PC-Compounds ::= {
  {
    id {
      id cid 49771552
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        25,
        25,
        25
      },
      aid2 {
        13,
        14,
        10,
        11,
        24,
        25,
        24,
        11,
        12,
        29,
        11,
        15,
        9,
        10,
        26,
        27,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        28,
        22,
        30,
        23,
        31,
        21,
        32,
        21,
        33,
        22,
        23,
        24,
        36,
        34,
        35,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60349, 10, -4 },
              { 6397, 10, -3 },
              { 38366, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 46456, 10, -4 },
              { 52215, 10, -4 },
              { 6216, 10, -3 },
              { 48147, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 66227, 10, -4 },
              { 68038, 10, -4 },
              { 53147, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 76172, 10, -4 },
              { 77983, 10, -4 },
              { 2866, 10, -3 },
              { 8205, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 52647, 10, -4 },
              { 46199, 10, -4 },
              { 59313, 10, -4 },
              { 23291, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 78694, 10, -4 },
              { 81627, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 88216, 10, -4 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 }
            },
            y {
              { 49715, 10, -4 },
              { 15264, 10, -4 },
              { 2023, 10, -3 },
              { -39715, 10, -4 },
              { -39715, 10, -4 },
              { 5285, 10, -4 },
              { 6217, 10, -4 },
              { 31444, 10, -4 },
              { 3249, 10, -3 },
              { 22309, 10, -4 },
              { 10285, 10, -4 },
              { -4715, 10, -4 },
              { 41625, 10, -4 },
              { 244, 10, -2 },
              { 13649, 10, -4 },
              { -9715, 10, -4 },
              { -9715, 10, -4 },
              { 4267, 10, -3 },
              { 25445, 10, -4 },
              { -24715, 10, -4 },
              { 3458, 10, -3 },
              { -19715, 10, -4 },
              { -19715, 10, -4 },
              { -34715, 10, -4 },
              { -49715, 10, -4 },
              { 37629, 10, -4 },
              { 32944, 10, -4 },
              { 13001, 10, -4 },
              { 8385, 10, -4 },
              { -6615, 10, -4 },
              { -6615, 10, -4 },
              { 48334, 10, -4 },
              { 20429, 10, -4 },
              { -22815, 10, -4 },
              { -22815, 10, -4 },
              { 35228, 10, -4 },
              { -49715, 10, -4 },
              { -55915, 10, -4 },
              { -49715, 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,
                7,
                9,
                9,
                10,
                12,
                12,
                13,
                14,
                16,
                17,
                18,
                19,
                20,
                20
              },
              aid2 {
                10,
                11,
                11,
                15,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                22,
                23,
                21,
                21,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 436, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 6
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07B31800000000000000000000000000001600000003060
0000000000000001D000001F00100000000C0CC19A0E3FDC92C81440A802B4F77C048288293F42
2009D801AB6CC98E2632C0BDB98D31086CD60358E9A798D9A39E08000000000000001000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl
 4-[[5-[(2,6-difluorophenyl)methyl]oxazol-2-yl]amino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[[5-[(2,6-difluorophenyl)methyl]-2-oxazolyl]amino]benzoi
c acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl
 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl
 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl
 4-[[5-[[2,6-bis(fluoranyl)phenyl]methyl]-1,3-oxazol-2-yl]amino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[[5-(2,6-difluorobenzyl)oxazol-2-yl]amino]benzoic acid
 methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H14F2N2O3/c1-24-17(23)11-5-7-12(8-6-11)22-18-2
1-10-13(25-18)9-14-15(19)3-2-4-16(14)20/h2-8,10H,9H2,1H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FRADCESZWTYYNN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 42, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "344.09724864"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H14F2N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "344.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1=CC=C(C=C1)NC2=NC=C(O2)CC3=C(C=CC=C3F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1=CC=C(C=C1)NC2=NC=C(O2)CC3=C(C=CC=C3F)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 644, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "344.09724864"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}