[
  {
    "molid": "mol35170",
    "smiles": "CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C",
        "std_free_energy": -4.847857475280762,
        "relative_population": 0.1724082826922465
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)[O-])=C1C",
        "std_free_energy": -6.4165120124816895,
        "relative_population": 0.8275917173077535
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)[O-])=C1C",
        "std_free_energy": -7.578756809234619,
        "relative_population": 0.9998948522905391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]