PC-Compounds ::= {
  {
    id {
      id cid 12748881
    },
    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,
        46
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        28,
        28
      },
      aid2 {
        11,
        15,
        12,
        27,
        29,
        46,
        29,
        8,
        12,
        14,
        11,
        14,
        21,
        10,
        11,
        12,
        13,
        15,
        16,
        17,
        18,
        30,
        19,
        31,
        20,
        32,
        33,
        34,
        35,
        22,
        36,
        22,
        37,
        23,
        24,
        38,
        25,
        39,
        26,
        40,
        27,
        41,
        27,
        42,
        29,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 70084, 10, -4 },
              { 51962, 10, -4 },
              { 0, 10, 0 },
              { 54735, 10, -4 },
              { 46074, 10, -4 },
              { 43301, 10, -4 },
              { 51962, 10, -4 },
              { 34641, 10, -4 },
              { 60622, 10, -4 },
              { 70084, 10, -4 },
              { 60622, 10, -4 },
              { 51962, 10, -4 },
              { 73191, 10, -4 },
              { 43301, 10, -4 },
              { 7592, 10, -3 },
              { 82976, 10, -4 },
              { 66512, 10, -4 },
              { 34641, 10, -4 },
              { 86082, 10, -4 },
              { 69619, 10, -4 },
              { 25981, 10, -4 },
              { 79404, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 37414, 10, -4 },
              { 46074, 10, -4 },
              { 8212, 10, -3 },
              { 87116, 10, -4 },
              { 60445, 10, -4 },
              { 31541, 10, -4 },
              { 29272, 10, -4 },
              { 37741, 10, -4 },
              { 92149, 10, -4 },
              { 65478, 10, -4 },
              { 8133, 10, -3 },
              { 3135, 10, -3 },
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { 3291, 10, -4 },
              { 40514, 10, -4 },
              { 32045, 10, -4 },
              { 34314, 10, -4 },
              { 60104, 10, -4 }
            },
            y {
              { 8153, 10, -4 },
              { 362, 10, -2 },
              { 62, 10, -2 },
              { 93641, 10, -4 },
              { 78641, 10, -4 },
              { 212, 10, -2 },
              { 62, 10, -2 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 24247, 10, -4 },
              { 112, 10, -2 },
              { 262, 10, -2 },
              { 33752, 10, -4 },
              { 112, 10, -2 },
              { 162, 10, -2 },
              { 35815, 10, -4 },
              { 41196, 10, -4 },
              { 62, 10, -2 },
              { 4532, 10, -3 },
              { 50701, 10, -4 },
              { 212, 10, -2 },
              { 52763, 10, -4 },
              { 112, 10, -2 },
              { 262, 10, -2 },
              { 62, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 93641, 10, -4 },
              { 88641, 10, -4 },
              { 162, 10, -2 },
              { 312, 10, -2 },
              { 39917, 10, -4 },
              { 11569, 10, -4 },
              { 31, 10, -2 },
              { 831, 10, -4 },
              { 46598, 10, -4 },
              { 55315, 10, -4 },
              { 58656, 10, -4 },
              { 81, 10, -2 },
              { 324, 10, -2 },
              { 0, 10, 0 },
              { 243, 10, -2 },
              { 9901, 10, -3 },
              { 96741, 10, -4 },
              { 88272, 10, -4 },
              { 90541, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                7,
                7,
                9,
                9,
                9,
                10,
                13,
                13,
                16,
                17,
                19,
                20
              },
              aid2 {
                11,
                15,
                12,
                14,
                11,
                14,
                10,
                11,
                12,
                15,
                16,
                17,
                19,
                20,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 717, 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 7
      },
      {
        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 1
      },
      {
        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 2
      },
      {
        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 '00000371E07B38004000000000000000000000000001200000003040
8000000000004001C000001E04080800000C0C85D800B38982000208AC03A3F27C009300816408
101B88111044D808203AA0DD91842188608C00A8C9C71888C08E80000000000000000000000000
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 "acetic
 acid;2-methyl-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-5-phenyl-thieno[2,
3-d]pyrimidin-4-one"
      },
      {
        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 "acetic
 acid;2-methyl-3-[(4-oxo-1-cyclohexa-2,5-dienylidene)amino]-5-phenyl-4-thieno[
2,3-d]pyrimidinone"
      },
      {
        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 "acetic
 acid;2-methyl-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-5-phenylthieno[2,3
-d]pyrimidin-4-one"
      },
      {
        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 "acetic
 acid;2-methyl-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-5-phenylthieno[2,3
-d]pyrimidin-4-one"
      },
      {
        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 "ethanoic
 acid;2-methyl-3-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)amino]-5-phenyl
-thieno[2,3-d]pyrimidin-4-one"
      },
      {
        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 "acetic
 acid;3-[(4-ketocyclohexa-2,5-dien-1-ylidene)amino]-2-methyl-5-phenyl-thieno[2
,3-d]pyrimidin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H13N3O2S.C2H4O2/c1-12-20-18-17(16(11-25-18)13-
5-3-2-4-6-13)19(24)22(12)21-14-7-9-15(23)10-8-14;1-2(3)4/h2-11H,1H3;1H3,(H,3,4)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VPCKZQXZZUBGAD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "407.09397721"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H17N3O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "407.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1N=C4C=CC(=O)C=C4.CC(=O
)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1N=C4C=CC(=O)C=C4.CC(=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 "2021.10.14"
        },
        value fval { 128, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "407.09397721"
      }
    },
    count {
      heavy-atom 29,
      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 2,
      tautomers -1
    }
  }
}