[
  {
    "molid": "mol16403",
    "smiles": "N=C(N)NC(=O)c1nc(Cl)c(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(N)nc1N",
        "std_free_energy": -5.098259925842285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N",
        "std_free_energy": -7.321062088012695,
        "relative_population": 0.2532110355101215
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        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N",
        "std_free_energy": -7.985109329223633,
        "relative_population": 0.49189757537829126
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N",
        "std_free_energy": -5.775785446166992,
        "relative_population": 0.05399797963176404
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+]",
        "std_free_energy": -6.676170825958252,
        "relative_population": 0.13286479223926376
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N",
        "std_free_energy": -6.006767272949219,
        "relative_population": 0.06802861724055956
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]