PC-Compounds ::= {
  {
    id {
      id cid 67948092
    },
    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,
        51
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29
      },
      aid2 {
        19,
        7,
        8,
        9,
        12,
        16,
        39,
        9,
        10,
        23,
        27,
        30,
        14,
        15,
        10,
        21,
        22,
        23,
        17,
        18,
        19,
        13,
        31,
        32,
        20,
        24,
        17,
        33,
        18,
        34,
        19,
        35,
        36,
        37,
        38,
        25,
        26,
        27,
        40,
        41,
        42,
        43,
        44,
        28,
        45,
        29,
        46,
        30,
        47,
        48,
        49,
        29,
        50,
        51
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        triple,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 52531, 10, -4 },
              { 46783, 10, -4 },
              { 72101, 10, -4 },
              { 46783, 10, -4 },
              { 2, 10, 0 },
              { 55172, 10, -4 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 56103, 10, -4 },
              { 81886, 10, -4 },
              { 84993, 10, -4 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 68994, 10, -4 },
              { 46318, 10, -4 },
              { 62781, 10, -4 },
              { 59209, 10, -4 },
              { 78314, 10, -4 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 94778, 10, -4 },
              { 81421, 10, -4 },
              { 68529, 10, -4 },
              { 2, 10, 0 },
              { 97884, 10, -4 },
              { 91206, 10, -4 },
              { 61851, 10, -4 },
              { 82092, 10, -4 },
              { 88024, 10, -4 },
              { 37144, 10, -4 },
              { 63815, 10, -4 },
              { 692, 10, -2 },
              { 75132, 10, -4 },
              { 42177, 10, -4 },
              { 68848, 10, -4 },
              { 6796, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 68819, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 98918, 10, -4 },
              { 7728, 10, -3 },
              { 63266, 10, -4 },
              { 70842, 10, -4 },
              { 14631, 10, -4 },
              { 103951, 10, -4 },
              { 93132, 10, -4 }
            },
            y {
              { 13776, 10, -4 },
              { -31688, 10, -4 },
              { 17901, 10, -4 },
              { -47782, 10, -4 },
              { -44735, 10, -4 },
              { 49735, 10, -4 },
              { -22182, 10, -4 },
              { -34735, 10, -4 },
              { -39735, 10, -4 },
              { -44735, 10, -4 },
              { -3172, 10, -4 },
              { 19963, 10, -4 },
              { 29468, 10, -4 },
              { -14739, 10, -4 },
              { -2012, 10, -3 },
              { 8395, 10, -4 },
              { -5234, 10, -4 },
              { -10615, 10, -4 },
              { 6333, 10, -4 },
              { 36911, 10, -4 },
              { -29735, 10, -4 },
              { -39735, 10, -4 },
              { -49735, 10, -4 },
              { 3153, 10, -3 },
              { 46416, 10, -4 },
              { 34849, 10, -4 },
              { -34735, 10, -4 },
              { 41035, 10, -4 },
              { 48478, 10, -4 },
              { 42292, 10, -4 },
              { 13766, 10, -4 },
              { 19089, 10, -4 },
              { -16018, 10, -4 },
              { -24735, 10, -4 },
              { 2199, 10, -4 },
              { 7522, 10, -4 },
              { -619, 10, -4 },
              { -9336, 10, -4 },
              { 22515, 10, -4 },
              { -23535, 10, -4 },
              { -45935, 10, -4 },
              { -39735, 10, -4 },
              { -33535, 10, -4 },
              { -55935, 10, -4 },
              { 26916, 10, -4 },
              { 51031, 10, -4 },
              { 31572, 10, -4 },
              { 29096, 10, -4 },
              { -31635, 10, -4 },
              { 42314, 10, -4 },
              { 54372, 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 {
                2,
                2,
                4,
                4,
                5,
                5,
                7,
                7,
                8,
                8,
                10,
                11,
                11,
                13,
                13,
                14,
                15,
                20,
                21,
                24,
                25,
                28
              },
              aid2 {
                8,
                9,
                9,
                10,
                23,
                27,
                14,
                15,
                10,
                21,
                23,
                17,
                18,
                20,
                24,
                17,
                18,
                25,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 622, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 7
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07BA0000000000000000000000000000001600000003C60
8000000000005801FC00001E00100000000C0CC19F043FD0B7CC1000B807B677640082802D3512
A009D8A1B874D888E8F2C0DDF1942508688002C8C9AF1889809E88000000001000001000000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2
-oxo-ethyl]amino]methyl]phenyl]acetonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[[[2-[4-(2-methyl-1-imidazo[4,5-c]pyridinyl)phenyl]-2
-oxoethyl]amino]methyl]phenyl]acetonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2
-oxoethyl]amino]methyl]phenyl]acetonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2
-oxoethyl]amino]methyl]phenyl]acetonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[[[2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-2
-oxidanylidene-ethyl]amino]methyl]phenyl]ethanenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-[[[2-keto-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)ph
enyl]ethyl]amino]methyl]phenyl]acetonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H21N5O/c1-17-28-22-15-26-13-11-23(22)29(17)21-
8-6-19(7-9-21)24(30)16-27-14-20-5-3-2-4-18(20)10-12-25/h2-9,11,13,15,27H,10,14
,16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JTTZMNHSOZKMLM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 29, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "395.17461031"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H21N5O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "395.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CNCC4=CC=CC=C4CC#N)C=CN=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CNCC4=CC=CC=C4CC#N)C=CN=C2"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 836, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "395.17461031"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}