PC-Compounds ::= {
  {
    id {
      id cid 70289707
    },
    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,
        44
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        21,
        14,
        22,
        20,
        24,
        5,
        6,
        9,
        8,
        10,
        25,
        26,
        8,
        9,
        11,
        12,
        27,
        15,
        16,
        13,
        28,
        14,
        29,
        14,
        18,
        30,
        19,
        31,
        18,
        19,
        20,
        32,
        33,
        23,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 101279, 10, -4 },
              { 61279, 10, -4 },
              { 55443, 10, -4 },
              { 71279, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 55443, 10, -4 },
              { 76279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 86279, 10, -4 },
              { 71279, 10, -4 },
              { 86279, 10, -4 },
              { 91279, 10, -4 },
              { 76279, 10, -4 },
              { 91279, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 86279, 10, -4 },
              { 106279, 10, -4 },
              { 77105, 10, -4 },
              { 70202, 10, -4 },
              { 57369, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 89379, 10, -4 },
              { 65079, 10, -4 },
              { 97479, 10, -4 },
              { 73179, 10, -4 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 },
              { 80079, 10, -4 },
              { 89379, 10, -4 },
              { 10091, 10, -3 },
              { 109379, 10, -4 },
              { 111648, 10, -4 }
            },
            y {
              { 21651, 10, -4 },
              { 1651, 10, -4 },
              { -2299, 10, -3 },
              { 11651, 10, -4 },
              { 3603, 10, -4 },
              { 11651, 10, -4 },
              { 16651, 10, -4 },
              { 6651, 10, -4 },
              { 19698, 10, -4 },
              { 299, 10, -3 },
              { 21651, 10, -4 },
              { 1651, 10, -4 },
              { 16651, 10, -4 },
              { 6651, 10, -4 },
              { 299, 10, -3 },
              { -567, 10, -3 },
              { -1433, 10, -3 },
              { -567, 10, -3 },
              { -1433, 10, -3 },
              { -2299, 10, -3 },
              { 31651, 10, -4 },
              { -8349, 10, -4 },
              { -31651, 10, -4 },
              { -31651, 10, -4 },
              { 13771, 10, -4 },
              { 17756, 10, -4 },
              { 25591, 10, -4 },
              { 27851, 10, -4 },
              { -4549, 10, -4 },
              { 836, 10, -3 },
              { -567, 10, -3 },
              { -567, 10, -3 },
              { -197, 10, -2 },
              { 31651, 10, -4 },
              { 37851, 10, -4 },
              { 31651, 10, -4 },
              { -8349, 10, -4 },
              { -14549, 10, -4 },
              { -8349, 10, -4 },
              { -31651, 10, -4 },
              { -3702, 10, -3 },
              { -34751, 10, -4 },
              { -3702, 10, -3 },
              { -28551, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                7,
                7,
                7,
                8,
                10,
                10,
                11,
                12,
                13,
                15,
                16,
                17,
                17
              },
              aid2 {
                5,
                9,
                8,
                8,
                9,
                11,
                12,
                15,
                16,
                13,
                14,
                14,
                18,
                19,
                18,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 423, 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 "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          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 6
      },
      {
        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 '00000371E07B30000000000000000000000000000001600000003060
0000000000005801F400001E00080000000C0CC19E063EC6F2080400A20334674400920C0031A2
0018D8203EEC980D26A2C4F1DB84B42A66C819CAE807B0D0330E6040010200024000C080020400
048000000000000000'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 "5,6-dimethoxy-2-[[4-(1-methoxyvinyl)phenyl]methyl]indazole"
      },
      {
        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 "5,6-dimethoxy-2-[[4-(1-methoxyethenyl)phenyl]methyl]indazo
le"
      },
      {
        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 "5,6-dimethoxy-2-[[4-(1-methoxyethenyl)phenyl]methyl]indazo
le"
      },
      {
        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 "5,6-dimethoxy-2-[[4-(1-methoxyethenyl)phenyl]methyl]indazo
le"
      },
      {
        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 "5,6-dimethoxy-2-[[4-(1-methoxyethenyl)phenyl]methyl]indazo
le"
      },
      {
        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 "5,6-dimethoxy-2-[4-(1-methoxyvinyl)benzyl]indazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H20N2O3/c1-13(22-2)15-7-5-14(6-8-15)11-21-12-1
6-9-18(23-3)19(24-4)10-17(16)20-21/h5-10,12H,1,11H2,2-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MRPSDOANZLCOOZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 36, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "324.14739250"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H20N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "324.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=CN(N=C2C=C1OC)CC3=CC=C(C=C3)C(=C)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=CN(N=C2C=C1OC)CC3=CC=C(C=C3)C(=C)OC"
      },
      {
        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 { 455, 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 "324.14739250"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}