[
  {
    "molid": "mol17677",
    "smiles": "COc1cc(NS(=O)(=O)CCCCN)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -9.447303771972656,
        "relative_population": 0.6403125733162748
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)CCCCN)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -8.300276756286621,
        "relative_population": 0.20335016367540606
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)CCCCN)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -7.9191575050354,
        "relative_population": 0.1389077697605436
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -7.318404674530029,
        "relative_population": 0.1971914987896166
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -8.710658073425293,
        "relative_population": 0.7934803139709915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]