PC-Compounds ::= {
  {
    id {
      id cid 658532
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        21,
        21,
        21,
        22,
        23
      },
      aid2 {
        10,
        20,
        21,
        20,
        5,
        7,
        10,
        6,
        9,
        9,
        12,
        10,
        11,
        13,
        14,
        15,
        20,
        16,
        24,
        18,
        25,
        17,
        26,
        19,
        27,
        17,
        28,
        29,
        19,
        30,
        31,
        22,
        32,
        33,
        23,
        34
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        triple,
        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
        },
        conformers {
          {
            x {
              { 43211, 10, -4 },
              { 59209, 10, -4 },
              { 46318, 10, -4 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 59674, 10, -4 },
              { 3732, 10, -3 },
              { 49889, 10, -4 },
              { 62781, 10, -4 },
              { 2866, 10, -3 },
              { 66353, 10, -4 },
              { 2866, 10, -3 },
              { 72566, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 76138, 10, -4 },
              { 79244, 10, -4 },
              { 56103, 10, -4 },
              { 68994, 10, -4 },
              { 72101, 10, -4 },
              { 75208, 10, -4 },
              { 2866, 10, -3 },
              { 64427, 10, -4 },
              { 2866, 10, -3 },
              { 74492, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 80279, 10, -4 },
              { 85311, 10, -4 },
              { 692, 10, -2 },
              { 75132, 10, -4 },
              { 77134, 10, -4 }
            },
            y {
              { -6521, 10, -4 },
              { 14551, 10, -4 },
              { 2984, 10, -4 },
              { -2347, 10, -3 },
              { -31517, 10, -4 },
              { -39564, 10, -4 },
              { -26517, 10, -4 },
              { -11902, 10, -4 },
              { -36517, 10, -4 },
              { -13964, 10, -4 },
              { -2397, 10, -4 },
              { -21517, 10, -4 },
              { -19345, 10, -4 },
              { -41517, 10, -4 },
              { -335, 10, -4 },
              { -26517, 10, -4 },
              { -36517, 10, -4 },
              { -17283, 10, -4 },
              { -7778, 10, -4 },
              { 5046, 10, -4 },
              { 16613, 10, -4 },
              { 26118, 10, -4 },
              { 35624, 10, -4 },
              { -15317, 10, -4 },
              { -25238, 10, -4 },
              { -47717, 10, -4 },
              { 5558, 10, -4 },
              { -23417, 10, -4 },
              { -39617, 10, -4 },
              { -21898, 10, -4 },
              { -6499, 10, -4 },
              { 10417, 10, -4 },
              { 1574, 10, -3 },
              { 41517, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                7,
                7,
                8,
                8,
                9,
                11,
                12,
                13,
                14,
                15,
                16,
                18
              },
              aid2 {
                5,
                7,
                6,
                9,
                9,
                12,
                11,
                13,
                14,
                15,
                16,
                18,
                17,
                19,
                17,
                19
              }
            }
          }
        }
      }
    },
    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 { 513, 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 5
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07B30000000000000000000000000000001600000003060
0000000000005801F400001E00080000000C08A19E0230C8B2080400EA1B25F25C008204042512
001A9821307CD80866B2C0B59996310864C401C8E987BFC8A08E80000000001000200000000000
200040000000000000'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 "prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate"
      },
      {
        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 "2-[1-benzotriazolyl(oxo)methyl]benzoic acid prop-2-ynyl
 ester"
      },
      {
        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 "prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate"
      },
      {
        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 "prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate"
      },
      {
        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 "prop-2-ynyl 2-(benzotriazol-1-ylcarbonyl)benzoate"
      },
      {
        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 "2-(benzotriazole-1-carbonyl)benzoic acid propargyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H11N3O3/c1-2-11-23-17(22)13-8-4-3-7-12(13)16(2
1)20-15-10-6-5-9-14(15)18-19-20/h1,3-10H,11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CSUAPNQISCNOJK-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 { 26, 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 "305.08004122"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H11N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "305.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C#CCOC(=O)C1=CC=CC=C1C(=O)N2C3=CC=CC=C3N=N2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C#CCOC(=O)C1=CC=CC=C1C(=O)N2C3=CC=CC=C3N=N2"
      },
      {
        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 { 741, 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 "305.08004122"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}