[
  {
    "molid": "mol19288",
    "smiles": "CNC(=N)N(C)CCNc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=N)N(C)CCNc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -9.655351638793945,
        "relative_population": 0.12408059005910904
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=[NH2+])N(C)CCNc1c2ccccc2nc2ccccc12",
        "std_free_energy": -11.36018180847168,
        "relative_population": 0.6824992608179224
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=N)N(C)CC[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -10.099285125732422,
        "relative_population": 0.19342014912296854
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CNC(=[NH2+])N(C)CCNc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -13.95573616027832,
        "relative_population": 0.9989238868226469
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]