PC-Compounds ::= {
  {
    id {
      id cid 52062070
    },
    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
      },
      element {
        cl,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22
      },
      aid2 {
        20,
        14,
        16,
        13,
        8,
        9,
        12,
        10,
        11,
        13,
        7,
        14,
        16,
        10,
        23,
        24,
        11,
        25,
        26,
        27,
        28,
        29,
        30,
        14,
        31,
        32,
        15,
        33,
        34,
        35,
        17,
        18,
        19,
        20,
        36,
        21,
        37,
        22,
        22,
        38,
        39
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 57807, 10, -4 },
              { 58852, 10, -4 },
              { 67512, 10, -4 },
              { 67512, 10, -4 },
              { 49716, 10, -4 },
              { 43025, 10, -4 },
              { 58852, 10, -4 },
              { 76172, 10, -4 },
              { 58852, 10, -4 },
              { 76172, 10, -4 },
              { 67512, 10, -4 },
              { 67512, 10, -4 },
              { 58852, 10, -4 },
              { 76172, 10, -4 },
              { 48025, 10, -4 },
              { 43958, 10, -4 },
              { 34013, 10, -4 },
              { 49836, 10, -4 },
              { 29945, 10, -4 },
              { 45768, 10, -4 },
              { 35823, 10, -4 },
              { 52746, 10, -4 },
              { 56731, 10, -4 },
              { 78293, 10, -4 },
              { 82278, 10, -4 },
              { 56731, 10, -4 },
              { 52746, 10, -4 },
              { 82278, 10, -4 },
              { 78293, 10, -4 },
              { 69633, 10, -4 },
              { 73618, 10, -4 },
              { 79272, 10, -4 },
              { 81542, 10, -4 },
              { 73072, 10, -4 },
              { 30368, 10, -4 },
              { 56002, 10, -4 },
              { 49413, 10, -4 },
              { 33301, 10, -4 }
            },
            y {
              { -3767, 10, -3 },
              { -1523, 10, -3 },
              { 44715, 10, -4 },
              { 9715, 10, -4 },
              { 29715, 10, -4 },
              { -1217, 10, -4 },
              { -8649, 10, -4 },
              { 14715, 10, -4 },
              { 14715, 10, -4 },
              { 24715, 10, -4 },
              { 24715, 10, -4 },
              { -285, 10, -4 },
              { 39715, 10, -4 },
              { -5285, 10, -4 },
              { 44715, 10, -4 },
              { -17309, 10, -4 },
              { -26444, 10, -4 },
              { -2749, 10, -3 },
              { -34535, 10, -4 },
              { -36625, 10, -4 },
              { -4367, 10, -3 },
              { -44715, 10, -4 },
              { 15792, 10, -4 },
              { 8889, 10, -4 },
              { 8889, 10, -4 },
              { 15792, 10, -4 },
              { 30541, 10, -4 },
              { 23639, 10, -4 },
              { 23639, 10, -4 },
              { 30541, 10, -4 },
              { -6111, 10, -4 },
              { 792, 10, -4 },
              { 39346, 10, -4 },
              { 47815, 10, -4 },
              { 50085, 10, -4 },
              { -22474, 10, -4 },
              { -33886, 10, -4 },
              { -48686, 10, -4 },
              { -50379, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                7,
                17,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                14,
                16,
                7,
                14,
                16,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 39, 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 "2021.05.07"
        },
        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 0
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E073B0000400000000000000000000000001600000003C40
0000000000000001C000001E02080000000C02C19A24320083000440AA02217210009200002C05
001A8821B80ED80A66B281B7399B310064CE0198A98798C8208E00000020000000000000004000
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 "1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pipe
razin-1-yl]ethanone"
      },
      {
        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 "1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-p
iperazinyl]ethanone"
      },
      {
        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 "1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pipe
razin-1-yl]ethanone"
      },
      {
        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 "1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pipe
razin-1-yl]ethanone"
      },
      {
        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 "1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pipe
razin-1-yl]ethanone"
      },
      {
        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 "1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pipe
razino]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H17ClN4O2/c1-11(21)20-7-5-19(6-8-20)10-14-17-1
8-15(22-14)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QTXSQJYBHBFEOC-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 { 12, 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 "320.1040035"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H17ClN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.77"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC(=CC=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC(=CC=C3)Cl"
      },
      {
        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 { 625, 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 "320.1040035"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}