PC-Compounds ::= {
  {
    id {
      id cid 57525860
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        22,
        22,
        22,
        14,
        19,
        12,
        17,
        22,
        13,
        9,
        10,
        12,
        11,
        15,
        14,
        26,
        27,
        13,
        16,
        13,
        28,
        29,
        18,
        30,
        17,
        31,
        18,
        32,
        20,
        21,
        23,
        33,
        24,
        34,
        25,
        35,
        25,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
        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
        },
        conformers {
          {
            x {
              { 2366, 10, -3 },
              { 2, 10, 0 },
              { 3366, 10, -3 },
              { 88762, 10, -4 },
              { 886, 10, -2 },
              { 3732, 10, -3 },
              { 7587, 10, -3 },
              { 72764, 10, -4 },
              { 63301, 10, -4 },
              { 7587, 10, -3 },
              { 63301, 10, -4 },
              { 786, 10, -2 },
              { 72764, 10, -4 },
              { 85655, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 98547, 10, -4 },
              { 101653, 10, -4 },
              { 105225, 10, -4 },
              { 2866, 10, -3 },
              { 111439, 10, -4 },
              { 11501, 10, -3 },
              { 118117, 10, -4 },
              { 69732, 10, -4 },
              { 75664, 10, -4 },
              { 91793, 10, -4 },
              { 85861, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 97513, 10, -4 },
              { 103299, 10, -4 },
              { 113365, 10, -4 },
              { 119151, 10, -4 },
              { 124184, 10, -4 }
            },
            y {
              { 26259, 10, -4 },
              { 12598, 10, -4 },
              { 8938, 10, -4 },
              { -16521, 10, -4 },
              { 12598, 10, -4 },
              { 22598, 10, -4 },
              { 30151, 10, -4 },
              { 4551, 10, -4 },
              { 7598, 10, -4 },
              { -4954, 10, -4 },
              { 17598, 10, -4 },
              { 12598, 10, -4 },
              { 20646, 10, -4 },
              { -7016, 10, -4 },
              { 2598, 10, -4 },
              { 22598, 10, -4 },
              { 17598, 10, -4 },
              { 7598, 10, -4 },
              { -18584, 10, -4 },
              { -28089, 10, -4 },
              { -11141, 10, -4 },
              { 17598, 10, -4 },
              { -30151, 10, -4 },
              { -13203, 10, -4 },
              { -22708, 10, -4 },
              { -5828, 10, -4 },
              { -11151, 10, -4 },
              { -6143, 10, -4 },
              { -82, 10, -3 },
              { -3602, 10, -4 },
              { 28798, 10, -4 },
              { 4498, 10, -4 },
              { -32704, 10, -4 },
              { -5247, 10, -4 },
              { -36044, 10, -4 },
              { -8588, 10, -4 },
              { -23986, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                11,
                15,
                16,
                17,
                19,
                19,
                20,
                21,
                23,
                24
              },
              aid2 {
                11,
                15,
                16,
                18,
                17,
                18,
                20,
                21,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 505, 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 7
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07A39800000000000000000000000000001600000003060
00000000000058014000001F00000000000C0CE1981630C6830004008802A55250008208002522
000888018E6CC80E263AC4B5BB8739A8E4C611D8E9C7BEDCB2CE00400100000200000080020000
040000000000000000'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 "1-(2-phenoxyethyl)-5-(trifluoromethoxy)indoline-2,3-dione"
      },
      {
        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 "1-(2-phenoxyethyl)-5-(trifluoromethoxy)indole-2,3-dione"
      },
      {
        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 "1-(2-phenoxyethyl)-5-(trifluoromethoxy)indole-2,3-dione"
      },
      {
        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 "1-(2-phenoxyethyl)-5-(trifluoromethoxy)indole-2,3-dione"
      },
      {
        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 "1-(2-phenoxyethyl)-5-(trifluoromethyloxy)indole-2,3-dione"
      },
      {
        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 "1-(2-phenoxyethyl)-5-(trifluoromethoxy)isatin"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H12F3NO4/c18-17(19,20)25-12-6-7-14-13(10-12)15
(22)16(23)21(14)8-9-24-11-4-2-1-3-5-11/h1-7,10H,8-9H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LSQVHDRSPDDZCD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 37, 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 "351.07184235"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H12F3NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "351.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 558, 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 "351.07184235"
      }
    },
    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
    }
  }
}