PC-Compounds ::= {
  {
    id {
      id cid 5243996
    },
    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
      },
      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,
        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,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        6,
        11,
        12,
        17,
        12,
        24,
        27,
        20,
        9,
        16,
        20,
        37,
        9,
        11,
        12,
        10,
        13,
        14,
        15,
        18,
        28,
        19,
        29,
        30,
        31,
        32,
        22,
        23,
        20,
        33,
        34,
        21,
        35,
        21,
        36,
        40,
        25,
        38,
        26,
        39,
        25,
        26,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 70468, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 65468, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 55686, 10, -4 },
              { 48255, 10, -4 },
              { 63776, 10, -4 },
              { 45981, 10, -4 },
              { 50334, 10, -4 },
              { 38744, 10, -4 },
              { 65856, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 42902, 10, -4 },
              { 31313, 10, -4 },
              { 3732, 10, -3 },
              { 33392, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 5623, 10, -3 },
              { 37455, 10, -4 },
              { 59791, 10, -4 },
              { 67145, 10, -4 },
              { 7192, 10, -3 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 44192, 10, -4 },
              { 25416, 10, -4 },
              { 23291, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 28784, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 26809, 10, -4 },
              { 8445, 10, -4 },
              { 23445, 10, -4 },
              { -51555, 10, -4 },
              { -11555, 10, -4 },
              { 3547, 10, -3 },
              { -11555, 10, -4 },
              { 23445, 10, -4 },
              { 33391, 10, -4 },
              { 40082, 10, -4 },
              { 19378, 10, -4 },
              { 18445, 10, -4 },
              { 49863, 10, -4 },
              { 36992, 10, -4 },
              { 9596, 10, -4 },
              { -21555, 10, -4 },
              { 3445, 10, -4 },
              { 56555, 10, -4 },
              { 43683, 10, -4 },
              { -6555, 10, -4 },
              { 53464, 10, -4 },
              { -26555, 10, -4 },
              { -26555, 10, -4 },
              { -41555, 10, -4 },
              { -36555, 10, -4 },
              { -36555, 10, -4 },
              { -56555, 10, -4 },
              { 51779, 10, -4 },
              { 30927, 10, -4 },
              { 8307, 10, -4 },
              { 3532, 10, -4 },
              { 10886, 10, -4 },
              { 9271, 10, -4 },
              { 2369, 10, -4 },
              { 62619, 10, -4 },
              { 41767, 10, -4 },
              { -8455, 10, -4 },
              { -23455, 10, -4 },
              { -23455, 10, -4 },
              { 57613, 10, -4 },
              { -39655, 10, -4 },
              { -39655, 10, -4 },
              { -51185, 10, -4 },
              { -59655, 10, -4 },
              { -61924, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                8,
                8,
                10,
                10,
                13,
                14,
                16,
                16,
                18,
                19,
                22,
                23,
                24,
                24
              },
              aid2 {
                6,
                11,
                9,
                9,
                11,
                13,
                14,
                18,
                19,
                22,
                23,
                21,
                21,
                25,
                26,
                25,
                26
              }
            }
          }
        }
      }
    },
    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 { 501, 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 6
      },
      {
        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 7
      },
      {
        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
0000000000000001D000001E00140000000C0CA19E0232CE92D00400A903A5F25A028208002522
00289821666CDA0E27BECCB19F8731E867F419D8E947B8C8E08E00400000000000000080000000
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 "[2-(4-methoxyanilino)-2-oxo-ethyl]
 5-methyl-3-phenyl-isoxazole-4-carboxylate"
      },
      {
        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-methyl-3-phenyl-4-isoxazolecarboxylic acid
 [2-(4-methoxyanilino)-2-oxoethyl] 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 "[2-(4-methoxyanilino)-2-oxoethyl]
 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate"
      },
      {
        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-(4-methoxyanilino)-2-oxoethyl]
 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate"
      },
      {
        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-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]
 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate"
      },
      {
        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-methyl-3-phenyl-isoxazole-4-carboxylic acid
 [2-keto-2-(p-anisidino)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/C20H18N2O5/c1-13-18(19(22-27-13)14-6-4-3-5-7-14)2
0(24)26-12-17(23)21-15-8-10-16(25-2)11-9-15/h3-11H,12H2,1-2H3,(H,21,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FANSIJGTNPAROL-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 { 32, 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 "366.12157168"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H18N2O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "366.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)OC"
      },
      {
        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 { 907, 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 "366.12157168"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}