PC-Compounds ::= {
  {
    id {
      id cid 70817467
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22
      },
      aid2 {
        15,
        23,
        8,
        9,
        12,
        9,
        18,
        16,
        18,
        20,
        22,
        23,
        37,
        38,
        13,
        14,
        24,
        10,
        11,
        16,
        12,
        15,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        17,
        32,
        19,
        20,
        33,
        21,
        34,
        35,
        22,
        36,
        23
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 43211, 10, -4 },
              { 95708, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 76138, 10, -4 },
              { 92136, 10, -4 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 59674, 10, -4 },
              { 43211, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 59674, 10, -4 },
              { 2, 10, 0 },
              { 62781, 10, -4 },
              { 66353, 10, -4 },
              { 72566, 10, -4 },
              { 79244, 10, -4 },
              { 8903, 10, -3 },
              { 51815, 10, -4 },
              { 58819, 10, -4 },
              { 58396, 10, -4 },
              { 65741, 10, -4 },
              { 60953, 10, -4 },
              { 38596, 10, -4 },
              { 3907, 10, -3 },
              { 47826, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 5864, 10, -3 },
              { 64427, 10, -4 },
              { 74492, 10, -4 },
              { 98203, 10, -4 },
              { 87996, 10, -4 }
            },
            y {
              { 17533, 10, -4 },
              { 10896, 10, -4 },
              { -1551, 10, -3 },
              { -17463, 10, -4 },
              { -2463, 10, -4 },
              { 6771, 10, -4 },
              { 27844, 10, -4 },
              { -25015, 10, -4 },
              { -12463, 10, -4 },
              { -2463, 10, -4 },
              { 585, 10, -4 },
              { -7463, 10, -4 },
              { -27078, 10, -4 },
              { -32458, 10, -4 },
              { 1009, 10, -3 },
              { 2537, 10, -4 },
              { 12152, 10, -4 },
              { -12463, 10, -4 },
              { 21657, 10, -4 },
              { 4709, 10, -4 },
              { 23719, 10, -4 },
              { 16276, 10, -4 },
              { 18338, 10, -4 },
              { -30909, 10, -4 },
              { -7463, 10, -4 },
              { -33144, 10, -4 },
              { -28356, 10, -4 },
              { -21011, 10, -4 },
              { -28318, 10, -4 },
              { -37073, 10, -4 },
              { -36599, 10, -4 },
              { 8737, 10, -4 },
              { -15563, 10, -4 },
              { 26272, 10, -4 },
              { -1184, 10, -4 },
              { 29612, 10, -4 },
              { 29122, 10, -4 },
              { 32458, 10, -4 }
            },
            style {
              annotation {
                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,
                9,
                10,
                10,
                11,
                17,
                17,
                19,
                21
              },
              aid2 {
                9,
                12,
                9,
                18,
                16,
                18,
                20,
                22,
                10,
                11,
                16,
                12,
                19,
                20,
                21,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 469, 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 4
      },
      {
        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 '00000371C07BB0000000000000000000000000000001600000002C58
0000000000005801FE00001E00100000000C2CC19F043FB0DF4C1000A803B77774008280293702
A009D821B864D88868FAC0DDF1942588688002C8C9E71C89C09E80000000000000000000000000
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 "5-(7-isopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyridine
-2-carboxamide"
      },
      {
        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 "5-[oxo-(7-propan-2-yl-5-pyrrolo[2,3-d]pyrimidinyl)methyl]-
2-pyridinecarboxamide"
      },
      {
        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 "5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyridi
ne-2-carboxamide"
      },
      {
        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 "5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyridi
ne-2-carboxamide"
      },
      {
        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 "5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyrid
ine-2-carboxamide"
      },
      {
        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 "5-(7-isopropylpyrrolo[2,3-d]pyrimidine-5-carbonyl)picolina
mide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H15N5O2/c1-9(2)21-7-12(11-6-18-8-20-16(11)21)1
4(22)10-3-4-13(15(17)23)19-5-10/h3-9H,1-2H3,(H2,17,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "POAAYOYBWWEKBX-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 { 8, 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 "309.12257474"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H15N5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "309.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)N1C=C(C2=CN=CN=C21)C(=O)C3=CN=C(C=C3)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)N1C=C(C2=CN=CN=C21)C(=O)C3=CN=C(C=C3)C(=O)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 104, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "309.12257474"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}