[
  {
    "molid": "mol16294",
    "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2",
        "std_free_energy": -6.134141445159912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2",
        "std_free_energy": -0.024736113846302032,
        "relative_population": 0.4881303642506178
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2",
        "std_free_energy": 0.7042327523231506,
        "relative_population": 0.2354770941254889
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2",
        "std_free_energy": 0.5440242886543274,
        "relative_population": 0.27639254162389326
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2",
        "std_free_energy": 8.6948881149292,
        "relative_population": 0.9485640779327827
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.51999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]