[
  {
    "molid": "mol16737",
    "smiles": "N=C(NCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(NCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl",
        "std_free_energy": -6.805583953857422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=C(NCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl",
        "std_free_energy": -4.5410308837890625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]