PC-Compounds ::= {
  {
    id {
      id cid 3563955
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        22
      },
      aid2 {
        21,
        9,
        12,
        10,
        11,
        12,
        15,
        6,
        10,
        11,
        23,
        10,
        13,
        14,
        11,
        24,
        25,
        16,
        19,
        26,
        20,
        27,
        17,
        22,
        18,
        23,
        18,
        28,
        29,
        21,
        30,
        21,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        triple,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2181, 10, -3 },
              { 57567, 10, -4 },
              { 47861, 10, -4 },
              { 74888, 10, -4 },
              { 3308, 10, -3 },
              { 39771, 10, -4 },
              { 48907, 10, -4 },
              { 34013, 10, -4 },
              { 57567, 10, -4 },
              { 3808, 10, -3 },
              { 48907, 10, -4 },
              { 66227, 10, -4 },
              { 24067, 10, -4 },
              { 3989, 10, -3 },
              { 83548, 10, -4 },
              { 66227, 10, -4 },
              { 83548, 10, -4 },
              { 74888, 10, -4 },
              { 2, 10, 0 },
              { 35823, 10, -4 },
              { 25878, 10, -4 },
              { 92208, 10, -4 },
              { 57567, 10, -4 },
              { 59688, 10, -4 },
              { 63673, 10, -4 },
              { 20423, 10, -4 },
              { 46056, 10, -4 },
              { 88917, 10, -4 },
              { 74888, 10, -4 },
              { 13834, 10, -4 },
              { 39467, 10, -4 },
              { 89108, 10, -4 },
              { 97577, 10, -4 },
              { 95308, 10, -4 }
            },
            y {
              { -44283, 10, -4 },
              { 19283, 10, -4 },
              { -5662, 10, -4 },
              { 19283, 10, -4 },
              { 919, 10, -4 },
              { 835, 10, -3 },
              { 44283, 10, -4 },
              { -16877, 10, -4 },
              { 9283, 10, -4 },
              { -7741, 10, -4 },
              { 4283, 10, -4 },
              { 24283, 10, -4 },
              { -17922, 10, -4 },
              { -24967, 10, -4 },
              { 24283, 10, -4 },
              { 34283, 10, -4 },
              { 34283, 10, -4 },
              { 39283, 10, -4 },
              { -27058, 10, -4 },
              { -34102, 10, -4 },
              { -35148, 10, -4 },
              { 19283, 10, -4 },
              { 39283, 10, -4 },
              { 3457, 10, -4 },
              { 1036, 10, -3 },
              { -12906, 10, -4 },
              { -24319, 10, -4 },
              { 37383, 10, -4 },
              { 45483, 10, -4 },
              { -27706, 10, -4 },
              { -39118, 10, -4 },
              { 13914, 10, -4 },
              { 16183, 10, -4 },
              { 24652, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                8,
                8,
                12,
                13,
                14,
                15,
                16,
                17,
                19,
                20
              },
              aid2 {
                10,
                11,
                12,
                15,
                6,
                10,
                11,
                13,
                14,
                16,
                19,
                20,
                17,
                18,
                18,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 437, 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 6
      },
      {
        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 4
      },
      {
        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 '00000371C07BA0004400000000000000000000000001600000003C40
0000000000000001F000001E06080000000C0A85DE20B28192081448BA0725725400B2D0206D0F
301A9831306ED808A6F2E1B7998E310864C801E8E98F98C8208E04000000000000000800000000
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 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl
]-6-methyl-pyridine-3-carbonitrile"
      },
      {
        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 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylthio]-6-
methyl-3-pyridinecarbonitrile"
      },
      {
        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 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl
]-6-methylpyridine-3-carbonitrile"
      },
      {
        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 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl
]-6-methylpyridine-3-carbonitrile"
      },
      {
        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 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl
]-6-methyl-pyridine-3-carbonitrile"
      },
      {
        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 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylthio]-6-
methyl-nicotinonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H11ClN4OS/c1-10-2-3-12(8-18)16(19-10)23-9-14-2
0-21-15(22-14)11-4-6-13(17)7-5-11/h2-7H,9H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FBIGHKWHILDJQV-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 { 35, 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 "342.0342099"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H11ClN4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "342.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC(=C(C=C1)C#N)SCC2=NN=C(O2)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC(=C(C=C1)C#N)SCC2=NN=C(O2)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 101, 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 "342.0342099"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}