[
  {
    "molid": "mol19473",
    "smiles": "CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12",
        "std_free_energy": -5.587837219238281,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cccc(C)c1C[NH2+]c1cc(C(N)=O)cn2c(C)c(C)nc12",
        "std_free_energy": -4.667510509490967,
        "relative_population": 0.24344565830802614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)[nH+]c12",
        "std_free_energy": -5.801391124725342,
        "relative_population": 0.7565543416919738
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]