[
  {
    "molid": "mol18191",
    "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -5.331173896789551,
        "relative_population": 0.5906330221396876
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(CCC(=O)[O-])cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -4.964591026306152,
        "relative_population": 0.40936697786031234
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C",
        "std_free_energy": 1.2780044078826904,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]