[
  {
    "molid": "mol21629",
    "smiles": "CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccc(Cl)cc1C)O2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccc(Cl)cc1C)O2",
        "std_free_energy": -5.740910530090332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1cc2c([nH+]c(C)n2C)c2c1CC[C@@H](c1ccc(Cl)cc1C)O2",
        "std_free_energy": -4.3399505615234375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]