[
  {
    "molid": "mol19701",
    "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1",
        "std_free_energy": -5.563246726989746,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCC[NH+]2CCN(C)CC2)nc1",
        "std_free_energy": -6.849360466003418,
        "relative_population": 0.3964140629415343
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CC[NH+](C)CC2)nc1",
        "std_free_energy": -7.207706928253174,
        "relative_population": 0.5672531862862251
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]