PC-Compounds ::= {
  {
    id {
      id cid 25110544
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        23,
        23,
        24,
        24
      },
      aid2 {
        15,
        21,
        22,
        22,
        22,
        18,
        35,
        25,
        36,
        10,
        15,
        28,
        13,
        15,
        26,
        14,
        16,
        13,
        18,
        20,
        14,
        17,
        22,
        21,
        27,
        19,
        29,
        19,
        26,
        23,
        30,
        24,
        31,
        32,
        25,
        33,
        25,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 71391, 10, -4 },
              { 45981, 10, -4 },
              { 55981, 10, -4 },
              { 35981, 10, -4 },
              { 66436, 10, -4 },
              { 3479, 10, -3 },
              { 63301, 10, -4 },
              { 55211, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 52423, 10, -4 },
              { 45981, 10, -4 },
              { 58301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 56491, 10, -4 },
              { 3732, 10, -3 },
              { 42478, 10, -4 },
              { 68301, 10, -4 },
              { 45981, 10, -4 },
              { 50613, 10, -4 },
              { 366, 10, -2 },
              { 40668, 10, -4 },
              { 2866, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 39956, 10, -4 },
              { 71946, 10, -4 },
              { 53135, 10, -4 },
              { 30434, 10, -4 },
              { 68958, 10, -4 },
              { 28624, 10, -4 }
            },
            y {
              { -7003, 10, -4 },
              { 48874, 10, -4 },
              { 38874, 10, -4 },
              { 38874, 10, -4 },
              { -34785, 10, -4 },
              { -48874, 10, -4 },
              { 8875, 10, -4 },
              { -7003, 10, -4 },
              { 33874, 10, -4 },
              { 13874, 10, -4 },
              { -24604, 10, -4 },
              { 28874, 10, -4 },
              { -16514, 10, -4 },
              { 23874, 10, -4 },
              { -1125, 10, -4 },
              { 8875, 10, -4 },
              { 23874, 10, -4 },
              { -3374, 10, -3 },
              { 13874, 10, -4 },
              { -23559, 10, -4 },
              { -16514, 10, -4 },
              { 38874, 10, -4 },
              { -4183, 10, -3 },
              { -31649, 10, -4 },
              { -40784, 10, -4 },
              { 28874, 10, -4 },
              { 26974, 10, -4 },
              { 11974, 10, -4 },
              { 2675, 10, -4 },
              { 10774, 10, -4 },
              { -17895, 10, -4 },
              { -2153, 10, -3 },
              { -47494, 10, -4 },
              { -31001, 10, -4 },
              { -40449, 10, -4 },
              { -48226, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                16,
                17,
                18,
                20,
                23,
                24
              },
              aid2 {
                15,
                21,
                13,
                15,
                14,
                16,
                18,
                20,
                14,
                17,
                21,
                19,
                19,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.08.04"
        },
        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 { 541, 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 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        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 '00000371C07B31804000000000000000000000000001600000003060
0000000000000001D000001F04100800000C0C85DE10B1D792C81208B40724626400A2F0A9612A
39098834366C9888A7A2E299938470086FD01748D82F90F0A70EA8000048001800005000009000
300000000000000000'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 "4-[[4-(2,4-dihydroxyphenyl)thiazol-2-yl]amino]-2-(trifluor
omethyl)benzonitrile"
      },
      {
        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 "4-[[4-(2,4-dihydroxyphenyl)-2-thiazolyl]amino]-2-(trifluor
omethyl)benzonitrile"
      },
      {
        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 "4-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-(tri
fluoromethyl)benzonitrile"
      },
      {
        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 "4-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-(tri
fluoromethyl)benzonitrile"
      },
      {
        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 "4-[[4-[2,4-bis(oxidanyl)phenyl]-1,3-thiazol-2-yl]amino]-2-
(trifluoromethyl)benzenecarbonitrile"
      },
      {
        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 "4-[[4-(2,4-dihydroxyphenyl)thiazol-2-yl]amino]-2-(trifluor
omethyl)benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H10F3N3O2S/c18-17(19,20)13-5-10(2-1-9(13)7-21)
22-16-23-14(8-26-16)12-4-3-11(24)6-15(12)25/h1-6,8,24-25H,(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KZWUKANMYHSJLO-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 { 44, 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 "377.04458223"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H10F3N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "377.3"
      },
      {
        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=C1NC2=NC(=CS2)C3=C(C=C(C=C3)O)O)C(F)(F)F)C#N"
      },
      {
        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=C1NC2=NC(=CS2)C3=C(C=C(C=C3)O)O)C(F)(F)F)C#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 { 117, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "377.04458223"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}