[
  {
    "molid": "mol20491",
    "smiles": "CCN(CC)CCS/C(=N\\O)c1nnc(-c2ccccc2)o1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)c1nnc(-c2ccccc2)o1",
        "std_free_energy": -3.93497371673584,
        "relative_population": 0.15863612572622676
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])c1nnc(-c2ccccc2)o1",
        "std_free_energy": -5.603360652923584,
        "relative_population": 0.8413434826608124
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)c1nnc(-c2ccccc2)o1",
        "std_free_energy": -7.246518135070801,
        "relative_population": 0.9484073457162658
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]