[
  {
    "molid": "mol17683",
    "smiles": "NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.538496971130371,
        "relative_population": 0.33387734557515675
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.573997497558594,
        "relative_population": 0.34594306972163147
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.379803657531738,
        "relative_population": 0.2848835166221982
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.165212631225586,
        "relative_population": 0.2511784636107887
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.240437507629395,
        "relative_population": 0.7361166317964237
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]