0.8832921335304176
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)CCS/C(=N/O)c1ns[nH+]c1C",
        "std_free_energy": -5.763929843902588,
        "relative_population": 0.0622424412891199
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]