PC-Compounds ::= {
  {
    id {
      id cid 68974100
    },
    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
      },
      element {
        o,
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        23,
        8,
        9,
        12,
        9,
        11,
        14,
        16,
        37,
        10,
        16,
        16,
        22,
        24,
        27,
        10,
        11,
        13,
        15,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        18,
        19,
        22,
        36,
        20,
        21,
        23,
        20,
        38,
        21,
        39,
        40,
        41,
        42,
        24,
        25,
        26,
        43,
        28,
        44,
        28,
        45,
        46
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          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
        },
        conformers {
          {
            x {
              { 115054, 10, -4 },
              { 36636, 10, -4 },
              { 34945, 10, -4 },
              { 80413, 10, -4 },
              { 63092, 10, -4 },
              { 71753, 10, -4 },
              { 132375, 10, -4 },
              { 45772, 10, -4 },
              { 29945, 10, -4 },
              { 54432, 10, -4 },
              { 44727, 10, -4 },
              { 34557, 10, -4 },
              { 2, 10, 0 },
              { 89073, 10, -4 },
              { 54432, 10, -4 },
              { 71753, 10, -4 },
              { 106394, 10, -4 },
              { 89073, 10, -4 },
              { 97734, 10, -4 },
              { 97734, 10, -4 },
              { 106394, 10, -4 },
              { 63092, 10, -4 },
              { 115054, 10, -4 },
              { 123714, 10, -4 },
              { 123714, 10, -4 },
              { 132375, 10, -4 },
              { 141035, 10, -4 },
              { 141035, 10, -4 },
              { 49334, 10, -4 },
              { 40622, 10, -4 },
              { 33268, 10, -4 },
              { 28493, 10, -4 },
              { 20648, 10, -4 },
              { 13834, 10, -4 },
              { 19352, 10, -4 },
              { 49063, 10, -4 },
              { 80413, 10, -4 },
              { 83704, 10, -4 },
              { 97734, 10, -4 },
              { 97734, 10, -4 },
              { 111763, 10, -4 },
              { 63092, 10, -4 },
              { 118345, 10, -4 },
              { 132375, 10, -4 },
              { 146404, 10, -4 },
              { 146404, 10, -4 }
            },
            y {
              { 21012, 10, -4 },
              { -492, 10, -3 },
              { -21012, 10, -4 },
              { -8988, 10, -4 },
              { -8988, 10, -4 },
              { 6012, 10, -4 },
              { 11012, 10, -4 },
              { -8988, 10, -4 },
              { -12352, 10, -4 },
              { -3988, 10, -4 },
              { -18933, 10, -4 },
              { 4861, 10, -4 },
              { -11307, 10, -4 },
              { -3988, 10, -4 },
              { 6012, 10, -4 },
              { -3988, 10, -4 },
              { 6012, 10, -4 },
              { 6012, 10, -4 },
              { -8988, 10, -4 },
              { 11012, 10, -4 },
              { -3988, 10, -4 },
              { 11012, 10, -4 },
              { 11012, 10, -4 },
              { 6012, 10, -4 },
              { -3988, 10, -4 },
              { -8988, 10, -4 },
              { 6012, 10, -4 },
              { -3988, 10, -4 },
              { -23082, 10, -4 },
              { 615, 10, -3 },
              { 10926, 10, -4 },
              { 3572, 10, -4 },
              { -5141, 10, -4 },
              { -10659, 10, -4 },
              { -17473, 10, -4 },
              { 9112, 10, -4 },
              { -15188, 10, -4 },
              { 9112, 10, -4 },
              { -15188, 10, -4 },
              { 17212, 10, -4 },
              { -7088, 10, -4 },
              { 17212, 10, -4 },
              { -7088, 10, -4 },
              { -15188, 10, -4 },
              { 9112, 10, -4 },
              { -7088, 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
              },
              aid1 {
                2,
                2,
                3,
                3,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                10,
                14,
                14,
                15,
                17,
                17,
                18,
                19,
                24,
                25,
                26,
                27
              },
              aid2 {
                8,
                9,
                9,
                11,
                10,
                16,
                16,
                22,
                24,
                27,
                11,
                15,
                18,
                19,
                22,
                20,
                21,
                20,
                21,
                25,
                26,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 523, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 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 "2021.05.07"
        },
        value binary '00000371E07BA0000000000000000000000000000001600000003C58
8000000000000001FC00001E00100000000C0CC19F043FD097CC1000A803B677640082802D3712
A009D821B874D88868F2C0DDF1942508689002C8C9A71889C09E08000000000000001000000000
000000000000000000'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 "[4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phe
nyl]-(2-pyridyl)methanone"
      },
      {
        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 "[4-[[4-(2,3-dimethyl-4-imidazolyl)-2-pyrimidinyl]amino]phe
nyl]-(2-pyridinyl)methanone"
      },
      {
        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 "[4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phe
nyl]-pyridin-2-ylmethanone"
      },
      {
        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 "[4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phe
nyl]-pyridin-2-ylmethanone"
      },
      {
        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 "[4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phe
nyl]-pyridin-2-yl-methanone"
      },
      {
        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 "[4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]phe
nyl]-(2-pyridyl)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H18N6O/c1-14-24-13-19(27(14)2)17-10-12-23-21(2
6-17)25-16-8-6-15(7-9-16)20(28)18-5-3-4-11-22-18/h3-13H,1-2H3,(H,23,25,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GQFRPCCALAGDPN-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 "370.15420922"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H18N6O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "370.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)C4=CC=CC=N4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)C4=CC=CC=N4"
      },
      {
        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 { 856, 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 "370.15420922"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}