[
  {
    "molid": "mol18486",
    "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1",
        "std_free_energy": -3.621382236480713,
        "relative_population": 0.8464327294285529
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCCc1[nH+]c(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1",
        "std_free_energy": -1.9144902229309082,
        "relative_population": 0.15356727057144712
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1",
        "std_free_energy": -6.524697303771973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]