PC-Compounds ::= {
  {
    id {
      id cid 21103201
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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        22,
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        59,
        60,
        61,
        62,
        63,
        64,
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      element {
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        n,
        n,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
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        8,
        8,
        9,
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        9,
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        10,
        10,
        11,
        11,
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        12,
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        13,
        13,
        14,
        14,
        16,
        17,
        17,
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        21,
        22,
        22,
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        25,
        25,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
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        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        39,
        39,
        40
      },
      aid2 {
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        11,
        12,
        13,
        8,
        14,
        15,
        15,
        16,
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        28,
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        41,
        9,
        10,
        42,
        11,
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        44,
        12,
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        17,
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        16,
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        22,
        54,
        23,
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        24,
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        23,
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        26,
        60,
        26,
        61,
        27,
        28,
        30,
        31,
        32,
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        33,
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        62,
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        63,
        38,
        64,
        39,
        65,
        37,
        66,
        41,
        40,
        67,
        40,
        68,
        69
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
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          15,
          16,
          17,
          18,
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          20,
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          22,
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          33,
          34,
          35,
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          41,
          42,
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          44,
          45,
          46,
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          51,
          52,
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          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 89691, 10, -4 },
              { 107243, 10, -4 },
              { 107243, 10, -4 },
              { 102243, 10, -4 },
              { 63942, 10, -4 },
              { 63942, 10, -4 },
              { 2, 10, 0 },
              { 107243, 10, -4 },
              { 115904, 10, -4 },
              { 98583, 10, -4 },
              { 115904, 10, -4 },
              { 98583, 10, -4 },
              { 107243, 10, -4 },
              { 115291, 10, -4 },
              { 99196, 10, -4 },
              { 112184, 10, -4 },
              { 98583, 10, -4 },
              { 125076, 10, -4 },
              { 118863, 10, -4 },
              { 89923, 10, -4 },
              { 98583, 10, -4 },
              { 131754, 10, -4 },
              { 128648, 10, -4 },
              { 81263, 10, -4 },
              { 89923, 10, -4 },
              { 81263, 10, -4 },
              { 72602, 10, -4 },
              { 72602, 10, -4 },
              { 55282, 10, -4 },
              { 81263, 10, -4 },
              { 55282, 10, -4 },
              { 46342, 10, -4 },
              { 46342, 10, -4 },
              { 81263, 10, -4 },
              { 89923, 10, -4 },
              { 37282, 10, -4 },
              { 37282, 10, -4 },
              { 89923, 10, -4 },
              { 98583, 10, -4 },
              { 98583, 10, -4 },
              { 28641, 10, -4 },
              { 101874, 10, -4 },
              { 12201, 10, -3 },
              { 118024, 10, -4 },
              { 96463, 10, -4 },
              { 92477, 10, -4 },
              { 118024, 10, -4 },
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              { 113349, 10, -4 },
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              { 75893, 10, -4 },
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              { 46414, 10, -4 },
              { 75893, 10, -4 },
              { 89923, 10, -4 },
              { 31924, 10, -4 },
              { 89923, 10, -4 },
              { 103953, 10, -4 },
              { 103953, 10, -4 }
            },
            y {
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              { 3608, 10, -4 },
              { 33608, 10, -4 },
              { 48906, 10, -4 },
              { -21392, 10, -4 },
              { -41392, 10, -4 },
              { -46667, 10, -4 },
              { 23608, 10, -4 },
              { 18608, 10, -4 },
