PC-Compounds ::= {
  {
    id {
      id cid 58404643
    },
    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,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25
      },
      aid2 {
        8,
        24,
        26,
        6,
        7,
        8,
        7,
        13,
        26,
        42,
        43,
        10,
        13,
        11,
        12,
        11,
        12,
        14,
        15,
        16,
        27,
        28,
        29,
        20,
        21,
        17,
        30,
        18,
        31,
        19,
        32,
        19,
        33,
        26,
        22,
        34,
        23,
        35,
        25,
        36,
        25,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 54641, 10, -4 },
              { 78512, 10, -4 },
              { 63301, 10, -4 },
              { 72764, 10, -4 },
              { 94975, 10, -4 },
              { 72764, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 7587, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 786, 10, -2 },
              { 3732, 10, -3 },
              { 69192, 10, -4 },
              { 85655, 10, -4 },
              { 72298, 10, -4 },
              { 88762, 10, -4 },
              { 82083, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 8519, 10, -3 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 848, 10, -2 },
              { 63125, 10, -4 },
              { 89796, 10, -4 },
              { 68158, 10, -4 },
              { 94828, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 49081, 10, -4 },
              { 40611, 10, -4 },
              { 42881, 10, -4 },
              { 14631, 10, -4 },
              { 96901, 10, -4 },
              { 99116, 10, -4 }
            },
            y {
              { 5488, 10, -4 },
              { 38999, 10, -4 },
              { -9512, 10, -4 },
              { -22559, 10, -4 },
              { 33618, 10, -4 },
              { -6464, 10, -4 },
              { -19512, 10, -4 },
              { -4512, 10, -4 },
              { -19512, 10, -4 },
              { 3041, 10, -4 },
              { -24512, 10, -4 },
              { -9512, 10, -4 },
              { -14512, 10, -4 },
              { -24512, 10, -4 },
              { 10484, 10, -4 },
              { 5103, 10, -4 },
              { 19989, 10, -4 },
              { 14608, 10, -4 },
              { 22051, 10, -4 },
              { -34512, 10, -4 },
              { -19512, 10, -4 },
              { -39512, 10, -4 },
              { -24512, 10, -4 },
              { 10488, 10, -4 },
              { -34512, 10, -4 },
              { 31556, 10, -4 },
              { -30712, 10, -4 },
              { -6412, 10, -4 },
              { -14512, 10, -4 },
              { 9205, 10, -4 },
              { 488, 10, -4 },
              { 24604, 10, -4 },
              { 15887, 10, -4 },
              { -37612, 10, -4 },
              { -13312, 10, -4 },
              { -45712, 10, -4 },
              { -21412, 10, -4 },
              { 15858, 10, -4 },
              { 13588, 10, -4 },
              { 5119, 10, -4 },
              { -37612, 10, -4 },
              { 39512, 10, -4 },
              { 29004, 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
              },
              aid1 {
                3,
                3,
                3,
                4,
                4,
                6,
                7,
                8,
                9,
                9,
                10,
                10,
                14,
                14,
                15,
                16,
                17,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                6,
                7,
                8,
                7,
                13,
                13,
                11,
                12,
                11,
                12,
                15,
                16,
                20,
                21,
                17,
                18,
                19,
                19,
                22,
                23,
                25,
                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 { 486, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07B30000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000C08C19F063FB49F4C1C00A8033777740082882D3532
A009D8213E7CD88C6EF2C4BD9B9431286CC013C8E9A798D8E28EC0000000000000008000000000
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 "4-(5-methoxy-7-phenyl-imidazo[1,2-a]pyridin-3-yl)benzamide"
      },
      {
        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-(5-methoxy-7-phenyl-3-imidazo[1,2-a]pyridinyl)benzamide"
      },
      {
        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-(5-methoxy-7-phenylimidazo[1,2-a]pyridin-3-yl)benzamide"
      },
      {
        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-(5-methoxy-7-phenylimidazo[1,2-a]pyridin-3-yl)benzamide"
      },
      {
        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-(5-methoxy-7-phenyl-imidazo[1,2-a]pyridin-3-yl)benzamide"
      },
      {
        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 "4-(5-methoxy-7-phenyl-imidazo[1,2-a]pyridin-3-yl)benzamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H17N3O2/c1-26-20-12-17(14-5-3-2-4-6-14)11-19-2
3-13-18(24(19)20)15-7-9-16(10-8-15)21(22)25/h2-13H,1H3,(H2,22,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OINDTGSBIUFSMQ-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 { 42, 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 "343.132076794"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H17N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "343.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC(=CC2=NC=C(N12)C3=CC=C(C=C3)C(=O)N)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC(=CC2=NC=C(N12)C3=CC=C(C=C3)C(=O)N)C4=CC=CC=C4"
      },
      {
        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 { 696, 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 "343.132076794"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}