[
  {
    "molid": "mol19391",
    "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1",
        "std_free_energy": -4.994719505310059,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(OC)ccc23)c(OC)c1",
        "std_free_energy": -9.358864784240723,
        "relative_population": 0.46936434445582664
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(OC)ccc23)c(OC)c1",
        "std_free_energy": -9.398696899414062,
        "relative_population": 0.4884374586095317
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]