[
  {
    "molid": "mol20775",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2n[nH]cc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2n[nH]cc2C1",
        "std_free_energy": -6.153576850891113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2[nH+][nH]cc2C1",
        "std_free_energy": 2.327838659286499,
        "relative_population": 0.4032092087254033
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2n[nH]cc2C1",
        "std_free_energy": 1.935727596282959,
        "relative_population": 0.5967907912745967
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]