PC-Compounds ::= {
  {
    id {
      id cid 658778
    },
    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,
        43,
        44,
        45,
        46
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        9,
        11,
        11,
        27,
        24,
        25,
        24,
        27,
        9,
        10,
        12,
        20,
        9,
        14,
        15,
        11,
        20,
        16,
        17,
        18,
        19,
        24,
        21,
        29,
        22,
        30,
        18,
        31,
        19,
        32,
        33,
        34,
        35,
        23,
        36,
        23,
        37,
        38,
        26,
        39,
        40,
        41,
        42,
        43,
        28,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 51701, 10, -4 },
              { 64302, 10, -4 },
              { 64021, 10, -4 },
              { 46701, 10, -4 },
              { 69654, 10, -4 },
              { 38611, 10, -4 },
              { 55361, 10, -4 },
              { 35823, 10, -4 },
              { 41701, 10, -4 },
              { 46701, 10, -4 },
              { 54791, 10, -4 },
              { 55361, 10, -4 },
              { 55361, 10, -4 },
              { 25878, 10, -4 },
              { 3989, 10, -3 },
              { 64021, 10, -4 },
              { 46701, 10, -4 },
              { 64021, 10, -4 },
              { 46701, 10, -4 },
              { 46701, 10, -4 },
              { 2, 10, 0 },
              { 34013, 10, -4 },
              { 24067, 10, -4 },
              { 55361, 10, -4 },
              { 64021, 10, -4 },
              { 72682, 10, -4 },
              { 71733, 10, -4 },
              { 81244, 10, -4 },
              { 23356, 10, -4 },
              { 46056, 10, -4 },
              { 69391, 10, -4 },
              { 41332, 10, -4 },
              { 69391, 10, -4 },
              { 41332, 10, -4 },
              { 41332, 10, -4 },
              { 13834, 10, -4 },
              { 36534, 10, -4 },
              { 20423, 10, -4 },
              { 61901, 10, -4 },
              { 57916, 10, -4 },
              { 75782, 10, -4 },
              { 78051, 10, -4 },
              { 69582, 10, -4 },
              { 8316, 10, -3 },
              { 8714, 10, -3 },
              { 79328, 10, -4 }
            },
            y {
              { -32536, 10, -4 },
              { -19936, 10, -4 },
              { 42852, 10, -4 },
              { 42852, 10, -4 },
              { -36408, 10, -4 },
              { -23026, 10, -4 },
              { -2148, 10, -4 },
              { -40626, 10, -4 },
              { -32536, 10, -4 },
              { -17148, 10, -4 },
              { -23026, 10, -4 },
              { 7852, 10, -4 },
              { 27852, 10, -4 },
              { -39581, 10, -4 },
              { -49762, 10, -4 },
              { 12852, 10, -4 },
              { 12852, 10, -4 },
              { 22852, 10, -4 },
              { 22852, 10, -4 },
              { -7148, 10, -4 },
              { -47671, 10, -4 },
              { -57852, 10, -4 },
              { -56807, 10, -4 },
              { 37852, 10, -4 },
              { 52852, 10, -4 },
              { 57852, 10, -4 },
              { -26627, 10, -4 },
              { -23537, 10, -4 },
              { -33917, 10, -4 },
              { -5041, 10, -3 },
              { 9752, 10, -4 },
              { 9752, 10, -4 },
              { 25952, 10, -4 },
              { 25952, 10, -4 },
              { -4048, 10, -4 },
              { -47023, 10, -4 },
              { -63516, 10, -4 },
              { -61823, 10, -4 },
              { 58678, 10, -4 },
              { 51776, 10, -4 },
              { 52483, 10, -4 },
              { 60952, 10, -4 },
              { 63222, 10, -4 },
              { -29433, 10, -4 },
              { -21621, 10, -4 },
              { -1764, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                8,
                8,
                10,
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                21,
                22
              },
              aid2 {
                9,
                11,
                9,
                10,
                14,
                15,
                11,
                16,
                17,
                18,
                19,
                21,
                22,
                18,
                19,
                23,
                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 { 553, 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 7
      },
      {
        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 8
      },
      {
        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 '00000371E07B38000000000000000000000000000001600000003060
0000000000000001D000001E00000000000C08E19E0632CC92081440A80335F35C048288202F62
20088821B56CD81E26B284B5B9AF3B28E4C4019CE98798D9219E08000000000000001000000000
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 "ethyl
 4-[(5-acetoxy-2-phenyl-oxazol-4-yl)methyleneamino]benzoate"
      },
      {
        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 "4-[(5-acetyloxy-2-phenyl-4-oxazolyl)methylideneamino]benzo
ic acid ethyl ester"
      },
      {
        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 "ethyl
 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate"
      },
      {
        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 "ethyl
 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate"
      },
      {
        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 "ethyl
 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate"
      },
      {
        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 "4-[(5-acetoxy-2-phenyl-oxazol-4-yl)methyleneamino]benzoic
 acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H18N2O5/c1-3-26-20(25)16-9-11-17(12-10-16)22-1
3-18-21(27-14(2)24)28-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BZDUATOWXATDSF-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 { 39, 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 "378.12157168"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H18N2O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "378.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)N=CC2=C(OC(=N2)C3=CC=CC=C3)OC(=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)N=CC2=C(OC(=N2)C3=CC=CC=C3)OC(=O)C"
      },
      {
        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 { 91, 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 "378.12157168"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}