PC-Compounds ::= {
  {
    id {
      id cid 52089169
    },
    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,
        48,
        49,
        50,
        51,
        52
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        29,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        12,
        14,
        13,
        19,
        30,
        31,
        30,
        13,
        15,
        16,
        12,
        16,
        19,
        20,
        39,
        22,
        29,
        11,
        12,
        13,
        14,
        17,
        19,
        18,
        33,
        34,
        35,
        36,
        37,
        38,
        21,
        22,
        23,
        24,
        25,
        40,
        41,
        27,
        42,
        28,
        43,
        29,
        44,
        27,
        28,
        30,
        45,
        46,
        47,
        32,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 81424, 10, -4 },
              { 63301, 10, -4 },
              { 10226, 10, -3 },
              { 14726, 10, -3 },
              { 14726, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 10226, 10, -3 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 81424, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 8726, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 8453, 10, -3 },
              { 3732, 10, -3 },
              { 9726, 10, -3 },
              { 11226, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 11726, 10, -3 },
              { 11726, 10, -3 },
              { 2866, 10, -3 },
              { 13226, 10, -3 },
              { 12726, 10, -3 },
              { 12726, 10, -3 },
              { 2, 10, 0 },
              { 14226, 10, -3 },
              { 15726, 10, -3 },
              { 16226, 10, -3 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 49272, 10, -4 },
              { 90424, 10, -4 },
              { 86456, 10, -4 },
              { 78637, 10, -4 },
              { 9916, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 11416, 10, -3 },
              { 11416, 10, -3 },
              { 2866, 10, -3 },
              { 13036, 10, -3 },
              { 13036, 10, -3 },
              { 14631, 10, -4 },
              { 163086, 10, -4 },
              { 156183, 10, -4 },
              { 15689, 10, -3 },
              { 16536, 10, -3 },
              { 167629, 10, -4 }
            },
            y {
              { -5057, 10, -4 },
              { 2299, 10, -3 },
              { 11651, 10, -4 },
              { -1433, 10, -3 },
              { 299, 10, -3 },
              { 799, 10, -3 },
              { -701, 10, -3 },
              { -567, 10, -3 },
              { 799, 10, -3 },
              { 799, 10, -3 },
              { 11038, 10, -4 },
              { -201, 10, -3 },
              { 1299, 10, -3 },
              { 299, 10, -3 },
              { 1299, 10, -3 },
              { -201, 10, -3 },
              { 20543, 10, -4 },
              { 799, 10, -3 },
              { 299, 10, -3 },
              { -567, 10, -3 },
              { -201, 10, -3 },
              { 1299, 10, -3 },
              { -1433, 10, -3 },
              { 299, 10, -3 },
              { -701, 10, -3 },
              { -567, 10, -3 },
              { -1433, 10, -3 },
              { 299, 10, -3 },
              { -201, 10, -3 },
              { -567, 10, -3 },
              { -1433, 10, -3 },
              { -2299, 10, -3 },
              { 1774, 10, -3 },
              { 1774, 10, -3 },
              { -511, 10, -3 },
              { 18617, 10, -4 },
              { 26436, 10, -4 },
              { 22469, 10, -4 },
              { -11039, 10, -4 },
              { -511, 10, -3 },
              { 1919, 10, -3 },
              { -197, 10, -2 },
              { 836, 10, -3 },
              { -1321, 10, -3 },
              { -197, 10, -2 },
              { 836, 10, -3 },
              { -511, 10, -3 },
              { -1221, 10, -3 },
              { -8224, 10, -4 },
              { -2609, 10, -3 },
              { -2836, 10, -3 },
              { -1989, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                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,
                10,
                10,
                10,
                11,
                18,
                18,
                20,
                20,
                21,
                23,
                24,
                25,
                26,
                26
              },
              aid2 {
                12,
                14,
                13,
                16,
                12,
                16,
                22,
                29,
                11,
                12,
                13,
                14,
                21,
                22,
                23,
                24,
                25,
                27,
                28,
                29,
                27,
                28
              }
            }
          }
        }
      }
    },
    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 { 74, 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 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 7
      },
      {
        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 '00000371E07BB8004000000000000000000000000001200000003C40
8000000000004001F000001E04100000000C08E1DA063FC993C81408AC0235F77C008380A1750A
3009D831386CD80826FAE0FD9986318864D601E8E9C798DB239E88000000000000001000000000
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 "ethyl
 4-[[5-methyl-4-oxo-3-(3-pyridylmethyl)thieno[2,3-d]pyrimidine-6-carbonyl]amin
o]benzoate"
      },
      {
        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 "4-[[[5-methyl-4-oxo-3-(3-pyridinylmethyl)-6-thieno[2,3-d]p
yrimidinyl]-oxomethyl]amino]benzoic acid ethyl ester"
      },
      {
        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 "ethyl
 4-[[5-methyl-4-oxo-3-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carbonyl]a
mino]benzoate"
      },
      {
        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 "ethyl
 4-[[5-methyl-4-oxo-3-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carbonyl]a
mino]benzoate"
      },
      {
        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 "ethyl
 4-[[5-methyl-4-oxidanylidene-3-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-6-y
l]carbonylamino]benzoate"
      },
      {
        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 "4-[[4-keto-5-methyl-3-(3-pyridylmethyl)thieno[2,3-d]pyrimi
dine-6-carbonyl]amino]benzoic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H20N4O4S/c1-3-31-23(30)16-6-8-17(9-7-16)26-20(
28)19-14(2)18-21(32-19)25-13-27(22(18)29)12-15-5-4-10-24-11-15/h4-11,13H,3,12H
2,1-2H3,(H,26,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VLEYPPMBKVMRJV-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 { 31, 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 "448.12052631"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H20N4O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "448.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=CN(C3=O)CC4=CN=C
C=C4)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=CN(C3=O)CC4=CN=C
C=C4)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 { 129, 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 "448.12052631"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}