[
  {
    "molid": "mol20479",
    "smiles": "CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)nc2n1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)[nH+]c2n1C",
        "std_free_energy": 0.21382051706314087,
        "relative_population": 0.24388309208283418
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2c[nH+]c(C)nc2n1C",
        "std_free_energy": 0.01949051022529602,
        "relative_population": 0.29619528591660393
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)/[NH+]=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)nc2n1C",
        "std_free_energy": -0.42054659128189087,
        "relative_population": 0.4599216220005619
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2c[nH+]c(C)[nH+]c2n1C",
        "std_free_energy": 12.670954704284668,
        "relative_population": 0.29663369923346544
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)/[NH+]=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)[nH+]c2n1C",
        "std_free_energy": 12.502579689025879,
        "relative_population": 0.3510304798806591
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=O)/[NH+]=c1/c(-c2c(Cl)cccc2Cl)cc2c[nH+]c(C)nc2n1C",
        "std_free_energy": 12.498867988586426,
        "relative_population": 0.35233582088587545
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]