PC-Compounds ::= {
  {
    id {
      id cid 24747026
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        5,
        6,
        7,
        7,
        8,
        5,
        11,
        12,
        33,
        34,
        8,
        9,
        20,
        21,
        13,
        10,
        14,
        15,
        12,
        22,
        12,
        16,
        23,
        24,
        25,
        17,
        26,
        18,
        27,
        28,
        29,
        30,
        19,
        31,
        19,
        32,
        35
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 60812, 10, -4 },
              { 60812, 10, -4 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 5135, 10, -3 },
              { 63919, 10, -4 },
              { 66648, 10, -4 },
              { 5135, 10, -3 },
              { 73704, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 76648, 10, -4 },
              { 76811, 10, -4 },
              { 80382, 10, -4 },
              { 25369, 10, -4 },
              { 86596, 10, -4 },
              { 90168, 10, -4 },
              { 93274, 10, -4 },
              { 57781, 10, -4 },
              { 63713, 10, -4 },
              { 4269, 10, -3 },
              { 76648, 10, -4 },
              { 82848, 10, -4 },
              { 76648, 10, -4 },
              { 7267, 10, -3 },
              { 78456, 10, -4 },
              { 22269, 10, -4 },
              { 2, 10, 0 },
              { 28469, 10, -4 },
              { 88522, 10, -4 },
              { 94308, 10, -4 },
              { 25369, 10, -4 },
              { 2, 10, 0 },
              { 99341, 10, -4 }
            },
            y {
              { -556, 10, -4 },
              { 15538, 10, -4 },
              { -2509, 10, -4 },
              { 17491, 10, -4 },
              { 2491, 10, -4 },
              { -10062, 10, -4 },
              { 7491, 10, -4 },
              { 12491, 10, -4 },
              { -12124, 10, -4 },
              { 17491, 10, -4 },
              { 2491, 10, -4 },
              { 12491, 10, -4 },
              { 7491, 10, -4 },
              { -21629, 10, -4 },
              { -4681, 10, -4 },
              { -2509, 10, -4 },
              { -23691, 10, -4 },
              { -6743, 10, -4 },
              { -16248, 10, -4 },
              { -10935, 10, -4 },
              { -16258, 10, -4 },
              { 23691, 10, -4 },
              { 1291, 10, -4 },
              { 7491, 10, -4 },
              { 13691, 10, -4 },
              { -26244, 10, -4 },
              { 1213, 10, -4 },
              { 286, 10, -3 },
              { -5609, 10, -4 },
              { -7878, 10, -4 },
              { -29584, 10, -4 },
              { -2128, 10, -4 },
              { 23691, 10, -4 },
              { 14391, 10, -4 },
              { -17527, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                3,
                3,
                5,
                8,
                9,
                9,
                10,
                11,
                14,
                15,
                17,
                18
              },
              aid2 {
                5,
                7,
                7,
                8,
                5,
                11,
                8,
                10,
                14,
                15,
                12,
                12,
                17,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 303, 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 3
      },
      {
        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 2
      },
      {
        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 '00000371E07380000000000000000000000000000001600000003C40
0000000000005801FC00001C00100000000C08C11F0433F0BF4C1000A0032662640082802D2112
A009D8203874988868E2C0D9D1942408689002C8C8271080000E00000000000000000000000000
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 "3-benzyl-2,5-dimethyl-imidazo[4,5-b]pyridin-6-amine"
      },
      {
        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 "2,5-dimethyl-3-(phenylmethyl)-6-imidazo[4,5-b]pyridinamine"
      },
      {
        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 "3-benzyl-2,5-dimethylimidazo[4,5-b]pyridin-6-amine"
      },
      {
        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 "3-benzyl-2,5-dimethylimidazo[4,5-b]pyridin-6-amine"
      },
      {
        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 "2,5-dimethyl-3-(phenylmethyl)imidazo[4,5-b]pyridin-6-amine"
      },
      {
        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 "(3-benzyl-2,5-dimethyl-imidazo[4,5-b]pyridin-6-yl)amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H16N4/c1-10-13(16)8-14-15(17-10)19(11(2)18-14)
9-12-6-4-3-5-7-12/h3-8H,9,16H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PPZZGWPNQTVYCV-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 { 24, 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 "252.137496527"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H16N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "252.31"
      },
      {
        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(C=C1N)N=C(N2CC3=CC=CC=C3)C"
      },
      {
        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(C=C1N)N=C(N2CC3=CC=CC=C3)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 567, 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 "252.137496527"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}