PC-Compounds ::= {
  {
    id {
      id cid 49795630
    },
    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,
        47
      },
      element {
        s,
        s,
        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,
        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,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        9,
        11,
        15,
        24,
        13,
        23,
        27,
        25,
        28,
        12,
        13,
        18,
        10,
        12,
        12,
        17,
        30,
        10,
        13,
        14,
        14,
        15,
        29,
        16,
        20,
        22,
        19,
        21,
        31,
        32,
        33,
        23,
        34,
        24,
        35,
        26,
        36,
        37,
        38,
        39,
        25,
        40,
        26,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          47
        },
        conformers {
          {
            x {
              { 64103, 10, -4 },
              { 85817, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 69939, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 64103, 10, -4 },
              { 79939, 10, -4 },
              { 85817, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 95328, 10, -4 },
              { 2, 10, 0 },
              { 82727, 10, -4 },
              { 3732, 10, -3 },
              { 95328, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 66029, 10, -4 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 23291, 10, -4 },
              { 3176, 10, -3 },
              { 4269, 10, -3 },
              { 100344, 10, -4 },
              { 14631, 10, -4 },
              { 88624, 10, -4 },
              { 80811, 10, -4 },
              { 7683, 10, -3 },
              { 100344, 10, -4 },
              { 14631, 10, -4 },
              { 52181, 10, -4 },
              { 45981, 10, -4 },
              { 39781, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { -25547, 10, -4 },
              { -2559, 10, -3 },
              { -375, 10, -2 },
              { 225, 10, -2 },
              { 325, 10, -2 },
              { -225, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { -225, 10, -2 },
              { -125, 10, -2 },
              { -175, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { -9453, 10, -4 },
              { -175, 10, -2 },
              { -941, 10, -3 },
              { 25, 10, -2 },
              { -275, 10, -2 },
              { 75, 10, -2 },
              { -125, 10, -2 },
              { 75, 10, -2 },
              { 101, 10, -4 },
              { 175, 10, -2 },
              { -225, 10, -2 },
              { 225, 10, -2 },
              { 175, 10, -2 },
              { 325, 10, -2 },
              { 375, 10, -2 },
              { -3559, 10, -4 },
              { -106, 10, -2 },
              { -22131, 10, -4 },
              { -306, 10, -2 },
              { -32869, 10, -4 },
              { 44, 10, -2 },
              { -8856, 10, -4 },
              { 44, 10, -2 },
              { 2017, 10, -4 },
              { 5997, 10, -4 },
              { -1815, 10, -4 },
              { -26144, 10, -4 },
              { 206, 10, -2 },
              { 325, 10, -2 },
              { 387, 10, -2 },
              { 325, 10, -2 },
              { 42869, 10, -4 },
              { 406, 10, -2 },
              { 32131, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                6,
                6,
                7,
                7,
                9,
                9,
                10,
                11,
                15,
                16,
                17,
                17,
                19,
                20,
                21,
                23,
                25
              },
              aid2 {
                9,
                11,
                15,
                24,
                12,
                13,
                10,
                12,
                10,
                13,
                14,
                14,
                16,
                20,
                19,
                21,
                23,
                24,
                26,
                25,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.09.21"
        },
        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 { 62, 10, 1 }
      },
      {
        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 5
      },
      {
        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 '00000371E07B30006000000000000000000000000001224000003040
0000000000004001F000001E04100000000C0C85D806B3C783C00408AC0225527400830881252A
1049881D0EECC88D263AE4FD9B8431AE6ED31B6AE967B8D8C38E00400002000040000080000400
008000000000000000'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-(3,4-dimethoxyanilino)-3-methyl-6-(3-methyl-2-thienyl)th
ieno[3,2-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 "2021.05.07"
        },
        value sval "2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methyl-2-thiophenyl
)-4-thieno[3,2-d]pyrimidinone"
      },
      {
        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-(3,4-dimethoxyanilino)-3-methyl-6-(3-methylthiophen-2-yl
)thieno[3,2-d]pyrimidin-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methylthiophen-2-yl
)thieno[3,2-d]pyrimidin-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[(3,4-dimethoxyphenyl)amino]-3-methyl-6-(3-methylthiophe
n-2-yl)thieno[3,2-d]pyrimidin-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methyl-2-thienyl)th
ieno[3,2-d]pyrimidin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H19N3O3S2/c1-11-7-8-27-17(11)16-10-13-18(28-16
)19(24)23(2)20(22-13)21-12-5-6-14(25-3)15(9-12)26-4/h5-10H,1-4H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JKFIWLSPRINILJ-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 { 4, 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 "413.08678382"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H19N3O3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "413.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(SC=C1)C2=CC3=C(S2)C(=O)N(C(=N3)NC4=CC(=C(C=C4)OC)OC)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=C(SC=C1)C2=CC3=C(S2)C(=O)N(C(=N3)NC4=CC(=C(C=C4)OC)OC)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 { 12, 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 "413.08678382"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}