PC-Compounds ::= {
  {
    id {
      id cid 60001391
    },
    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 {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23
      },
      aid2 {
        14,
        16,
        20,
        22,
        24,
        17,
        18,
        16,
        18,
        33,
        17,
        34,
        35,
        10,
        11,
        25,
        26,
        12,
        27,
        28,
        13,
        29,
        30,
        14,
        15,
        14,
        31,
        32,
        16,
        17,
        19,
        20,
        21,
        23,
        22,
        36,
        24,
        24,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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 {
              { 46783, 10, -4 },
              { 77619, 10, -4 },
              { 97619, 10, -4 },
              { 107619, 10, -4 },
              { 59674, 10, -4 },
              { 62619, 10, -4 },
              { 62619, 10, -4 },
              { 43211, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 97619, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 65719, 10, -4 },
              { 45137, 10, -4 },
              { 37144, 10, -4 },
              { 79519, 10, -4 },
              { 95719, 10, -4 }
            },
            y {
              { -10501, 10, -4 },
              { -28435, 10, -4 },
              { 6206, 10, -4 },
              { -11114, 10, -4 },
              { 17161, 10, -4 },
              { -19774, 10, -4 },
              { -2454, 10, -4 },
              { 22542, 10, -4 },
              { 2546, 10, -4 },
              { 7546, 10, -4 },
              { -7454, 10, -4 },
              { 2546, 10, -4 },
              { -12454, 10, -4 },
              { -7454, 10, -4 },
              { 5593, 10, -4 },
              { -2454, 10, -4 },
              { 15098, 10, -4 },
              { -11114, 10, -4 },
              { -11114, 10, -4 },
              { -19774, 10, -4 },
              { -2454, 10, -4 },
              { -2454, 10, -4 },
              { -19774, 10, -4 },
              { -11114, 10, -4 },
              { 8372, 10, -4 },
              { 1469, 10, -4 },
              { 12296, 10, -4 },
              { 12296, 10, -4 },
              { -6377, 10, -4 },
              { -1328, 10, -3 },
              { -17204, 10, -4 },
              { -17204, 10, -4 },
              { 2915, 10, -4 },
              { 28435, 10, -4 },
              { 21263, 10, -4 },
              { 2915, 10, -4 },
              { -25144, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                12,
                12,
                15,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                14,
                16,
                14,
                15,
                16,
                20,
                21,
                23,
                22,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 51, 10, 1 }
      },
      {
        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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07B31804000000000000000000000000001200000003060
0000000000004801C000001F04100000000C0081D808308182C000088C02215250008300806508
190088110044C808203AE0D491842188608400E8C9C71888C08E80000000000000000000000000
080000000000000000'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 "2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydrobenzot
hiophene-3-carboxamide"
      },
      {
        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 "2-[[oxo-(2,4,5-trifluorophenyl)methyl]amino]-4,5,6,7-tetra
hydro-1-benzothiophene-3-carboxamide"
      },
      {
        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 "2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-ben
zothiophene-3-carboxamide"
      },
      {
        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 "2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-ben
zothiophene-3-carboxamide"
      },
      {
        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 "2-[[2,4,5-tris(fluoranyl)phenyl]carbonylamino]-4,5,6,7-tet
rahydro-1-benzothiophene-3-carboxamide"
      },
      {
        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 "2-[(2,4,5-trifluorobenzoyl)amino]-4,5,6,7-tetrahydrobenzot
hiophene-3-carboxamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H13F3N2O2S/c17-9-6-11(19)10(18)5-8(9)15(23)21-
16-13(14(20)22)7-3-1-2-4-12(7)24-16/h5-6H,1-4H2,(H2,20,22)(H,21,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WSHXJVBIONMARP-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 "354.06498332"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H13F3N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "354.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC(=C(C=C3F)F)F)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC(=C(C=C3F)F)F)C(=O)N"
      },
      {
        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 { 1, 10, 2 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "354.06498332"
      }
    },
    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
    }
  }
}