[
  {
    "molid": "mol17405",
    "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1",
        "std_free_energy": -4.708923816680908,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)C1(C(N)=O)CN(C(C)C)C1",
        "std_free_energy": -7.073688983917236,
        "relative_population": 0.20688808989521895
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1",
        "std_free_energy": -6.89816951751709,
        "relative_population": 0.1735834653737892
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1",
        "std_free_energy": -5.730654716491699,
        "relative_population": 0.05400862473480496
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)C[NH+](C(C)C)C1",
        "std_free_energy": -8.016874313354492,
        "relative_population": 0.5313194005228826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]