[
  {
    "molid": "mol17675",
    "smiles": "NCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.492707252502441,
        "relative_population": 0.18962245671956438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.32602310180664,
        "relative_population": 0.16050913787099658
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.697093963623047,
        "relative_population": 0.6323365299600431
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.791147232055664,
        "relative_population": 0.1855924100866795
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.263175964355469,
        "relative_population": 0.8088242564212569
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]