PC-Compounds ::= {
  {
    id {
      id cid 70052076
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        6,
        8,
        10,
        12,
        11,
        22,
        10,
        6,
        7,
        17,
        9,
        13,
        8,
        10,
        14,
        15,
        16,
        11,
        18,
        19,
        20,
        21,
        23,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 9,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 10,
        below 14,
        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
        },
        conformers {
          {
            x {
              { 59543, 10, -4 },
              { 29511, 10, -4 },
              { 89086, 10, -4 },
              { 34863, 10, -4 },
              { 54543, 10, -4 },
              { 62633, 10, -4 },
              { 46453, 10, -4 },
              { 49543, 10, -4 },
              { 72144, 10, -4 },
              { 36942, 10, -4 },
              { 79575, 10, -4 },
              { 2, 10, 0 },
              { 67017, 10, -4 },
              { 45483, 10, -4 },
              { 50191, 10, -4 },
              { 43478, 10, -4 },
              { 54543, 10, -4 },
              { 69233, 10, -4 },
              { 77029, 10, -4 },
              { 82486, 10, -4 },
              { 74689, 10, -4 },
              { 93693, 10, -4 },
              { 18084, 10, -4 },
              { 14103, 10, -4 },
              { 21916, 10, -4 }
            },
            y {
              { 11191, 10, -4 },
              { 5282, 10, -4 },
              { 2192, 10, -4 },
              { -11191, 10, -4 },
              { -4197, 10, -4 },
              { 1681, 10, -4 },
              { 1681, 10, -4 },
              { 11191, 10, -4 },
              { -141, 10, -3 },
              { -141, 10, -3 },
              { 5282, 10, -4 },
              { 2192, 10, -4 },
              { 6065, 10, -4 },
              { -4443, 10, -4 },
              { 17357, 10, -4 },
              { 1248, 10, -3 },
              { -10397, 10, -4 },
              { -6884, 10, -4 },
              { -5227, 10, -4 },
              { 10756, 10, -4 },
              { 9099, 10, -4 },
              { 634, 10, -3 },
              { 8088, 10, -4 },
              { 276, 10, -4 },
              { -3705, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                6,
                7
              },
              aid2 {
                9,
                10
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 165, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C06230004000000000000000000000000001600000000000
00000000000000000000001E04100800000828E5C006820802C006080800009008000000004000
10000081880000021000200020054000021000B000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 2-(2-hydroxyethyl)thiazolidine-4-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(2-hydroxyethyl)-4-thiazolidinecarboxylic acid methyl
 ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 2-(2-hydroxyethyl)-1,3-thiazolidine-4-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(2-hydroxyethyl)thiazolidine-4-carboxylic acid methyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C7H13NO3S/c1-11-7(10)5-4-12-6(8-5)2-3-9/h5-6,8-9H
,2-4H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "AWYDEPAWWBOSFD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        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 "191.06161445"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C7H13NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "191.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC(=O)C1CSC(N1)CCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC(=O)C1CSC(N1)CCO"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 839, 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 "191.06161445"
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}