[
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    "molid": "mol19832",
    "smiles": "CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cccc(N3CCOCC3)[nH+]2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -2.4887490272521973,
        "relative_population": 0.19441429440693286
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      {
        "id": "1_3",
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        "smiles": "CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)[nH+]1",
        "std_free_energy": -1.5012249946594238,
        "relative_population": 0.0724189052563294
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        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)[nH+]c(-n2nc(C)cc2C)n1",
        "std_free_energy": -1.27229905128479,
        "relative_population": 0.0576010872997543
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -3.6618549823760986,
        "relative_population": 0.6283500246851594
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)nc(-n2nc(C)cc2C)[nH+]1",
        "std_free_energy": 7.739924907684326,
        "relative_population": 0.12945393087216098
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)[nH+]2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": 5.932613372802734,
        "relative_population": 0.7888976620719212
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)[nH+]c(-n2nc(C)cc2C)n1",
        "std_free_energy": 8.577873229980469,
        "relative_population": 0.05600140330224583
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]