[
  {
    "molid": "mol17679",
    "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccccc3nc2c1",
        "std_free_energy": -8.551218032836914,
        "relative_population": 0.16656672382722898
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccccc3[nH+]c2c1",
        "std_free_energy": -8.718896865844727,
        "relative_population": 0.19697460382996362
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccccc3nc2c1",
        "std_free_energy": -9.847329139709473,
        "relative_population": 0.6088105160005831
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccccc3[nH+]c2c1",
        "std_free_energy": -10.490006446838379,
        "relative_population": 0.5612325494379483
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccccc3nc2c1",
        "std_free_energy": -10.232553482055664,
        "relative_population": 0.4338428542176331
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]