[
  {
    "molid": "mol19278",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -8.357771873474121,
        "relative_population": 0.6331840719246808
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -7.766601085662842,
        "relative_population": 0.3505805115654515
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1",
        "std_free_energy": -10.088397979736328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]