[
  {
    "molid": "mol17666",
    "smiles": "NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.700634956359863,
        "relative_population": 0.5740873292641563
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.596635818481445,
        "relative_population": 0.19033437397531822
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.745786666870117,
        "relative_population": 0.22094929412241884
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -10.410809516906738,
        "relative_population": 0.7161780511167327
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.461645126342773,
        "relative_population": 0.27720697247448856
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]