PC-Compounds ::= {
  {
    id {
      id cid 5104459
    },
    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 {
        f,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        20,
        19,
        22,
        17,
        5,
        7,
        9,
        8,
        12,
        7,
        8,
        11,
        17,
        29,
        10,
        30,
        13,
        14,
        15,
        16,
        13,
        31,
        32,
        18,
        33,
        34,
        20,
        35,
        21,
        36,
        37,
        38,
        39,
        40,
        20,
        21,
        41,
        23,
        42,
        43,
        24,
        25,
        26,
        44,
        27,
        45,
        28,
        46,
        28,
        47,
        48
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 99939, 10, -4 },
              { 109939, 10, -4 },
              { 60531, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 69939, 10, -4 },
              { 64103, 10, -4 },
              { 64103, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 79939, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 84939, 10, -4 },
              { 84939, 10, -4 },
              { 6721, 10, -3 },
              { 2, 10, 0 },
              { 99939, 10, -4 },
              { 94939, 10, -4 },
              { 94939, 10, -4 },
              { 114939, 10, -4 },
              { 124939, 10, -4 },
              { 129939, 10, -4 },
              { 129939, 10, -4 },
              { 139939, 10, -4 },
              { 139939, 10, -4 },
              { 144939, 10, -4 },
              { 66029, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 81839, 10, -4 },
              { 81839, 10, -4 },
              { 73277, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 98039, 10, -4 },
              { 116016, 10, -4 },
              { 109113, 10, -4 },
              { 126839, 10, -4 },
              { 126839, 10, -4 },
              { 143039, 10, -4 },
              { 143039, 10, -4 },
              { 151139, 10, -4 }
            },
            y {
              { -13483, 10, -4 },
              { 3838, 10, -4 },
              { -21158, 10, -4 },
              { -1162, 10, -4 },
              { 8838, 10, -4 },
              { 3838, 10, -4 },
              { -421, 10, -3 },
              { 11885, 10, -4 },
              { -6162, 10, -4 },
              { -1162, 10, -4 },
              { 3838, 10, -4 },
              { 13838, 10, -4 },
              { 8838, 10, -4 },
              { -6162, 10, -4 },
              { -4823, 10, -4 },
              { 12498, 10, -4 },
              { -13715, 10, -4 },
              { -1162, 10, -4 },
              { 3838, 10, -4 },
              { -4823, 10, -4 },
              { 12498, 10, -4 },
              { 12498, 10, -4 },
              { 12498, 10, -4 },
              { 21158, 10, -4 },
              { 3838, 10, -4 },
              { 21158, 10, -4 },
              { 3838, 10, -4 },
              { 12498, 10, -4 },
              { 17778, 10, -4 },
              { -12362, 10, -4 },
              { 20038, 10, -4 },
              { 11938, 10, -4 },
              { -10912, 10, -4 },
              { -10912, 10, -4 },
              { -10192, 10, -4 },
              { 17867, 10, -4 },
              { -14994, 10, -4 },
              { 4207, 10, -4 },
              { 1938, 10, -4 },
              { -6532, 10, -4 },
              { 17867, 10, -4 },
              { 18604, 10, -4 },
              { 14618, 10, -4 },
              { 26527, 10, -4 },
              { -1532, 10, -4 },
              { 26527, 10, -4 },
              { -1532, 10, -4 },
              { 12498, 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 {
                4,
                4,
                4,
                5,
                5,
                6,
                6,
                9,
                10,
                11,
                11,
                12,
                15,
                16,
                19,
                19,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                5,
                7,
                9,
                8,
                12,
                7,
                8,
                10,
                13,
                15,
                16,
                13,
                20,
                21,
                20,
                21,
                24,
                25,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 509, 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 3
      },
      {
        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 '00000371E07A31000000000000000000000000000001600000003C60
8000000000005801F400001F00000000000C0CE19E0E3EC6B30C1C00A8033C77C4008288203722
2008D821BE6CD80C26F2C4B5BB863928E4C011C8E90798C9F09EA0000000000000004000000000
000000000000000000'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 "2-(4-benzyloxy-3-fluoro-phenyl)-6-ethyl-indolizine-3-carba
ldehyde"
      },
      {
        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-ethyl-2-(3-fluoro-4-phenylmethoxyphenyl)-3-indolizinecar
boxaldehyde"
      },
      {
        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 "6-ethyl-2-(3-fluoro-4-phenylmethoxyphenyl)indolizine-3-car
baldehyde"
      },
      {
        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 "6-ethyl-2-(3-fluoro-4-phenylmethoxyphenyl)indolizine-3-car
baldehyde"
      },
      {
        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 "6-ethyl-2-(3-fluoranyl-4-phenylmethoxy-phenyl)indolizine-3
-carbaldehyde"
      },
      {
        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 "2-(4-benzoxy-3-fluoro-phenyl)-6-ethyl-indolizine-3-carbald
ehyde"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H20FNO2/c1-2-17-8-10-20-13-21(23(15-27)26(20)1
4-17)19-9-11-24(22(25)12-19)28-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "COTQXRDOZGTNGU-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 { 63, 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 "373.14780704"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H20FNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "373.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CN2C(=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F)C=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CN2C(=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F)C=C1"
      },
      {
        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 { 307, 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 "373.14780704"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}