PC-Compounds ::= {
  {
    id {
      id cid 2459
    },
    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
      },
      element {
        s,
        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,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12
      },
      aid2 {
        7,
        24,
        12,
        25,
        9,
        13,
        26,
        13,
        8,
        9,
        15,
        9,
        10,
        11,
        12,
        13,
        14,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 12,
        bottom 13,
        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,
          26
        },
        conformers {
          {
            x {
              { 25369, 10, -4 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 2903, 10, -3 },
              { 3903, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 5135, 10, -3 },
              { 34399, 10, -4 },
              { 2593, 10, -3 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 4213, 10, -3 },
              { 44399, 10, -4 },
              { 5789, 10, -3 },
              { 53905, 10, -4 },
              { 2, 10, 0 },
              { 68671, 10, -4 },
              { 827, 10, -2 }
            },
            y {
              { -131, 10, -2 },
              { 119, 10, -2 },
              { 69, 10, -2 },
              { -31, 10, -2 },
              { -181, 10, -2 },
              { -81, 10, -2 },
              { -81, 10, -2 },
              { -31, 10, -2 },
              { -31, 10, -2 },
              { 56, 10, -3 },
              { -1676, 10, -3 },
              { 69, 10, -2 },
              { -81, 10, -2 },
              { 0, 10, 0 },
              { -143, 10, -2 },
              { 366, 10, -3 },
              { 593, 10, -3 },
              { -254, 10, -3 },
              { -1986, 10, -3 },
              { -2213, 10, -3 },
              { -1366, 10, -3 },
              { 12726, 10, -4 },
              { 5823, 10, -4 },
              { -1, 10, 0 },
              { 181, 10, -2 },
              { -62, 10, -2 }
            },
            style {
              annotation {
                wavy
              },
              aid1 {
                8
              },
              aid2 {
                12
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 218, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371C06230006000000000000000000000000000000000000000
00000000000000000000001E04100800000C28C5C004820802C002040800019018000000000000
000000818800000200000000200440000016009000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propan
oic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-mercapto-2-[(2-mercapto-2-methyl-1-oxopropyl)amino]propa
noic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propan
oic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-mercapto-2-[(2-mercapto-2-methyl-propanoyl)amino]propion
ic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-1
3H,3H2,1-2H3,(H,8,11)(H,9,10)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VUAFHZCUKUDDBC-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 4, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "223.03368562"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C7H13NO3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "223.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(C(=O)NC(CS)C(=O)O)S"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(C(=O)NC(CS)C(=O)O)S"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 684, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "223.03368562"
      }
    },
    count {
      heavy-atom 13,
      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 2
    }
  }
}