PC-Compounds ::= {
  {
    id {
      id cid 56593039
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21
      },
      aid2 {
        19,
        20,
        11,
        12,
        13,
        9,
        10,
        13,
        7,
        8,
        13,
        14,
        16,
        11,
        22,
        23,
        12,
        24,
        25,
        26,
        27,
        28,
        29,
        15,
        16,
        17,
        18,
        30,
        20,
        31,
        19,
        32,
        21,
        21,
        33
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 58144, 10, -4 },
              { 23503, 10, -4 },
              { 42147, 10, -4 },
              { 2, 10, 0 },
              { 34013, 10, -4 },
              { 35823, 10, -4 },
              { 32733, 10, -4 },
              { 45823, 10, -4 },
              { 28135, 10, -4 },
              { 43958, 10, -4 },
              { 32202, 10, -4 },
              { 48025, 10, -4 },
              { 29945, 10, -4 },
              { 40823, 10, -4 },
              { 40823, 10, -4 },
              { 48913, 10, -4 },
              { 32163, 10, -4 },
              { 49483, 10, -4 },
              { 49483, 10, -4 },
              { 32163, 10, -4 },
              { 40823, 10, -4 },
              { 22995, 10, -4 },
              { 23828, 10, -4 },
              { 43525, 10, -4 },
              { 49974, 10, -4 },
              { 32635, 10, -4 },
              { 26186, 10, -4 },
              { 53165, 10, -4 },
              { 52332, 10, -4 },
              { 5481, 10, -3 },
              { 26794, 10, -4 },
              { 54853, 10, -4 },
              { 40823, 10, -4 }
            },
            y {
              { -40442, 10, -4 },
              { -40442, 10, -4 },
              { 40442, 10, -4 },
              { 11991, 10, -4 },
              { 22172, 10, -4 },
              { 4946, 10, -4 },
              { -4565, 10, -4 },
              { 4946, 10, -4 },
              { 30262, 10, -4 },
              { 23217, 10, -4 },
              { 39397, 10, -4 },
              { 32352, 10, -4 },
              { 13036, 10, -4 },
              { -10442, 10, -4 },
              { -20442, 10, -4 },
              { -4565, 10, -4 },
              { -25442, 10, -4 },
              { -25442, 10, -4 },
              { -35442, 10, -4 },
              { -35442, 10, -4 },
              { -40442, 10, -4 },
              { 33729, 10, -4 },
              { 25802, 10, -4 },
              { 17032, 10, -4 },
              { 21717, 10, -4 },
              { 45582, 10, -4 },
              { 40897, 10, -4 },
              { 28885, 10, -4 },
              { 36812, 10, -4 },
              { -6481, 10, -4 },
              { -22342, 10, -4 },
              { -22342, 10, -4 },
              { -46642, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                8,
                14,
                15,
                15,
                17,
                18,
                19,
                20
              },
              aid2 {
                7,
                8,
                14,
                16,
                16,
                17,
                18,
                20,
                19,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 371, 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 6
      },
      {
        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 1
      },
      {
        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
0000000000000001C000001F00080000000C08E19E0E3D8093000400AA03346750009204042092
001698203874988A60A2809111832000608E0298C8071080800E00000000000000000000000000
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 "[4-(3,5-difluorophenyl)triazol-2-yl]-morpholino-methanone"
      },
      {
        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-(3,5-difluorophenyl)-2-triazolyl]-(4-morpholinyl)methan
one"
      },
      {
        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 "[4-(3,5-difluorophenyl)triazol-2-yl]-morpholin-4-ylmethano
ne"
      },
      {
        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 "[4-(3,5-difluorophenyl)triazol-2-yl]-morpholin-4-ylmethano
ne"
      },
      {
        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 "[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-2-yl]-morpholi
n-4-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 "[4-(3,5-difluorophenyl)triazol-2-yl]-morpholino-methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H12F2N4O2/c14-10-5-9(6-11(15)7-10)12-8-16-19(1
7-12)13(20)18-1-3-21-4-2-18/h5-8H,1-4H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IDOWWTSKEKWKGC-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 { 16, 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 "294.09283196"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H12F2N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "294.26"
      },
      {
        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(=CC(=C3)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(=CC(=C3)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 { 602, 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 "294.09283196"
      }
    },
    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
    }
  }
}