[
  {
    "molid": "mol17684",
    "smiles": "NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.838521957397461,
        "relative_population": 0.5713966021567769
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.929503440856934,
        "relative_population": 0.23022682686750298
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.62816047668457,
        "relative_population": 0.17032733106404188
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -10.211512565612793,
        "relative_population": 0.8148562990160947
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.701014518737793,
        "relative_population": 0.17992025601607115
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]