[
  {
    "molid": "mol29653",
    "smiles": "N=C(N)NC(=O)c1nc(Cl)c(S)nc1N",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(S)nc1N",
        "std_free_energy": -3.4329140186309814,
        "relative_population": 0.08061542388040087
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)c([S-])nc1N",
        "std_free_energy": -5.858246803283691,
        "relative_population": 0.9114372773033069
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)c(S)nc1N",
        "std_free_energy": -3.7882354259490967,
        "relative_population": 0.9801149397188824
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]