[
  {
    "molid": "mol21236",
    "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Br",
        "std_free_energy": -6.510336399078369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1[nH+]c(Nc2ccc(C#N)cc2)ncc1Br",
        "std_free_energy": 6.187631130218506,
        "relative_population": 0.1351403412285535
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)[nH+]cc1Br",
        "std_free_energy": 4.736842155456543,
        "relative_population": 0.57657347278888
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Oc1nc([NH2+]c2ccc(C#N)cc2)ncc1Br",
        "std_free_energy": 5.429991245269775,
        "relative_population": 0.28828618598256633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]