PC-Compounds ::= {
  {
    id {
      id cid 70678951
    },
    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
      },
      element {
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 47,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        7,
        15,
        31,
        15,
        18,
        18,
        19,
        40,
        18,
        20,
        27,
        28,
        8,
        9,
        11,
        13,
        12,
        14,
        11,
        12,
        16,
        29,
        30,
        32,
        33,
        34,
        35,
        36,
        37,
        17,
        21,
        38,
        20,
        39,
        22,
        23,
        41,
        27,
        44,
        24,
        42,
        25,
        43,
        26,
        45,
        26,
        46,
        28
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        triple,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 10,
        lbottom 38,
        right 21,
        rtop 44,
        rbottom 27,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 4769, 10, -3 },
              { 5635, 10, -3 },
              { 6501, 10, -3 },
              { 73671, 10, -4 },
              { 3903, 10, -3 },
              { 108312, 10, -4 },
              { 4769, 10, -3 },
              { 5635, 10, -3 },
              { 3903, 10, -3 },
              { 4769, 10, -3 },
              { 5635, 10, -3 },
              { 3903, 10, -3 },
              { 6501, 10, -3 },
              { 30369, 10, -4 },
              { 5635, 10, -3 },
              { 4769, 10, -3 },
              { 6501, 10, -3 },
              { 6501, 10, -3 },
              { 73671, 10, -4 },
              { 73671, 10, -4 },
              { 3903, 10, -3 },
              { 73671, 10, -4 },
              { 82331, 10, -4 },
              { 82331, 10, -4 },
              { 90991, 10, -4 },
              { 90991, 10, -4 },
              { 3903, 10, -3 },
              { 99651, 10, -4 },
              { 6172, 10, -3 },
              { 3366, 10, -3 },
              { 4232, 10, -3 },
              { 6811, 10, -3 },
              { 7038, 10, -3 },
              { 6191, 10, -3 },
              { 33469, 10, -4 },
              { 25, 10, -1 },
              { 27269, 10, -4 },
              { 53059, 10, -4 },
              { 6501, 10, -3 },
              { 59641, 10, -4 },
              { 7904, 10, -3 },
              { 68301, 10, -4 },
              { 82331, 10, -4 },
              { 3366, 10, -3 },
              { 82331, 10, -4 },
              { 9636, 10, -3 },
              { 0, 10, 0 }
            },
            y {
              { 65, 10, -1 },
              { 8, 10, 0 },
              { 95, 10, -1 },
              { 8, 10, 0 },
              { 0, 10, 0 },
              { 12, 10, 0 },
              { 55, 10, -1 },
              { 5, 10, 0 },
              { 5, 10, 0 },
              { 35, 10, -1 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 55, 10, -1 },
              { 7, 10, 0 },
              { 25, 10, -1 },
              { 65, 10, -1 },
              { 85, 10, -1 },
              { 1, 10, 1 },
              { 7, 10, 0 },
              { 2, 10, 0 },
              { 11, 10, 0 },
              { 95, 10, -1 },
              { 115, 10, -1 },
              { 1, 10, 1 },
              { 11, 10, 0 },
              { 1, 10, 0 },
              { 115, 10, -1 },
              { 369, 10, -2 },
              { 369, 10, -2 },
              { 681, 10, -2 },
              { 49631, 10, -4 },
              { 581, 10, -2 },
              { 60369, 10, -4 },
              { 60369, 10, -4 },
              { 581, 10, -2 },
              { 49631, 10, -4 },
              { 219, 10, -2 },
              { 588, 10, -2 },
              { 981, 10, -2 },
              { 669, 10, -2 },
              { 1131, 10, -2 },
              { 888, 10, -2 },
              { 231, 10, -2 },
              { 1212, 10, -2 },
              { 969, 10, -2 },
              { 581, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                7,
                7,
                8,
                9,
                10,
                10,
                15,
                17,
                19,
                19,
                22,
                23,
                24,
                25
              },
              aid2 {
                15,
                18,
                18,
                20,
                8,
                9,
                11,
                12,
                11,
                12,
                17,
                20,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 1,
    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 { 607, 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 6
      },
      {
        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 3
      },
      {
        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 '00000371E07B80000000000000000000000000000000000000003C60
8000000000000001D000001C00100000000C08C11A043FF096C81000B00636676400A280293102
A009D82038649888A8E2C0D9D1842408689002C8C82F1080400E08000200000200001000040000
040000000000000000'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-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin
-2-yl]amino]benzonitrile;hydron"
      },
      {
        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-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyrim
idinyl]amino]benzonitrile;hydron"
      },
      {
        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-[[4-[4-[(<I>E</I>)-2-cyanoethenyl]-2,6-dimethylanilino]p
yrimidin-2-yl]amino]benzonitrile;hydron"
      },
      {
        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-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidi
n-2-yl]amino]benzonitrile;hydron"
      },
      {
        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-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]p
yrimidin-2-yl]amino]benzenecarbonitrile;hydron"
      },
      {
        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-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin
-2-yl]amino]benzonitrile;hydron"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-2
0-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28
)/p+1/b4-3+"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YIBOMRUWOWDFLG-ONEGZZNKSA-O"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "367.16711963"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H19N6+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "367.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[H+].CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[H+].CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/
C#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 { 974, 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 "367.16711963"
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}