[
  {
    "molid": "mol20101",
    "smiles": "CCN(CC)CCS/C(=N\\O)c1nc(C(C)(C)C)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])c1nc(C(C)(C)C)no1",
        "std_free_energy": -6.84329891204834,
        "relative_population": 0.9805583695174666
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)c1nc(C(C)(C)C)no1",
        "std_free_energy": -6.766057968139648,
        "relative_population": 0.8811785885868382
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCS/C(=N\\O)c1[nH+]c(C(C)(C)C)no1",
        "std_free_energy": -4.2681884765625,
        "relative_population": 0.07248581046912446
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]