[
  {
    "molid": "mol16742",
    "smiles": "COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -5.2569804191589355,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)C2=CCCN(C)C2)cc1[NH2+]c1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -6.236147403717041,
        "relative_population": 0.0839350900663414
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)C2=CCC[NH+](C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -8.520977020263672,
        "relative_population": 0.8245793515293531
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]