PC-Compounds ::= {
  {
    id {
      id cid 16252046
    },
    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,
        45
      },
      element {
        s,
        s,
        s,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        19,
        20,
        10,
        21,
        24,
        11,
        12,
        10,
        11,
        13,
        10,
        12,
        14,
        15,
        16,
        32,
        11,
        12,
        15,
        17,
        25,
        26,
        18,
        27,
        28,
        29,
        19,
        30,
        31,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        21,
        41,
        42,
        22,
        23,
        43,
        24,
        44,
        45
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 44487, 10, -4 },
              { 96448, 10, -4 },
              { 26691, 10, -4 },
              { 61808, 10, -4 },
              { 79128, 10, -4 },
              { 79128, 10, -4 },
              { 87788, 10, -4 },
              { 61808, 10, -4 },
              { 70468, 10, -4 },
              { 87788, 10, -4 },
              { 70468, 10, -4 },
              { 79128, 10, -4 },
              { 79128, 10, -4 },
              { 96448, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 87788, 10, -4 },
              { 105109, 10, -4 },
              { 53147, 10, -4 },
              { 44487, 10, -4 },
              { 35827, 10, -4 },
              { 34782, 10, -4 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 73022, 10, -4 },
              { 77008, 10, -4 },
              { 100434, 10, -4 },
              { 92463, 10, -4 },
              { 56438, 10, -4 },
              { 47042, 10, -4 },
              { 51027, 10, -4 },
              { 67177, 10, -4 },
              { 84688, 10, -4 },
              { 93158, 10, -4 },
              { 90888, 10, -4 },
              { 102009, 10, -4 },
              { 110478, 10, -4 },
              { 108209, 10, -4 },
              { 59253, 10, -4 },
              { 55268, 10, -4 },
              { 50593, 10, -4 },
              { 46608, 10, -4 },
              { 39389, 10, -4 },
              { 22478, 10, -4 },
              { 13834, 10, -4 }
            },
            y {
              { 18988, 10, -4 },
              { -31012, 10, -4 },
              { 2992, 10, -3 },
              { -31012, 10, -4 },
              { -1012, 10, -4 },
              { -31012, 10, -4 },
              { -16012, 10, -4 },
              { -1012, 10, -4 },
              { -16012, 10, -4 },
              { -26012, 10, -4 },
              { -26012, 10, -4 },
              { -11012, 10, -4 },
              { -41012, 10, -4 },
              { -11012, 10, -4 },
              { -11012, 10, -4 },
              { 3988, 10, -4 },
              { -46012, 10, -4 },
              { -16012, 10, -4 },
              { 13988, 10, -4 },
              { 28988, 10, -4 },
              { 33988, 10, -4 },
              { 43933, 10, -4 },
              { 46012, 10, -4 },
              { 37352, 10, -4 },
              { -39936, 10, -4 },
              { -46838, 10, -4 },
              { -6263, 10, -4 },
              { -6263, 10, -4 },
              { -14112, 10, -4 },
              { 5064, 10, -4 },
              { -1838, 10, -4 },
              { 2088, 10, -4 },
              { -51382, 10, -4 },
              { -49112, 10, -4 },
              { -40643, 10, -4 },
              { -21382, 10, -4 },
              { -19112, 10, -4 },
              { -10643, 10, -4 },
              { 12911, 10, -4 },
              { 19814, 10, -4 },
              { 27911, 10, -4 },
              { 34814, 10, -4 },
              { 48082, 10, -4 },
              { 51676, 10, -4 },
              { 36704, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                21,
                22,
                23
              },
              aid2 {
                21,
                24,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 497, 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 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 8
      },
      {
        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 '00000371E07B30006000000000000000000000000001200000002C00
00000000000000018000001E04100000000C00C5D004B30183C000088C02215650008300802008
184888990800C888202AA85110840000289702A888C60000000000000000000000000000000000
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 "1,3-diethyl-5-[[2-(2-thienylmethylsulfanyl)ethylamino]meth
ylene]-2-thioxo-hexahydropyrimidine-4,6-dione"
      },
      {
        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 "1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylthio
)ethylamino]methylidene]-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulf
anyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulf
anyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulf
anyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-5-[[2-(2-thenylthio)ethylamino]methylene]-2-th
ioxo-hexahydropyrimidine-4,6-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H21N3O2S3/c1-3-18-14(20)13(15(21)19(4-2)16(18)
22)10-17-7-9-23-11-12-6-5-8-24-12/h5-6,8,10,17H,3-4,7,9,11H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FVDROLRPFDMOAD-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 { 32, 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 "383.07959044"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H21N3O2S3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "383.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN1C(=O)C(=CNCCSCC2=CC=CS2)C(=O)N(C1=S)CC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN1C(=O)C(=CNCCSCC2=CC=CS2)C(=O)N(C1=S)CC"
      },
      {
        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 { 138, 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 "383.07959044"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}