[
  {
    "molid": "mol19828",
    "smiles": "COC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": -6.85542106628418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Nc1nc2[nH+]c(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 2.426612615585327,
        "relative_population": 0.35524566476104114
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)Nc1nc2nc(C)[nH+]cc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 2.0718867778778076,
        "relative_population": 0.5065056108226662
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)Nc1[nH+]c2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 3.3703677654266357,
        "relative_population": 0.1382487244162926
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[N-]c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": -0.5409334897994995,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]