[
  {
    "molid": "mol18244",
    "smiles": "N=C(Nc1nsc2ccccc12)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(Nc1nsc2ccccc12)c1ccc(Cl)cc1",
        "std_free_energy": -5.112505912780762,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(Nc1[nH+]sc2ccccc12)c1ccc(Cl)cc1",
        "std_free_energy": -0.37682706117630005,
        "relative_population": 0.25539907290846375
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH2+]=C(Nc1nsc2ccccc12)c1ccc(Cl)cc1",
        "std_free_energy": -1.4468481540679932,
        "relative_population": 0.7446009270915362
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]