PC-Compounds ::= {
  {
    id {
      id cid 57525851
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        32,
        32,
        32
      },
      aid2 {
        27,
        31,
        31,
        31,
        11,
        37,
        14,
        19,
        31,
        30,
        32,
        13,
        14,
        16,
        23,
        27,
        12,
        14,
        15,
        13,
        17,
        18,
        22,
        23,
        20,
        33,
        34,
        19,
        35,
        21,
        36,
        21,
        24,
        25,
        38,
        26,
        39,
        40,
        28,
        41,
        29,
        42,
        27,
        43,
        30,
        44,
        30,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 5,
        top 12,
        bottom 14,
        below 15,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 105165, 10, -4 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 6969, 10, -3 },
              { 886, 10, -2 },
              { 3732, 10, -3 },
              { 49156, 10, -4 },
              { 72764, 10, -4 },
              { 98092, 10, -4 },
              { 72764, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 786, 10, -2 },
              { 80864, 10, -4 },
              { 7587, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 69192, 10, -4 },
              { 45981, 10, -4 },
              { 79836, 10, -4 },
              { 89992, 10, -4 },
              { 72298, 10, -4 },
              { 59407, 10, -4 },
              { 87936, 10, -4 },
              { 97064, 10, -4 },
              { 6562, 10, -3 },
              { 52728, 10, -4 },
              { 55835, 10, -4 },
              { 2866, 10, -3 },
              { 52263, 10, -4 },
              { 79696, 10, -4 },
              { 81339, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63628, 10, -4 },
              { 40611, 10, -4 },
              { 74176, 10, -4 },
              { 9063, 10, -3 },
              { 78365, 10, -4 },
              { 5748, 10, -3 },
              { 87299, 10, -4 },
              { 67546, 10, -4 },
              { 46661, 10, -4 },
              { 4637, 10, -3 },
              { 54189, 10, -4 },
              { 58156, 10, -4 }
            },
            y {
              { 44166, 10, -4 },
              { 12664, 10, -4 },
              { 26324, 10, -4 },
              { 9003, 10, -4 },
              { 30227, 10, -4 },
              { 12664, 10, -4 },
              { 22664, 10, -4 },
              { -34661, 10, -4 },
              { 4616, 10, -4 },
              { 28355, 10, -4 },
              { 20711, 10, -4 },
              { 17664, 10, -4 },
              { 7664, 10, -4 },
              { 12664, 10, -4 },
              { 26575, 10, -4 },
              { -4889, 10, -4 },
              { 22664, 10, -4 },
              { 2664, 10, -4 },
              { 17664, 10, -4 },
              { -12332, 10, -4 },
              { 7664, 10, -4 },
              { 36522, 10, -4 },
              { 22492, 10, -4 },
              { -21837, 10, -4 },
              { -1027, 10, -3 },
              { 42386, 10, -4 },
              { 38302, 10, -4 },
              { -2928, 10, -3 },
              { -17713, 10, -4 },
              { -27218, 10, -4 },
              { 17664, 10, -4 },
              { -44166, 10, -4 },
              { -9768, 10, -4 },
              { -1969, 10, -4 },
              { 28864, 10, -4 },
              { -3536, 10, -4 },
              { 31526, 10, -4 },
              { 4564, 10, -4 },
              { 39053, 10, -4 },
              { 16324, 10, -4 },
              { -23116, 10, -4 },
              { -4377, 10, -4 },
              { 48553, 10, -4 },
              { -35173, 10, -4 },
              { -16434, 10, -4 },
              { -46092, 10, -4 },
              { -5006, 10, -3 },
              { -4224, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                12,
                12,
                13,
                15,
                15,
                17,
                18,
                19,
                20,
                20,
                22,
                24,
                25,
                26,
                28,
                29
              },
              aid2 {
                23,
                27,
                5,
                13,
                17,
                18,
                22,
                23,
                19,
                21,
                21,
                24,
                25,
                26,
                28,
                29,
                27,
                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 { 673, 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 9
      },
      {
        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 '00000371E07B39C00000000000000000000000000001600000003C60
8000000000005801D000001F00000800000C4CC19A1E3EC693081600A802357754028288203122
2008D8217E6C980E26F2C4B59B84702866C611D8F807FCDCF2CEA0400100000200004080020000
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 "3-(6-fluoro-3-pyridyl)-3-hydroxy-1-[(4-methoxyphenyl)methy
l]-5-(trifluoromethoxy)indolin-2-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 "3-(6-fluoro-3-pyridinyl)-3-hydroxy-1-[(4-methoxyphenyl)met
hyl]-5-(trifluoromethoxy)-2-indolone"
      },
      {
        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 "3-(6-fluoropyridin-3-yl)-3-hydroxy-1-[(4-methoxyphenyl)met
hyl]-5-(trifluoromethoxy)indol-2-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 "3-(6-fluoropyridin-3-yl)-3-hydroxy-1-[(4-methoxyphenyl)met
hyl]-5-(trifluoromethoxy)indol-2-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 "3-(6-fluoranylpyridin-3-yl)-1-[(4-methoxyphenyl)methyl]-3-
oxidanyl-5-(trifluoromethyloxy)indol-2-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 "3-(6-fluoro-3-pyridyl)-3-hydroxy-1-p-anisyl-5-(trifluorome
thoxy)oxindole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H16F4N2O4/c1-31-15-5-2-13(3-6-15)12-28-18-8-7-
16(32-22(24,25)26)10-17(18)21(30,20(28)29)14-4-9-19(23)27-11-14/h2-11,30H,12H2
,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SYTJEKSQLXHQLF-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 { 39, 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 "448.10461964"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H16F4N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "448.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(C2=O)(C4=CN=C(
C=C4)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(C2=O)(C4=CN=C(
C=C4)F)O"
      },
      {
        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 { 719, 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 "448.10461964"
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}