[
  {
    "molid": "mol17669",
    "smiles": "NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.227252006530762,
        "relative_population": 0.25499848361457417
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.048956871032715,
        "relative_population": 0.21335607061907866
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.920870780944824,
        "relative_population": 0.5102375353852854
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -10.713640213012695,
        "relative_population": 0.4783156200940074
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.791973114013672,
        "relative_population": 0.5172900325884507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.92,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]