[
  {
    "molid": "mol17694",
    "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Cl)ccc23)cc1",
        "std_free_energy": -10.768010139465332,
        "relative_population": 0.2746563505870914
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1",
        "std_free_energy": -11.475452423095703,
        "relative_population": 0.5572215772737773
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -10.185433387756348,
        "relative_population": 0.15338390018827883
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -12.074445724487305,
        "relative_population": 0.9999108168453532
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]