[
  {
    "molid": "mol19419",
    "smiles": "CCCCNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3nc12",
        "std_free_energy": -5.321749210357666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNC(=O)c1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3nc12",
        "std_free_energy": -8.02264404296875,
        "relative_population": 0.3909852439735654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3[nH+]c12",
        "std_free_energy": -8.433857917785645,
        "relative_population": 0.5898591000425477
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]