PC-Compounds ::= {
  {
    id {
      id cid 15881632
    },
    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
      },
      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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        9,
        19,
        25,
        4,
        6,
        10,
        5,
        9,
        7,
        8,
        7,
        11,
        26,
        14,
        15,
        12,
        13,
        27,
        16,
        28,
        20,
        21,
        16,
        31,
        17,
        29,
        18,
        30,
        32,
        19,
        33,
        19,
        34,
        22,
        35,
        23,
        36,
        24,
        37,
        24,
        38,
        39,
        40,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 59674, 10, -4 },
              { 92619, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 43211, 10, -4 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 2, 10, 0 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 46318, 10, -4 },
              { 33426, 10, -4 },
              { 39639, 10, -4 },
              { 26747, 10, -4 },
              { 29854, 10, -4 },
              { 97619, 10, -4 },
              { 48709, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 80719, 10, -4 },
              { 80719, 10, -4 },
              { 52384, 10, -4 },
              { 315, 10, -2 },
              { 41565, 10, -4 },
              { 20681, 10, -4 },
              { 25713, 10, -4 },
              { 102988, 10, -4 },
              { 100719, 10, -4 },
              { 92249, 10, -4 }
            },
            y {
              { -3643, 10, -4 },
              { 15972, 10, -4 },
              { 10972, 10, -4 },
              { 7925, 10, -4 },
              { 15972, 10, -4 },
              { 20972, 10, -4 },
              { 24019, 10, -4 },
              { 15972, 10, -4 },
              { -1581, 10, -4 },
              { 5972, 10, -4 },
              { 25972, 10, -4 },
              { -9024, 10, -4 },
              { 10972, 10, -4 },
              { 24632, 10, -4 },
              { 7312, 10, -4 },
              { 20972, 10, -4 },
              { 24632, 10, -4 },
              { 7312, 10, -4 },
              { 15972, 10, -4 },
              { -18529, 10, -4 },
              { -6961, 10, -4 },
              { -25972, 10, -4 },
              { -14404, 10, -4 },
              { -2391, 10, -3 },
              { 24632, 10, -4 },
              { 29912, 10, -4 },
              { -228, 10, -4 },
              { 32172, 10, -4 },
              { 30002, 10, -4 },
              { 1942, 10, -4 },
              { 7872, 10, -4 },
              { 24072, 10, -4 },
              { 30002, 10, -4 },
              { 1942, 10, -4 },
              { -19807, 10, -4 },
              { -1068, 10, -4 },
              { -31865, 10, -4 },
              { -13126, 10, -4 },
              { -28524, 10, -4 },
              { 21532, 10, -4 },
              { 30002, 10, -4 },
              { 27732, 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 {
                3,
                3,
                3,
                4,
                5,
                6,
                6,
                8,
                8,
                10,
                11,
                12,
                12,
                13,
                14,
                15,
                17,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                4,
                6,
                10,
                5,
                7,
                7,
                11,
                14,
                15,
                13,
                16,
                20,
                21,
                16,
                17,
                18,
                19,
                19,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 451, 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 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 4
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003C60
8000000000005801F400001E00000000000C0CC19E063EC6B30C1C00A803B47744008288203722
2008D821BE6CD80C26F2C4B5BB84312864C011C8E98798C9F09EA0000000000000004000000000
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 "[2-(4-methoxyphenyl)indolizin-3-yl]-phenyl-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 "[2-(4-methoxyphenyl)-3-indolizinyl]-phenylmethanone"
      },
      {
        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 "[2-(4-methoxyphenyl)indolizin-3-yl]-phenylmethanone"
      },
      {
        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 "[2-(4-methoxyphenyl)indolizin-3-yl]-phenylmethanone"
      },
      {
        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 "[2-(4-methoxyphenyl)indolizin-3-yl]-phenyl-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 "[2-(4-methoxyphenyl)indolizin-3-yl]-phenyl-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/C22H17NO2/c1-25-19-12-10-16(11-13-19)20-15-18-9-5
-6-14-23(18)21(20)22(24)17-7-3-2-4-8-17/h2-15H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FKOCDTUQPNAICE-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 { 58, 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 "327.125928785"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H17NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "327.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=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 "COC1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=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 { 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 "327.125928785"
      }
    },
    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
    }
  }
}