PC-Compounds ::= {
  {
    id {
      id cid 60159452
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        16,
        12,
        8,
        9,
        12,
        10,
        11,
        13,
        6,
        15,
        18,
        7,
        21,
        10,
        27,
        28,
        11,
        29,
        30,
        31,
        32,
        33,
        34,
        14,
        16,
        17,
        15,
        35,
        36,
        37,
        38,
        19,
        20,
        39,
        21,
        23,
        22,
        40,
        22,
        41,
        24,
        42,
        25,
        43,
        26,
        44,
        26,
        45,
        46
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 98349, 10, -4 },
              { 56103, 10, -4 },
              { 72566, 10, -4 },
              { 92136, 10, -4 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 75673, 10, -4 },
              { 79244, 10, -4 },
              { 85458, 10, -4 },
              { 8903, 10, -3 },
              { 62781, 10, -4 },
              { 101921, 10, -4 },
              { 59674, 10, -4 },
              { 49889, 10, -4 },
              { 105028, 10, -4 },
              { 1086, 10, -2 },
              { 3732, 10, -3 },
              { 114813, 10, -4 },
              { 118385, 10, -4 },
              { 3732, 10, -3 },
              { 121491, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 75467, 10, -4 },
              { 69534, 10, -4 },
              { 73981, 10, -4 },
              { 81557, 10, -4 },
              { 90721, 10, -4 },
              { 83145, 10, -4 },
              { 89235, 10, -4 },
              { 95168, 10, -4 },
              { 5988, 10, -3 },
              { 65812, 10, -4 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 106674, 10, -4 },
              { 116739, 10, -4 },
              { 122525, 10, -4 },
              { 127558, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { 32158, 10, -4 },
              { 14404, 10, -4 },
              { 9024, 10, -4 },
              { 13148, 10, -4 },
              { -14111, 10, -4 },
              { -22158, 10, -4 },
              { -30206, 10, -4 },
              { 18529, 10, -4 },
              { 1581, 10, -4 },
              { 20591, 10, -4 },
              { 3643, 10, -4 },
              { 6961, 10, -4 },
              { 1521, 10, -3 },
              { -2544, 10, -4 },
              { -4606, 10, -4 },
              { 24715, 10, -4 },
              { 7767, 10, -4 },
              { -17158, 10, -4 },
              { 26778, 10, -4 },
              { 9829, 10, -4 },
              { -27158, 10, -4 },
              { 19335, 10, -4 },
              { -12158, 10, -4 },
              { -32158, 10, -4 },
              { -17158, 10, -4 },
              { -27158, 10, -4 },
              { 24726, 10, -4 },
              { 19402, 10, -4 },
              { -1696, 10, -4 },
              { -4172, 10, -4 },
              { 23867, 10, -4 },
              { 26344, 10, -4 },
              { -2554, 10, -4 },
              { 2769, 10, -4 },
              { -874, 10, -3 },
              { -3417, 10, -4 },
              { 1591, 10, -4 },
              { -3732, 10, -4 },
              { 1874, 10, -4 },
              { 32671, 10, -4 },
              { 5215, 10, -4 },
              { 20613, 10, -4 },
              { -5958, 10, -4 },
              { -38358, 10, -4 },
              { -14058, 10, -4 },
              { -30258, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                13,
                13,
                16,
                17,
                18,
                18,
                19,
                20,
                21,
                23,
                24,
                25
              },
              aid2 {
                6,
                18,
                7,
                21,
                16,
                17,
                19,
                20,
                21,
                23,
                22,
                22,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 485, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 4
      },
      {
        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 '00000371E07BA1000000000000000000000000000001600000003C60
8000000000005801F400001F00080000000808C1960C30C0B3080000AA01257254008204042192
0018D8213874980860AAC0D191942008608600C8C8071000000000000000000000200000000000
000040000000000000'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 "3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-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 "2021.05.07"
        },
        value sval "3-(1-benzotriazolyl)-1-[4-(2-fluorophenyl)-1-piperazinyl]-
1-propanone"
      },
      {
        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 "3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]
propan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]
propan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]
propan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-(benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazino]prop
an-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H20FN5O/c20-15-5-1-3-7-17(15)23-11-13-24(14-12
-23)19(26)9-10-25-18-8-4-2-6-16(18)21-22-25/h1-8H,9-14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KGAMJSQNLXEWRL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 25, 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 "353.16518844"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H20FN5O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "353.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1C2=CC=CC=C2F)C(=O)CCN3C4=CC=CC=C4N=N3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1C2=CC=CC=C2F)C(=O)CCN3C4=CC=CC=C4N=N3"
      },
      {
        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 { 543, 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 "353.16518844"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}