[
  {
    "molid": "mol36536",
    "smiles": "CNC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1",
        "std_free_energy": -6.565699100494385,
        "relative_population": 0.2795063162170212
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -6.207428932189941,
        "relative_population": 0.19534255746428575
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -7.185164451599121,
        "relative_population": 0.5193044093255734
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -1.695359230041504,
        "relative_population": 0.18705014780937224
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CNC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1",
        "std_free_energy": -2.8464832305908203,
        "relative_population": 0.5914048164627942
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -1.8586456775665283,
        "relative_population": 0.2202279615035658
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.67000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]