[
  {
    "molid": "mol38308",
    "smiles": "N=C(N)Nc1nccc(-c2csc(NC(=N)N)n2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)Nc1nccc(-c2csc(NC(N)=[NH2+])n2)n1",
        "std_free_energy": -8.458688735961914,
        "relative_population": 0.3555503731293072
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)Nc1nccc(-c2csc(NC(=N)N)n2)[nH+]1",
        "std_free_energy": -7.277091979980469,
        "relative_population": 0.10907875887439208
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(-c2csc(NC(=N)N)n2)cc[nH+]1",
        "std_free_energy": -7.417381763458252,
        "relative_population": 0.12550680287372643
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(-c2ccnc(NC(N)=[NH2+])n2)cs1",
        "std_free_energy": -8.404389381408691,
        "relative_population": 0.33675901354683235
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N=C(N)Nc1nccc(-c2csc(NC(=N)N)[nH+]2)n1",
        "std_free_energy": -6.876919269561768,
        "relative_population": 0.07310505157574208
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[NH2+])Nc1nccc(-c2csc(NC(N)=[NH2+])n2)n1",
        "std_free_energy": -8.519176483154297,
        "relative_population": 0.9987102011633524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]