[
  {
    "molid": "mol16743",
    "smiles": "COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -4.390985012054443,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)/C=C/C[NH+](C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -8.68093490600586,
        "relative_population": 0.7015544632081908
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nc(-c2cnn3ccccc23)c(Cl)c[nH+]1",
        "std_free_energy": -6.064444541931152,
        "relative_population": 0.05125474354288055
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)[nH+]1",
        "std_free_energy": -6.329930782318115,
        "relative_population": 0.06683951255967537
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)/C=C/CN(C)C)cc1[NH2+]c1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -7.252371788024902,
        "relative_population": 0.16812965147907016
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]