[
  {
    "molid": "mol16741",
    "smiles": "COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -5.156106948852539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)C2=CCN(C)CC2)cc1[NH2+]c1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -6.268714904785156,
        "relative_population": 0.08189047298377863
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)C2=CC[NH+](C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1",
        "std_free_energy": -8.516050338745117,
        "relative_population": 0.7748876825187407
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1nc(-c2cnn3ccccc23)c(Cl)c[nH+]1",
        "std_free_energy": -6.235880374908447,
        "relative_population": 0.07924530191984595
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)[nH+]1",
        "std_free_energy": -5.853492736816406,
        "relative_population": 0.054063565390316114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]