PC-Compounds ::= {
  {
    id {
      id cid 42596902
    },
    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,
        52,
        53,
        54,
        55
      },
      element {
        f,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        30,
        13,
        7,
        23,
        8,
        9,
        12,
        10,
        11,
        13,
        23,
        24,
        24,
        10,
        31,
        32,
        11,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        16,
        15,
        19,
        20,
        17,
        39,
        40,
        18,
        41,
        23,
        42,
        43,
        21,
        22,
        21,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        25,
        26,
        27,
        28,
        52,
        29,
        53,
        30,
        54,
        30,
        55
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 101588, 10, -4 },
              { 74562, 10, -4 },
              { 92928, 10, -4 },
              { 92928, 10, -4 },
              { 66472, 10, -4 },
              { 64781, 10, -4 },
              { 101588, 10, -4 },
              { 84268, 10, -4 },
              { 101588, 10, -4 },
              { 84268, 10, -4 },
              { 92928, 10, -4 },
              { 92928, 10, -4 },
              { 101588, 10, -4 },
              { 84268, 10, -4 },
              { 84268, 10, -4 },
              { 84268, 10, -4 },
              { 84268, 10, -4 },
              { 101588, 10, -4 },
              { 110249, 10, -4 },
              { 92928, 10, -4 },
              { 75608, 10, -4 },
              { 75608, 10, -4 },
              { 59781, 10, -4 },
              { 49836, 10, -4 },
              { 43958, 10, -4 },
              { 45768, 10, -4 },
              { 34013, 10, -4 },
              { 35823, 10, -4 },
              { 29945, 10, -4 },
              { 103709, 10, -4 },
              { 107694, 10, -4 },
              { 78162, 10, -4 },
              { 82147, 10, -4 },
              { 107694, 10, -4 },
              { 103709, 10, -4 },
              { 82147, 10, -4 },
              { 78162, 10, -4 },
              { 78162, 10, -4 },
              { 82147, 10, -4 },
              { 78898, 10, -4 },
              { 90374, 10, -4 },
              { 86388, 10, -4 },
              { 106958, 10, -4 },
              { 113349, 10, -4 },
              { 115618, 10, -4 },
              { 107149, 10, -4 },
              { 92928, 10, -4 },
              { 72508, 10, -4 },
              { 70238, 10, -4 },
              { 78708, 10, -4 },
              { 4648, 10, -3 },
              { 49413, 10, -4 },
              { 30368, 10, -4 },
              { 33301, 10, -4 }
            },
            y {
              { 33171, 10, -4 },
              { 18988, 10, -4 },
              { 43933, 10, -4 },
              { -16012, 10, -4 },
              { 3988, 10, -4 },
              { 2992, 10, -3 },
              { 46012, 10, -4 },
              { -11012, 10, -4 },
              { -11012, 10, -4 },
              { -1012, 10, -4 },
              { -1012, 10, -4 },
              { -26012, 10, -4 },
              { 13988, 10, -4 },
              { -31012, 10, -4 },
              { 18988, 10, -4 },
              { -31012, 10, -4 },
              { 28988, 10, -4 },
              { -41012, 10, -4 },
              { -41012, 10, -4 },
              { -26012, 10, -4 },
              { -46012, 10, -4 },
              { -46012, 10, -4 },
              { 33988, 10, -4 },
              { 37352, 10, -4 },
              { 36307, 10, -4 },
              { 44397, 10, -4 },
              { 27171, 10, -4 },
              { 43351, 10, -4 },
              { 26126, 10, -4 },
              { 34216, 10, -4 },
              { -16838, 10, -4 },
              { -9936, 10, -4 },
              { -9936, 10, -4 },
              { -16838, 10, -4 },
              { -2089, 10, -4 },
              { 4814, 10, -4 },
              { 4814, 10, -4 },
              { -2089, 10, -4 },
              { 20064, 10, -4 },
              { 13162, 10, -4 },
              { -27912, 10, -4 },
              { 27911, 10, -4 },
              { 34814, 10, -4 },
              { -44112, 10, -4 },
              { -31382, 10, -4 },
              { -22912, 10, -4 },
              { -20643, 10, -4 },
              { -52212, 10, -4 },
              { -40643, 10, -4 },
              { -49112, 10, -4 },
              { -51382, 10, -4 },
              { 50061, 10, -4 },
              { 22155, 10, -4 },
              { 48367, 10, -4 },
              { 20462, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                6,
                6,
                7,
                12,
                12,
                14,
                16,
                18,
                19,
                25,
                25,
                26,
                27,
                28,
                29
              },
              aid2 {
                7,
                23,
                23,
                24,
                24,
                14,
                16,
                19,
                18,
                21,
                21,
                26,
                27,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 563, 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 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 '00000371E07BB1000000000000000000000000000001600000003C60
8000000000000001D000001F00040000000C08C19B0C33D087181000A902277276008280092102
A02988213864988868B2C09991942008648702C8C8073780000E40000040000200008000008000
040000000000000000'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 "1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-fluorophe
nyl)-1,2,4-oxadiazol-5-yl]propan-1-one"
      },
      {
        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 "1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-(4-fluorophe
nyl)-1,2,4-oxadiazol-5-yl]-1-propanone"
      },
      {
        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 "1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-fluorophe
nyl)-1,2,4-oxadiazol-5-yl]propan-1-one"
      },
      {
        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 "1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-fluorophe
nyl)-1,2,4-oxadiazol-5-yl]propan-1-one"
      },
      {
        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 "1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-fluorophe
nyl)-1,2,4-oxadiazol-5-yl]propan-1-one"
      },
      {
        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 "1-[4-(2,5-dimethylphenyl)piperazino]-3-[3-(4-fluorophenyl)
-1,2,4-oxadiazol-5-yl]propan-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H25FN4O2/c1-16-3-4-17(2)20(15-16)27-11-13-28(1
4-12-27)22(29)10-9-21-25-23(26-30-21)18-5-7-19(24)8-6-18/h3-8,15H,9-14H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NODJZZLEUMCLBC-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "408.19615422"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H25FN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "408.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CC=C(C=C4)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 { 625, 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 "408.19615422"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}