[
  {
    "molid": "mol20091",
    "smiles": "CCN(CC)CCS/C(=N\\O)c1nc(-c2ccccc2)no1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])c1nc(-c2ccccc2)no1",
        "std_free_energy": -6.309024333953857,
        "relative_population": 0.942016324216376
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)c1nc(-c2ccccc2)no1",
        "std_free_energy": -3.5210373401641846,
        "relative_population": 0.05797637557822678
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)CCS/C(=N\\O)c1[nH+]c(-c2ccccc2)no1",
        "std_free_energy": -4.643836498260498,
        "relative_population": 0.07322118716454146
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)c1nc(-c2ccccc2)no1",
        "std_free_energy": -7.152225017547607,
        "relative_population": 0.8995308417950076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]