[
  {
    "molid": "mol5264",
    "smiles": "CNc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -3.8469960689544678,
        "relative_population": 0.2337795916723241
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1ccc(C(=O)O)cc1",
        "std_free_energy": -5.034087181091309,
        "relative_population": 0.7662204083276759
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccc(C(=O)O)cc1",
        "std_free_energy": 3.844356060028076,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -9.287263870239258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.03999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]