PC-Compounds ::= {
  {
    id {
      id cid 54679651
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        n,
        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,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        20,
        13,
        32,
        9,
        17,
        21,
        17,
        7,
        9,
        11,
        10,
        22,
        23,
        9,
        12,
        13,
        15,
        16,
        14,
        24,
        17,
        25,
        26,
        14,
        27,
        18,
        28,
        19,
        29,
        20,
        30,
        20,
        31,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 39875, 10, -4 },
              { 4386, 10, -3 },
              { 6001, 10, -3 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 6001, 10, -3 },
              { 63301, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 5135, 10, -3 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 }
            },
            y {
              { -375, 10, -2 },
              { 225, 10, -2 },
              { -75, 10, -2 },
              { 275, 10, -2 },
              { 275, 10, -2 },
              { -75, 10, -2 },
              { -175, 10, -2 },
              { 75, 10, -2 },
              { -25, 10, -2 },
              { -225, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { 75, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { 225, 10, -2 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { -325, 10, -2 },
              { 375, 10, -2 },
              { -16423, 10, -4 },
              { -23326, 10, -4 },
              { -56, 10, -2 },
              { 13577, 10, -4 },
              { 6674, 10, -4 },
              { 106, 10, -2 },
              { -113, 10, -2 },
              { -356, 10, -2 },
              { -194, 10, -2 },
              { -437, 10, -2 },
              { 256, 10, -2 },
              { 375, 10, -2 },
              { 437, 10, -2 },
              { 375, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                8,
                8,
                10,
                10,
                11,
                13,
                15,
                16,
                18,
                19
              },
              aid2 {
                9,
                11,
                9,
                13,
                15,
                16,
                14,
                14,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 478, 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 5
      },
      {
        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 '00000371C07239000000000000000000000000000000000000003040
00000000000000010000001F00000800000C04C1980E320883000600880221D658008200002022
000888010804C808243280911184200864C6008899073780000E00000000000000000000000000
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 "methyl
 2-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridyl]acetate"
      },
      {
        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-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]
acetic acid methyl 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 "methyl
 2-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]acetate"
      },
      {
        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 "methyl
 2-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]acetate"
      },
      {
        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 "methyl
 2-[1-[(4-fluorophenyl)methyl]-4-oxidanyl-2-oxidanylidene-pyridin-3-yl]ethanoa
te"
      },
      {
        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-[1-(4-fluorobenzyl)-4-hydroxy-2-keto-3-pyridyl]acetic
 acid methyl 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/C15H14FNO4/c1-21-14(19)8-12-13(18)6-7-17(15(12)20
)9-10-2-4-11(16)5-3-10/h2-7,18H,8-9H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LEDWEUZVDLRLEI-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 { 11, 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 "291.09068609"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H14FNO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "291.27"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC(=O)CC1=C(C=CN(C1=O)CC2=CC=C(C=C2)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC(=O)CC1=C(C=CN(C1=O)CC2=CC=C(C=C2)F)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 { 668, 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 "291.09068609"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}