PC-Compounds ::= {
  {
    id {
      id cid 10134976
    },
    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
      },
      element {
        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,
        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,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        10,
        16,
        20,
        21,
        22,
        50,
        22,
        7,
        9,
        11,
        19,
        21,
        8,
        13,
        10,
        12,
        14,
        30,
        31,
        17,
        12,
        32,
        33,
        18,
        34,
        22,
        35,
        36,
        16,
        19,
        37,
        38,
        39,
        40,
        18,
        41,
        42,
        20,
        24,
        23,
        25,
        26,
        43,
        44,
        45,
        27,
        46,
        28,
        47,
        29,
        48,
        29,
        49,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 66227, 10, -4 },
              { 3308, 10, -3 },
              { 110133, 10, -4 },
              { 93669, 10, -4 },
              { 8435, 10, -3 },
              { 47861, 10, -4 },
              { 74888, 10, -4 },
              { 74888, 10, -4 },
              { 87456, 10, -4 },
              { 66227, 10, -4 },
              { 90186, 10, -4 },
              { 8435, 10, -3 },
              { 66227, 10, -4 },
              { 97241, 10, -4 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 48907, 10, -4 },
              { 39771, 10, -4 },
              { 3808, 10, -3 },
              { 100348, 10, -4 },
              { 34013, 10, -4 },
              { 37692, 10, -4 },
              { 24067, 10, -4 },
              { 3989, 10, -3 },
              { 2, 10, 0 },
              { 35823, 10, -4 },
              { 25878, 10, -4 },
              { 81318, 10, -4 },
              { 87251, 10, -4 },
              { 96386, 10, -4 },
              { 86276, 10, -4 },
              { 66227, 10, -4 },
              { 10338, 10, -3 },
              { 97447, 10, -4 },
              { 63673, 10, -4 },
              { 59688, 10, -4 },
              { 51461, 10, -4 },
              { 55446, 10, -4 },
              { 52198, 10, -4 },
              { 52198, 10, -4 },
              { 31628, 10, -4 },
              { 36403, 10, -4 },
              { 43757, 10, -4 },
              { 20423, 10, -4 },
              { 46056, 10, -4 },
              { 13834, 10, -4 },
              { 39467, 10, -4 },
              { 112059, 10, -4 },
              { 23356, 10, -4 }
            },
            y {
              { -1178, 10, -4 },
              { 22186, 10, -4 },
              { -5236, 10, -3 },
              { -57741, 10, -4 },
              { -29225, 10, -4 },
              { 28768, 10, -4 },
              { -26178, 10, -4 },
              { -16178, 10, -4 },
              { -3873, 10, -3 },
              { -11178, 10, -4 },
              { -21178, 10, -4 },
              { -1313, 10, -3 },
              { -31178, 10, -4 },
              { -40792, 10, -4 },
              { 13822, 10, -4 },
              { 3822, 10, -4 },
              { -16178, 10, -4 },
              { -26178, 10, -4 },
              { 18822, 10, -4 },
              { 14755, 10, -4 },
              { 30847, 10, -4 },
              { -50298, 10, -4 },
              { 39982, 10, -4 },
              { 4973, 10, -4 },
              { 41027, 10, -4 },
              { 48072, 10, -4 },
              { 50163, 10, -4 },
              { 57208, 10, -4 },
              { 58253, 10, -4 },
              { -39604, 10, -4 },
              { -44927, 10, -4 },
              { -21178, 10, -4 },
              { -7237, 10, -4 },
              { -37378, 10, -4 },
              { -39919, 10, -4 },
              { -34596, 10, -4 },
              { 12746, 10, -4 },
              { 19648, 10, -4 },
              { 4899, 10, -4 },
              { -2004, 10, -4 },
              { -13078, 10, -4 },
              { -29278, 10, -4 },
              { 6263, 10, -4 },
              { -1091, 10, -4 },
              { 3684, 10, -4 },
              { 36012, 10, -4 },
              { 47424, 10, -4 },
              { 50811, 10, -4 },
              { 62224, 10, -4 },
              { -58253, 10, -4 },
              { 63917, 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
              },
              aid1 {
                2,
                2,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                10,
                11,
                13,
                17,
                19,
                23,
                23,
                25,
                26,
                27,
                28
              },
              aid2 {
                20,
                21,
                7,
                11,
                19,
                21,
                8,
                13,
                10,
                12,
                17,
                12,
                18,
                18,
                20,
                25,
                26,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 539, 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 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 '00000371E07B3800000000000000000000000000000162C000003060
0000000000005801FC00001E00000800000C0CE19E063ECEF30C1640A803B5F75C048288203F62
2008D821BF6CD80E26FAC4B5BB8F7928E6C419D8E987FAD8A38E00000002000A00000000000400
140000000000000000'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 "3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]indol-1-yl]p
ropanoic 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 "3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]-1-indolyl]pr
opanoic 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 "3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-
yl]propanoic 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 "3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-
yl]propanoic 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 "3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-
yl]propanoic 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 "3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]indol-1-yl]p
ropionic 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/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)1
2-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1
H3,(H,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OMSPUVWUIHNYCS-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 "390.15795719"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H22N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "390.4"
      },
      {
        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(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O"
      },
      {
        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=CC4=C3C=CN4CCC(=O)O"
      },
      {
        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 { 775, 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 "390.15795719"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}