PC-Compounds ::= {
  {
    id {
      id cid 66632891
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        25,
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        42,
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        44,
        45,
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        49,
        50,
        51,
        52
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
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        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32
      },
      aid2 {
        15,
        21,
        17,
        26,
        4,
        8,
        18,
        10,
        11,
        14,
        31,
        8,
        9,
        10,
        12,
        11,
        13,
        14,
        16,
        19,
        20,
        15,
        33,
        34,
        17,
        17,
        35,
        36,
        37,
        38,
        22,
        39,
        23,
        40,
        25,
        41,
        42,
        24,
        43,
        24,
        44,
        31,
        27,
        28,
        47,
        48,
        49,
        29,
        45,
        30,
        46,
        32,
        50,
        32,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 62902, 10, -4 },
              { 80641, 10, -4 },
              { 30162, 10, -4 },
              { 35998, 10, -4 },
              { 62781, 10, -4 },
              { 20465, 10, -4 },
              { 4546, 10, -3 },
              { 35998, 10, -4 },
              { 54121, 10, -4 },
              { 4546, 10, -3 },
              { 62781, 10, -4 },
              { 32892, 10, -4 },
              { 5396, 10, -3 },
              { 54121, 10, -4 },
              { 62941, 10, -4 },
              { 71881, 10, -4 },
              { 71961, 10, -4 },
              { 20162, 10, -4 },
              { 23107, 10, -4 },
              { 3957, 10, -3 },
              { 71543, 10, -4 },
              { 2, 10, 0 },
              { 36464, 10, -4 },
              { 26678, 10, -4 },
              { 71504, 10, -4 },
              { 89282, 10, -4 },
              { 62825, 10, -4 },
              { 80145, 10, -4 },
              { 62786, 10, -4 },
              { 80107, 10, -4 },
              { 23572, 10, -4 },
              { 71427, 10, -4 },
              { 48555, 10, -4 },
              { 54121, 10, -4 },
              { 77214, 10, -4 },
              { 20162, 10, -4 },
              { 13962, 10, -4 },
              { 20162, 10, -4 },
              { 18966, 10, -4 },
              { 45637, 10, -4 },
              { 73686, 10, -4 },
              { 77644, 10, -4 },
              { 13933, 10, -4 },
              { 40604, 10, -4 },
              { 57467, 10, -4 },
              { 85527, 10, -4 },
              { 86161, 10, -4 },
              { 94639, 10, -4 },
              { 92402, 10, -4 },
              { 57405, 10, -4 },
              { 85464, 10, -4 },
              { 71403, 10, -4 }
            },
            y {
              { 533, 10, -3 },
              { -4912, 10, -4 },
              { -30363, 10, -4 },
              { -3841, 10, -3 },
              { -35363, 10, -4 },
              { 2521, 10, -3 },
              { -25363, 10, -4 },
              { -22316, 10, -4 },
              { -20363, 10, -4 },
              { -35363, 10, -4 },
              { -25363, 10, -4 },
              { -1281, 10, -3 },
              { -9948, 10, -4 },
              { -40363, 10, -4 },
              { -467, 10, -3 },
              { -20294, 10, -4 },
              { -9878, 10, -4 },
              { -30363, 10, -4 },
              { -10748, 10, -4 },
              { -5367, 10, -4 },
              { 10363, 10, -4 },
              { -1243, 10, -4 },
              { 4138, 10, -4 },
              { 62, 10, -2 },
              { 20363, 10, -4 },
              { -9945, 10, -4 },
              { 2533, 10, -3 },
              { 25396, 10, -4 },
              { 3533, 10, -3 },
              { 35396, 10, -4 },
              { 15705, 10, -4 },
              { 40363, 10, -4 },
              { -691, 10, -3 },
              { -46563, 10, -4 },
              { -23456, 10, -4 },
              { -24163, 10, -4 },
              { -30363, 10, -4 },
              { -36563, 10, -4 },
              { -15363, 10, -4 },
              { -6646, 10, -4 },
              { 4545, 10, -4 },
              { 11463, 10, -4 },
              { 36, 10, -4 },
              { 8753, 10, -4 },
              { 22209, 10, -4 },
              { 22317, 10, -4 },
              { -15303, 10, -4 },
              { -13066, 10, -4 },
              { -4588, 10, -4 },
              { 38409, 10, -4 },
              { 38517, 10, -4 },
              { 46563, 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,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                5,
                5,
                7,
                7,
                7,
                9,
                9,
                10,
                11,
                12,
                12,
                13,
                15,
                16,
                19,
                20,
                22,
                23,
                25,
                25,
                27,
                28,
                29,
                30
              },
              aid2 {
                4,
                8,
                10,
                11,
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                8,
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                10,
                11,
                13,
                14,
                16,
                19,
                20,
                15,
                17,
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                23,
                24,
                24,
                27,
                28,
                29,
                30,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 666, 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 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 '00000371E07BB0000000000000000000000000000001600000003C60
C1000000000058B1FE00001E00080000000C0CE19E063EC6F2081400B20734674400B28C2431B2
2018D8203EFC980DE6E2C4F1DB96BC2AE6C819CAE80FB0D0F30EE040010200024000C080020400
048000000000000000'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 "4-(8-benzyloxy-7-methoxy-2-methyl-pyrazolo[3,4-c]quinolin-
1-yl)benzonitrile"
      },
      {
        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 "4-(7-methoxy-2-methyl-8-phenylmethoxy-1-pyrazolo[3,4-c]qui
nolinyl)benzonitrile"
      },
      {
        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 "4-(7-methoxy-2-methyl-8-phenylmethoxypyrazolo[3,4-c]quinol
in-1-yl)benzonitrile"
      },
      {
        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 "4-(7-methoxy-2-methyl-8-phenylmethoxypyrazolo[3,4-c]quinol
in-1-yl)benzonitrile"
      },
      {
        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 "4-(7-methoxy-2-methyl-8-phenylmethoxy-pyrazolo[3,4-c]quino
lin-1-yl)benzenecarbonitrile"
      },
      {
        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 "4-(8-benzoxy-7-methoxy-2-methyl-pyrazolo[3,4-c]quinolin-1-
yl)benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C26H20N4O2/c1-30-26(19-10-8-17(14-27)9-11-19)25-2
0-12-24(32-16-18-6-4-3-5-7-18)23(31-2)13-21(20)28-15-22(25)29-30/h3-13,15H,16H
2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GLSPDILBOURBSX-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 { 47, 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 "420.15862589"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H20N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "420.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(=C2C3=CC(=C(C=C3N=CC2=N1)OC)OCC4=CC=CC=C4)C5=CC=C(C=C
5)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(=C2C3=CC(=C(C=C3N=CC2=N1)OC)OCC4=CC=CC=C4)C5=CC=C(C=C
5)C#N"
      },
      {
        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 { 73, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "420.15862589"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}