[
  {
    "molid": "mol7853",
    "smiles": "Cc1nc(C(N)=O)c2cc(F)ccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C(N)=O)c2cc(F)ccc2n1",
        "std_free_energy": -7.454855442047119,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1",
        "std_free_energy": 3.5511999130249023,
        "relative_population": 0.20757696922431834
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1",
        "std_free_energy": 2.211606740951538,
        "relative_population": 0.7924230307756815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]