[
  {
    "molid": "mol20420",
    "smiles": "O=C(NCc1cccnc1)C1=CCCC1C(=O)N1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCc1cccnc1)C1=CCC[C@@H]1C(=O)N1CCCC1",
        "std_free_energy": -6.309333324432373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NCc1ccc[nH+]c1)C1=CCC[C@@H]1C(=O)N1CCCC1",
        "std_free_energy": -2.1461539268493652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]