[
  {
    "molid": "mol21198",
    "smiles": "Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(-c2cccs2)nc(C(=O)[O-])c(O)c1=O",
        "std_free_energy": -10.783418655395508,
        "relative_population": 0.9847563834679934
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(-c2cccs2)nc(C(=O)[O-])c([O-])c1=O",
        "std_free_energy": -3.893449306488037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]