PC-Compounds ::= {
  {
    id {
      id cid 68706037
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        11,
        28,
        13,
        23,
        32,
        31,
        33,
        31,
        8,
        10,
        14,
        24,
        30,
        50,
        9,
        13,
        11,
        12,
        11,
        15,
        19,
        20,
        16,
        17,
        35,
        18,
        36,
        21,
        22,
        18,
        37,
        38,
        26,
        39,
        27,
        40,
        23,
        41,
        25,
        42,
        24,
        25,
        43,
        29,
        44,
        29,
        45,
        46,
        47,
        48,
        49,
        31,
        51,
        52,
        53,
        54,
        55,
        34,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 60071, 10, -4 },
              { 69856, 10, -4 },
              { 27144, 10, -4 },
              { 32892, 10, -4 },
              { 2, 10, 0 },
              { 47502, 10, -4 },
              { 33357, 10, -4 },
              { 56964, 10, -4 },
              { 628, 10, -2 },
              { 47502, 10, -4 },
              { 56964, 10, -4 },
              { 728, 10, -2 },
              { 60071, 10, -4 },
              { 38842, 10, -4 },
              { 38842, 10, -4 },
              { 53392, 10, -4 },
              { 30181, 10, -4 },
              { 30181, 10, -4 },
              { 778, 10, -2 },
              { 778, 10, -2 },
              { 43607, 10, -4 },
              { 56499, 10, -4 },
              { 36929, 10, -4 },
              { 40035, 10, -4 },
              { 4982, 10, -3 },
              { 878, 10, -2 },
              { 878, 10, -2 },
              { 53392, 10, -4 },
              { 928, 10, -2 },
              { 36464, 10, -4 },
              { 29785, 10, -4 },
              { 20465, 10, -4 },
              { 26213, 10, -4 },
              { 2932, 10, -3 },
              { 38842, 10, -4 },
              { 38842, 10, -4 },
              { 24812, 10, -4 },
              { 24812, 10, -4 },
              { 747, 10, -2 },
              { 747, 10, -2 },
              { 41681, 10, -4 },
              { 62566, 10, -4 },
              { 51746, 10, -4 },
              { 909, 10, -2 },
              { 909, 10, -2 },
              { 58007, 10, -4 },
              { 49252, 10, -4 },
              { 48778, 10, -4 },
              { 99, 10, -1 },
              { 2729, 10, -3 },
              { 40289, 10, -4 },
              { 41933, 10, -4 },
              { 1585, 10, -3 },
              { 16325, 10, -4 },
              { 2508, 10, -3 },
              { 22388, 10, -4 },
              { 20744, 10, -4 },
              { 23427, 10, -4 },
              { 31246, 10, -4 },
              { 35213, 10, -4 }
            },
            y {
              { 50418, 10, -4 },
              { 13251, 10, -4 },
              { 4551, 10, -4 },
              { -40913, 10, -4 },
              { -29345, 10, -4 },
              { 27865, 10, -4 },
              { -14459, 10, -4 },
              { 24818, 10, -4 },
              { 32865, 10, -4 },
              { 37865, 10, -4 },
              { 40913, 10, -4 },
              { 32865, 10, -4 },
              { 15313, 10, -4 },
              { 22865, 10, -4 },
              { 42865, 10, -4 },
              { 787, 10, -3 },
              { 27865, 10, -4 },
              { 37865, 10, -4 },
              { 41526, 10, -4 },
              { 24205, 10, -4 },
              { 9932, 10, -4 },
              { -1635, 10, -4 },
              { 2489, 10, -4 },
              { -7016, 10, -4 },
              { -9078, 10, -4 },
              { 41526, 10, -4 },
              { 24205, 10, -4 },
              { 57861, 10, -4 },
              { 32865, 10, -4 },
              { -23965, 10, -4 },
              { -31408, 10, -4 },
              { -2892, 10, -4 },
              { -48356, 10, -4 },
              { -57861, 10, -4 },
              { 16665, 10, -4 },
              { 49065, 10, -4 },
              { 24765, 10, -4 },
              { 40965, 10, -4 },
              { 46895, 10, -4 },
              { 18836, 10, -4 },
              { 15825, 10, -4 },
              { -2914, 10, -4 },
              { -14972, 10, -4 },
              { 46895, 10, -4 },
              { 18836, 10, -4 },
              { 62002, 10, -4 },
              { 62476, 10, -4 },
              { 5372, 10, -3 },
              { 32865, 10, -4 },
              { -13181, 10, -4 },
              { -28844, 10, -4 },
              { -21044, 10, -4 },
              { 1249, 10, -4 },
              { -7507, 10, -4 },
              { -7032, 10, -4 },
              { -43477, 10, -4 },
              { -51276, 10, -4 },
              { -59787, 10, -4 },
              { -63754, 10, -4 },
              { -55935, 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
              },
              aid1 {
                6,
                6,
                6,
                8,
                9,
                10,
                10,
                12,
                12,
                14,
                15,
                16,
                16,
                17,
                19,
                20,
                21,
                22,
                23,
                24,
                26,
                27
              },
              aid2 {
                8,
                10,
                14,
                9,
                11,
                11,
                15,
                19,
                20,
                17,
                18,
                21,
                22,
                18,
                26,
                27,
                23,
                25,
                24,
                25,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 682, 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 6
      },
      {
        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 1
      },
      {
        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 10
      },
      {
        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 '00000371E07B38000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000C0CE19E063ECEB3CC1C00A803B4F74C048288203762
2008D8A1BF6CD80E26F2C4B5BB87312866D019D8E9879AD9F39E88000100000010001000020000
002000000000000000'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 "ethyl
 2-[2-methoxy-4-(1-methoxy-2-phenyl-indolizine-3-carbonyl)anilino]acetate"
      },
      {
        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-[2-methoxy-4-[(1-methoxy-2-phenyl-3-indolizinyl)-oxometh
yl]anilino]acetic acid ethyl 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 "ethyl
 2-[2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetate"
      },
      {
        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 "ethyl
 2-[2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetate"
      },
      {
        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 "ethyl
 2-[[2-methoxy-4-(1-methoxy-2-phenyl-indolizin-3-yl)carbonyl-phenyl]amino]etha
noate"
      },
      {
        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-[2-methoxy-4-(1-methoxy-2-phenyl-indolizine-3-carbonyl)a
nilino]acetic acid ethyl 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/C27H26N2O5/c1-4-34-23(30)17-28-20-14-13-19(16-22(
20)32-2)26(31)25-24(18-10-6-5-7-11-18)27(33-3)21-12-8-9-15-29(21)25/h5-16,28H,
4,17H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NOJMWFAUQMXXPU-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 { 6, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "458.18417193"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H26N2O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "458.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CNC1=C(C=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)OC)C4=CC=
CC=C4)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CNC1=C(C=C(C=C1)C(=O)C2=C(C(=C3N2C=CC=C3)OC)C4=CC=
CC=C4)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 783, 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 "458.18417193"
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}