PC-Compounds ::= {
  {
    id {
      id cid 58261697
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        5,
        10,
        6,
        10,
        24,
        26,
        25,
        26,
        7,
        9,
        8,
        9,
        11,
        12,
        13,
        14,
        28,
        17,
        18,
        29,
        19,
        30,
        20,
        31,
        21,
        32,
        18,
        19,
        22,
        20,
        21,
        23,
        24,
        25,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        27,
        45,
        46,
        47
      },
      order {
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          46,
          47
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 49272, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 69501, 10, -4 },
              { 63301, 10, -4 },
              { 57101, 10, -4 },
              { 89282, 10, -4 },
              { 75252, 10, -4 },
              { 103503, 10, -4 },
              { 111972, 10, -4 },
              { 109703, 10, -4 }
            },
            y {
              { -225, 10, -2 },
              { -75, 10, -2 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { -225, 10, -2 },
              { 75, 10, -2 },
              { -75, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -175, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { -325, 10, -2 },
              { 275, 10, -2 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { -225, 10, -2 },
              { 225, 10, -2 },
              { 225, 10, -2 },
              { -375, 10, -2 },
              { 375, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -325, 10, -2 },
              { -375, 10, -2 },
              { -44, 10, -2 },
              { -356, 10, -2 },
              { -113, 10, -2 },
              { 94, 10, -2 },
              { 94, 10, -2 },
              { -437, 10, -2 },
              { -194, 10, -2 },
              { 256, 10, -2 },
              { 256, 10, -2 },
              { -32131, 10, -4 },
              { -406, 10, -2 },
              { -42869, 10, -4 },
              { 375, 10, -2 },
              { 437, 10, -2 },
              { 375, 10, -2 },
              { -113, 10, -2 },
              { -356, 10, -2 },
              { -42869, 10, -4 },
              { -406, 10, -2 },
              { -32131, 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
              },
              aid1 {
                1,
                1,
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                6,
                7,
                7,
                8,
                8,
                11,
                12,
                13,
                14,
                15,
                15,
                16,
                16,
                17,
                17
              },
              aid2 {
                5,
                10,
                6,
                10,
                24,
                26,
                25,
                26,
                9,
                9,
                11,
                12,
                13,
                14,
                18,
                19,
                20,
                21,
                18,
                19,
                20,
                21,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 415, 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 4
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371E07B80000000000000000000000000000000000000003C78
8100000000000001F400001C00000000000C08C11F043F9096081000A003366764008280293102
A009D8203864988828A2C0D9D1842408688002C8C8271080C00E40000000000000008000000000
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 "2-(2-methylpyrimidin-5-yl)-4,6-bis(p-tolyl)pyrimidine"
      },
      {
        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 "4,6-bis(4-methylphenyl)-2-(2-methyl-5-pyrimidinyl)pyrimidi
ne"
      },
      {
        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 "4,6-bis(4-methylphenyl)-2-(2-methylpyrimidin-5-yl)pyrimidi
ne"
      },
      {
        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 "4,6-bis(4-methylphenyl)-2-(2-methylpyrimidin-5-yl)pyrimidi
ne"
      },
      {
        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 "4,6-bis(4-methylphenyl)-2-(2-methylpyrimidin-5-yl)pyrimidi
ne"
      },
      {
        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-(2-methylpyrimidin-5-yl)-4,6-bis(p-tolyl)pyrimidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H20N4/c1-15-4-8-18(9-5-15)21-12-22(19-10-6-16(
2)7-11-19)27-23(26-21)20-13-24-17(3)25-14-20/h4-14H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XZBLAKGLYKXCCC-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 { 46, 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 "352.16879665"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H20N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "352.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CN=C(N=C3)C)C4=CC=C(C=C4)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CN=C(N=C3)C)C4=CC=C(C=C4)C"
      },
      {
        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 { 516, 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 "352.16879665"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}