PC-Compounds ::= {
  {
    id {
      id cid 70296765
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        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,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22
      },
      aid2 {
        23,
        6,
        8,
        12,
        7,
        9,
        26,
        6,
        11,
        23,
        42,
        43,
        7,
        13,
        11,
        17,
        10,
        24,
        25,
        14,
        15,
        18,
        16,
        27,
        16,
        28,
        19,
        21,
        20,
        23,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        22,
        36,
        22,
        37,
        38,
        39,
        40,
        41
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 78133, 10, -4 },
              { 25369, 10, -4 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 78133, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 83969, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 8124, 10, -3 },
              { 93969, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 4923, 10, -3 },
              { 45244, 10, -4 },
              { 6538, 10, -3 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 87133, 10, -4 },
              { 83166, 10, -4 },
              { 75346, 10, -4 },
              { 93969, 10, -4 },
              { 100169, 10, -4 },
              { 93969, 10, -4 },
              { 6538, 10, -3 },
              { 3732, 10, -3 },
              { 71771, 10, -4 },
              { 7404, 10, -3 },
              { 65571, 10, -4 },
              { 5135, 10, -3 },
              { 2, 10, 0 },
              { 25369, 10, -4 }
            },
            y {
              { -6276, 10, -4 },
              { 23724, 10, -4 },
              { -1276, 10, -4 },
              { 10676, 10, -4 },
              { -21276, 10, -4 },
              { 13724, 10, -4 },
              { 8724, 10, -4 },
              { 26771, 10, -4 },
              { -6276, 10, -4 },
              { -16276, 10, -4 },
              { 18724, 10, -4 },
              { 28724, 10, -4 },
              { 13724, 10, -4 },
              { -21276, 10, -4 },
              { -21276, 10, -4 },
              { 23724, 10, -4 },
              { 36276, 10, -4 },
              { 18724, 10, -4 },
              { -31276, 10, -4 },
              { -31276, 10, -4 },
              { -16276, 10, -4 },
              { -36276, 10, -4 },
              { -16276, 10, -4 },
              { -45, 10, -3 },
              { -7353, 10, -4 },
              { -4376, 10, -4 },
              { 34924, 10, -4 },
              { 10624, 10, -4 },
              { 26824, 10, -4 },
              { 3435, 10, -3 },
              { 4217, 10, -3 },
              { 38202, 10, -4 },
              { 12524, 10, -4 },
              { 18724, 10, -4 },
              { 24924, 10, -4 },
              { -34376, 10, -4 },
              { -34376, 10, -4 },
              { -21646, 10, -4 },
              { -13176, 10, -4 },
              { -10907, 10, -4 },
              { -42476, 10, -4 },
              { -18176, 10, -4 },
              { -27476, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                2,
                4,
                4,
                6,
                7,
                8,
                10,
                10,
                12,
                13,
                14,
                15,
                19,
                20
              },
              aid2 {
                6,
                8,
                12,
                6,
                11,
                7,
                13,
                11,
                14,
                15,
                16,
                16,
                19,
                20,
                22,
                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 { 429, 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 2
      },
      {
        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 '00000371E07BA0000000000000000000000000000001600000003C40
0000000000005801F000001E00100000000C08C19F043FF09FCC1800A8033777740082802D3512
A009D8A13874D88868F2C09D91942108689002C8C9A71C88C08E80000200001000000000040000
200000000000000000'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 "2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-
3-methyl-benzamide"
      },
      {
        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-[[(2,3-dimethyl-8-imidazo[1,2-a]pyridinyl)amino]methyl]-
3-methylbenzamide"
      },
      {
        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 "2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-
3-methylbenzamide"
      },
      {
        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 "2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-
3-methylbenzamide"
      },
      {
        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-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-
3-methyl-benzamide"
      },
      {
        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 "2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-
3-methyl-benzamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H20N4O/c1-11-6-4-7-14(17(19)23)15(11)10-20-16-
8-5-9-22-13(3)12(2)21-18(16)22/h4-9,20H,10H2,1-3H3,(H2,19,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WIRKQHPWPMRPNS-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 { 33, 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 "308.16371127"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H20N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "308.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=CC=C1)C(=O)N)CNC2=CC=CN3C2=NC(=C3C)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=C(C(=CC=C1)C(=O)N)CNC2=CC=CN3C2=NC(=C3C)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 { 724, 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 "308.16371127"
      }
    },
    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
    }
  }
}