PC-Compounds ::= {
  {
    id {
      id cid 3033821
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        17,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        6,
        11,
        18,
        13,
        15,
        18,
        11,
        14,
        12,
        17,
        19,
        14,
        16,
        19,
        9,
        10,
        11,
        26,
        10,
        27,
        28,
        29,
        30,
        16,
        18,
        20,
        21,
        31,
        16,
        17,
        22,
        23,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 47552, 10, -4 },
              { 6881, 10, -3 },
              { 7747, 10, -3 },
              { 38065, 10, -4 },
              { 60149, 10, -4 },
              { 53444, 10, -4 },
              { 44851, 10, -4 },
              { 29947, 10, -4 },
              { 2, 10, 0 },
              { 25864, 10, -4 },
              { 38047, 10, -4 },
              { 60149, 10, -4 },
              { 8613, 10, -3 },
              { 4758, 10, -3 },
              { 7747, 10, -3 },
              { 50687, 10, -4 },
              { 6881, 10, -3 },
              { 6881, 10, -3 },
              { 50687, 10, -4 },
              { 9479, 10, -3 },
              { 8613, 10, -3 },
              { 8657, 10, -3 },
              { 68649, 10, -4 },
              { 8665, 10, -3 },
              { 77629, 10, -4 },
              { 34759, 10, -4 },
              { 18301, 10, -4 },
              { 14423, 10, -4 },
              { 21549, 10, -4 },
              { 30998, 10, -4 },
              { 915, 10, -2 },
              { 48761, 10, -4 },
              { 9789, 10, -3 },
              { 10016, 10, -3 },
              { 9169, 10, -3 },
              { 7993, 10, -3 },
              { 8613, 10, -3 },
              { 9233, 10, -3 },
              { 91903, 10, -4 },
              { 63244, 10, -4 },
              { 92032, 10, -4 },
              { 77606, 10, -4 }
            },
            y {
              { -2377, 10, -3 },
              { -10037, 10, -4 },
              { 4963, 10, -4 },
              { -10663, 10, -4 },
              { 14963, 10, -4 },
              { -1569, 10, -3 },
              { 9963, 10, -4 },
              { -26527, 10, -4 },
              { -27555, 10, -4 },
              { -35656, 10, -4 },
              { -20663, 10, -4 },
              { 4963, 10, -4 },
              { -37, 10, -4 },
              { -759, 10, -3 },
              { 14963, 10, -4 },
              { 1916, 10, -4 },
              { 19963, 10, -4 },
              { -37, 10, -4 },
              { 1801, 10, -3 },
              { 4963, 10, -4 },
              { -10037, 10, -4 },
              { 20031, 10, -4 },
              { 30378, 10, -4 },
              { 30447, 10, -4 },
              { 35656, 10, -4 },
              { -30437, 10, -4 },
              { -21592, 10, -4 },
              { -30264, 10, -4 },
              { -40108, 10, -4 },
              { -39131, 10, -4 },
              { -3137, 10, -4 },
              { 23904, 10, -4 },
              { -406, 10, -4 },
              { 8063, 10, -4 },
              { 10332, 10, -4 },
              { -10037, 10, -4 },
              { -16237, 10, -4 },
              { -10037, 10, -4 },
              { 1687, 10, -3 },
              { 33416, 10, -4 },
              { 33527, 10, -4 },
              { 41856, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                4,
                4,
                5,
                5,
                5,
                6,
                7,
                7,
                12,
                12,
                15,
                15,
                17,
                22,
                23,
                24
              },
              aid2 {
                6,
                11,
                15,
                18,
                11,
                14,
                12,
                17,
                19,
                14,
                16,
                19,
                16,
                18,
                17,
                22,
                23,
                24,
                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 { 54, 10, 1 }
      },
      {
        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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        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 3
      },
      {
        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 '00000371E07BB000000000000000000000001800000162C000003C40
00000000000058B1F000001E00040000000D28C1970437D0971C1000A9012773760082802D3712
A029D821B874D888687AC0D9B19421886C8702C8C9671400000000000000000000200000000000
000040000000000000'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 "3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropyl-imidazo
[1,5-a]quinoxalin-4-one"
      },
      {
        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 "3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-yl-4-imi
dazo[1,5-a]quinoxalinone"
      },
      {
        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 "3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylimidaz
o[1,5-a]quinoxalin-4-one"
      },
      {
        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 "3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-ylimidaz
o[1,5-a]quinoxalin-4-one"
      },
      {
        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 "3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-propan-2-yl-imida
zo[1,5-a]quinoxalin-4-one"
      },
      {
        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 "3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-isopropyl-imidazo
[1,5-a]quinoxalin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14
(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZGEGOFCLSWVVKG-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 { 24, 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 "335.13822480"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H17N5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "335.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)N1C2=CC=CC=C2N3C=NC(=C3C1=O)C4=NOC(=N4)C5CC5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)N1C2=CC=CC=C2N3C=NC(=C3C1=O)C4=NOC(=N4)C5CC5"
      },
      {
        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 { 77, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "335.13822480"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}