PC-Compounds ::= {
  {
    id {
      id cid 52534969
    },
    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
      },
      element {
        cl,
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        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,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        21
      },
      aid2 {
        20,
        12,
        16,
        7,
        8,
        11,
        22,
        12,
        15,
        19,
        9,
        10,
        12,
        23,
        9,
        24,
        25,
        10,
        26,
        27,
        28,
        29,
        30,
        31,
        13,
        32,
        33,
        14,
        34,
        35,
        19,
        36,
        37,
        16,
        17,
        18,
        20,
        38,
        21,
        39,
        21,
        40
      },
      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,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 91279, 10, -4 },
              { 55443, 10, -4 },
              { 13458, 10, -3 },
              { 71279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 99939, 10, -4 },
              { 61279, 10, -4 },
              { 1086, 10, -2 },
              { 11726, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 12592, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 96648, 10, -4 },
              { 68179, 10, -4 },
              { 92105, 10, -4 },
              { 85202, 10, -4 },
              { 85202, 10, -4 },
              { 92105, 10, -4 },
              { 77356, 10, -4 },
              { 70453, 10, -4 },
              { 70453, 10, -4 },
              { 77356, 10, -4 },
              { 95954, 10, -4 },
              { 103925, 10, -4 },
              { 112585, 10, -4 },
              { 104614, 10, -4 },
              { 113275, 10, -4 },
              { 121245, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { 1, 10, 0 },
              { -8047, 10, -4 },
              { 0, 10, 0 },
              { 8047, 10, -4 },
              { 5, 10, -1 },
              { -0, 10, 0 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { -5, 10, -1 },
              { -0, 10, 0 },
              { 0, 10, 0 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 0, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 31, 10, -2 },
              { -5369, 10, -4 },
              { 10781, 10, -4 },
              { 14766, 10, -4 },
              { -14766, 10, -4 },
              { -10781, 10, -4 },
              { 14766, 10, -4 },
              { 10781, 10, -4 },
              { -10781, 10, -4 },
              { -14766, 10, -4 },
              { -9749, 10, -4 },
              { -9749, 10, -4 },
              { 4749, 10, -4 },
              { 4749, 10, -4 },
              { -9749, 10, -4 },
              { -9749, 10, -4 },
              { 162, 10, -2 },
              { -162, 10, -2 },
              { -81, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                15,
                15,
                16,
                17,
                18,
                20
              },
              aid2 {
                12,
                16,
                12,
                15,
                16,
                17,
                18,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 388, 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 3
      },
      {
        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 1
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07B00004400000000000000000000000001600000003C40
0000000000005801F000001C06100000000D0AC1562430C1B3C81008B4052462440083F0A0610F
384898BC38669808A0A2E19391842008609000E8C80F1000000A00020000020001000004000004
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 "4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]
butanenitrile"
      },
      {
        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 "4-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]
butanenitrile"
      },
      {
        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 "4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]
butanenitrile"
      },
      {
        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 "4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]
butanenitrile"
      },
      {
        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 "4-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-ium-1-
yl]butanenitrile"
      },
      {
        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 "4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]
butyronitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H18ClN3S/c17-13-3-4-15-14(11-13)19-16(21-15)12
-5-9-20(10-6-12)8-2-1-7-18/h3-4,11-12H,1-2,5-6,8-10H2/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UAXWTMMWPMSYBJ-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 37, 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 "320.0988215"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H19ClN3S+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C[NH+](CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CCCC#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C[NH+](CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CCCC#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 { 694, 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 "320.0988215"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}