[
  {
    "molid": "mol7635",
    "smiles": "CNc1nc(NC(C)C)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(NC(C)C)nc(OC)n1",
        "std_free_energy": -6.979313373565674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(NC(C)C)nc(OC)[nH+]1",
        "std_free_energy": 0.470082551240921,
        "relative_population": 0.13706775369551374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(OC)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.4238632023334503,
        "relative_population": 0.14355162190018525
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(NC(C)C)[nH+]c(OC)n1",
        "std_free_energy": 0.4635713994503021,
        "relative_population": 0.13796313446215472
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(NC(C)C)nc(OC)n1",
        "std_free_energy": -0.13155969977378845,
        "relative_population": 0.2501642262298463
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc([NH2+]C(C)C)nc(OC)n1",
        "std_free_energy": -0.41232532262802124,
        "relative_population": 0.33125326371229996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]