PC-Compounds ::= {
  {
    id {
      id cid 65066509
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        14,
        11,
        31,
        11,
        7,
        9,
        10,
        12,
        15,
        7,
        8,
        11,
        20,
        21,
        22,
        9,
        23,
        24,
        25,
        26,
        12,
        13,
        27,
        28,
        29,
        30,
        15,
        16,
        17,
        18,
        32,
        19,
        33,
        19,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 11,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 12,
        bottom 13,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 78028, 10, -4 },
              { 60802, 10, -4 },
              { 67619, 10, -4 },
              { 46783, 10, -4 },
              { 70983, 10, -4 },
              { 63551, 10, -4 },
              { 79643, 10, -4 },
              { 77564, 10, -4 },
              { 62619, 10, -4 },
              { 69938, 10, -4 },
              { 52619, 10, -4 },
              { 67619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 76183, 10, -4 },
              { 58182, 10, -4 },
              { 59907, 10, -4 },
              { 82165, 10, -4 },
              { 8554, 10, -3 },
              { 8373, 10, -3 },
              { 77564, 10, -4 },
              { 68819, 10, -4 },
              { 72988, 10, -4 },
              { 70719, 10, -4 },
              { 62249, 10, -4 },
              { 7738, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { 26285, 10, -4 },
              { -22072, 10, -4 },
              { -20262, 10, -4 },
              { 9578, 10, -4 },
              { 10191, 10, -4 },
              { -6249, 10, -4 },
              { 442, 10, -4 },
              { -1249, 10, -4 },
              { 8533, 10, -4 },
              { 18238, 10, -4 },
              { -16194, 10, -4 },
              { 18238, 10, -4 },
              { 26898, 10, -4 },
              { 23238, 10, -4 },
              { 13238, 10, -4 },
              { 28238, 10, -4 },
              { 8238, 10, -4 },
              { 23238, 10, -4 },
              { 13238, 10, -4 },
              { -9626, 10, -4 },
              { 3542, 10, -4 },
              { -4574, 10, -4 },
              { -6913, 10, -4 },
              { 667, 10, -4 },
              { 9181, 10, -4 },
              { 14732, 10, -4 },
              { 18238, 10, -4 },
              { 23798, 10, -4 },
              { 32268, 10, -4 },
              { 29998, 10, -4 },
              { -28238, 10, -4 },
              { 34438, 10, -4 },
              { 2038, 10, -4 },
              { 26338, 10, -4 },
              { 10138, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                10,
                14,
                14,
                15,
                16,
                17,
                18
              },
              aid2 {
                12,
                14,
                12,
                15,
                11,
                13,
                15,
                16,
                17,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 352, 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 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 3
      },
      {
        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 '00000371E0733000400000000000000000000000000162C000003000
0000000000005801F000001E04000800000D28C1D60432C9B3081208AC0124F24C0083F0A0610A
3848983D3864980860BAE09191946008668000E8C8073400000800000000000001000000000000
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 "1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxylic
 acid"
      },
      {
        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 "1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidinecarboxylic
 acid"
      },
      {
        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 "1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxylic
 acid"
      },
      {
        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 "1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxylic
 acid"
      },
      {
        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 "1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxylic
 acid"
      },
      {
        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 "1-[1-(1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxylic
 acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H16N2O2S/c1-9(16-7-6-10(8-16)14(17)18)13-15-11
-4-2-3-5-12(11)19-13/h2-5,9-10H,6-8H2,1H3,(H,17,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WPLOIOWXXOBMOE-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 { 0, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "276.09324893"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H16N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "276.36"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=NC2=CC=CC=C2S1)N3CCC(C3)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=NC2=CC=CC=C2S1)N3CCC(C3)C(=O)O"
      },
      {
        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 { 817, 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 "276.09324893"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}