PC-Compounds ::= {
  {
    id {
      id cid 49790970
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        17,
        20,
        21,
        21,
        21,
        22,
        10,
        34,
        35,
        13,
        20,
        20,
        22,
        39,
        22,
        23,
        40,
        11,
        13,
        29,
        12,
        30,
        31,
        14,
        15,
        17,
        18,
        32,
        19,
        33,
        18,
        19,
        21,
        36,
        37,
        38,
        24,
        25,
        26,
        41,
        27,
        42,
        28,
        43,
        28,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 6,
        top 11,
        bottom 13,
        below 29,
        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
        },
        conformers {
          {
            x {
              { 43854, 10, -4 },
              { 47515, 10, -4 },
              { 57515, 10, -4 },
              { 37515, 10, -4 },
              { 41989, 10, -4 },
              { 30194, 10, -4 },
              { 30764, 10, -4 },
              { 27976, 10, -4 },
              { 26166, 10, -4 },
              { 38854, 10, -4 },
              { 47515, 10, -4 },
              { 47515, 10, -4 },
              { 38854, 10, -4 },
              { 38854, 10, -4 },
              { 56175, 10, -4 },
              { 47515, 10, -4 },
              { 46944, 10, -4 },
              { 38854, 10, -4 },
              { 56175, 10, -4 },
              { 33854, 10, -4 },
              { 47515, 10, -4 },
              { 32044, 10, -4 },
              { 30233, 10, -4 },
              { 40179, 10, -4 },
              { 24356, 10, -4 },
              { 44246, 10, -4 },
              { 28423, 10, -4 },
              { 38368, 10, -4 },
              { 38854, 10, -4 },
              { 49635, 10, -4 },
              { 5362, 10, -3 },
              { 33485, 10, -4 },
              { 61544, 10, -4 },
              { 24825, 10, -4 },
              { 30194, 10, -4 },
              { 52841, 10, -4 },
              { 33485, 10, -4 },
              { 61544, 10, -4 },
              { 2181, 10, -3 },
              { 2, 10, 0 },
              { 43823, 10, -4 },
              { 1819, 10, -3 },
              { 50412, 10, -4 },
              { 24779, 10, -4 },
              { 4089, 10, -3 }
            },
            y {
              { -13833, 10, -4 },
              { 66555, 10, -4 },
              { 56555, 10, -4 },
              { 56555, 10, -4 },
              { -32104, 10, -4 },
              { 16555, 10, -4 },
              { -4323, 10, -4 },
              { -21923, 10, -4 },
              { -39149, 10, -4 },
              { 11555, 10, -4 },
              { 16555, 10, -4 },
              { 26555, 10, -4 },
              { 1555, 10, -4 },
              { 31555, 10, -4 },
              { 31555, 10, -4 },
              { 46555, 10, -4 },
              { -4323, 10, -4 },
              { 41555, 10, -4 },
              { 41555, 10, -4 },
              { -13833, 10, -4 },
              { 56555, 10, -4 },
              { -31059, 10, -4 },
              { -48284, 10, -4 },
              { -4933, 10, -3 },
              { -56374, 10, -4 },
              { -58465, 10, -4 },
              { -6551, 10, -3 },
              { -66555, 10, -4 },
              { 17755, 10, -4 },
              { 10729, 10, -4 },
              { 17632, 10, -4 },
              { 28455, 10, -4 },
              { 28455, 10, -4 },
              { 13455, 10, -4 },
              { 22755, 10, -4 },
              { -2407, 10, -4 },
              { 44655, 10, -4 },
              { 44655, 10, -4 },
              { -21275, 10, -4 },
              { -38501, 10, -4 },
              { -44314, 10, -4 },
              { -55726, 10, -4 },
              { -59113, 10, -4 },
              { -70526, 10, -4 },
              { -72219, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                10,
                12,
                12,
                13,
                14,
                15,
                16,
                16,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                17,
                20,
                13,
                20,
                6,
                14,
                15,
                17,
                18,
                19,
                18,
                19,
                24,
                25,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 508, 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 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 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 '00000371E07BA1804000000000000000000000000001600000003060
0000000000000001D000001F04100000000C28C55E14B1D192C81008AC032462740082F0A9610A
39098894306488886022E0919194200868950248C8271080C00E40000000000000008000000000
000000000000000000'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-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]thiazol-2
-yl]-3-phenyl-urea"
      },
      {
        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-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-thiazo
lyl]-3-phenylurea"
      },
      {
        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-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thia
zol-2-yl]-3-phenylurea"
      },
      {
        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-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thia
zol-2-yl]-3-phenylurea"
      },
      {
        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-[4-[1-azanyl-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thi
azol-2-yl]-3-phenyl-urea"
      },
      {
        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-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]thiazol-2
-yl]-3-phenyl-urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H17F3N4OS/c20-19(21,22)13-8-6-12(7-9-13)10-15(
23)16-11-28-18(25-16)26-17(27)24-14-4-2-1-3-5-14/h1-9,11,15H,10,23H2,(H2,24,25
,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZETDECLQAQAOPV-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 { 36, 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 "406.10751684"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H17F3N4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "406.4"
      },
      {
        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)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)C(F)(F)F)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=C1)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)C(F)(F)F)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 { 108, 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 "406.10751684"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}