PC-Compounds ::= {
  {
    id {
      id cid 15338085
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25
      },
      aid2 {
        24,
        11,
        8,
        11,
        14,
        5,
        7,
        15,
        10,
        7,
        8,
        10,
        9,
        26,
        27,
        12,
        13,
        28,
        11,
        29,
        30,
        31,
        32,
        33,
        34,
        16,
        17,
        18,
        19,
        22,
        35,
        23,
        36,
        20,
        37,
        21,
        38,
        24,
        39,
        24,
        40,
        25,
        41,
        25,
        42,
        43
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 120687, 10, -4 },
              { 5273, 10, -3 },
              { 5, 10, 0 },
              { 80687, 10, -4 },
              { 74809, 10, -4 },
              { 65298, 10, -4 },
              { 74809, 10, -4 },
              { 55836, 10, -4 },
              { 77899, 10, -4 },
              { 65298, 10, -4 },
              { 55836, 10, -4 },
              { 71208, 10, -4 },
              { 8768, 10, -3 },
              { 4, 10, 0 },
              { 90687, 10, -4 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 95687, 10, -4 },
              { 95687, 10, -4 },
              { 105687, 10, -4 },
              { 105687, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 110687, 10, -4 },
              { 2, 10, 0 },
              { 58346, 10, -4 },
              { 50462, 10, -4 },
              { 71834, 10, -4 },
              { 75815, 10, -4 },
              { 67059, 10, -4 },
              { 666, 10, -2 },
              { 8897, 10, -3 },
              { 93745, 10, -4 },
              { 86391, 10, -4 },
              { 381, 10, -2 },
              { 381, 10, -2 },
              { 92587, 10, -4 },
              { 92587, 10, -4 },
              { 108787, 10, -4 },
              { 108787, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 138, 10, -2 }
            },
            y {
              { -374, 10, -3 },
              { -21292, 10, -4 },
              { -374, 10, -3 },
              { -374, 10, -3 },
              { -1183, 10, -3 },
              { 126, 10, -3 },
              { 435, 10, -3 },
              { 4307, 10, -4 },
              { 13861, 10, -4 },
              { -874, 10, -3 },
              { -11787, 10, -4 },
              { 21292, 10, -4 },
              { 1594, 10, -3 },
              { -374, 10, -3 },
              { -374, 10, -3 },
              { 492, 10, -3 },
              { -124, 10, -2 },
              { 492, 10, -3 },
              { -124, 10, -2 },
              { 492, 10, -3 },
              { -124, 10, -2 },
              { 492, 10, -3 },
              { -124, 10, -2 },
              { -374, 10, -3 },
              { -374, 10, -3 },
              { 9977, 10, -4 },
              { 74, 10, -2 },
              { 12572, 10, -4 },
              { 25441, 10, -4 },
              { 259, 10, -2 },
              { 17144, 10, -4 },
              { 9876, 10, -4 },
              { 17229, 10, -4 },
              { 22004, 10, -4 },
              { 1029, 10, -3 },
              { -17769, 10, -4 },
              { 1029, 10, -3 },
              { -17769, 10, -4 },
              { 1029, 10, -3 },
              { -17769, 10, -4 },
              { 1029, 10, -3 },
              { -17769, 10, -4 },
              { -374, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                6,
                14,
                14,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                5,
                7,
                10,
                7,
                10,
                16,
                17,
                18,
                19,
                22,
                23,
                20,
                21,
                24,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 3
      },
      {
        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 '00000371E07B2100000000000000000000000000000162C000003060
0000000016000001D000001F00080000000D08C19E0C32C093080000AA03257254009204202702
00189821B864D8086072C0D5D194A508608E00C8C9071C08000E00000000000000000000000000
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 "2-(4-fluorophenyl)-3-isopropyl-5-phenyl-4H-pyrrolo[3,4-c]p
yrazol-6-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 "2-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-c
]pyrazol-6-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 "2-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4<I>H</I>-pyrrol
o[3,4-c]pyrazol-6-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 "2-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-c
]pyrazol-6-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 "2-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-c
]pyrazol-6-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 "2-(4-fluorophenyl)-3-isopropyl-5-phenyl-4H-pyrrolo[3,4-c]p
yrazol-6-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/C20H18FN3O/c1-13(2)19-17-12-23(15-6-4-3-5-7-15)20
(25)18(17)22-24(19)16-10-8-14(21)9-11-16/h3-11,13H,12H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LHCCIUMOAWWGDT-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 { 41, 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 "335.14339037"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H18FN3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "335.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C1=C2CN(C(=O)C2=NN1C3=CC=C(C=C3)F)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C1=C2CN(C(=O)C2=NN1C3=CC=C(C=C3)F)C4=CC=CC=C4"
      },
      {
        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 { 381, 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 "335.14339037"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}