PC-Compounds ::= {
  {
    id {
      id cid 66575168
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        {
          aid 1,
          value 4
        },
        {
          aid 2,
          value 4
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
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        {
          aid 8,
          value -1
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        {
          aid 9,
          value -1
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        {
          aid 10,
          value -1
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        {
          aid 11,
          value -1
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        {
          aid 12,
          value -1
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        {
          aid 13,
          value -1
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    },
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        3,
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        9,
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        82,
        83
      },
      order {
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        single,
        single,
        single,
        single,
        single,
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        single,
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        single,
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        single,
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        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
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        },
        conformers {
          {
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            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
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    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
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        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 289, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
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      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
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          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371F07BF0004000020000000000000000000000000000003060
00000000000000014000001C0000400000080881100432C0820000008000244240308200002002
0008880008648808202280919180200060800008C8071000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;tita
nium(4+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;tita
nium(4+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;tita
nium(4+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;tita
nium(4+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;tita
nium(4+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "dimethylazanide;phenyl(phenylazanidylsulfonyl)azanide;tita
nium(4+)"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C12H10N2O2S.6C2H6N.2Ti/c15-17(16,13-11-7-3-1-4-8-
11)14-12-9-5-2-6-10-12;6*1-3-2;;/h1-10H;6*1-2H3;;/q-2;6*-1;2*+4"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BUXNKKCWHJNHGE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "606.242325"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H46N8O2STi2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "606.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C1=CC=C(C=C1)[N-
]S(=O)(=O)[N-]C2=CC=CC=C2.[Ti+4].[Ti+4]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C1=CC=C(C=C1)[N-
]S(=O)(=O)[N-]C2=CC=CC=C2.[Ti+4].[Ti+4]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 505, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "606.242325"
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 9,
      tautomers -1
    }
  }
}