[
  {
    "molid": "mol18077",
    "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F",
        "std_free_energy": -6.385817527770996,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)[NH2+]c1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F",
        "std_free_energy": 4.7443695068359375,
        "relative_population": 0.21357885305063912
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH][nH+]c(OC)c23)c1F",
        "std_free_energy": 5.381289958953857,
        "relative_population": 0.11296585981080595
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2nc[nH+]c3[nH]nc(OC)c23)c1F",
        "std_free_energy": 4.330007553100586,
        "relative_population": 0.32323126358189863
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2[nH+]cnc3[nH]nc(OC)c23)c1F",
        "std_free_energy": 4.249802589416504,
        "relative_population": 0.35022402355665616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]