[
  {
    "molid": "mol19833",
    "smiles": "COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1",
        "std_free_energy": -7.239369869232178,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)[nH+]3)n2)C1",
        "std_free_energy": -1.5201454162597656,
        "relative_population": 0.06658646871432376
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC1C[NH+](c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1",
        "std_free_energy": -3.336707592010498,
        "relative_population": 0.40955186928693293
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4[nH+]c(C)cc4C)n3)n2)C1",
        "std_free_energy": -1.4337701797485352,
        "relative_population": 0.061076437159992704
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC1CN(c2cccc(-c3cc(NC(C)=O)[nH+]c(-n4nc(C)cc4C)n3)n2)C1",
        "std_free_energy": -1.7228667736053467,
        "relative_population": 0.08155052295939896
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)[nH+]2)C1",
        "std_free_energy": -3.265059232711792,
        "relative_population": 0.38123470187935155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]