[
  {
    "molid": "mol18330",
    "smiles": "Cc1cc(C(=O)N2CCCC2c2cnc(-c3cccc(Cl)c3)cc2C)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)N2CCC[C@H]2c2cnc(-c3cccc(Cl)c3)cc2C)no1",
        "std_free_energy": -5.955792427062988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)N2CCC[C@H]2c2cnc(-c3cccc(Cl)c3)cc2C)[nH+]o1",
        "std_free_energy": 0.041783757507801056,
        "relative_population": 0.16539113217341375
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)N2CCC[C@H]2c2c[nH+]c(-c3cccc(Cl)c3)cc2C)no1",
        "std_free_energy": -1.5768662691116333,
        "relative_population": 0.8346088678265863
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]