PC-Compounds ::= {
  {
    id {
      id cid 2992266
    },
    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,
        45
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        13,
        19,
        11,
        17,
        20,
        17,
        8,
        14,
        32,
        7,
        9,
        13,
        27,
        8,
        28,
        29,
        10,
        11,
        30,
        31,
        11,
        12,
        14,
        15,
        16,
        17,
        33,
        34,
        35,
        18,
        36,
        19,
        37,
        38,
        21,
        39,
        40,
        22,
        23,
        24,
        41,
        25,
        42,
        26,
        43,
        26,
        44,
        45
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 9,
        bottom 13,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 34782, 10, -4 },
              { 53147, 10, -4 },
              { 92106, 10, -4 },
              { 92106, 10, -4 },
              { 7127, 10, -3 },
              { 44487, 10, -4 },
              { 53147, 10, -4 },
              { 61808, 10, -4 },
              { 44487, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 7127, 10, -3 },
              { 35827, 10, -4 },
              { 77106, 10, -4 },
              { 74376, 10, -4 },
              { 26691, 10, -4 },
              { 87106, 10, -4 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 102106, 10, -4 },
              { 107106, 10, -4 },
              { 117106, 10, -4 },
              { 102106, 10, -4 },
              { 122106, 10, -4 },
              { 107106, 10, -4 },
              { 117106, 10, -4 },
              { 39118, 10, -4 },
              { 49162, 10, -4 },
              { 57133, 10, -4 },
              { 42366, 10, -4 },
              { 38381, 10, -4 },
              { 73196, 10, -4 },
              { 8027, 10, -3 },
              { 76302, 10, -4 },
              { 68483, 10, -4 },
              { 25402, 10, -4 },
              { 13834, 10, -4 },
              { 22478, 10, -4 },
              { 107932, 10, -4 },
              { 101029, 10, -4 },
              { 120206, 10, -4 },
              { 95906, 10, -4 },
              { 128306, 10, -4 },
              { 104006, 10, -4 },
              { 120206, 10, -4 }
            },
            y {
              { -12625, 10, -4 },
              { 2732, 10, -3 },
              { -134, 10, -3 },
              { 15981, 10, -4 },
              { -727, 10, -4 },
              { 2321, 10, -4 },
              { -2679, 10, -4 },
              { 2321, 10, -4 },
              { 1232, 10, -3 },
              { 1232, 10, -3 },
              { 1732, 10, -3 },
              { 15368, 10, -4 },
              { -2679, 10, -4 },
              { 7321, 10, -4 },
              { 24873, 10, -4 },
              { 1388, 10, -4 },
              { 7321, 10, -4 },
              { -6044, 10, -4 },
              { -14704, 10, -4 },
              { -134, 10, -3 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -1866, 10, -3 },
              { -1866, 10, -3 },
              { -2732, 10, -3 },
              { -2732, 10, -3 },
              { 5421, 10, -4 },
              { -7429, 10, -4 },
              { -7429, 10, -4 },
              { 18147, 10, -4 },
              { 11244, 10, -4 },
              { -662, 10, -3 },
              { 22947, 10, -4 },
              { 30766, 10, -4 },
              { 26799, 10, -4 },
              { 7452, 10, -4 },
              { -5396, 10, -4 },
              { -20368, 10, -4 },
              { 781, 10, -4 },
              { 4766, 10, -4 },
              { -4631, 10, -4 },
              { -1866, 10, -3 },
              { -1866, 10, -3 },
              { -3269, 10, -3 },
              { -3269, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                8,
                10,
                12,
                13,
                16,
                18,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                13,
                19,
                8,
                14,
                13,
                10,
                12,
                14,
                16,
                18,
                19,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 53, 10, 1 }
      },
      {
        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 1
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07A38000000000000000000000000000001624000003060
0000000000005801F000001E00100000000D0CA19E02328C92C99440A803ACF2CC048288202720
20089921B64CD80E267AC4B5BB8739A8E4D011D8E9C7BFDFF1BE80000000000000008000008000
040000000000000000'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 "benzyl
 6-(2-furyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate"
      },
      {
        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 "6-(2-furanyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-ca
rboxylic acid (phenylmethyl) ester"
      },
      {
        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 "benzyl
 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate"
      },
      {
        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 "benzyl
 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate"
      },
      {
        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 "(phenylmethyl)
 6-(furan-2-yl)-3-methyl-4-oxidanylidene-1,5,6,7-tetrahydroindole-2-carboxylate"
      },
      {
        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 "6-(2-furyl)-4-keto-3-methyl-1,5,6,7-tetrahydroindole-2-car
boxylic acid benzyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H19NO4/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-
25-18)22-20(13)21(24)26-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "POCFCSWCKQCOOT-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 { 34, 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 "349.13140809"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H19NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "349.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(NC2=C1C(=O)CC(C2)C3=CC=CO3)C(=O)OCC4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(NC2=C1C(=O)CC(C2)C3=CC=CO3)C(=O)OCC4=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 "2021.05.07"
        },
        value fval { 723, 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 "349.13140809"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}