[
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    "molid": "mol18772",
    "smiles": "Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -6.78731632232666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c([NH3+])noc2c1",
        "std_free_energy": -1.8763972520828247,
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        "id": "1_2",
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        "smiles": "Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH+]oc2c1",
        "std_free_energy": -1.1911948919296265,
        "relative_population": 0.10215328222275301
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        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc(NCC2(c3cccc[nH+]3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -1.9588475227355957,
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      {
        "id": "1_4",
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        "smiles": "Cc1c[nH+]c(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -1.630957007408142,
        "relative_population": 0.1585764113409641
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -2.321950674057007,
        "relative_population": 0.31647056455619776
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]