[
  {
    "molid": "mol18038",
    "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F",
        "std_free_energy": -6.723696708679199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)[NH2+]c1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F",
        "std_free_energy": 4.043420314788818,
        "relative_population": 0.2714551064579668
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]nc(OC)c3c2)c1F",
        "std_free_energy": 3.528651714324951,
        "relative_population": 0.4542126009309252
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH][nH+]c(OC)c3c2)c1F",
        "std_free_energy": 4.032876968383789,
        "relative_population": 0.27433229261110803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]