PC-Compounds ::= {
  {
    id {
      id cid 5110569
    },
    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 {
        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,
        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,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        19,
        18,
        21,
        17,
        5,
        7,
        11,
        8,
        9,
        7,
        8,
        10,
        17,
        28,
        12,
        14,
        15,
        16,
        13,
        29,
        13,
        30,
        31,
        34,
        35,
        36,
        19,
        32,
        20,
        33,
        37,
        19,
        20,
        38,
        22,
        39,
        40,
        23,
        24,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44,
        45
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 82619, 10, -4 },
              { 92619, 10, -4 },
              { 43211, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 49889, 10, -4 },
              { 82619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 97619, 10, -4 },
              { 107619, 10, -4 },
              { 112619, 10, -4 },
              { 112619, 10, -4 },
              { 122619, 10, -4 },
              { 122619, 10, -4 },
              { 127619, 10, -4 },
              { 48709, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 },
              { 55956, 10, -4 },
              { 80719, 10, -4 },
              { 98695, 10, -4 },
              { 91793, 10, -4 },
              { 109519, 10, -4 },
              { 109519, 10, -4 },
              { 125719, 10, -4 },
              { 125719, 10, -4 },
              { 133819, 10, -4 }
            },
            y {
              { -14823, 10, -4 },
              { 2498, 10, -4 },
              { -22498, 10, -4 },
              { -2502, 10, -4 },
              { 7498, 10, -4 },
              { 2498, 10, -4 },
              { -555, 10, -3 },
              { 10545, 10, -4 },
              { 12498, 10, -4 },
              { 2498, 10, -4 },
              { -7502, 10, -4 },
              { 7498, 10, -4 },
              { -2502, 10, -4 },
              { 22498, 10, -4 },
              { -6162, 10, -4 },
              { 11158, 10, -4 },
              { -15055, 10, -4 },
              { 2498, 10, -4 },
              { -6162, 10, -4 },
              { 11158, 10, -4 },
              { 11158, 10, -4 },
              { 11158, 10, -4 },
              { 19818, 10, -4 },
              { 2498, 10, -4 },
              { 19818, 10, -4 },
              { 2498, 10, -4 },
              { 11158, 10, -4 },
              { 16438, 10, -4 },
              { -13702, 10, -4 },
              { 10598, 10, -4 },
              { -5602, 10, -4 },
              { -11532, 10, -4 },
              { 16527, 10, -4 },
              { 22498, 10, -4 },
              { 28698, 10, -4 },
              { 22498, 10, -4 },
              { -16333, 10, -4 },
              { 16527, 10, -4 },
              { 17264, 10, -4 },
              { 13278, 10, -4 },
              { 25188, 10, -4 },
              { -2872, 10, -4 },
              { 25188, 10, -4 },
              { -2872, 10, -4 },
              { 11158, 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,
                10,
                11,
                12,
                15,
                16,
                18,
                18,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                5,
                7,
                11,
                8,
                9,
                7,
                8,
                12,
                15,
                16,
                13,
                13,
                19,
                20,
                19,
                20,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 495, 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 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 '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)-8-methyl-indolizine-3-carb
aldehyde"
      },
      {
        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 "2-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-3-indolizineca
rboxaldehyde"
      },
      {
        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 "2-(3-fluoro-4-phenylmethoxyphenyl)-8-methylindolizine-3-ca
rbaldehyde"
      },
      {
        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 "2-(3-fluoro-4-phenylmethoxyphenyl)-8-methylindolizine-3-ca
rbaldehyde"
      },
      {
        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 "2-(3-fluoranyl-4-phenylmethoxy-phenyl)-8-methyl-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)-8-methyl-indolizine-3-carbal
dehyde"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H18FNO2/c1-16-6-5-11-25-21(16)13-19(22(25)14-2
6)18-9-10-23(20(24)12-18)27-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YVWBJFXHWRSIGE-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 { 59, 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 "359.13215698"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H18FNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=CN2C1=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=CN2C1=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F"
      },
      {
        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 "359.13215698"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}