PC-Compounds ::= {
  {
    id {
      id cid 22333445
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        20,
        20,
        20,
        21,
        21
      },
      aid2 {
        12,
        17,
        9,
        13,
        18,
        36,
        18,
        19,
        17,
        19,
        32,
        19,
        20,
        33,
        21,
        39,
        40,
        10,
        14,
        15,
        11,
        22,
        23,
        12,
        16,
        13,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        17,
        18,
        21,
        34,
        35,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 56783, 10, -4 },
              { 3, 10, 0 },
              { 53211, 10, -4 },
              { 69674, 10, -4 },
              { 72619, 10, -4 },
              { 72619, 10, -4 },
              { 87619, 10, -4 },
              { 107619, 10, -4 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 56783, 10, -4 },
              { 62619, 10, -4 },
              { 59889, 10, -4 },
              { 77619, 10, -4 },
              { 92619, 10, -4 },
              { 102619, 10, -4 },
              { 42646, 10, -4 },
              { 34675, 10, -4 },
              { 34675, 10, -4 },
              { 42646, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 30369, 10, -4 },
              { 219, 10, -2 },
              { 19631, 10, -4 },
              { 75719, 10, -4 },
              { 90719, 10, -4 },
              { 86793, 10, -4 },
              { 93695, 10, -4 },
              { 55137, 10, -4 },
              { 108445, 10, -4 },
              { 101542, 10, -4 },
              { 113819, 10, -4 },
              { 104519, 10, -4 }
            },
            y {
              { -7817, 10, -4 },
              { -4769, 10, -4 },
              { 25226, 10, -4 },
              { 19845, 10, -4 },
              { -1709, 10, -3 },
              { 231, 10, -4 },
              { -843, 10, -3 },
              { -2575, 10, -3 },
              { 5231, 10, -4 },
              { 10231, 10, -4 },
              { 5231, 10, -4 },
              { -4769, 10, -4 },
              { -9769, 10, -4 },
              { 5231, 10, -4 },
              { 13891, 10, -4 },
              { 8278, 10, -4 },
              { 231, 10, -4 },
              { 17783, 10, -4 },
              { -843, 10, -3 },
              { -1709, 10, -3 },
              { -1709, 10, -3 },
              { 1498, 10, -3 },
              { 1498, 10, -3 },
              { -14519, 10, -4 },
              { -14519, 10, -4 },
              { 11431, 10, -4 },
              { 5231, 10, -4 },
              { -969, 10, -4 },
              { 16991, 10, -4 },
              { 1926, 10, -3 },
              { 10791, 10, -4 },
              { 56, 10, -2 },
              { -306, 10, -3 },
              { -1921, 10, -3 },
              { -23196, 10, -4 },
              { 31119, 10, -4 },
              { -14969, 10, -4 },
              { -10984, 10, -4 },
              { -2575, 10, -3 },
              { -31119, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                11,
                11,
                16
              },
              aid2 {
                12,
                17,
                12,
                16,
                17
              }
            }
          }
        }
      }
    },
    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 { 418, 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 6
      },
      {
        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 4
      },
      {
        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 '00000371E07338004000000000000000000000000001200000002400
00000000000048018000001E04100800000C44E1D806038982C006088C0200D058008300806508
19008891084CC888663AE0B4999651886ED60368F967987C1E4E80000000000000000000000000
000000000000000000'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 "2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothi
eno[2,3-c]pyran-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 "2-[[(2-aminoethylamino)-oxomethyl]amino]-5,5-dimethyl-4,7-
dihydrothieno[2,3-c]pyran-3-carboxylic 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 "2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothi
eno[2,3-c]pyran-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 "2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothi
eno[2,3-c]pyran-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 "2-(2-azanylethylcarbamoylamino)-5,5-dimethyl-4,7-dihydroth
ieno[2,3-c]pyran-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 "2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothi
eno[2,3-c]pyran-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/C13H19N3O4S/c1-13(2)5-7-8(6-20-13)21-10(9(7)11(17
)18)16-12(19)15-4-3-14/h3-6,14H2,1-2H3,(H,17,18)(H2,15,16,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SHMREONEKAGHBK-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 { -19, 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 "313.10962727"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H19N3O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "313.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)NCCN)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)NCCN)C"
      },
      {
        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 { 142, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "313.10962727"
      }
    },
    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
    }
  }
}