[
  {
    "molid": "mol20095",
    "smiles": "CCN(CC)CCS/C(=N\\O)c1nc(C)no1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])c1nc(C)no1",
        "std_free_energy": -6.623901844024658,
        "relative_population": 0.9846493651208006
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)c1nc(C)no1",
        "std_free_energy": -6.832686901092529,
        "relative_population": 0.9677407361265293
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]