PC-Compounds ::= {
  {
    id {
      id cid 654950
    },
    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,
        n,
        n,
        n,
        n,
        n,
        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,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        24,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        14,
        20,
        25,
        26,
        23,
        25,
        6,
        10,
        12,
        13,
        10,
        21,
        14,
        21,
        23,
        24,
        41,
        11,
        13,
        14,
        15,
        16,
        28,
        18,
        29,
        19,
        30,
        18,
        19,
        22,
        31,
        32,
        23,
        33,
        34,
        35,
        36,
        37,
        38,
        25,
        39,
        40,
        27,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 72764, 10, -4 },
              { 786, 10, -2 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 7587, 10, -3 },
              { 72764, 10, -4 },
              { 54641, 10, -4 },
              { 85655, 10, -4 },
              { 69192, 10, -4 },
              { 82083, 10, -4 },
              { 88762, 10, -4 },
              { 72298, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 8519, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 7469, 10, -3 },
              { 89796, 10, -4 },
              { 63125, 10, -4 },
              { 94828, 10, -4 },
              { 68158, 10, -4 },
              { 39875, 10, -4 },
              { 4386, 10, -3 },
              { 40611, 10, -4 },
              { 79297, 10, -4 },
              { 87116, 10, -4 },
              { 91083, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 31951, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 }
            },
            y {
              { 3034, 10, -4 },
              { 48034, 10, -4 },
              { 23034, 10, -4 },
              { 33034, 10, -4 },
              { -25013, 10, -4 },
              { -16966, 10, -4 },
              { -26966, 10, -4 },
              { -11966, 10, -4 },
              { 23034, 10, -4 },
              { -21966, 10, -4 },
              { -11966, 10, -4 },
              { -34518, 10, -4 },
              { -8919, 10, -4 },
              { -6966, 10, -4 },
              { -36581, 10, -4 },
              { -41962, 10, -4 },
              { -53529, 10, -4 },
              { -46086, 10, -4 },
              { -51467, 10, -4 },
              { 8034, 10, -4 },
              { -21966, 10, -4 },
              { -63034, 10, -4 },
              { 18034, 10, -4 },
              { 33034, 10, -4 },
              { 38034, 10, -4 },
              { 53034, 10, -4 },
              { 63034, 10, -4 },
              { -3025, 10, -4 },
              { -31966, 10, -4 },
              { -40683, 10, -4 },
              { -47364, 10, -4 },
              { -56081, 10, -4 },
              { 9111, 10, -4 },
              { 2208, 10, -4 },
              { -25066, 10, -4 },
              { -6496, 10, -3 },
              { -68927, 10, -4 },
              { -61108, 10, -4 },
              { 31957, 10, -4 },
              { 3886, 10, -3 },
              { 19934, 10, -4 },
              { 54111, 10, -4 },
              { 47208, 10, -4 },
              { 63034, 10, -4 },
              { 69234, 10, -4 },
              { 63034, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                7,
                8,
                8,
                10,
                11,
                11,
                12,
                12,
                15,
                16,
                17,
                17
              },
              aid2 {
                6,
                10,
                13,
                10,
                21,
                14,
                21,
                11,
                13,
                14,
                15,
                16,
                18,
                19,
                18,
                19
              }
            }
          }
        }
      }
    },
    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 { 515, 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 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 '00000371E07BB0004000000000000000000000000001600000003C40
0000000000005801FC00001E04180000000C08E5DB06BFF9DEC81408AA0237F77C0092D42B718A
B01DD8B0A864988A28E2E0D9F187A40C689E02F8C8271080000E08000000000000001000000000
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 "ethyl
 2-[[2-[1-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate"
      },
      {
        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-[[1-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]th
io]-1-oxoethyl]amino]acetic acid ethyl ester"
      },
      {
        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 "ethyl
 2-[[2-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]a
cetate"
      },
      {
        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 "ethyl
 2-[[2-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]a
cetate"
      },
      {
        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 "ethyl
 2-[2-[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylethanoylamino]e
thanoate"
      },
      {
        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-[[1-(p-tolyl)pyrazolo[3,4-d]pyrimidin-4-yl]thio]acet
yl]amino]acetic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H19N5O3S/c1-3-26-16(25)9-19-15(24)10-27-18-14-
8-22-23(17(14)20-11-21-18)13-6-4-12(2)5-7-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NPHCZNOPEREMOT-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 { 27, 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 "385.12086066"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H19N5O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "385.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CNC(=O)CSC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CNC(=O)CSC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 124, 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 "385.12086066"
      }
    },
    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
    }
  }
}