PC-Compounds ::= {
  {
    id {
      id cid 63126287
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        15,
        16,
        12,
        37,
        12,
        9,
        10,
        13,
        15,
        17,
        7,
        8,
        11,
        12,
        9,
        22,
        23,
        10,
        24,
        25,
        26,
        27,
        28,
        29,
        14,
        30,
        31,
        15,
        32,
        33,
        34,
        35,
        36,
        17,
        18,
        19,
        20,
        38,
        21,
        39,
        21,
        40,
        41
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 94939, 10, -4 },
              { 86279, 10, -4 },
              { 67619, 10, -4 },
              { 46783, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 86279, 10, -4 },
              { 62619, 10, -4 },
              { 68958, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 87368, 10, -4 },
              { 87368, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 83445, 10, -4 },
              { 76542, 10, -4 },
              { 57869, 10, -4 },
              { 57869, 10, -4 },
              { 79739, 10, -4 },
              { 83725, 10, -4 },
              { 68445, 10, -4 },
              { 61542, 10, -4 },
              { 65858, 10, -4 },
              { 63589, 10, -4 },
              { 72058, 10, -4 },
              { 100309, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { 23538, 10, -4 },
              { -1049, 10, -3 },
              { -2549, 10, -3 },
              { 683, 10, -3 },
              { 7443, 10, -4 },
              { -1049, 10, -3 },
              { -183, 10, -3 },
              { -1049, 10, -3 },
              { 683, 10, -3 },
              { -183, 10, -3 },
              { -2049, 10, -3 },
              { -1549, 10, -3 },
              { 1549, 10, -3 },
              { -2549, 10, -3 },
              { 1549, 10, -3 },
              { 2049, 10, -3 },
              { 1049, 10, -3 },
              { 2549, 10, -3 },
              { 549, 10, -3 },
              { 2049, 10, -3 },
              { 1049, 10, -3 },
              { -5815, 10, -4 },
              { 2155, 10, -4 },
              { -12611, 10, -4 },
              { -16596, 10, -4 },
              { 8951, 10, -4 },
              { 12936, 10, -4 },
              { 2155, 10, -4 },
              { -5815, 10, -4 },
              { -26316, 10, -4 },
              { -19414, 10, -4 },
              { 17611, 10, -4 },
              { 21596, 10, -4 },
              { -20121, 10, -4 },
              { -2859, 10, -3 },
              { -3086, 10, -3 },
              { -1359, 10, -3 },
              { 3169, 10, -3 },
              { -71, 10, -3 },
              { 2359, 10, -3 },
              { 739, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                15,
                16,
                15,
                17,
                17,
                18,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 383, 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 '00000371E07B30004000000000000000000000000001600000003C40
0000000000005801F000001E04000800000E08C1D60432C9B3081208AC0124F24C0083F0A0610A
3848983D3864980860B2E09191946008648000E8C8073400000B00000000000001000000000000
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-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-piperidine-4-carbo
xylic 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-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-4-piperidinecarbox
ylic 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-(1,3-benzothiazol-2-ylmethyl)-4-ethylpiperidine-4-carbox
ylic 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-(1,3-benzothiazol-2-ylmethyl)-4-ethylpiperidine-4-carbox
ylic 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-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-piperidine-4-carbo
xylic 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-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-isonipecotic 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/C16H20N2O2S/c1-2-16(15(19)20)7-9-18(10-8-16)11-14
-17-12-5-3-4-6-13(12)21-14/h3-6H,2,7-11H2,1H3,(H,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KWDBPSISFDOCSO-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 { 7, 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 "304.12454906"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H20N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "304.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1(CCN(CC1)CC2=NC3=CC=CC=C3S2)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 "CCC1(CCN(CC1)CC2=NC3=CC=CC=C3S2)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 "304.12454906"
      }
    },
    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
    }
  }
}