[
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    "molid": "mol36535",
    "smiles": "CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -6.506616115570068,
        "relative_population": 0.28398498043206816
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -6.340063095092773,
        "relative_population": 0.24041541682267384
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -7.006630897521973,
        "relative_population": 0.46821899893727925
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -1.2581663131713867,
        "relative_population": 0.10375726377277951
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -1.7531770467758179,
        "relative_population": 0.17021543552396975
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1",
        "std_free_energy": -3.202329635620117,
        "relative_population": 0.7250332322399774
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]