PC-Compounds ::= {
  {
    id {
      id cid 55759351
    },
    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,
        49
      },
      element {
        cl,
        s,
        s,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        20,
        13,
        17,
        15,
        22,
        14,
        11,
        12,
        14,
        13,
        16,
        29,
        9,
        10,
        13,
        30,
        11,
        31,
        32,
        12,
        33,
        34,
        35,
        36,
        37,
        38,
        15,
        39,
        40,
        17,
        18,
        19,
        20,
        41,
        21,
        42,
        21,
        43,
        23,
        44,
        45,
        24,
        25,
        26,
        46,
        27,
        47,
        28,
        48,
        28,
        49,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 116279, 10, -4 },
              { 106279, 10, -4 },
              { 91279, 10, -4 },
              { 55443, 10, -4 },
              { 171279, 10, -4 },
              { 71279, 10, -4 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 61279, 10, -4 },
              { 101279, 10, -4 },
              { 106279, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 121279, 10, -4 },
              { 131279, 10, -4 },
              { 136279, 10, -4 },
              { 136279, 10, -4 },
              { 146279, 10, -4 },
              { 146279, 10, -4 },
              { 151279, 10, -4 },
              { 161279, 10, -4 },
              { 68179, 10, -4 },
              { 70453, 10, -4 },
              { 77356, 10, -4 },
              { 77356, 10, -4 },
              { 70453, 10, -4 },
              { 85202, 10, -4 },
              { 92105, 10, -4 },
              { 92105, 10, -4 },
              { 85202, 10, -4 },
              { 100453, 10, -4 },
              { 107356, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 115453, 10, -4 },
              { 122356, 10, -4 },
              { 133179, 10, -4 },
              { 133179, 10, -4 },
              { 149379, 10, -4 },
              { 149379, 10, -4 }
            },
            y {
              { 1799, 10, -3 },
              { -57, 10, -4 },
              { -67, 10, -3 },
              { 16651, 10, -4 },
              { 799, 10, -3 },
              { 16038, 10, -4 },
              { -933, 10, -3 },
              { 799, 10, -3 },
              { -67, 10, -3 },
              { 16651, 10, -4 },
              { -67, 10, -3 },
              { 16651, 10, -4 },
              { 799, 10, -3 },
              { 799, 10, -3 },
              { -67, 10, -3 },
              { 1299, 10, -3 },
              { 299, 10, -3 },
              { 1799, 10, -3 },
              { -201, 10, -3 },
              { 1299, 10, -3 },
              { 299, 10, -3 },
              { -933, 10, -3 },
              { -933, 10, -3 },
              { -67, 10, -3 },
              { -1799, 10, -3 },
              { -67, 10, -3 },
              { -1799, 10, -3 },
              { -933, 10, -3 },
              { -933, 10, -3 },
              { 2621, 10, -4 },
              { -279, 10, -3 },
              { -6776, 10, -4 },
              { 22756, 10, -4 },
              { 18771, 10, -4 },
              { -6776, 10, -4 },
              { -279, 10, -3 },
              { 18771, 10, -4 },
              { 22756, 10, -4 },
              { -279, 10, -3 },
              { -6776, 10, -4 },
              { 2419, 10, -3 },
              { -821, 10, -3 },
              { -11, 10, -3 },
              { -11451, 10, -4 },
              { -15436, 10, -4 },
              { 4699, 10, -4 },
              { -2336, 10, -3 },
              { 4699, 10, -4 },
              { -2336, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                16,
                16,
                17,
                18,
                19,
                20,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                13,
                17,
                13,
                16,
                17,
                18,
                19,
                20,
                21,
                21,
                24,
                25,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 61, 10, 1 }
      },
      {
        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 5
      },
      {
        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 '00000371E07B20006400000000000000000000000001600000003C60
8000000000005801F400001E06000000000D0AC5DE24B0C1B3081008BC0725725400A3F0A0610F
3848983C38669808A0A2E19391842008608600E8C80F1080000E40020000020001008004000004
000200000000000000'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-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]-2-o
xo-ethyl]sulfanylmethyl]benzonitrile"
      },
      {
        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-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidinyl]-
2-oxoethyl]thio]methyl]benzonitrile"
      },
      {
        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-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2
-oxoethyl]sulfanylmethyl]benzonitrile"
      },
      {
        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-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2
-oxoethyl]sulfanylmethyl]benzonitrile"
      },
      {
        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-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl
]-2-oxidanylidene-ethyl]sulfanylmethyl]benzenecarbonitrile"
      },
      {
        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-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]-2-ke
to-ethyl]thio]methyl]benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H20ClN3OS2/c23-18-5-6-20-19(11-18)25-22(29-20)
17-7-9-26(10-8-17)21(27)14-28-13-16-3-1-15(12-24)2-4-16/h1-6,11,17H,7-10,13-14
H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IVOANVXLTHOJAN-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 { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "441.0736323"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H20ClN3OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "442.0"
      },
      {
        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=NC3=C(S2)C=CC(=C3)Cl)C(=O)CSCC4=CC=C(C=C4)C#N"
      },
      {
        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=NC3=C(S2)C=CC(=C3)Cl)C(=O)CSCC4=CC=C(C=C4)C#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 { 111, 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 "441.0736323"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}