[
  {
    "molid": "mol18987",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2",
        "std_free_energy": -3.987224578857422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCOC)CCC2",
        "std_free_energy": -5.448572158813477,
        "relative_population": 0.08528295480779434
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2",
        "std_free_energy": -6.587676048278809,
        "relative_population": 0.2664211953408618
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)[NH+](CCCOC)CCC2",
        "std_free_energy": -6.074741363525391,
        "relative_population": 0.15951593334861103
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCOC)CCC2",
        "std_free_energy": -6.696922302246094,
        "relative_population": 0.2971760581506056
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2",
        "std_free_energy": -6.25802755355835,
        "relative_population": 0.19160385835212732
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]