[
  {
    "molid": "mol20497",
    "smiles": "Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nccc(-c4ccc[nH+]c4)n3)c2)cc1",
        "std_free_energy": 7.740730285644531,
        "relative_population": 0.6353726685132531
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nc(-c4cccnc4)cc[nH+]3)c2)cc1",
        "std_free_energy": 9.213418960571289,
        "relative_population": 0.14569611250875872
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nccc(-c4cccnc4)[nH+]3)c2)cc1",
        "std_free_energy": 10.196754455566406,
        "relative_population": 0.054499282496069064
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4ccc[nH+]c4)cc[nH+]3)c2)cc1",
        "std_free_energy": 9.386270523071289,
        "relative_population": 0.12256867300489702
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3[nH+]ccc(-c4cccnc4)[nH+]3)c2)cc1",
        "std_free_energy": 10.026658058166504,
        "relative_population": 0.9701788619011952
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.52,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]