PC-Compounds ::= {
  {
    id {
      id cid 49795407
    },
    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 {
        cl,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        25,
        18,
        21,
        22,
        22,
        22,
        23,
        11,
        35,
        36,
        14,
        21,
        21,
        23,
        40,
        23,
        24,
        41,
        12,
        14,
        30,
        13,
        31,
        32,
        15,
        16,
        18,
        19,
        33,
        20,
        34,
        19,
        20,
        22,
        37,
        38,
        39,
        25,
        26,
        27,
        28,
        42,
        29,
        43,
        29,
        44,
        45
      },
      order {
        single,
        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,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 7,
        top 12,
        bottom 14,
        below 30,
        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 {
              { 2, 10, 0 },
              { 49444, 10, -4 },
              { 53104, 10, -4 },
              { 63104, 10, -4 },
              { 43104, 10, -4 },
              { 47579, 10, -4 },
              { 35784, 10, -4 },
              { 36354, 10, -4 },
              { 33566, 10, -4 },
              { 31756, 10, -4 },
              { 44444, 10, -4 },
              { 53104, 10, -4 },
              { 53104, 10, -4 },
              { 44444, 10, -4 },
              { 44444, 10, -4 },
              { 61765, 10, -4 },
              { 53104, 10, -4 },
              { 52534, 10, -4 },
              { 44444, 10, -4 },
              { 61765, 10, -4 },
              { 39444, 10, -4 },
              { 53104, 10, -4 },
              { 37634, 10, -4 },
              { 35823, 10, -4 },
              { 29945, 10, -4 },
              { 45768, 10, -4 },
              { 34013, 10, -4 },
              { 49836, 10, -4 },
              { 43958, 10, -4 },
              { 44444, 10, -4 },
              { 55225, 10, -4 },
              { 5921, 10, -3 },
              { 39075, 10, -4 },
              { 67134, 10, -4 },
              { 30414, 10, -4 },
              { 35784, 10, -4 },
              { 58431, 10, -4 },
              { 39075, 10, -4 },
              { 67134, 10, -4 },
              { 274, 10, -2 },
              { 2559, 10, -3 },
              { 49413, 10, -4 },
              { 30368, 10, -4 },
              { 56002, 10, -4 },
              { 4648, 10, -3 }
            },
            y {
              { -55329, 10, -4 },
              { -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 },
              { -56374, 10, -4 },
              { -4933, 10, -3 },
              { -6551, 10, -3 },
              { -58465, 10, -4 },
              { -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 },
              { -70526, 10, -4 },
              { -59113, 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 {
                2,
                2,
                8,
                8,
                11,
                13,
                13,
                14,
                15,
                16,
                17,
                17,
                24,
                24,
                25,
                26,
                27,
                28
              },
              aid2 {
                18,
                21,
                14,
                21,
                7,
                15,
                16,
                18,
                19,
                20,
                19,
                20,
                25,
                26,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 548, 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 '00000371E07BA1804400000000000000000000000001600000003060
0000000000000001D000001F06100000000C2AC55E34B1D192C81008AC032462740082F0A9610F
39098894306688886022E19391D4200868950248C8271080C00E40000000000000108000000000
000020000000000000'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-(2-chlorophenyl)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-(2-chlorophenyl)urea"
      },
      {
        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-(2-chlorophenyl)urea"
      },
      {
        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-(2-chlorophenyl)urea"
      },
      {
        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-(2-chlorophenyl)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-(2-chlorophenyl)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/C19H16ClF3N4OS/c20-13-3-1-2-4-15(13)25-17(28)27-1
8-26-16(10-29-18)14(24)9-11-5-7-12(8-6-11)19(21,22)23/h1-8,10,14H,9,24H2,(H2,2
5,26,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QNNNUFTUJNEHBA-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 { 42, 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 "440.0685445"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H16ClF3N4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "440.9"
      },
      {
        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
)Cl"
      },
      {
        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
)Cl"
      },
      {
        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 "440.0685445"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}