[
  {
    "molid": "mol17692",
    "smiles": "N=C(N)NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.686708450317383,
        "relative_population": 0.6736415492588036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.695648193359375,
        "relative_population": 0.091986137510231
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -10.596556663513184,
        "relative_population": 0.2264550242137392
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.650744438171387,
        "relative_population": 0.9995423048674744
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]