PC-Compounds ::= {
  {
    id {
      id cid 3922884
    },
    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
      },
      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,
        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,
        6,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        23,
        24
      },
      aid2 {
        21,
        12,
        6,
        8,
        12,
        8,
        9,
        27,
        8,
        11,
        11,
        22,
        24,
        10,
        25,
        26,
        15,
        16,
        14,
        13,
        17,
        28,
        29,
        20,
        22,
        18,
        30,
        19,
        31,
        32,
        33,
        34,
        21,
        35,
        21,
        36,
        23,
        37,
        38,
        24,
        39,
        40
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 45883, 10, -4 },
              { 34863, 10, -4 },
              { 46453, 10, -4 },
              { 54543, 10, -4 },
              { 62633, 10, -4 },
              { 49543, 10, -4 },
              { 81244, 10, -4 },
              { 54543, 10, -4 },
              { 45883, 10, -4 },
              { 45883, 10, -4 },
              { 59543, 10, -4 },
              { 36942, 10, -4 },
              { 29511, 10, -4 },
              { 65421, 10, -4 },
              { 54543, 10, -4 },
              { 37222, 10, -4 },
              { 2, 10, 0 },
              { 54543, 10, -4 },
              { 37222, 10, -4 },
              { 61353, 10, -4 },
              { 45883, 10, -4 },
              { 75366, 10, -4 },
              { 67231, 10, -4 },
              { 77176, 10, -4 },
              { 43762, 10, -4 },
              { 39777, 10, -4 },
              { 59912, 10, -4 },
              { 34396, 10, -4 },
              { 266, 10, -2 },
              { 59912, 10, -4 },
              { 31853, 10, -4 },
              { 18084, 10, -4 },
              { 14103, 10, -4 },
              { 21916, 10, -4 },
              { 59912, 10, -4 },
              { 31853, 10, -4 },
              { 55187, 10, -4 },
              { 77888, 10, -4 },
              { 64709, 10, -4 },
              { 80821, 10, -4 }
            },
            y {
              { -47852, 10, -4 },
              { 154, 10, -4 },
              { 13026, 10, -4 },
              { -2852, 10, -4 },
              { 13026, 10, -4 },
              { 22536, 10, -4 },
              { 37671, 10, -4 },
              { 7148, 10, -4 },
              { -7852, 10, -4 },
              { -17852, 10, -4 },
              { 22536, 10, -4 },
              { 9936, 10, -4 },
              { 16627, 10, -4 },
              { 30626, 10, -4 },
              { -22852, 10, -4 },
              { -22852, 10, -4 },
              { 13537, 10, -4 },
              { -32852, 10, -4 },
              { -32852, 10, -4 },
              { 39762, 10, -4 },
              { -37852, 10, -4 },
              { 29581, 10, -4 },
              { 47852, 10, -4 },
              { 46807, 10, -4 },
              { -2026, 10, -4 },
              { -8929, 10, -4 },
              { -5952, 10, -4 },
              { 20444, 10, -4 },
              { 22101, 10, -4 },
              { -19752, 10, -4 },
              { -19752, 10, -4 },
              { 19433, 10, -4 },
              { 11621, 10, -4 },
              { 764, 10, -3 },
              { -35952, 10, -4 },
              { -35952, 10, -4 },
              { 4041, 10, -3 },
              { 23917, 10, -4 },
              { 53516, 10, -4 },
              { 51823, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                5,
                6,
                7,
                7,
                10,
                10,
                14,
                14,
                15,
                16,
                18,
                19,
                20,
                23
              },
              aid2 {
                6,
                8,
                8,
                11,
                11,
                22,
                24,
                15,
                16,
                20,
                22,
                18,
                19,
                21,
                21,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 416, 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 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 '00000371E07BA1000000000000000000000000000001600000003C40
0000000000000001F000001F00180000000C00C19B0C3F9096C81000AA023377740092802B3102
A01FD8A13864988828E2C0D991842008788902C8C8071080000E00000000000000000000000000
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 "1-[5-[(4-fluorophenyl)methylamino]-3-(3-pyridyl)-1,2,4-tri
azol-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 "2021.10.14"
        },
        value sval "1-[5-[(4-fluorophenyl)methylamino]-3-(3-pyridinyl)-1,2,4-t
riazol-1-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-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-tr
iazol-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 "2021.10.14"
        },
        value sval "1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-tr
iazol-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 "2021.10.14"
        },
        value sval "1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-tr
iazol-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 "2021.10.14"
        },
        value sval "1-[5-[(4-fluorobenzyl)amino]-3-(3-pyridyl)-1,2,4-triazol-1
-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/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-
6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HWYXHDNBDAGMIR-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 { 34, 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 "325.13388831"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H16FN5O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "325.34"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC(=O)N1C(=NC(=N1)C2=CN=CC=C2)NCC3=CC=C(C=C3)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC(=O)N1C(=NC(=N1)C2=CN=CC=C2)NCC3=CC=C(C=C3)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 { 727, 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 "325.13388831"
      }
    },
    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
    }
  }
}