[
  {
    "molid": "mol20046",
    "smiles": "Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO",
        "std_free_energy": -5.97829532623291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(Cn2c(-c3ccc(Oc4cnc[nH+]c4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO",
        "std_free_energy": -2.1171982288360596,
        "relative_population": 0.05919478033442224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO",
        "std_free_energy": -4.000925064086914,
        "relative_population": 0.38938174157455097
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO",
        "std_free_energy": -3.576488971710205,
        "relative_population": 0.25470960972315493
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1[NH2+]CCO",
        "std_free_energy": -3.729133129119873,
        "relative_population": 0.2967138683678717
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]