PC-Compounds ::= {
  {
    id {
      id cid 59829550
    },
    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 {
        cl,
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29
      },
      aid2 {
        20,
        15,
        17,
        12,
        13,
        27,
        28,
        29,
        52,
        10,
        11,
        14,
        14,
        20,
        16,
        20,
        23,
        26,
        45,
        12,
        30,
        31,
        13,
        32,
        33,
        34,
        35,
        36,
        37,
        15,
        16,
        18,
        18,
        19,
        38,
        21,
        22,
        24,
        39,
        25,
        40,
        24,
        25,
        41,
        42,
        27,
        43,
        44,
        46,
        47,
        29,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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 {
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 121279, 10, -4 },
              { 146279, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 101279, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 61279, 10, -4 },
              { 55443, 10, -4 },
              { 71279, 10, -4 },
              { 2866, 10, -3 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 91279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 106279, 10, -4 },
              { 116279, 10, -4 },
              { 131279, 10, -4 },
              { 136279, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 52087, 10, -4 },
              { 48101, 10, -4 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 57369, 10, -4 },
              { 73179, 10, -4 },
              { 73179, 10, -4 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 107356, 10, -4 },
              { 100453, 10, -4 },
              { 104379, 10, -4 },
              { 115202, 10, -4 },
              { 122105, 10, -4 },
              { 130202, 10, -4 },
              { 137105, 10, -4 },
              { 137356, 10, -4 },
              { 130453, 10, -4 },
              { 149379, 10, -4 }
            },
            y {
              { 14325, 10, -4 },
              { -3722, 10, -4 },
              { -35675, 10, -4 },
              { 21645, 10, -4 },
              { 30306, 10, -4 },
              { -15675, 10, -4 },
              { -675, 10, -4 },
              { 14325, 10, -4 },
              { 4325, 10, -4 },
              { -20675, 10, -4 },
              { -20675, 10, -4 },
              { -30675, 10, -4 },
              { -30675, 10, -4 },
              { -5675, 10, -4 },
              { -675, 10, -4 },
              { 9325, 10, -4 },
              { 4325, 10, -4 },
              { 12372, 10, -4 },
              { 4325, 10, -4 },
              { 9325, 10, -4 },
              { -4335, 10, -4 },
              { 12985, 10, -4 },
              { 4325, 10, -4 },
              { -4335, 10, -4 },
              { 12985, 10, -4 },
              { 12985, 10, -4 },
              { 12985, 10, -4 },
              { 21645, 10, -4 },
              { 30306, 10, -4 },
              { -14849, 10, -4 },
              { -21752, 10, -4 },
              { -21752, 10, -4 },
              { -14849, 10, -4 },
              { -29598, 10, -4 },
              { -36501, 10, -4 },
              { -36501, 10, -4 },
              { -29598, 10, -4 },
              { 18266, 10, -4 },
              { -9705, 10, -4 },
              { 18355, 10, -4 },
              { -9705, 10, -4 },
              { 18355, 10, -4 },
              { 19091, 10, -4 },
              { 15106, 10, -4 },
              { -1044, 10, -4 },
              { 6879, 10, -4 },
              { 10865, 10, -4 },
              { 1554, 10, -3 },
              { 19525, 10, -4 },
              { 36412, 10, -4 },
              { 32426, 10, -4 },
              { 35675, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                7,
                7,
                8,
                8,
                14,
                15,
                16,
                17,
                19,
                19,
                21,
                22,
                23,
                23
              },
              aid2 {
                15,
                17,
                14,
                20,
                16,
                20,
                15,
                16,
                18,
                18,
                21,
                22,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 494, 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 8
      },
      {
        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 2
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07BB0004400000000000000000000000001200000003C58
8000000000005801FC00001E06100800000C08E1DE0631F1B7C81608A4032662640083A0A9210A
B04998BC3864988B3822E0D9D187240C689002FBC8271080C00E08000000000000001000000000
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 "2-[2-[4-(2-chloro-4-morpholino-thieno[3,2-d]pyrimidin-6-yl
)anilino]ethoxy]ethanol"
      },
      {
        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 "2-[2-[4-[2-chloro-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimid
inyl]anilino]ethoxy]ethanol"
      },
      {
        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 "2-[2-[4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6
-yl)anilino]ethoxy]ethanol"
      },
      {
        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 "2-[2-[4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6
-yl)anilino]ethoxy]ethanol"
      },
      {
        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 "2-[2-[[4-(2-chloranyl-4-morpholin-4-yl-thieno[3,2-d]pyrimi
din-6-yl)phenyl]amino]ethoxy]ethanol"
      },
      {
        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 "2-[2-[4-(2-chloro-4-morpholino-thieno[3,2-d]pyrimidin-6-yl
)anilino]ethoxy]ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H23ClN4O3S/c21-20-23-16-13-17(29-18(16)19(24-2
0)25-6-10-28-11-7-25)14-1-3-15(4-2-14)22-5-9-27-12-8-26/h1-4,13,22,26H,5-12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XCGIAUGOXTWGRU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 32, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "434.1179395"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H23ClN4O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "434.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC=C(C=C4)NCCOCCO)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC=C(C=C4)NCCOCCO)Cl"
      },
      {
        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 { 108, 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 "434.1179395"
      }
    },
    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 1,
      tautomers -1
    }
  }
}