PC-Compounds ::= {
  {
    id {
      id cid 18771283
    },
    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
      },
      element {
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        11,
        25,
        9,
        4,
        6,
        13,
        5,
        9,
        7,
        8,
        7,
        11,
        26,
        20,
        27,
        28,
        12,
        14,
        15,
        29,
        30,
        19,
        17,
        18,
        23,
        33,
        16,
        31,
        32,
        21,
        22,
        24,
        34,
        35,
        21,
        36,
        22,
        37,
        23,
        38,
        41,
        42,
        43,
        39,
        40,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 43211, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 49889, 10, -4 },
              { 8903, 10, -3 },
              { 2866, 10, -3 },
              { 59674, 10, -4 },
              { 2866, 10, -3 },
              { 92136, 10, -4 },
              { 79244, 10, -4 },
              { 101921, 10, -4 },
              { 62781, 10, -4 },
              { 66353, 10, -4 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 72566, 10, -4 },
              { 76138, 10, -4 },
              { 2, 10, 0 },
              { 105028, 10, -4 },
              { 2, 10, 0 },
              { 48709, 10, -4 },
              { 61542, 10, -4 },
              { 68445, 10, -4 },
              { 95168, 10, -4 },
              { 89235, 10, -4 },
              { 85998, 10, -4 },
              { 9193, 10, -3 },
              { 2866, 10, -3 },
              { 108059, 10, -4 },
              { 102127, 10, -4 },
              { 5864, 10, -3 },
              { 64427, 10, -4 },
              { 14631, 10, -4 },
              { 74492, 10, -4 },
              { 80279, 10, -4 },
              { 72988, 10, -4 },
              { 70719, 10, -4 },
              { 62249, 10, -4 },
              { 14631, 10, -4 },
              { 99135, 10, -4 },
              { 106954, 10, -4 },
              { 110921, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { 30937, 10, -4 },
              { -14059, 10, -4 },
              { 5937, 10, -4 },
              { 289, 10, -3 },
              { 10937, 10, -4 },
              { 15937, 10, -4 },
              { 18984, 10, -4 },
              { 10937, 10, -4 },
              { -6616, 10, -4 },
              { -14864, 10, -4 },
              { 20937, 10, -4 },
              { -8678, 10, -4 },
              { 937, 10, -4 },
              { -2437, 10, -3 },
              { -12802, 10, -4 },
              { -26432, 10, -4 },
              { -18183, 10, -4 },
              { -1235, 10, -4 },
              { 15937, 10, -4 },
              { 19597, 10, -4 },
              { -20245, 10, -4 },
              { -3297, 10, -4 },
              { 5937, 10, -4 },
              { -35937, 10, -4 },
              { 35937, 10, -4 },
              { 24878, 10, -4 },
              { 4831, 10, -4 },
              { 8816, 10, -4 },
              { -13991, 10, -4 },
              { -8668, 10, -4 },
              { -25243, 10, -4 },
              { -30566, 10, -4 },
              { -5263, 10, -4 },
              { -25558, 10, -4 },
              { -20235, 10, -4 },
              { -22798, 10, -4 },
              { 4658, 10, -4 },
              { 19037, 10, -4 },
              { -26138, 10, -4 },
              { 1318, 10, -4 },
              { 16497, 10, -4 },
              { 24966, 10, -4 },
              { 22697, 10, -4 },
              { 2837, 10, -4 },
              { -37863, 10, -4 },
              { -4183, 10, -3 },
              { -34011, 10, -4 },
              { 41306, 10, -4 },
              { 39037, 10, -4 },
              { 30568, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                3,
                4,
                5,
                6,
                6,
                11,
                12,
                12,
                13,
                15,
                15,
                17,
                18,
                19
              },
              aid2 {
                4,
                6,
                13,
                5,
                7,
                7,
                11,
                19,
                17,
                18,
                23,
                21,
                22,
                21,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 43, 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 "2021.10.14"
        },
        value ival 2
      },
      {
        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 0
      },
      {
        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 7
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003C40
0000000000005801F000001E00000000000C0CC19E063EC6B30C1C00A803B47744048288203762
2008D821BF6CD80E26F2C4B5BB85312864C011D8E987B8D9E39E40000000000000008000000000
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 "(4-butylphenyl)-(2-ethyl-8-methoxy-indolizin-3-yl)methanone"
      },
      {
        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 "(4-butylphenyl)-(2-ethyl-8-methoxy-3-indolizinyl)methanone"
      },
      {
        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 "(4-butylphenyl)-(2-ethyl-8-methoxyindolizin-3-yl)methanone"
      },
      {
        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 "(4-butylphenyl)-(2-ethyl-8-methoxyindolizin-3-yl)methanone"
      },
      {
        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 "(4-butylphenyl)-(2-ethyl-8-methoxy-indolizin-3-yl)methanone"
      },
      {
        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 "(4-butylphenyl)-(2-ethyl-8-methoxy-indolizin-3-yl)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H25NO2/c1-4-6-8-16-10-12-18(13-11-16)22(24)21-
17(5-2)15-19-20(25-3)9-7-14-23(19)21/h7,9-15H,4-6,8H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DYKFFBATGMNUMC-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 { 68, 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 "335.188529040"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H25NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "335.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3OC)CC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3OC)CC"
      },
      {
        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 { 307, 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 "335.188529040"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}