[
  {
    "molid": "mol7625",
    "smiles": "CNc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N)nc(N)n1",
        "std_free_energy": -6.9577317237854,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)nc(N)n1",
        "std_free_energy": -2.851942777633667,
        "relative_population": 0.3506141656661252
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(N)nc([NH3+])n1",
        "std_free_energy": -2.55357027053833,
        "relative_population": 0.2601644337583338
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(N)nc(N)[nH+]1",
        "std_free_energy": -2.1909682750701904,
        "relative_population": 0.18103889056309147
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(N)[nH+]c(N)n1",
        "std_free_energy": -2.330671548843384,
        "relative_population": 0.2081825100124495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]