PC-Compounds ::= {
  {
    id {
      id cid 44397540
    },
    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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        13,
        20,
        25,
        4,
        6,
        9,
        5,
        26,
        27,
        10,
        28,
        29,
        7,
        12,
        8,
        14,
        9,
        13,
        30,
        11,
        31,
        32,
        18,
        33,
        34,
        16,
        35,
        15,
        17,
        36,
        19,
        37,
        38,
        17,
        39,
        40,
        41,
        42,
        43,
        20,
        21,
        22,
        23,
        44,
        24,
        45,
        24,
        46,
        47,
        48,
        49,
        50
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 43211, 10, -4 },
              { 46318, 10, -4 },
              { 46783, 10, -4 },
              { 49889, 10, -4 },
              { 59674, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 62781, 10, -4 },
              { 72566, 10, -4 },
              { 2866, 10, -3 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 59674, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 75673, 10, -4 },
              { 62781, 10, -4 },
              { 56103, 10, -4 },
              { 72566, 10, -4 },
              { 59209, 10, -4 },
              { 75673, 10, -4 },
              { 68994, 10, -4 },
              { 39639, 10, -4 },
              { 43751, 10, -4 },
              { 49684, 10, -4 },
              { 65812, 10, -4 },
              { 5988, 10, -3 },
              { 58819, 10, -4 },
              { 56643, 10, -4 },
              { 62575, 10, -4 },
              { 78704, 10, -4 },
              { 72772, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 5988, 10, -3 },
              { 65812, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 6978, 10, -3 },
              { 77599, 10, -4 },
              { 81566, 10, -4 },
              { 76707, 10, -4 },
              { 55069, 10, -4 },
              { 81739, 10, -4 },
              { 7092, 10, -3 },
              { 44254, 10, -4 },
              { 35498, 10, -4 },
              { 35024, 10, -4 }
            },
            y {
              { 21274, 10, -4 },
              { 30779, 10, -4 },
              { -11769, 10, -4 },
              { -21274, 10, -4 },
              { -23336, 10, -4 },
              { -8722, 10, -4 },
              { 1278, 10, -4 },
              { 4326, 10, -4 },
              { -3722, 10, -4 },
              { -32841, 10, -4 },
              { -34904, 10, -4 },
              { -13722, 10, -4 },
              { 13831, 10, -4 },
              { 6278, 10, -4 },
              { 15893, 10, -4 },
              { -8722, 10, -4 },
              { 1278, 10, -4 },
              { -44409, 10, -4 },
              { 25398, 10, -4 },
              { 32841, 10, -4 },
              { 27461, 10, -4 },
              { 42347, 10, -4 },
              { 36966, 10, -4 },
              { 44409, 10, -4 },
              { 38222, 10, -4 },
              { -22148, 10, -4 },
              { -27471, 10, -4 },
              { -22463, 10, -4 },
              { -1714, 10, -3 },
              { -3722, 10, -4 },
              { -33715, 10, -4 },
              { -39038, 10, -4 },
              { -3403, 10, -3 },
              { -28707, 10, -4 },
              { -19922, 10, -4 },
              { 12478, 10, -4 },
              { 9697, 10, -4 },
              { 1502, 10, -3 },
              { -11822, 10, -4 },
              { 4378, 10, -4 },
              { -46335, 10, -4 },
              { -50302, 10, -4 },
              { -42483, 10, -4 },
              { 22846, 10, -4 },
              { 46961, 10, -4 },
              { 38244, 10, -4 },
              { 50302, 10, -4 },
              { 42363, 10, -4 },
              { 42837, 10, -4 },
              { 34082, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                6,
                6,
                7,
                7,
                8,
                12,
                14,
                16,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                6,
                9,
                7,
                12,
                8,
                14,
                9,
                16,
                17,
                17,
                20,
                21,
                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 { 424, 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 8
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003060
0000000000005801F400001E00000000000C0CC19E063EC6F30C1400A803B47744008288203522
2008D8213E6CD80C26FAC4B59B8431A864C011C8E9C79EC8F08E80000000000A00000000000000
140000000000000000'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-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone"
      },
      {
        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-(2-methoxyphenyl)-1-(1-pentyl-3-indolyl)ethanone"
      },
      {
        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-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone"
      },
      {
        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-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone"
      },
      {
        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-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone"
      },
      {
        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 "1-(1-amylindol-3-yl)-2-(2-methoxyphenyl)ethanone"
      },
      {
        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/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18
)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FFLSJIQJQKDDCM-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 { 5, 10, 0 }
      },
      {
        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 "CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3OC"
      },
      {
        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 { 312, 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
    }
  }
}