PC-Compounds ::= {
  {
    id {
      id cid 912674
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36
      },
      element {
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        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        8,
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        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        3,
        7,
        7,
        9,
        9,
        5,
        6,
        21,
        22,
        7,
        23,
        24,
        10,
        11,
        9,
        12,
        14,
        15,
        25,
        16,
        26,
        13,
        27,
        17,
        20,
        18,
        28,
        19,
        29,
        19,
        30,
        18,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
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        single,
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        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
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          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { 53511, 10, -4 },
              { 40421, 10, -4 },
              { 56602, 10, -4 },
              { 41701, 10, -4 },
              { 37634, 10, -4 },
              { 35823, 10, -4 },
              { 43511, 10, -4 },
              { 48511, 10, -4 },
              { 48511, 10, -4 },
              { 25878, 10, -4 },
              { 3989, 10, -3 },
              { 39851, 10, -4 },
              { 39851, 10, -4 },
              { 57172, 10, -4 },
              { 2, 10, 0 },
              { 34013, 10, -4 },
              { 48511, 10, -4 },
              { 57172, 10, -4 },
              { 24067, 10, -4 },
              { 31191, 10, -4 },
              { 46841, 10, -4 },
              { 46008, 10, -4 },
              { 32494, 10, -4 },
              { 33327, 10, -4 },
              { 23356, 10, -4 },
              { 46056, 10, -4 },
              { 34482, 10, -4 },
              { 62541, 10, -4 },
              { 13834, 10, -4 },
              { 36534, 10, -4 },
              { 48511, 10, -4 },
              { 62541, 10, -4 },
              { 20423, 10, -4 },
              { 28091, 10, -4 },
              { 25822, 10, -4 },
              { 34291, 10, -4 }
            },
            y {
              { 1424, 10, -4 },
              { -8087, 10, -4 },
              { -8087, 10, -4 },
              { 18649, 10, -4 },
              { 9514, 10, -4 },
              { 26739, 10, -4 },
              { 1424, 10, -4 },
              { -23965, 10, -4 },
              { -13965, 10, -4 },
              { 25694, 10, -4 },
              { 35875, 10, -4 },
              { -28965, 10, -4 },
              { -38965, 10, -4 },
              { -28965, 10, -4 },
              { 33784, 10, -4 },
              { 43965, 10, -4 },
              { -43965, 10, -4 },
              { -38965, 10, -4 },
              { 4292, 10, -3 },
              { -43965, 10, -4 },
              { 15182, 10, -4 },
              { 23109, 10, -4 },
              { 12981, 10, -4 },
              { 5054, 10, -4 },
              { 2003, 10, -3 },
              { 36523, 10, -4 },
              { -25865, 10, -4 },
              { -25865, 10, -4 },
              { 33136, 10, -4 },
              { 49629, 10, -4 },
              { -50165, 10, -4 },
              { -42065, 10, -4 },
              { 47936, 10, -4 },
              { -38596, 10, -4 },
              { -47065, 10, -4 },
              { -49334, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
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                1,
                2,
                2,
                3,
                6,
                6,
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                8,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17
              },
              aid2 {
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                7,
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                9,
                10,
                11,
                12,
                14,
                15,
                16,
                13,
                17,
                18,
                19,
                19,
                18
              }
            }
          }
        }
      }
    },
    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 { 291, 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 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 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 '00000371E07B20000000000000000000000000000001600000003060
0000000000000001D000001E00040000000C00819B00331086181000A902237236008280092000
A02988213004988828B280991184200864850288880798C8E08E00000200000000000000040000
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 "3-(m-tolyl)-5-(2-phenylethyl)-1,2,4-oxadiazole"
      },
      {
        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-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole"
      },
      {
        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-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole"
      },
      {
        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-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole"
      },
      {
        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-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole"
      },
      {
        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-(m-tolyl)-5-phenethyl-1,2,4-oxadiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H16N2O/c1-13-6-5-9-15(12-13)17-18-16(20-19-17)
11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZRRGWMZHAFEENQ-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 { 44, 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 "264.126263138"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H16N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "264.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=CC=C1)C2=NOC(=N2)CCC3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=CC=C1)C2=NOC(=N2)CCC3=CC=CC=C3"
      },
      {
        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 { 389, 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 "264.126263138"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}