[
  {
    "molid": "mol17670",
    "smiles": "NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.3346405029296875,
        "relative_population": 0.1892564741914922
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.52462100982666,
        "relative_population": 0.6220892731219572
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.235558032989502,
        "relative_population": 0.17140353522299484
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -5.962742805480957,
        "relative_population": 0.16284545506674158
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.587178707122803,
        "relative_population": 0.8265310827737365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]