PC-Compounds ::= {
  {
    id {
      id cid 24747801
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        35,
        36,
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        38,
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        40,
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        43,
        44,
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        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32
      },
      aid2 {
        9,
        10,
        13,
        17,
        24,
        32,
        6,
        7,
        8,
        31,
        55,
        56,
        9,
        33,
        34,
        10,
        35,
        36,
        12,
        14,
        37,
        38,
        39,
        40,
        12,
        13,
        15,
        41,
        16,
        16,
        42,
        17,
        19,
        43,
        18,
        20,
        21,
        25,
        22,
        44,
        23,
        45,
        24,
        46,
        24,
        47,
        26,
        27,
        28,
        29,
        48,
        30,
        49,
        31,
        50,
        31,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 72764, 10, -4 },
              { 1186, 10, -2 },
              { 3732, 10, -3 },
              { 91403, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 72764, 10, -4 },
              { 54641, 10, -4 },
              { 786, 10, -2 },
              { 886, 10, -2 },
              { 7587, 10, -3 },
              { 936, 10, -2 },
              { 936, 10, -2 },
              { 1036, 10, -2 },
              { 1036, 10, -2 },
              { 1086, 10, -2 },
              { 78977, 10, -4 },
              { 82083, 10, -4 },
              { 75405, 10, -4 },
              { 91868, 10, -4 },
              { 78512, 10, -4 },
              { 94975, 10, -4 },
              { 88297, 10, -4 },
              { 1236, 10, -2 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 54641, 10, -4 },
              { 905, 10, -2 },
              { 905, 10, -2 },
              { 1067, 10, -2 },
              { 1067, 10, -2 },
              { 69338, 10, -4 },
              { 96009, 10, -4 },
              { 74371, 10, -4 },
              { 101042, 10, -4 },
              { 11823, 10, -3 },
              { 1267, 10, -2 },
              { 128969, 10, -4 },
              { 87263, 10, -4 },
              { 9747, 10, -3 }
            },
            y {
              { -9847, 10, -4 },
              { -37894, 10, -4 },
              { -29847, 10, -4 },
              { -19847, 10, -4 },
              { 35232, 10, -4 },
              { -9847, 10, -4 },
              { -24847, 10, -4 },
              { -24847, 10, -4 },
              { -4847, 10, -4 },
              { -19847, 10, -4 },
              { -24847, 10, -4 },
              { -19847, 10, -4 },
              { -34847, 10, -4 },
              { -34847, 10, -4 },
              { -21799, 10, -4 },
              { -39847, 10, -4 },
              { -29847, 10, -4 },
              { -29847, 10, -4 },
              { -12294, 10, -4 },
              { -38507, 10, -4 },
              { -21186, 10, -4 },
              { -38507, 10, -4 },
              { -21186, 10, -4 },
              { -29847, 10, -4 },
              { -2789, 10, -4 },
              { 6716, 10, -4 },
              { 14159, 10, -4 },
              { 8779, 10, -4 },
              { 23664, 10, -4 },
              { 18284, 10, -4 },
              { 25727, 10, -4 },
              { -38507, 10, -4 },
              { -10923, 10, -4 },
              { -4021, 10, -4 },
              { -29596, 10, -4 },
              { -29596, 10, -4 },
              { -97, 10, -4 },
              { -97, 10, -4 },
              { -1877, 10, -3 },
              { -25673, 10, -4 },
              { -13647, 10, -4 },
              { -37947, 10, -4 },
              { -46047, 10, -4 },
              { -43876, 10, -4 },
              { -15817, 10, -4 },
              { -43876, 10, -4 },
              { -15817, 10, -4 },
              { 12881, 10, -4 },
              { 4164, 10, -4 },
              { 28279, 10, -4 },
              { 19562, 10, -4 },
              { -41607, 10, -4 },
              { -43876, 10, -4 },
              { -35407, 10, -4 },
              { 39847, 10, -4 },
              { 3651, 10, -3 }
            },
            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 {
                2,
                2,
                8,
                8,
                11,
                11,
                11,
                13,
                14,
                15,
                18,
                18,
                20,
                21,
                22,
                23,
                26,
                26,
                27,
                28,
                29,
                30
              },
              aid2 {
                13,
                17,
                12,
                14,
                12,
                13,
                15,
                16,
                16,
                17,
                20,
                21,
                22,
                23,
                24,
                24,
                27,
                28,
                29,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    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 { 665, 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 5
      },
      {
        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 1
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B30000000000000000000000000000001200000003C60
C100000000004801F400001E00100000000C0CE1980632C6C3400440C812A45240088208002522
000888010E6CC80E2632C4B59B873928E4D011D8E987BCFDFFDEA8400040000800005080008000
100000000000000000'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-[2-[2-(4-methoxyphenyl)-5-morpholino-benzofuran-3-yl]eth
ynyl]aniline"
      },
      {
        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-[2-[2-(4-methoxyphenyl)-5-(4-morpholinyl)-3-benzofuranyl
]ethynyl]aniline"
      },
      {
        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-[2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-
yl]ethynyl]aniline"
      },
      {
        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-[2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-
yl]ethynyl]aniline"
      },
      {
        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-[2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-
yl]ethynyl]aniline"
      },
      {
        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-[2-[2-(4-methoxyphenyl)-5-morpholino-benzofuran-3-yl]et
hynyl]phenyl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H24N2O3/c1-30-23-10-5-20(6-11-23)27-24(12-4-19
-2-7-21(28)8-3-19)25-18-22(9-13-26(25)32-27)29-14-16-31-17-15-29/h2-3,5-11,13,
18H,14-17,28H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WKYLXDFSHZFFAL-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 "424.17869263"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H24N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "424.5"
      },
      {
        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(C3=C(O2)C=CC(=C3)N4CCOCC4)C#CC5=CC=C(C
=C5)N"
      },
      {
        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(C3=C(O2)C=CC(=C3)N4CCOCC4)C#CC5=CC=C(C
=C5)N"
      },
      {
        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 { 609, 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 "424.17869263"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}