[
  {
    "molid": "mol17665",
    "smiles": "NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.484318733215332,
        "relative_population": 0.25275919471863234
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.515585899353027,
        "relative_population": 0.2607871095047382
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.080072402954102,
        "relative_population": 0.4586057487074547
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.687353134155273,
        "relative_population": 0.7440955821190928
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.582480430603027,
        "relative_population": 0.24648392875760883
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]