[
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    "molid": "mol20916",
    "smiles": "COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F",
        "std_free_energy": -4.795246124267578,
        "relative_population": 0.19005475569194683
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        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F",
        "std_free_energy": -5.600787162780762,
        "relative_population": 0.42532486153107835
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        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F",
        "std_free_energy": -5.500190734863281,
        "relative_population": 0.3846203827769749
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F",
        "std_free_energy": 2.517716884613037,
        "relative_population": 0.7080775987901297
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F",
        "std_free_energy": 4.013546943664551,
        "relative_population": 0.15865366698613909
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F",
        "std_free_energy": 4.187902927398682,
        "relative_population": 0.13326873422373117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]