PC-Compounds ::= {
  {
    id {
      id cid 68741715
    },
    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,
        s,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        10,
        15,
        9,
        21,
        22,
        46,
        7,
        12,
        11,
        12,
        12,
        18,
        33,
        8,
        9,
        10,
        13,
        11,
        14,
        16,
        17,
        28,
        20,
        29,
        19,
        30,
        31,
        21,
        32,
        20,
        34,
        22,
        35,
        36,
        23,
        24,
        37,
        38,
        39,
        40,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 54641, 10, -4 },
              { 90084, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 90084, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 9592, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 85991, 10, -4 },
              { 57932, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 9201, 10, -3 },
              { 49272, 10, -4 },
              { 85991, 10, -4 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 71962, 10, -4 },
              { 10212, 10, -3 },
              { 39875, 10, -4 },
              { 4386, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 40611, 10, -4 }
            },
            y {
              { -1905, 10, -3 },
              { -7097, 10, -4 },
              { 3595, 10, -3 },
              { -405, 10, -3 },
              { 1095, 10, -3 },
              { 1095, 10, -3 },
              { -905, 10, -3 },
              { -1905, 10, -3 },
              { -405, 10, -3 },
              { -2405, 10, -3 },
              { 595, 10, -3 },
              { 595, 10, -3 },
              { -2405, 10, -3 },
              { -3405, 10, -3 },
              { -2405, 10, -3 },
              { 8997, 10, -4 },
              { -3405, 10, -3 },
              { 2095, 10, -3 },
              { -1905, 10, -3 },
              { -3905, 10, -3 },
              { 95, 10, -3 },
              { 2595, 10, -3 },
              { -905, 10, -3 },
              { -2405, 10, -3 },
              { -405, 10, -3 },
              { -1905, 10, -3 },
              { -905, 10, -3 },
              { -2095, 10, -3 },
              { -3715, 10, -3 },
              { -288, 10, -2 },
              { -288, 10, -2 },
              { 1489, 10, -3 },
              { 785, 10, -3 },
              { -3715, 10, -3 },
              { 19873, 10, -4 },
              { 26776, 10, -4 },
              { -4525, 10, -3 },
              { 95, 10, -3 },
              { 27027, 10, -4 },
              { 20124, 10, -4 },
              { -595, 10, -3 },
              { -3025, 10, -3 },
              { 215, 10, -3 },
              { -2215, 10, -3 },
              { -595, 10, -3 },
              { 3905, 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 {
                2,
                2,
                4,
                4,
                5,
                5,
                7,
                8,
                8,
                9,
                10,
                11,
                13,
                14,
                16,
                17,
                19,
                19,
                23,
                24,
                25,
                26
              },
              aid2 {
                9,
                21,
                7,
                12,
                11,
                12,
                9,
                10,
                13,
                11,
                14,
                16,
                17,
                20,
                21,
                20,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 449, 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 2
      },
      {
        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 '00000371E07B20006000000000000000000000000001200000003C60
8000000000005801FC00001E04100800000C08E5DE06B1D1B6C81208A4032462640083A0A9210A
B04998BC3864988A38A2E0D9D184240C68900278C8271080C00E00000000000400000000000000
080000000000000000'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-[[4-(2-benzylsulfanylphenyl)thieno[3,2-d]pyrimidin-2-yl]
amino]ethanol"
      },
      {
        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-[[4-[2-(phenylmethylthio)phenyl]-2-thieno[3,2-d]pyrimidi
nyl]amino]ethanol"
      },
      {
        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-[[4-(2-benzylsulfanylphenyl)thieno[3,2-d]pyrimidin-2-yl]
amino]ethanol"
      },
      {
        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-[[4-(2-benzylsulfanylphenyl)thieno[3,2-d]pyrimidin-2-yl]
amino]ethanol"
      },
      {
        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-[[4-[2-(phenylmethylsulfanyl)phenyl]thieno[3,2-d]pyrimid
in-2-yl]amino]ethanol"
      },
      {
        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-[[4-[2-(benzylthio)phenyl]thieno[3,2-d]pyrimidin-2-yl]am
ino]ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H19N3OS2/c25-12-11-22-21-23-17-10-13-26-20(17)
19(24-21)16-8-4-5-9-18(16)27-14-15-6-2-1-3-7-15/h1-10,13,25H,11-12,14H2,(H,22,
23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "TZOYNZWKLMULRH-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 { 46, 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 "393.09695459"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H19N3OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CSC2=CC=CC=C2C3=NC(=NC4=C3SC=C4)NCCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CSC2=CC=CC=C2C3=NC(=NC4=C3SC=C4)NCCO"
      },
      {
        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 { 112, 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 "393.09695459"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}