[
  {
    "molid": "mol18918",
    "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)n2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)n2)c(OC)c1",
        "std_free_energy": -6.230874538421631,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c([NH3+])n2)c(OC)c1",
        "std_free_energy": 0.0015936046838760376,
        "relative_population": 0.4484430936239154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)[nH+]2)c(OC)c1",
        "std_free_energy": -0.20536962151527405,
        "relative_population": 0.5515569063760846
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]