[
  {
    "molid": "mol18189",
    "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(OCC(=O)[O-])cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -8.255334854125977,
        "relative_population": 0.9879428072829431
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)[O-])cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -10.476704597473145,
        "relative_population": 0.9999784111180479
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]