PC-Compounds ::= {
  {
    id {
      id cid 56593040
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22
      },
      aid2 {
        24,
        24,
        24,
        13,
        14,
        15,
        23,
        24,
        11,
        12,
        15,
        9,
        10,
        15,
        16,
        18,
        13,
        25,
        26,
        14,
        27,
        28,
        29,
        30,
        31,
        32,
        17,
        18,
        19,
        20,
        33,
        21,
        34,
        22,
        35,
        23,
        36,
        23,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 58144, 10, -4 },
              { 44483, 10, -4 },
              { 54483, 10, -4 },
              { 42147, 10, -4 },
              { 2, 10, 0 },
              { 40823, 10, -4 },
              { 34013, 10, -4 },
              { 35823, 10, -4 },
              { 32733, 10, -4 },
              { 45823, 10, -4 },
              { 43958, 10, -4 },
              { 28135, 10, -4 },
              { 48025, 10, -4 },
              { 32202, 10, -4 },
              { 29945, 10, -4 },
              { 40823, 10, -4 },
              { 40823, 10, -4 },
              { 48913, 10, -4 },
              { 32163, 10, -4 },
              { 49483, 10, -4 },
              { 32163, 10, -4 },
              { 49483, 10, -4 },
              { 40823, 10, -4 },
              { 49483, 10, -4 },
              { 43525, 10, -4 },
              { 49974, 10, -4 },
              { 22995, 10, -4 },
              { 23828, 10, -4 },
              { 53165, 10, -4 },
              { 52332, 10, -4 },
              { 32635, 10, -4 },
              { 26186, 10, -4 },
              { 5481, 10, -3 },
              { 26794, 10, -4 },
              { 54853, 10, -4 },
              { 26794, 10, -4 },
              { 54853, 10, -4 }
            },
            y {
              { -48612, 10, -4 },
              { -52273, 10, -4 },
              { -34952, 10, -4 },
              { 52273, 10, -4 },
              { 23821, 10, -4 },
              { -38612, 10, -4 },
              { 34002, 10, -4 },
              { 16776, 10, -4 },
              { 7266, 10, -4 },
              { 16776, 10, -4 },
              { 35047, 10, -4 },
              { 42092, 10, -4 },
              { 44182, 10, -4 },
              { 51227, 10, -4 },
              { 24866, 10, -4 },
              { 1388, 10, -4 },
              { -8612, 10, -4 },
              { 7266, 10, -4 },
              { -13612, 10, -4 },
              { -13612, 10, -4 },
              { -23612, 10, -4 },
              { -23612, 10, -4 },
              { -28612, 10, -4 },
              { -43612, 10, -4 },
              { 28862, 10, -4 },
              { 33547, 10, -4 },
              { 45559, 10, -4 },
              { 37632, 10, -4 },
              { 40715, 10, -4 },
              { 48642, 10, -4 },
              { 57412, 10, -4 },
              { 52727, 10, -4 },
              { 535, 10, -3 },
              { -10512, 10, -4 },
              { -10512, 10, -4 },
              { -26712, 10, -4 },
              { -26712, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                10,
                16,
                17,
                17,
                19,
                20,
                21,
                22
              },
              aid2 {
                9,
                10,
                16,
                18,
                18,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 438, 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 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 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 2
      },
      {
        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 '00000371C073B1800000000000000000000000000001600000003C40
0000000000000001C000001F00080000000C0CE19E163D8693000400AA0334675000920C0420B2
001E98203E7C988E66A284B11B83302064CE1398E80790D0810E20000000000000004000000000
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 "morpholino-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]met
hanone"
      },
      {
        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 "4-morpholinyl-[4-[4-(trifluoromethoxy)phenyl]-2-triazolyl]
methanone"
      },
      {
        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 "morpholin-4-yl-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl
]methanone"
      },
      {
        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 "morpholin-4-yl-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl
]methanone"
      },
      {
        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 "morpholin-4-yl-[4-[4-(trifluoromethyloxy)phenyl]-1,2,3-tri
azol-2-yl]methanone"
      },
      {
        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 "morpholino-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]met
hanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H13F3N4O3/c15-14(16,17)24-11-3-1-10(2-4-11)12-
9-18-21(19-12)13(22)20-5-7-23-8-6-20/h1-4,9H,5-8H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WODFKESLZCYUSH-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 { 26, 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 "342.09397478"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H13F3N4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "342.27"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC(F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC(F)(F)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 { 695, 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 "342.09397478"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}