PC-Compounds ::= {
  {
    id {
      id cid 6433090
    },
    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 {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        10,
        7,
        15,
        16,
        10,
        34,
        35,
        15,
        23,
        6,
        8,
        9,
        10,
        7,
        25,
        26,
        27,
        28,
        11,
        13,
        12,
        14,
        17,
        29,
        18,
        30,
        19,
        31,
        20,
        32,
        24,
        23,
        33,
        21,
        36,
        22,
        37,
        21,
        38,
        22,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 75388, 10, -4 },
              { 35388, 10, -4 },
              { 79049, 10, -4 },
              { 2, 10, 0 },
              { 60388, 10, -4 },
              { 50388, 10, -4 },
              { 45388, 10, -4 },
              { 60388, 10, -4 },
              { 60388, 10, -4 },
              { 70388, 10, -4 },
              { 51728, 10, -4 },
              { 69049, 10, -4 },
              { 69049, 10, -4 },
              { 51728, 10, -4 },
              { 29511, 10, -4 },
              { 29511, 10, -4 },
              { 51728, 10, -4 },
              { 69049, 10, -4 },
              { 69049, 10, -4 },
              { 51728, 10, -4 },
              { 60388, 10, -4 },
              { 60388, 10, -4 },
              { 2, 10, 0 },
              { 32601, 10, -4 },
              { 44562, 10, -4 },
              { 51465, 10, -4 },
              { 51214, 10, -4 },
              { 44312, 10, -4 },
              { 46359, 10, -4 },
              { 74418, 10, -4 },
              { 74418, 10, -4 },
              { 46359, 10, -4 },
              { 31426, 10, -4 },
              { 84418, 10, -4 },
              { 79049, 10, -4 },
              { 46359, 10, -4 },
              { 74418, 10, -4 },
              { 74418, 10, -4 },
              { 46359, 10, -4 },
              { 60388, 10, -4 },
              { 60388, 10, -4 },
              { 14984, 10, -4 },
              { 38497, 10, -4 },
              { 34517, 10, -4 },
              { 26704, 10, -4 }
            },
            y {
              { 866, 10, -3 },
              { 866, 10, -3 },
              { -5, 10, -1 },
              { 1366, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { 0, 10, 0 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { 1675, 10, -3 },
              { 57, 10, -3 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -3, 10, 0 },
              { 3, 10, 0 },
              { 366, 10, -3 },
              { 26261, 10, -4 },
              { -2121, 10, -4 },
              { -6106, 10, -4 },
              { 10781, 10, -4 },
              { 14766, 10, -4 },
              { -119, 10, -2 },
              { 119, 10, -2 },
              { -119, 10, -2 },
              { 119, 10, -2 },
              { -5326, 10, -4 },
              { -19, 10, -2 },
              { -112, 10, -2 },
              { -281, 10, -2 },
              { 281, 10, -2 },
              { -281, 10, -2 },
              { 281, 10, -2 },
              { -362, 10, -2 },
              { 362, 10, -2 },
              { 16, 10, -4 },
              { 24345, 10, -4 },
              { 32158, 10, -4 },
              { 28177, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                8,
                8,
                9,
                9,
                11,
                12,
                13,
                14,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                15,
                16,
                15,
                23,
                11,
                13,
                12,
                14,
                17,
                18,
                19,
                20,
                23,
                21,
                22,
                21,
                22
              }
            }
          }
        }
      }
    },
    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 { 395, 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 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 6
      },
      {
        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 '00000371E07B20000000000000000000000000000001600000003060
0000000000000001D000001E00100000000E00C19B043F90974C1000A8023377740002802D3112
A009C801183088886832809D119420002880028888271C88C08F80000000000000000000000000
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-(2-methylimidazol-1-yl)-2,2-diphenyl-butanamide"
      },
      {
        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-methyl-1-imidazolyl)-2,2-diphenylbutanamide"
      },
      {
        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-methylimidazol-1-yl)-2,2-diphenylbutanamide"
      },
      {
        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-methylimidazol-1-yl)-2,2-diphenylbutanamide"
      },
      {
        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-methylimidazol-1-yl)-2,2-diphenyl-butanamide"
      },
      {
        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-methylimidazol-1-yl)-2,2-diphenyl-butyramide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,
17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SQKXYSGRELMAAU-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 { 27, 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 "319.168462302"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H21N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "319.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)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 "319.168462302"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}