PC-Compounds ::= {
  {
    id {
      id cid 24789347
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        15,
        3,
        5,
        10,
        4,
        11,
        6,
        27,
        28,
        8,
        9,
        12,
        13,
        15,
        12,
        29,
        13,
        30,
        11,
        31,
        14,
        32,
        33,
        17,
        18,
        16,
        19,
        20,
        21,
        34,
        22,
        35,
        24,
        36,
        25,
        37,
        23,
        38,
        23,
        39,
        40,
        26,
        41,
        26,
        42,
        43
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 48907, 10, -4 },
              { 48907, 10, -4 },
              { 39771, 10, -4 },
              { 3308, 10, -3 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 48907, 10, -4 },
              { 66227, 10, -4 },
              { 47861, 10, -4 },
              { 3808, 10, -3 },
              { 48907, 10, -4 },
              { 66227, 10, -4 },
              { 34013, 10, -4 },
              { 57567, 10, -4 },
              { 66227, 10, -4 },
              { 24067, 10, -4 },
              { 3989, 10, -3 },
              { 74888, 10, -4 },
              { 66227, 10, -4 },
              { 2, 10, 0 },
              { 35823, 10, -4 },
              { 25878, 10, -4 },
              { 83548, 10, -4 },
              { 74888, 10, -4 },
              { 83548, 10, -4 },
              { 59688, 10, -4 },
              { 63673, 10, -4 },
              { 43537, 10, -4 },
              { 71597, 10, -4 },
              { 52469, 10, -4 },
              { 43537, 10, -4 },
              { 71597, 10, -4 },
              { 20423, 10, -4 },
              { 46056, 10, -4 },
              { 74888, 10, -4 },
              { 60858, 10, -4 },
              { 13834, 10, -4 },
              { 39467, 10, -4 },
              { 23356, 10, -4 },
              { 88917, 10, -4 },
              { 74888, 10, -4 },
              { 88917, 10, -4 }
            },
            y {
              { 37215, 10, -4 },
              { -12785, 10, -4 },
              { -8717, 10, -4 },
              { -16149, 10, -4 },
              { -7785, 10, -4 },
              { 2215, 10, -4 },
              { 22215, 10, -4 },
              { 7215, 10, -4 },
              { 7215, 10, -4 },
              { -2273, 10, -3 },
              { -24809, 10, -4 },
              { 17215, 10, -4 },
              { 17215, 10, -4 },
              { -33944, 10, -4 },
              { 32215, 10, -4 },
              { 37215, 10, -4 },
              { -3499, 10, -3 },
              { -42035, 10, -4 },
              { 32215, 10, -4 },
              { 47215, 10, -4 },
              { -44125, 10, -4 },
              { -5117, 10, -3 },
              { -52215, 10, -4 },
              { 37215, 10, -4 },
              { 52215, 10, -4 },
              { 47215, 10, -4 },
              { -13611, 10, -4 },
              { -6708, 10, -4 },
              { 4115, 10, -4 },
              { 4115, 10, -4 },
              { -26878, 10, -4 },
              { 20315, 10, -4 },
              { 20315, 10, -4 },
              { -29974, 10, -4 },
              { -41386, 10, -4 },
              { 26015, 10, -4 },
              { 50315, 10, -4 },
              { -44773, 10, -4 },
              { -56186, 10, -4 },
              { -57879, 10, -4 },
              { 34115, 10, -4 },
              { 58415, 10, -4 },
              { 50315, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                4,
                6,
                6,
                7,
                7,
                8,
                9,
                10,
                14,
                14,
                16,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                24,
                25
              },
              aid2 {
                3,
                10,
                4,
                11,
                8,
                9,
                12,
                13,
                12,
                13,
                11,
                17,
                18,
                19,
                20,
                21,
                22,
                24,
                25,
                23,
                23,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 448, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 5
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07B20000000000000000000000000000001600000003060
C000000000000001D400001E00080000000C0CC19E043C8092080000AA03B47744008204043592
0018D8213874D80860B2C09511942108608000C8C9871888C08E40000000000000008000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "phenyl-[4-[(4-phenyl-1-triazolyl)methyl]phenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "phenyl-[4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]phenyl]meth
anone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "phenyl-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H17N3O/c26-22(19-9-5-2-6-10-19)20-13-11-17(12-
14-20)15-25-16-21(23-24-25)18-7-3-1-4-8-18/h1-14,16H,15H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GKHPFGWUHGKRRF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 43, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "339.137162174"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H17N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "339.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=CN(N=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 478, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "339.137162174"
      }
    },
    count {
      heavy-atom 26,
      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 1,
      tautomers -1
    }
  }
}