PC-Compounds ::= {
  {
    id {
      id cid 838877
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        3,
        12,
        12,
        15,
        15,
        18,
        23,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        10,
        24,
        11,
        25,
        26,
        27,
        16,
        28,
        17,
        29,
        18,
        19,
        30,
        19,
        31,
        20,
        32,
        21,
        33,
        22,
        34,
        23,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 54791, 10, -4 },
              { 38611, 10, -4 },
              { 51701, 10, -4 },
              { 25878, 10, -4 },
              { 46701, 10, -4 },
              { 46701, 10, -4 },
              { 46701, 10, -4 },
              { 55361, 10, -4 },
              { 38041, 10, -4 },
              { 55361, 10, -4 },
              { 38041, 10, -4 },
              { 46701, 10, -4 },
              { 55361, 10, -4 },
              { 38041, 10, -4 },
              { 41701, 10, -4 },
              { 55361, 10, -4 },
              { 38041, 10, -4 },
              { 35823, 10, -4 },
              { 46701, 10, -4 },
              { 3989, 10, -3 },
              { 34013, 10, -4 },
              { 24067, 10, -4 },
              { 2, 10, 0 },
              { 6073, 10, -3 },
              { 32671, 10, -4 },
              { 6073, 10, -3 },
              { 32671, 10, -4 },
              { 6073, 10, -3 },
              { 32671, 10, -4 },
              { 6073, 10, -3 },
              { 32671, 10, -4 },
              { 46701, 10, -4 },
              { 46056, 10, -4 },
              { 36534, 10, -4 },
              { 20423, 10, -4 },
              { 13834, 10, -4 }
            },
            y {
              { 15526, 10, -4 },
              { 15526, 10, -4 },
              { 25036, 10, -4 },
              { 32081, 10, -4 },
              { -20352, 10, -4 },
              { -352, 10, -4 },
              { -30352, 10, -4 },
              { -15352, 10, -4 },
              { -15352, 10, -4 },
              { -5352, 10, -4 },
              { -5352, 10, -4 },
              { 9648, 10, -4 },
              { -35352, 10, -4 },
              { -35352, 10, -4 },
              { 25036, 10, -4 },
              { -45352, 10, -4 },
              { -45352, 10, -4 },
              { 33126, 10, -4 },
              { -50352, 10, -4 },
              { 42262, 10, -4 },
              { 50352, 10, -4 },
              { 49307, 10, -4 },
              { 40171, 10, -4 },
              { -18452, 10, -4 },
              { -18452, 10, -4 },
              { -2252, 10, -4 },
              { -2252, 10, -4 },
              { -32252, 10, -4 },
              { -32252, 10, -4 },
              { -48452, 10, -4 },
              { -48452, 10, -4 },
              { -56552, 10, -4 },
              { 4291, 10, -3 },
              { 56016, 10, -4 },
              { 54323, 10, -4 },
              { 39523, 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,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                9,
                13,
                14,
                16,
                17,
                18,
                20,
                21,
                22
              },
              aid2 {
                3,
                12,
                12,
                15,
                15,
                18,
                23,
                8,
                9,
                10,
                11,
                13,
                14,
                10,
                11,
                16,
                17,
                19,
                19,
                20,
                21,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 364, 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 4
      },
      {
        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 '00000371C07B20000000000000000000000000000001600000003C60
8000000000000001F400001E00040000000C08C19F043D9096181000A903377776008280293502
A029D821386CD8886EF2C09D9194310864C503C8C98798C8F08EC0000000000000008000000000
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 "5-(4-phenylphenyl)-3-(2-pyridyl)-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 "5-(4-phenylphenyl)-3-(2-pyridinyl)-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 "5-(4-phenylphenyl)-3-pyridin-2-yl-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 "5-(4-phenylphenyl)-3-pyridin-2-yl-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 "5-(4-phenylphenyl)-3-pyridin-2-yl-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 "5-(4-phenylphenyl)-3-(2-pyridyl)-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/C19H13N3O/c1-2-6-14(7-3-1)15-9-11-16(12-10-15)19-
21-18(22-23-19)17-8-4-5-13-20-17/h1-13H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QWGJENMOSGJVGI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 37, 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 "299.105862047"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H13N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "299.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NO3)C4=CC=CC=N4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NO3)C4=CC=CC=N4"
      },
      {
        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 { 518, 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 "299.105862047"
      }
    },
    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
    }
  }
}