[
  {
    "molid": "mol17696",
    "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(N)=[NH2+])cc3)c3cccc(C)c3nc12",
        "std_free_energy": -12.126675605773926,
        "relative_population": 0.6677799421949009
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3nc12",
        "std_free_energy": -10.967730522155762,
        "relative_population": 0.20956073623864296
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3[nH+]c12",
        "std_free_energy": -10.329471588134766,
        "relative_population": 0.1106923435949689
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(N)=[NH2+])cc3)c3cccc(C)c3[nH+]c12",
        "std_free_energy": -12.29445743560791,
        "relative_population": 0.9999133054074311
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]