[
  {
    "molid": "mol16165",
    "smiles": "CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1nc(COC(N)=O)n(Cc2cc[nH+]cc2)c1Sc1cc(Cl)cc(Cl)c1",
        "std_free_energy": -2.879049062728882,
        "relative_population": 0.5968158047922014
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1[nH+]c(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1",
        "std_free_energy": -2.4868340492248535,
        "relative_population": 0.40318419520779863
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)c1[nH+]c(COC(N)=O)n(Cc2cc[nH+]cc2)c1Sc1cc(Cl)cc(Cl)c1",
        "std_free_energy": 5.2125654220581055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]