[
  {
    "molid": "mol20102",
    "smiles": "CCN(CC)CCS/C(=N\\O)c1nc(Cc2ccccc2)no1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])c1nc(Cc2ccccc2)no1",
        "std_free_energy": -6.362957000732422,
        "relative_population": 0.9574981893034572
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCS/C(=N\\O)c1[nH+]c(Cc2ccccc2)no1",
        "std_free_energy": -4.039504528045654,
        "relative_population": 0.05117134965321107
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)c1nc(Cc2ccccc2)no1",
        "std_free_energy": -6.939584255218506,
        "relative_population": 0.9300696962196131
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]