              { 18608, 10, -4 },
              { 8608, 10, -4 },
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              { -6392, 10, -4 },
              { 39444, 10, -4 },
              { 39444, 10, -4 },
              { 48949, 10, -4 },
              { -11392, 10, -4 },
              { 37382, 10, -4 },
              { 56392, 10, -4 },
              { -6392, 10, -4 },
              { -21392, 10, -4 },
              { 44825, 10, -4 },
              { 5433, 10, -3 },
              { -11392, 10, -4 },
              { -26392, 10, -4 },
              { -21392, 10, -4 },
              { -26392, 10, -4 },
              { -36392, 10, -4 },
              { -26392, 10, -4 },
              { -41392, 10, -4 },
              { -36392, 10, -4 },
              { -21046, 10, -4 },
              { -41739, 10, -4 },
              { -51392, 10, -4 },
              { -36392, 10, -4 },
              { -26184, 10, -4 },
              { -366, 10, -2 },
              { -56392, 10, -4 },
              { -41392, 10, -4 },
              { -51392, 10, -4 },
              { -41634, 10, -4 },
              { 26708, 10, -4 },
              { 17531, 10, -4 },
              { 24434, 10, -4 },
              { 24434, 10, -4 },
              { 17531, 10, -4 },
              { 2782, 10, -4 },
              { 9684, 10, -4 },
              { 9684, 10, -4 },
              { 2782, 10, -4 },
              { -12218, 10, -4 },
              { -5316, 10, -4 },
              { 53909, 10, -4 },
              { 31488, 10, -4 },
              { 62285, 10, -4 },
              { -192, 10, -4 },
              { -24492, 10, -4 },
              { 43546, 10, -4 },
              { 58945, 10, -4 },
              { -8292, 10, -4 },
              { -32592, 10, -4 },
              { -14846, 10, -4 },
              { -47938, 10, -4 },
              { -54492, 10, -4 },
              { -30192, 10, -4 },
              { -23063, 10, -4 },
              { -62592, 10, -4 },
              { -38292, 10, -4 },
              { -54492, 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,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                14,
                14,
                16,
                17,
                17,
                18,
                19,
                20,
                21,
                22,
                24,
                25,
                27,
                29,
                29,
                30,
                30,
                31,
                32,
                33,
                34,
                35,
                36,
                38,
                39
              },
              aid2 {
                14,
                15,
                15,
                16,
                27,
                29,
                28,
                31,
                16,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                23,
                26,
                26,
                28,
                31,
                32,
                34,
                35,
                33,
                36,
                37,
                38,
                39,
                37,
                40,
                40
              }
            }
          }
        }
      }
    },
    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 { 942, 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 '00000371E07FA0000000000000000000000000000001600000003C78
C1820000000058B1F400001E00100000000C28C11E0431C0B3C81000B80724625400A280242112
2008982038749888E0E2C0D191942008689602C8C82F1080C00E48000040000000209000008000
000040000000000000'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-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]methyl]p
henyl]-3-phenyl-quinoxaline-6-carbonitrile"
      },
      {
        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-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]methyl
]phenyl]-3-phenyl-6-quinoxalinecarbonitrile"
      },
      {
        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-[[4-(2-oxo-3<I>H</I>-benzimidazol-1-yl)piperidin-1-yl
]methyl]phenyl]-3-phenylquinoxaline-6-carbonitrile"
      },
      {
        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-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl
]phenyl]-3-phenylquinoxaline-6-carbonitrile"
      },
      {
        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-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1
-yl]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile"
      },
      {
        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-[[4-(2-keto-3H-benzimidazol-1-yl)piperidino]methyl]ph
enyl]-3-phenyl-quinoxaline-6-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C34H28N6O/c35-21-24-12-15-28-30(20-24)37-32(25-6-
2-1-3-7-25)33(36-28)26-13-10-23(11-14-26)22-39-18-16-27(17-19-39)40-31-9-5-4-8
-29(31)38-34(40)41/h1-15,20,27H,16-19,22H2,(H,38,41)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VTRSTVAEWHDNRR-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 { 52, 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 "536.23245954"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C34H28N6O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "536.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C
6)C#N)N=C5C7=CC=CC=C7"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C
6)C#N)N=C5C7=CC=CC=C7"
      },
      {
        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 { 852, 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 "536.23245954"
      }
    },
    count {
      heavy-atom 41,
      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
    }
  }
}