PC-Compounds ::= {
  {
    id {
      id cid 54207181
    },
    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
      },
      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,
        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,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        13,
        19,
        28,
        19,
        25,
        48,
        6,
        8,
        12,
        7,
        13,
        9,
        10,
        9,
        11,
        30,
        17,
        18,
        14,
        31,
        15,
        32,
        16,
        15,
        19,
        33,
        20,
        21,
        22,
        34,
        23,
        35,
        25,
        36,
        26,
        37,
        24,
        38,
        24,
        39,
        40,
        27,
        27,
        41,
        42,
        29,
        43,
        44,
        45,
        46,
        47
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 76995, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 34283, 10, -4 },
              { 54641, 10, -4 },
              { 64103, 10, -4 },
              { 69939, 10, -4 },
              { 54641, 10, -4 },
              { 64103, 10, -4 },
              { 79939, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 6721, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 60531, 10, -4 },
              { 84939, 10, -4 },
              { 84939, 10, -4 },
              { 2866, 10, -3 },
              { 50746, 10, -4 },
              { 63638, 10, -4 },
              { 94939, 10, -4 },
              { 94939, 10, -4 },
              { 99939, 10, -4 },
              { 44068, 10, -4 },
              { 5696, 10, -3 },
              { 47175, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 66029, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 81839, 10, -4 },
              { 81839, 10, -4 },
              { 4882, 10, -3 },
              { 69705, 10, -4 },
              { 98039, 10, -4 },
              { 98039, 10, -4 },
              { 106139, 10, -4 },
              { 58886, 10, -4 },
              { 43034, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 30142, 10, -4 }
            },
            y {
              { -16143, 10, -4 },
              { 23472, 10, -4 },
              { 8472, 10, -4 },
              { -24842, 10, -4 },
              { -1528, 10, -4 },
              { -4575, 10, -4 },
              { 3472, 10, -4 },
              { 8472, 10, -4 },
              { 11519, 10, -4 },
              { 3472, 10, -4 },
              { 13472, 10, -4 },
              { -6528, 10, -4 },
              { -14081, 10, -4 },
              { 8472, 10, -4 },
              { -1528, 10, -4 },
              { -21524, 10, -4 },
              { 12132, 10, -4 },
              { -5188, 10, -4 },
              { 13472, 10, -4 },
              { -19462, 10, -4 },
              { -31029, 10, -4 },
              { 12132, 10, -4 },
              { -5188, 10, -4 },
              { 3472, 10, -4 },
              { -26904, 10, -4 },
              { -38472, 10, -4 },
              { -3641, 10, -3 },
              { 28472, 10, -4 },
              { 38472, 10, -4 },
              { 17412, 10, -4 },
              { 19672, 10, -4 },
              { -12728, 10, -4 },
              { -4628, 10, -4 },
              { 17502, 10, -4 },
              { -10558, 10, -4 },
              { -13568, 10, -4 },
              { -32307, 10, -4 },
              { 17502, 10, -4 },
              { -10558, 10, -4 },
              { 3472, 10, -4 },
              { -44365, 10, -4 },
              { -41024, 10, -4 },
              { 29548, 10, -4 },
              { 22646, 10, -4 },
              { 38472, 10, -4 },
              { 44672, 10, -4 },
              { 38472, 10, -4 },
              { -29457, 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 {
                5,
                5,
                5,
                6,
                7,
                8,
                8,
                10,
                10,
                11,
                12,
                14,
                16,
                16,
                17,
                18,
                20,
                21,
                22,
                23,
                25,
                26
              },
              aid2 {
                6,
                8,
                12,
                7,
                9,
                9,
                11,
                17,
                18,
                14,
                15,
                15,
                20,
                21,
                22,
                23,
                25,
                26,
                24,
                24,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 587, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 "2021.10.14"
        },
        value binary '00000371E07A38000000000000000000000000000001600000003C60
8000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C008280203722
2008D821BE6CD80826F2C2B5BB86710864C011C8F987BED9F39E80000100000000000000020000
000000000000000000'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
 3-(3-hydroxybenzoyl)-2-phenyl-indolizine-7-carboxylate"
      },
      {
        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 "3-[(3-hydroxyphenyl)-oxomethyl]-2-phenyl-7-indolizinecarbo
xylic 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 3-(3-hydroxybenzoyl)-2-phenylindolizine-7-carboxylate"
      },
      {
        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 3-(3-hydroxybenzoyl)-2-phenylindolizine-7-carboxylate"
      },
      {
        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
 3-(3-hydroxyphenyl)carbonyl-2-phenyl-indolizine-7-carboxylate"
      },
      {
        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 "3-(3-hydroxybenzoyl)-2-phenyl-indolizine-7-carboxylic 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/C24H19NO4/c1-2-29-24(28)18-11-12-25-19(13-18)15-2
1(16-7-4-3-5-8-16)22(25)23(27)17-9-6-10-20(26)14-17/h3-15,26H,2H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PTHUUCYRNSQHGE-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 { 57, 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 "385.13140809"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H19NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "385.4"
      },
      {
        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)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC(=CC=C3)O)C4=CC=CC=C4"
      },
      {
        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)C1=CC2=CC(=C(N2C=C1)C(=O)C3=CC(=CC=C3)O)C4=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 "2021.10.14"
        },
        value fval { 68, 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 "385.13140809"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}