[
  {
    "molid": "mol20093",
    "smiles": "CCN(CC)CCS/C(=N\\O)c1nc(-c2cccc3ccccc23)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])c1nc(-c2cccc3ccccc23)no1",
        "std_free_energy": -5.76475715637207,
        "relative_population": 0.8964299083746387
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)c1nc(-c2cccc3ccccc23)no1",
        "std_free_energy": -3.6064670085906982,
        "relative_population": 0.10355780493368903
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)c1nc(-c2cccc3ccccc23)no1",
        "std_free_energy": -6.983595371246338,
        "relative_population": 0.9451965603568411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]