[
  {
    "molid": "mol16747",
    "smiles": "N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2",
        "std_free_energy": -4.354363441467285,
        "relative_population": 0.9980422101180578
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N#Cc1c(-c2ccc(C(=O)[O-])cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2",
        "std_free_energy": -9.443543434143066,
        "relative_population": 0.9924467078792393
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]