PC-Compounds ::= {
  {
    id {
      id cid 52675082
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        12,
        14,
        13,
        18,
        9,
        10,
        11,
        12,
        15,
        26,
        7,
        8,
        12,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        15,
        16,
        17,
        19,
        40,
        20,
        41,
        21,
        22,
        20,
        42,
        43,
        23,
        44,
        24,
        45,
        25,
        26,
        25,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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,
          46,
          47
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 107619, 10, -4 },
              { 82619, 10, -4 },
              { 46783, 10, -4 },
              { 102619, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 92619, 10, -4 },
              { 52619, 10, -4 },
              { 97619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 112619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 107619, 10, -4 },
              { 122619, 10, -4 },
              { 112619, 10, -4 },
              { 127619, 10, -4 },
              { 122619, 10, -4 },
              { 107619, 10, -4 },
              { 59519, 10, -4 },
              { 68695, 10, -4 },
              { 61793, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 83445, 10, -4 },
              { 76542, 10, -4 },
              { 76542, 10, -4 },
              { 83445, 10, -4 },
              { 98445, 10, -4 },
              { 91542, 10, -4 },
              { 91793, 10, -4 },
              { 98695, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 101419, 10, -4 },
              { 125719, 10, -4 },
              { 133819, 10, -4 },
              { 125719, 10, -4 }
            },
            y {
              { 29028, 10, -4 },
              { 1232, 10, -3 },
              { 20981, 10, -4 },
              { 12933, 10, -4 },
              { -30981, 10, -4 },
              { 20981, 10, -4 },
              { 29641, 10, -4 },
              { 1232, 10, -3 },
              { 29641, 10, -4 },
              { 1232, 10, -3 },
              { 20981, 10, -4 },
              { 20981, 10, -4 },
              { 1232, 10, -3 },
              { 25981, 10, -4 },
              { 15981, 10, -4 },
              { 30981, 10, -4 },
              { 10981, 10, -4 },
              { 366, 10, -3 },
              { 25981, 10, -4 },
              { 15981, 10, -4 },
              { -5, 10, -1 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { -5, 10, -1 },
              { -1366, 10, -3 },
              { -2232, 10, -3 },
              { 15611, 10, -4 },
              { 35747, 10, -4 },
              { 31761, 10, -4 },
              { 102, 10, -2 },
              { 6215, 10, -4 },
              { 31761, 10, -4 },
              { 35747, 10, -4 },
              { 6215, 10, -4 },
              { 102, 10, -2 },
              { 23101, 10, -4 },
              { 27087, 10, -4 },
              { 102, 10, -2 },
              { 6215, 10, -4 },
              { 37181, 10, -4 },
              { 4781, 10, -4 },
              { 29081, 10, -4 },
              { 12881, 10, -4 },
              { -5, 10, -1 },
              { 903, 10, -3 },
              { -5, 10, -1 },
              { -1903, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                14,
                14,
                15,
                16,
                17,
                18,
                18,
                19,
                21,
                22,
                23,
                24
              },
              aid2 {
                12,
                14,
                12,
                15,
                15,
                16,
                17,
                19,
                20,
                21,
                22,
                20,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 499, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 '00000371E07B20004000000000000000000000000001600000003C60
8000000000005801F400001E04000000000D0CE1DE0630C7B3081408B40724624400A3F8A0612A
3848983C3E6C980EA6A2E4B19B873828E4C011F8E80F90C0100E00000100000001000000020000
000200000000000000'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 "3-[2-[4-(1,3-benzothiazol-2-yl)-1-piperidyl]ethoxy]benzoni
trile"
      },
      {
        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 "3-[2-[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]ethoxy]benzo
nitrile"
      },
      {
        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 "3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethoxy]benzo
nitrile"
      },
      {
        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 "3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethoxy]benzo
nitrile"
      },
      {
        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 "3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethoxy]benze
necarbonitrile"
      },
      {
        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 "3-[2-[4-(1,3-benzothiazol-2-yl)piperidino]ethoxy]benzonitr
ile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H21N3OS/c22-15-16-4-3-5-18(14-16)25-13-12-24-1
0-8-17(9-11-24)21-23-19-6-1-2-7-20(19)26-21/h1-7,14,17H,8-13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GUENOLYZXFKCLA-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 { 44, 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 "363.14053348"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H21N3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "363.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1C2=NC3=CC=CC=C3S2)CCOC4=CC=CC(=C4)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1C2=NC3=CC=CC=C3S2)CCOC4=CC=CC(=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 "2021.05.07"
        },
        value fval { 774, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "363.14053348"
      }
    },
    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
    }
  }
}