[
  {
    "molid": "mol19407",
    "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1",
        "std_free_energy": -5.80707311630249,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1",
        "std_free_energy": -6.810928821563721,
        "relative_population": 0.40908840645354444
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1",
        "std_free_energy": -7.119207382202148,
        "relative_population": 0.5568020807663473
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]