PC-Compounds ::= {
  {
    id {
      id cid 206044
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        38,
        38,
        38
      },
      aid2 {
        14,
        15,
        16,
        22,
        25,
        29,
        25,
        28,
        63,
        28,
        37,
        38,
        11,
        21,
        25,
        13,
        22,
        13,
        14,
        39,
        40,
        12,
        41,
        42,
        17,
        18,
        16,
        43,
        44,
        19,
        20,
        24,
        19,
        45,
        20,
        46,
        47,
        48,
        28,
        49,
        50,
        23,
        26,
        27,
        51,
        52,
        53,
        30,
        54,
        31,
        55,
        33,
        34,
        32,
        56,
        32,
        57,
        58,
        35,
        59,
        36,
        60,
        37,
        61,
        37,
        62,
        64,
        65,
        66
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 66227, 10, -4 },
              { 3308, 10, -3 },
              { 83548, 10, -4 },
              { 66227, 10, -4 },
              { 100868, 10, -4 },
              { 92208, 10, -4 },
              { 83548, 10, -4 },
              { 74888, 10, -4 },
              { 47861, 10, -4 },
              { 57567, 10, -4 },
              { 66227, 10, -4 },
              { 66227, 10, -4 },
              { 48907, 10, -4 },
              { 57567, 10, -4 },
              { 66227, 10, -4 },
              { 39771, 10, -4 },
              { 74888, 10, -4 },
              { 57567, 10, -4 },
              { 74888, 10, -4 },
              { 57567, 10, -4 },
              { 83548, 10, -4 },
              { 3808, 10, -3 },
              { 34013, 10, -4 },
              { 37692, 10, -4 },
              { 74888, 10, -4 },
              { 3989, 10, -3 },
              { 24067, 10, -4 },
              { 92208, 10, -4 },
              { 83548, 10, -4 },
              { 35823, 10, -4 },
              { 2, 10, 0 },
              { 25878, 10, -4 },
              { 92208, 10, -4 },
              { 74888, 10, -4 },
              { 92208, 10, -4 },
              { 74888, 10, -4 },
              { 83548, 10, -4 },
              { 92208, 10, -4 },
              { 59688, 10, -4 },
              { 63673, 10, -4 },
              { 64107, 10, -4 },
              { 60121, 10, -4 },
              { 55446, 10, -4 },
              { 51461, 10, -4 },
              { 80257, 10, -4 },
              { 52198, 10, -4 },
              { 80257, 10, -4 },
              { 52198, 10, -4 },
              { 79562, 10, -4 },
              { 87533, 10, -4 },
              { 43757, 10, -4 },
              { 36403, 10, -4 },
              { 31628, 10, -4 },
              { 46056, 10, -4 },
              { 20423, 10, -4 },
              { 39467, 10, -4 },
              { 13834, 10, -4 },
              { 23356, 10, -4 },
              { 97577, 10, -4 },
              { 69518, 10, -4 },
              { 97577, 10, -4 },
              { 69518, 10, -4 },
              { 106238, 10, -4 },
              { 95308, 10, -4 },
              { 97577, 10, -4 },
              { 89108, 10, -4 }
            },
            y {
              { -22785, 10, -4 },
              { -46149, 10, -4 },
              { 37215, 10, -4 },
              { 37215, 10, -4 },
              { 17215, 10, -4 },
              { 32215, 10, -4 },
              { 77215, 10, -4 },
              { 22215, 10, -4 },
              { -5273, 10, -3 },
              { -37785, 10, -4 },
              { 17215, 10, -4 },
              { 7215, 10, -4 },
              { -42785, 10, -4 },
              { -27785, 10, -4 },
              { -12785, 10, -4 },
              { -38717, 10, -4 },
              { 2215, 10, -4 },
              { 2215, 10, -4 },
              { -7785, 10, -4 },
              { -7785, 10, -4 },
              { 17215, 10, -4 },
              { -54809, 10, -4 },
              { -63944, 10, -4 },
              { -28936, 10, -4 },
              { 32215, 10, -4 },
              { -72035, 10, -4 },
              { -6499, 10, -3 },
              { 22215, 10, -4 },
              { 47215, 10, -4 },
              { -8117, 10, -3 },
              { -74125, 10, -4 },
              { -82215, 10, -4 },
              { 52215, 10, -4 },
              { 52215, 10, -4 },
              { 62215, 10, -4 },
              { 62215, 10, -4 },
              { 67215, 10, -4 },
              { 82215, 10, -4 },
              { -43611, 10, -4 },
              { -36708, 10, -4 },
              { 23041, 10, -4 },
              { 16139, 10, -4 },
              { -21959, 10, -4 },
              { -28861, 10, -4 },
              { 5315, 10, -4 },
              { 5315, 10, -4 },
              { -10885, 10, -4 },
              { -10885, 10, -4 },
              { 12466, 10, -4 },
              { 12466, 10, -4 },
              { -27647, 10, -4 },
              { -22871, 10, -4 },
              { -30225, 10, -4 },
              { -71386, 10, -4 },
              { -59974, 10, -4 },
              { -86186, 10, -4 },
              { -74773, 10, -4 },
              { -87879, 10, -4 },
              { 49115, 10, -4 },
              { 49115, 10, -4 },
              { 65315, 10, -4 },
              { 65315, 10, -4 },
              { 20315, 10, -4 },
              { 76846, 10, -4 },
              { 85315, 10, -4 },
              { 87585, 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 {
                2,
                2,
                9,
                9,
                12,
                12,
                13,
                15,
                15,
                17,
                18,
                23,
                23,
                26,
                27,
                29,
                29,
                30,
                31,
                33,
                34,
                35,
                36
              },
              aid2 {
                16,
                22,
                13,
                22,
                17,
                18,
                16,
                19,
                20,
                19,
                20,
                26,
                27,
                30,
                31,
                33,
                34,
                32,
                32,
                35,
                36,
                37,
                37
              }
            }
          }
        }
      }
    },
    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 { 73, 10, 1 }
      },
      {
        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 8
      },
      {
        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 12
      },
      {
        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
C000000000000001D400001E00000800000C0CE19E06328E93081640A803A5F25C048288202F60
20089821BF4CD80E26B2C4B53B8F3B28E6C611D8A987DAD8228E21000000000000004200000000
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-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-ox
azol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid"
      },
      {
        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-[[(4-methoxyphenoxy)-oxomethyl]-[[4-[2-(5-methyl-2-pheny
l-4-oxazolyl)ethoxy]phenyl]methyl]amino]acetic acid"
      },
      {
        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-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,
3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid"
      },
      {
        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-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,
3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid"
      },
      {
        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-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,
3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]ethanoic acid"
      },
      {
        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-[(4-methoxyphenoxy)carbonyl-[4-[2-(5-methyl-2-phenyl-oxa
zol-4-yl)ethoxy]benzyl]amino]acetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)1
6-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-2
5/h3-15H,16-19H2,1-2H3,(H,32,33)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IRLWJILLXJGJTD-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 { 52, 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 "516.18965124"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C29H28N2O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "516.5"
      },
      {
        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(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)O
C4=CC=C(C=C4)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(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)O
C4=CC=C(C=C4)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 { 111, 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 "516.18965124"
      }
    },
    count {
      heavy-atom 38,
      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
    }
  }
}