PC-Compounds ::= {
  {
    id {
      id cid 946201
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        23,
        23
      },
      aid2 {
        14,
        8,
        9,
        16,
        23,
        7,
        8,
        24,
        9,
        11,
        22,
        12,
        13,
        11,
        10,
        14,
        15,
        22,
        17,
        25,
        18,
        26,
        19,
        20,
        27,
        17,
        18,
        28,
        29,
        21,
        30,
        21,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 64903, 10, -4 },
              { 46456, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 48147, 10, -4 },
              { 23503, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 53147, 10, -4 },
              { 63092, 10, -4 },
              { 38366, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 6897, 10, -3 },
              { 6716, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 78916, 10, -4 },
              { 77105, 10, -4 },
              { 82983, 10, -4 },
              { 30934, 10, -4 },
              { 2, 10, 0 },
              { 23291, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 63516, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 8256, 10, -3 },
              { 79627, 10, -4 },
              { 89149, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 3288, 10, -3 },
              { 9269, 10, -4 },
              { -31664, 10, -4 },
              { 8336, 10, -4 },
              { 2536, 10, -3 },
              { 36664, 10, -4 },
              { -1664, 10, -4 },
              { 13336, 10, -4 },
              { 167, 10, -2 },
              { 15655, 10, -4 },
              { 23281, 10, -4 },
              { -6664, 10, -4 },
              { -6664, 10, -4 },
              { 23745, 10, -4 },
              { 6519, 10, -4 },
              { -21664, 10, -4 },
              { -16664, 10, -4 },
              { -16664, 10, -4 },
              { 227, 10, -2 },
              { 5474, 10, -4 },
              { 13564, 10, -4 },
              { 29973, 10, -4 },
              { -36664, 10, -4 },
              { 11436, 10, -4 },
              { -3564, 10, -4 },
              { -3564, 10, -4 },
              { 1504, 10, -4 },
              { -19764, 10, -4 },
              { -19764, 10, -4 },
              { 27716, 10, -4 },
              { -19, 10, -3 },
              { 12916, 10, -4 },
              { -31295, 10, -4 },
              { -39764, 10, -4 },
              { -42033, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                7,
                7,
                8,
                10,
                10,
                12,
                13,
                14,
                15,
                16,
                16,
                19,
                20
              },
              aid2 {
                8,
                9,
                9,
                11,
                12,
                13,
                11,
                14,
                15,
                17,
                18,
                19,
                20,
                17,
                18,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 433, 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 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 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 '00000371C07B30000400000000000000000000000001600000003060
0000000000000001D000001E02100000000C0E819E2232C692C81440B80725725404A288202F77
20088821A77ED90EE6F2C5B7BB9F3928E4D411D8ED87B8C8208E00400000000100000080000000
020000000000000000'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 "2-(2-chlorophenyl)-5-(4-methoxyanilino)oxazole-4-carbonitr
ile"
      },
      {
        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 "2-(2-chlorophenyl)-5-(4-methoxyanilino)-4-oxazolecarbonitr
ile"
      },
      {
        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 "2-(2-chlorophenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carb
onitrile"
      },
      {
        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 "2-(2-chlorophenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carb
onitrile"
      },
      {
        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 "2-(2-chlorophenyl)-5-[(4-methoxyphenyl)amino]-1,3-oxazole-
4-carbonitrile"
      },
      {
        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 "2-(2-chlorophenyl)-5-(p-anisidino)oxazole-4-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H12ClN3O2/c1-22-12-8-6-11(7-9-12)20-17-15(10-1
9)21-16(23-17)13-4-2-3-5-14(13)18/h2-9,20H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RXBBQCAWCVEWFQ-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 { 51, 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 "325.0618043"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H12ClN3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "325.7"
      },
      {
        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=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3Cl)C#N"
      },
      {
        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=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3Cl)C#N"
      },
      {
        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 { 711, 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 "325.0618043"
      }
    },
    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
    }
  }
}