PC-Compounds ::= {
  {
    id {
      id cid 3151564
    },
    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
      },
      element {
        f,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        12,
        18,
        15,
        16,
        7,
        13,
        30,
        8,
        14,
        31,
        15,
        32,
        16,
        33,
        10,
        11,
        12,
        28,
        13,
        15,
        14,
        16,
        17,
        19,
        20,
        21,
        29,
        21,
        22,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        23,
        24,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 62019, 10, -4 },
              { 53929, 10, -4 },
              { 72422, 10, -4 },
              { 31415, 10, -4 },
              { 569, 10, -2 },
              { 26415, 10, -4 },
              { 66036, 10, -4 },
              { 25369, 10, -4 },
              { 51141, 10, -4 },
              { 55209, 10, -4 },
              { 41196, 10, -4 },
              { 57019, 10, -4 },
              { 50209, 10, -4 },
              { 36196, 10, -4 },
              { 6499, 10, -3 },
              { 34505, 10, -4 },
              { 67019, 10, -4 },
              { 62019, 10, -4 },
              { 42118, 10, -4 },
              { 40264, 10, -4 },
              { 70109, 10, -4 },
              { 62019, 10, -4 },
              { 70679, 10, -4 },
              { 53359, 10, -4 },
              { 70679, 10, -4 },
              { 53359, 10, -4 },
              { 62019, 10, -4 },
              { 57307, 10, -4 },
              { 70664, 10, -4 },
              { 55611, 10, -4 },
              { 21807, 10, -4 },
              { 71405, 10, -4 },
              { 2, 10, 0 },
              { 45763, 10, -4 },
              { 37103, 10, -4 },
              { 38474, 10, -4 },
              { 346, 10, -2 },
              { 42785, 10, -4 },
              { 45928, 10, -4 },
              { 76006, 10, -4 },
              { 76049, 10, -4 },
              { 4799, 10, -3 },
              { 76049, 10, -4 },
              { 4799, 10, -3 }
            },
            y {
              { -47385, 10, -4 },
              { -1507, 10, -4 },
              { 20617, 10, -4 },
              { 3199, 10, -3 },
              { 41321, 10, -4 },
              { 8467, 10, -4 },
              { 37253, 10, -4 },
              { 18412, 10, -4 },
              { 16094, 10, -4 },
              { 25229, 10, -4 },
              { 15048, 10, -4 },
              { 8003, 10, -4 },
              { 33889, 10, -4 },
              { 6388, 10, -4 },
              { 27308, 10, -4 },
              { 2248, 10, -3 },
              { 8003, 10, -4 },
              { -7385, 10, -4 },
              { 39767, 10, -4 },
              { -2748, 10, -4 },
              { -1507, 10, -4 },
              { -17385, 10, -4 },
              { -22385, 10, -4 },
              { -22385, 10, -4 },
              { -32385, 10, -4 },
              { -32385, 10, -4 },
              { -37385, 10, -4 },
              { 16742, 10, -4 },
              { 13019, 10, -4 },
              { 47385, 10, -4 },
              { 4318, 10, -4 },
              { 40353, 10, -4 },
              { 21512, 10, -4 },
              { 44783, 10, -4 },
              { 43411, 10, -4 },
              { 34751, 10, -4 },
              { -5269, 10, -4 },
              { -8412, 10, -4 },
              { -226, 10, -4 },
              { -3423, 10, -4 },
              { -19285, 10, -4 },
              { -19285, 10, -4 },
              { -35485, 10, -4 },
              { -35485, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                6,
                6,
                7,
                8,
                10,
                10,
                11,
                11,
                12,
                17,
                18,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                12,
                18,
                7,
                13,
                8,
                14,
                15,
                16,
                13,
                15,
                14,
                16,
                17,
                21,
                21,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 672, 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 4
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07BB1000000000000000000000000000001220400003000
0000000000000001C000001F00180000000D0C8198083204806204408802A55250008208002420
021AA8010608C80C263284B51A823920A4D01108A9C7BFCBF08E00000000000000000000000000
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-[[5-(4-fluorophenyl)-2-furyl]-(3-methyl-5-oxo-1,2-dihydr
opyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-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 "4-[[5-(4-fluorophenyl)-2-furanyl]-(3-methyl-5-oxo-1,2-dihy
dropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-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-[[5-(4-fluorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihy
dropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-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 "4-[[5-(4-fluorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihy
dropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-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 "4-[[5-(4-fluorophenyl)furan-2-yl]-(3-methyl-5-oxidanyliden
e-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-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 "4-[[5-(4-fluorophenyl)-2-furyl]-(3-keto-5-methyl-3-pyrazol
in-4-yl)methyl]-5-methyl-3-pyrazolin-3-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/C19H17FN4O3/c1-9-15(18(25)23-21-9)17(16-10(2)22-2
4-19(16)26)14-8-7-13(27-14)11-3-5-12(20)6-4-11/h3-8,17H,1-2H3,(H2,21,23,25)(H2
,22,24,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IACRSNRLSUSVQH-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 { 25, 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 "368.12846858"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H17FN4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "368.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC=C(C=C3)F)C4=C(NNC4=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC=C(C=C3)F)C4=C(NNC4=O)C"
      },
      {
        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 { 954, 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 "368.12846858"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}