[
  {
    "molid": "mol29692",
    "smiles": "CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -4.860838890075684,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl",
        "std_free_energy": -4.911469459533691,
        "relative_population": 0.09905429879492625
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl",
        "std_free_energy": -6.838130950927734,
        "relative_population": 0.6801610877385963
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl",
        "std_free_energy": -5.46569299697876,
        "relative_population": 0.17241281870443523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]