[
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    "molid": "mol20499",
    "smiles": "CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1",
        "std_free_energy": -8.416528701782227,
        "relative_population": 0.43195025273690435
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        "charge": 1,
        "smiles": "C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1",
        "std_free_energy": -8.604079246520996,
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        "id": "2_1",
        "charge": 2,
        "smiles": "CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc([NH2+]c4nccc(-c5cccnc5)n4)c3)cc2)CC1",
        "std_free_energy": -1.4222832918167114,
        "relative_population": 0.09443445386710454
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        "id": "2_2",
        "charge": 2,
        "smiles": "CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5ccc[nH+]c5)n4)c3)cc2)CC1",
        "std_free_energy": -2.0254597663879395,
        "relative_population": 0.17261824131305206
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        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc([NH2+]c4nccc(-c5cccnc5)n4)c3)cc2)CC1",
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        "relative_population": 0.11801916481470234
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)[nH+]4)c3)cc2)CC1",
        "std_free_energy": -1.048825740814209,
        "relative_population": 0.06500397572119951
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      {
        "id": "2_11",
        "charge": 2,
        "smiles": "CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5cccnc5)cc[nH+]4)c3)cc2)CC1",
        "std_free_energy": -1.1645344495773315,
        "relative_population": 0.07297793547765642
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      {
        "id": "2_13",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1",
        "std_free_energy": -1.595232367515564,
        "relative_population": 0.11226420423300888
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      {
        "id": "2_14",
        "charge": 2,
        "smiles": "C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5ccc[nH+]c5)n4)c3)cc2)CC1",
        "std_free_energy": -2.2413272857666016,
        "relative_population": 0.21420852959356226
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      {
        "id": "2_15",
        "charge": 2,
        "smiles": "C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5cccnc5)cc[nH+]4)c3)cc2)CC1",
        "std_free_energy": -1.483349323272705,
        "relative_population": 0.1003809065557868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]