PC-Compounds ::= {
  {
    id {
      id cid 49778540
    },
    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,
        46,
        47,
        48
      },
      element {
        s,
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        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,
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31
      },
      aid2 {
        18,
        19,
        7,
        8,
        13,
        23,
        32,
        32,
        32,
        29,
        32,
        11,
        17,
        19,
        15,
        18,
        37,
        18,
        19,
        24,
        47,
        48,
        15,
        16,
        33,
        34,
        35,
        36,
        21,
        22,
        20,
        24,
        27,
        28,
        25,
        38,
        26,
        39,
        25,
        26,
        40,
        41,
        42,
        29,
        43,
        30,
        44,
        31,
        31,
        45,
        46
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 77368, 10, -4 },
              { 128246, 10, -4 },
              { 26399, 10, -4 },
              { 2, 10, 0 },
              { 3901, 10, -3 },
              { 32612, 10, -4 },
              { 136906, 10, -4 },
              { 119586, 10, -4 },
              { 67857, 10, -4 },
              { 93246, 10, -4 },
              { 77368, 10, -4 },
              { 58395, 10, -4 },
              { 133246, 10, -4 },
              { 108246, 10, -4 },
              { 98246, 10, -4 },
              { 113246, 10, -4 },
              { 58395, 10, -4 },
              { 83246, 10, -4 },
              { 67857, 10, -4 },
              { 55289, 10, -4 },
              { 123246, 10, -4 },
              { 108246, 10, -4 },
              { 123246, 10, -4 },
              { 52559, 10, -4 },
              { 128246, 10, -4 },
              { 113246, 10, -4 },
              { 45504, 10, -4 },
              { 61967, 10, -4 },
              { 42397, 10, -4 },
              { 5886, 10, -3 },
              { 49075, 10, -4 },
              { 29505, 10, -4 },
              { 114072, 10, -4 },
              { 107169, 10, -4 },
              { 9242, 10, -3 },
              { 99322, 10, -4 },
              { 96346, 10, -4 },
              { 126346, 10, -4 },
              { 102046, 10, -4 },
              { 46359, 10, -4 },
              { 134446, 10, -4 },
              { 110146, 10, -4 },
              { 41363, 10, -4 },
              { 68034, 10, -4 },
              { 63001, 10, -4 },
              { 47149, 10, -4 },
              { 139446, 10, -4 },
              { 130146, 10, -4 }
            },
            y {
              { -4521, 10, -4 },
              { -39732, 10, -4 },
              { 53762, 10, -4 },
              { 4115, 10, -3 },
              { 47363, 10, -4 },
              { 34751, 10, -4 },
              { -34732, 10, -4 },
              { -44732, 10, -4 },
              { 8569, 10, -4 },
              { 3569, 10, -4 },
              { 11659, 10, -4 },
              { -4478, 10, -4 },
              { -48392, 10, -4 },
              { -5091, 10, -4 },
              { -5091, 10, -4 },
              { -13751, 10, -4 },
              { 11616, 10, -4 },
              { 3569, 10, -4 },
              { -1431, 10, -4 },
              { 21122, 10, -4 },
              { -13751, 10, -4 },
              { -22412, 10, -4 },
              { -31072, 10, -4 },
              { 3569, 10, -4 },
              { -22412, 10, -4 },
              { -31072, 10, -4 },
              { 23184, 10, -4 },
              { 28565, 10, -4 },
              { 32689, 10, -4 },
              { 3807, 10, -3 },
              { 40132, 10, -4 },
              { 44256, 10, -4 },
              { -2971, 10, -4 },
              { 1015, 10, -4 },
              { -7212, 10, -4 },
              { -11197, 10, -4 },
              { 8939, 10, -4 },
              { -8382, 10, -4 },
              { -22412, 10, -4 },
              { 3569, 10, -4 },
              { -22412, 10, -4 },
              { -36441, 10, -4 },
              { 18569, 10, -4 },
              { 27286, 10, -4 },
              { 42685, 10, -4 },
              { 46025, 10, -4 },
              { -48392, 10, -4 },
              { -53762, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                9,
                9,
                9,
                11,
                12,
                12,
                16,
                16,
                17,
                20,
                20,
                21,
                22,
                23,
                23,
                27,
                28,
                29,
                30
              },
              aid2 {
                18,
                19,
                11,
                17,
                19,
                18,
                19,
                24,
                21,
                22,
                24,
                27,
                28,
                25,
                26,
                25,
                26,
                29,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 731, 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 "2021.10.14"
        },
        value ival 11
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 7
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07BB180600000000000000000000000000162C000003060
0000000016000001F400001F04184000000C0CC1DE143D9796C8140AA60334676470D2DC3F7132
A91DD8B83E7C988C6EA2C4B91B94B0287CD81348E827B0D0B20E10000100000000002000020000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]
thiadiazol-2-yl]amino]ethyl]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[2-[[5-[3-(trifluoromethoxy)phenyl]-2-imidazo[2,1-b][1,3
,4]thiadiazolyl]amino]ethyl]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]
thiadiazol-2-yl]amino]ethyl]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]
thiadiazol-2-yl]amino]ethyl]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[2-[[5-[3-(trifluoromethyloxy)phenyl]imidazo[2,1-b][1,3,
4]thiadiazol-2-yl]amino]ethyl]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[2-[[5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]
thiadiazol-2-yl]amino]ethyl]benzenesulfonamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H16F3N5O3S2/c20-19(21,22)30-14-3-1-2-13(10-14)
16-11-25-18-27(16)26-17(31-18)24-9-8-12-4-6-15(7-5-12)32(23,28)29/h1-7,10-11H,
8-9H2,(H,24,26)(H2,23,28,29)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FELMWJJDHOMIKH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 45, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "483.06466622"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H16F3N5O3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "483.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC(=C1)OC(F)(F)F)C2=CN=C3N2N=C(S3)NCCC4=CC=C(C=C4)S
(=O)(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC(=C1)OC(F)(F)F)C2=CN=C3N2N=C(S3)NCCC4=CC=C(C=C4)S
(=O)(=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 "2021.10.14"
        },
        value fval { 148, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "483.06466622"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}