[
  {
    "molid": "mol18041",
    "smiles": "Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12",
        "std_free_energy": -6.275620937347412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12",
        "std_free_energy": 1.926415205001831,
        "relative_population": 0.594641602787669
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncnc2c(C(=O)Nc3c(Cl)ccc([NH2+]S(=O)(=O)CCCF)c3F)csc12",
        "std_free_energy": 3.627647876739502,
        "relative_population": 0.10849739940408833
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12",
        "std_free_energy": 3.718247413635254,
        "relative_population": 0.09909972508069463
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12",
        "std_free_energy": 3.027313470840454,
        "relative_population": 0.19776127272754798
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]