[
  {
    "molid": "mol18715",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=N)CC=C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=N)CC=C2",
        "std_free_energy": -6.308385848999023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=N)CC=C2",
        "std_free_energy": -0.5107071995735168,
        "relative_population": 0.126457220718714
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=[NH2+])CC=C2",
        "std_free_energy": -2.112323760986328,
        "relative_population": 0.6273600612963822
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c([nH+]c3ccccc13)C(=N)CC=C2",
        "std_free_energy": -1.1768771409988403,
        "relative_population": 0.2461827179849037
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]