[
  {
    "molid": "mol17965",
    "smiles": "C1=C(CS/C(=N\\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=C(CS/C(=N\\C2CCCCC2)NC2CCCCC2)N2CC[NH+]=C2S1",
        "std_free_energy": -7.976348876953125,
        "relative_population": 0.3987113996586092
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=C(CS/C(NC2CCCCC2)=[NH+]\\C2CCCCC2)N2CCN=C2S1",
        "std_free_energy": -8.387186050415039,
        "relative_population": 0.6012886003413909
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1=C(CS/C(NC2CCCCC2)=[NH+]\\C2CCCCC2)N2CC[NH+]=C2S1",
        "std_free_energy": -7.556873321533203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]