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    "molid": "mol876",
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  {
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      {
        "pka_value": 2.313,
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        "pka_value": 9.968,
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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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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 9.79,
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 2.33,
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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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        "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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      {
        "pka_value": 10.1,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 2.46,
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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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      {
        "pka_value": 2.23,
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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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        "pka_value": 2.48,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 10.25,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 9.44,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 9.0,
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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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        "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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        "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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        "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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        "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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        "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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      {
        "pka_value": 3.08,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 8.09,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 3.15,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 8.1,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 3.23,
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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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      {
        "pka_value": 8.01,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 7.5,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 8.64,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 8.11,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
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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=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c([O-])c(S(=O)(=O)[O-])cc2c1",
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    "macro_pka_values": [
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        "data_source": "IUPAC digitized pKa"
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    "macro_pka_values": [
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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    "molid": "mol12288",
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        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[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=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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        "smiles": "O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
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      {
        "id": "-1_17",
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        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
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      {
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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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        "id": "-1_21",
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        "id": "-1_22",
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      {
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        "id": "-1_24",
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      {
        "id": "-1_25",
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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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      {
        "id": "-1_26",
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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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        "id": "-1_27",
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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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      {
        "id": "-1_28",
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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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        "id": "-1_29",
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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",
        "std_free_energy": 16.036516189575195,
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      {
        "id": "-1_30",
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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",
        "std_free_energy": 12.955011367797852,
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      {
        "id": "-1_31",
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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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      {
        "id": "-1_32",
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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": [
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        "pka_value": 2.02,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
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      {
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        "charge_state_post": -6,
        "data_source": "IUPAC digitized pKa"
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    "molid": "mol12299",
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    "microspecies": [
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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",
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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+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-]",
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      {
        "id": "-1_5",
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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",
        "std_free_energy": 19.242353439331055,
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      {
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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-])c1N=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 16.259172439575195,
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      {
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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+]=[NH+]c1ccccc1[As](=O)([O-])[O-]",
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      {
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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(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 16.50115394592285,
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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",
        "std_free_energy": 16.854270935058594,
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      {
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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",
        "std_free_energy": 19.138036727905273,
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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-])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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        "charge": -1,
        "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",
        "std_free_energy": 18.415760040283203,
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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-])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-])c1N=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([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+]=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)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-])c1[NH+]=Nc1ccccc1[As](=O)(O)O",
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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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    "molid": "mol12300",
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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=[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)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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        "charge": 0,
        "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)ccc1[NH+]=Nc1c(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=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3P(=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)c1ccccc1N=[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+]=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)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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        "smiles": "O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(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)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=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(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+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1[O-]",
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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)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)ccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c([O-])c2c1O",
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    "molid": "mol12331",
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]