PC-Compounds ::= {
  {
    id {
      id cid 653662
    },
    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,
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        4,
        5,
        6,
        15,
        20,
        26,
        8,
        14,
        12,
        13,
        14,
        17,
        17,
        10,
        11,
        14,
        27,
        12,
        28,
        29,
        13,
        30,
        31,
        32,
        33,
        34,
        35,
        16,
        36,
        37,
        18,
        19,
        20,
        21,
        38,
        22,
        39,
        24,
        23,
        40,
        23,
        41,
        42,
        25,
        43,
        26,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 43968, 10, -4 },
              { 2309, 10, -3 },
              { 52058, 10, -4 },
              { 53968, 10, -4 },
              { 33968, 10, -4 },
              { 43968, 10, -4 },
              { 35878, 10, -4 },
              { 48968, 10, -4 },
              { 43968, 10, -4 },
              { 35308, 10, -4 },
              { 52628, 10, -4 },
              { 35308, 10, -4 },
              { 52628, 10, -4 },
              { 43968, 10, -4 },
              { 43968, 10, -4 },
              { 52628, 10, -4 },
              { 38968, 10, -4 },
              { 52628, 10, -4 },
              { 61288, 10, -4 },
              { 3309, 10, -3 },
              { 61288, 10, -4 },
              { 69949, 10, -4 },
              { 69949, 10, -4 },
              { 3618, 10, -3 },
              { 2809, 10, -3 },
              { 2, 10, 0 },
              { 49337, 10, -4 },
              { 33187, 10, -4 },
              { 29202, 10, -4 },
              { 58734, 10, -4 },
              { 54749, 10, -4 },
              { 29202, 10, -4 },
              { 33187, 10, -4 },
              { 54749, 10, -4 },
              { 58734, 10, -4 },
              { 37862, 10, -4 },
              { 41848, 10, -4 },
              { 47259, 10, -4 },
              { 61288, 10, -4 },
              { 61288, 10, -4 },
              { 75318, 10, -4 },
              { 75318, 10, -4 },
              { 42077, 10, -4 },
              { 2809, 10, -3 },
              { 14103, 10, -4 }
            },
            y {
              { -24434, 10, -4 },
              { 39045, 10, -4 },
              { 21444, 10, -4 },
              { -24434, 10, -4 },
              { -24434, 10, -4 },
              { -14434, 10, -4 },
              { 21444, 10, -4 },
              { 30955, 10, -4 },
              { 5566, 10, -4 },
              { 566, 10, -4 },
              { 566, 10, -4 },
              { -9434, 10, -4 },
              { -9434, 10, -4 },
              { 15566, 10, -4 },
              { -34434, 10, -4 },
              { -39434, 10, -4 },
              { 30955, 10, -4 },
              { -49434, 10, -4 },
              { -34434, 10, -4 },
              { 39045, 10, -4 },
              { -54434, 10, -4 },
              { -39434, 10, -4 },
              { -49434, 10, -4 },
              { 48556, 10, -4 },
              { 54434, 10, -4 },
              { 48556, 10, -4 },
              { 8666, 10, -4 },
              { 6393, 10, -4 },
              { -51, 10, -3 },
              { -51, 10, -3 },
              { 6393, 10, -4 },
              { -8357, 10, -4 },
              { -1526, 10, -3 },
              { -1526, 10, -3 },
              { -8357, 10, -4 },
              { -33357, 10, -4 },
              { -4026, 10, -3 },
              { -52534, 10, -4 },
              { -28234, 10, -4 },
              { -60634, 10, -4 },
              { -36334, 10, -4 },
              { -52534, 10, -4 },
              { 50472, 10, -4 },
              { 60634, 10, -4 },
              { 50472, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                7,
                7,
                8,
                16,
                16,
                18,
                19,
                20,
                21,
                22,
                24,
                25
              },
              aid2 {
                20,
                26,
                8,
                14,
                14,
                17,
                17,
                18,
                19,
                21,
                22,
                24,
                23,
                23,
                25,
                26
              }
            }
          }
        }
      }
    },
    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 { 555, 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 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B30006000000000000000000000000001624000003C40
0000000000000001F000001E04044000000D00C5DB04B1118618100AAD0223723670C380892008
B06988393804988828B2A09911842008648502A888073480000E00000000000000000000000000
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 "5-(1-benzylsulfonyl-4-piperidyl)-3-(2-thienyl)-1,2,4-oxadi
azole"
      },
      {
        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 "5-[1-(phenylmethyl)sulfonyl-4-piperidinyl]-3-thiophen-2-yl
-1,2,4-oxadiazole"
      },
      {
        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 "5-(1-benzylsulfonylpiperidin-4-yl)-3-thiophen-2-yl-1,2,4-o
xadiazole"
      },
      {
        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 "5-(1-benzylsulfonylpiperidin-4-yl)-3-thiophen-2-yl-1,2,4-o
xadiazole"
      },
      {
        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 "5-[1-(phenylmethyl)sulfonylpiperidin-4-yl]-3-thiophen-2-yl
-1,2,4-oxadiazole"
      },
      {
        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 "5-(1-benzylsulfonyl-4-piperidyl)-3-(2-thienyl)-1,2,4-oxadi
azole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H19N3O3S2/c22-26(23,13-14-5-2-1-3-6-14)21-10-8
-15(9-11-21)18-19-17(20-24-18)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CACGICJDAQUQPD-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 { 29, 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 "389.08678382"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H19N3O3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1C2=NC(=NO2)C3=CC=CS3)S(=O)(=O)CC4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1C2=NC(=NO2)C3=CC=CS3)S(=O)(=O)CC4=CC=CC=C4"
      },
      {
        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 { 113, 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 "389.08678382"
      }
    },
    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
    }
  }
}