[
  {
    "molid": "mol17257",
    "smiles": "COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1",
        "std_free_energy": -6.7601165771484375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1cc[nH+]c(C#N)c1",
        "std_free_energy": 1.8389111757278442,
        "relative_population": 0.1410872161476946
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2cc1OCc1ccnc(C#N)c1",
        "std_free_energy": 0.574028491973877,
        "relative_population": 0.4998264494882972
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1",
        "std_free_energy": 2.3186748027801514,
        "relative_population": 0.08732306451924621
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2cc1OCc1ccnc(C#N)c1",
        "std_free_energy": 1.183358073234558,
        "relative_population": 0.27176326984476196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]