[
  {
    "molid": "mol21283",
    "smiles": "O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -8.654411315917969,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccccc1",
        "std_free_energy": -4.424528121948242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]