[
  {
    "molid": "mol21666",
    "smiles": "C/N=C(\\NC#N)NCCSCc1csc(N=C(N)N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/N=C(\\NC#N)NCCSCc1csc(N=C(N)N)n1",
        "std_free_energy": -4.237404823303223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/N=C(\\NC#N)NCCSCc1csc([NH+]=C(N)N)n1",
        "std_free_energy": -6.926095485687256,
        "relative_population": 0.7017096545956779
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/[NH+]=C(\\NC#N)NCCSCc1csc(N=C(N)N)n1",
        "std_free_energy": -5.8823089599609375,
        "relative_population": 0.2470851947818241
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C/N=C(\\NC#N)NCCSCc1csc(N=C(N)N)[nH+]1",
        "std_free_energy": -4.30841588973999,
        "relative_population": 0.05120515062249805
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]