PC-Compounds ::= {
  {
    id {
      id cid 58470602
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        13,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        14,
        16,
        12,
        36,
        11,
        12,
        7,
        10,
        11,
        14,
        15,
        8,
        12,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        13,
        14,
        34,
        35,
        16,
        17,
        19,
        18,
        37,
        20,
        21,
        20,
        38,
        39,
        22,
        23,
        24,
        40,
        25,
        41,
        26,
        42,
        26,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 12,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 72764, 10, -4 },
              { 113079, 10, -4 },
              { 886, 10, -2 },
              { 96606, 10, -4 },
              { 1036, 10, -2 },
              { 72764, 10, -4 },
              { 109477, 10, -4 },
              { 118988, 10, -4 },
              { 118988, 10, -4 },
              { 109477, 10, -4 },
              { 936, 10, -2 },
              { 106387, 10, -4 },
              { 886, 10, -2 },
              { 786, 10, -2 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 103354, 10, -4 },
              { 120277, 10, -4 },
              { 125154, 10, -4 },
              { 125154, 10, -4 },
              { 120277, 10, -4 },
              { 111999, 10, -4 },
              { 104108, 10, -4 },
              { 94426, 10, -4 },
              { 87523, 10, -4 },
              { 111163, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 }
            },
            y {
              { -753, 10, -4 },
              { -26398, 10, -4 },
              { -10026, 10, -4 },
              { -21046, 10, -4 },
              { -1366, 10, -4 },
              { 15342, 10, -4 },
              { -9456, 10, -4 },
              { -6366, 10, -4 },
              { 3634, 10, -4 },
              { 6724, 10, -4 },
              { -1366, 10, -4 },
              { -18966, 10, -4 },
              { 7294, 10, -4 },
              { 7294, 10, -4 },
              { 12294, 10, -4 },
              { 2294, 10, -4 },
              { 17294, 10, -4 },
              { 12294, 10, -4 },
              { -2706, 10, -4 },
              { 2294, 10, -4 },
              { 17294, 10, -4 },
              { 12294, 10, -4 },
              { 27294, 10, -4 },
              { 17294, 10, -4 },
              { 32294, 10, -4 },
              { 27294, 10, -4 },
              { -10426, 10, -4 },
              { -1243, 10, -3 },
              { -5718, 10, -4 },
              { 2986, 10, -4 },
              { 9699, 10, -4 },
              { 12388, 10, -4 },
              { 9824, 10, -4 },
              { 9415, 10, -4 },
              { 134, 10, -2 },
              { -32294, 10, -4 },
              { 23494, 10, -4 },
              { -8906, 10, -4 },
              { -806, 10, -4 },
              { 6094, 10, -4 },
              { 30394, 10, -4 },
              { 14195, 10, -4 },
              { 38494, 10, -4 },
              { 30394, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                7,
                15,
                15,
                16,
                17,
                18,
                19,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                14,
                16,
                14,
                15,
                12,
                16,
                17,
                19,
                18,
                20,
                20,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 537, 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 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 '00000371E07B3000400000000000000000000000000162C000003060
0000000000005801F400001E04000800000C28C1DE0430C9B3081208AC0325F25C0083F0A0610A
3848983DB864980A20BAE0D1B1846008648600F8C8079891C20E90000040000001002000008000
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-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]pyrrolidine-2-
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-oxo-2-(5-phenyl-1,3-benzothiazol-2-yl)ethyl]-2-pyrrol
idinecarboxylic 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-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]pyrrolidine-2-
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-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]pyrrolidine-2-
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-[2-(5-phenyl-1,3-benzothiazol-2-yl)ethanoyl]pyrrolidine-
2-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-[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]proline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H18N2O3S/c23-19(22-10-4-7-16(22)20(24)25)12-18
-21-15-11-14(8-9-17(15)26-18)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2,(
H,24,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PQBMUNMIJHDAKR-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 { 36, 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 "366.10381361"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H18N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "366.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC(N(C1)C(=O)CC2=NC3=C(S2)C=CC(=C3)C4=CC=CC=C4)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 "C1CC(N(C1)C(=O)CC2=NC3=C(S2)C=CC(=C3)C4=CC=CC=C4)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 { 987, 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 "366.10381361"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}