[
  {
    "molid": "mol20413",
    "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12",
        "std_free_energy": -6.99737548828125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1[nH+]n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12",
        "std_free_energy": 3.474825859069824,
        "relative_population": 0.13765458275970197
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)[nH+]c12",
        "std_free_energy": 2.0980141162872314,
        "relative_population": 0.5454217053052955
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH2+]CCCCCCO)ccc3OCC)nc12",
        "std_free_energy": 2.6409122943878174,
        "relative_population": 0.31692371193500235
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]