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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "Datawarrior"
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        "smiles": "O=S(=O)([O-])c1cc(Cl)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-]",
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        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1",
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        "smiles": "O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1",
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        "smiles": "O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)O)cc2c1",
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        "smiles": "O=S(=O)([O-])c1cc(Cl)cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-]",
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        "smiles": "O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1",
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        "smiles": "O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c(O)c(S(=O)(=O)[O-])cc2c1",
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        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1",
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        "smiles": "O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)(O)O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c(O)c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)(O)O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1",
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        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1",
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    "macro_pka_values": [
      {
        "pka_value": 2.02,
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        "data_source": "IUPAC digitized pKa"
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    "microspecies": [
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-]",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-]",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 18.848617553710938,
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
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        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O",
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        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 19.901334762573242,
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        "charge": 1,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O",
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        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O",
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        "id": "-2_1",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
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        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O",
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    "macro_pka_values": [
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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      {
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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    "molid": "mol12300",
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        "smiles": "O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c([O-])c2c1O",
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        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-]",
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        "smiles": "O=P(O)(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-]",
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        "smiles": "O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O",
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        "smiles": "O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O",
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        "smiles": "O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O",
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        "smiles": "O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O",
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        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O",
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        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O",
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        "smiles": "O=P([O-])(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O",
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        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-]",
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        "smiles": "O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O",
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        "smiles": "O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])[O-])c(O)c2c1O",
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        "smiles": "O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O",
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        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1[O-]",
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        "smiles": "O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1[O-]",
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        "smiles": "O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O",
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        "smiles": "O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-]",
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        "data_source": "IUPAC digitized pKa"
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