PC-Compounds ::= {
  {
    id {
      id cid 2103436
    },
    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,
        47,
        48
      },
      element {
        f,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27
      },
      aid2 {
        28,
        9,
        12,
        7,
        10,
        20,
        22,
        21,
        23,
        22,
        11,
        9,
        10,
        11,
        29,
        30,
        15,
        16,
        14,
        17,
        14,
        18,
        22,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        19,
        38,
        19,
        39,
        42,
        21,
        40,
        41,
        43,
        44,
        24,
        25,
        26,
        45,
        27,
        46,
        28,
        47,
        28,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          47,
          48
        },
        conformers {
          {
            x {
              { 113769, 10, -4 },
              { 44487, 10, -4 },
              { 2, 10, 0 },
              { 70468, 10, -4 },
              { 79128, 10, -4 },
              { 53147, 10, -4 },
              { 25, 10, -1 },
              { 35827, 10, -4 },
              { 44487, 10, -4 },
              { 26691, 10, -4 },
              { 34782, 10, -4 },
              { 53147, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 24612, 10, -4 },
              { 42213, 10, -4 },
              { 61808, 10, -4 },
              { 70468, 10, -4 },
              { 70468, 10, -4 },
              { 70468, 10, -4 },
              { 79128, 10, -4 },
              { 61808, 10, -4 },
              { 87788, 10, -4 },
              { 96448, 10, -4 },
              { 87788, 10, -4 },
              { 105109, 10, -4 },
              { 96448, 10, -4 },
              { 105109, 10, -4 },
              { 46608, 10, -4 },
              { 50593, 10, -4 },
              { 47778, 10, -4 },
              { 30677, 10, -4 },
              { 23323, 10, -4 },
              { 18548, 10, -4 },
              { 38064, 10, -4 },
              { 4682, 10, -3 },
              { 46362, 10, -4 },
              { 61808, 10, -4 },
              { 75837, 10, -4 },
              { 68347, 10, -4 },
              { 64362, 10, -4 },
              { 75837, 10, -4 },
              { 81249, 10, -4 },
              { 85234, 10, -4 },
              { 96448, 10, -4 },
              { 82419, 10, -4 },
              { 110478, 10, -4 },
              { 96448, 10, -4 }
            },
            y {
              { 55818, 10, -4 },
              { -24182, 10, -4 },
              { -42546, 10, -4 },
              { 10818, 10, -4 },
              { 35818, 10, -4 },
              { 10818, 10, -4 },
              { -51206, 10, -4 },
              { -39182, 10, -4 },
              { -34182, 10, -4 },
              { -35114, 10, -4 },
              { -49127, 10, -4 },
              { -19182, 10, -4 },
              { -4182, 10, -4 },
              { -9182, 10, -4 },
              { -25333, 10, -4 },
              { -55818, 10, -4 },
              { -24182, 10, -4 },
              { -9182, 10, -4 },
              { -19182, 10, -4 },
              { 20818, 10, -4 },
              { 25818, 10, -4 },
              { 5818, 10, -4 },
              { 40818, 10, -4 },
              { 35818, 10, -4 },
              { 50818, 10, -4 },
              { 40818, 10, -4 },
              { 55818, 10, -4 },
              { 50818, 10, -4 },
              { -40008, 10, -4 },
              { -33105, 10, -4 },
              { -6082, 10, -4 },
              { -24044, 10, -4 },
              { -19268, 10, -4 },
              { -26622, 10, -4 },
              { -60426, 10, -4 },
              { -59967, 10, -4 },
              { -51211, 10, -4 },
              { -30382, 10, -4 },
              { -6082, 10, -4 },
              { 26644, 10, -4 },
              { 19742, 10, -4 },
              { -22282, 10, -4 },
              { 19992, 10, -4 },
              { 26895, 10, -4 },
              { 29618, 10, -4 },
              { 53918, 10, -4 },
              { 37718, 10, -4 },
              { 62018, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                7,
                8,
                8,
                12,
                12,
                13,
                13,
                17,
                18,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                7,
                10,
                11,
                10,
                11,
                14,
                17,
                14,
                18,
                19,
                19,
                24,
                25,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 485, 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 9
      },
      {
        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 '00000371E07A39000000000000000000000000000001600000003060
0000000000000001D000001F00040000000C0CA19E0A328E90100400A903A4F24A008208002420
00289821364CDA0D273E84B59A8239A0E7E0190AE9C7CAC8308E00000100000000000000020000
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-fluorophenoxy)ethyl
 3-[(3,5-dimethylisoxazol-4-yl)methoxy]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 "3-[(3,5-dimethyl-4-isoxazolyl)methoxy]benzoic acid
 2-(4-fluorophenoxy)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 "2-(4-fluorophenoxy)ethyl
 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]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 "2-(4-fluorophenoxy)ethyl
 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]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 "2-(4-fluoranylphenoxy)ethyl
 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]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 "3-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoic acid
 2-(4-fluorophenoxy)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/C21H20FNO5/c1-14-20(15(2)28-23-14)13-27-19-5-3-4-
16(12-19)21(24)26-11-10-25-18-8-6-17(22)7-9-18/h3-9,12H,10-11,13H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JAEFOXANNAAWMF-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 { 43, 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 "385.13255090"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H20FNO5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "385.4"
      },
      {
        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)C)COC2=CC=CC(=C2)C(=O)OCCOC3=CC=C(C=C3)F"
      },
      {
        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)C)COC2=CC=CC(=C2)C(=O)OCCOC3=CC=C(C=C3)F"
      },
      {
        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 { 708, 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 "385.13255090"
      }
    },
    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
    }
  }
}