PC-Compounds ::= {
  {
    id {
      id cid 11502243
    },
    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
      },
      element {
        cl,
        s,
        f,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        25
      },
      aid2 {
        26,
        20,
        26,
        24,
        12,
        13,
        14,
        9,
        16,
        39,
        16,
        25,
        20,
        25,
        27,
        10,
        11,
        28,
        12,
        29,
        30,
        13,
        31,
        32,
        33,
        34,
        35,
        36,
        15,
        37,
        38,
        18,
        19,
        17,
        20,
        21,
        22,
        40,
        23,
        41,
        26,
        42,
        24,
        27,
        24,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 9726, 10, -3 },
              { 81424, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 81424, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 8726, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 8335, 10, -3 },
              { 14631, 10, -4 },
              { 49272, 10, -4 }
            },
            y {
              { -35, 10, -1 },
              { -43047, 10, -4 },
              { 45, 10, -1 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { -3, 10, 0 },
              { -45, 10, -1 },
              { 4, 10, 0 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { -25, 10, -1 },
              { -3, 10, 0 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { -4, 10, 0 },
              { -26953, 10, -4 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 35, 10, -1 },
              { -4, 10, 0 },
              { -35, 10, -1 },
              { 35, 10, -1 },
              { -162, 10, -2 },
              { -1975, 10, -3 },
              { -1975, 10, -3 },
              { -1077, 10, -4 },
              { 5826, 10, -4 },
              { -8923, 10, -4 },
              { -15826, 10, -4 },
              { 9749, 10, -4 },
              { 9749, 10, -4 },
              { 6077, 10, -4 },
              { -826, 10, -4 },
              { -119, 10, -2 },
              { 169, 10, -2 },
              { 169, 10, -2 },
              { -2106, 10, -3 },
              { 331, 10, -2 },
              { -431, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                7,
                7,
                15,
                15,
                16,
                17,
                17,
                18,
                19,
                21,
                22,
                23
              },
              aid2 {
                20,
                26,
                16,
                25,
                20,
                25,
                18,
                19,
                17,
                20,
                21,
                22,
                23,
                26,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 552, 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 4
      },
      {
        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 '00000371E07B81004400000000000000000000000001200000003C58
8000000000005801FC00001D06100000000C2AC15A2C35B1D7C81008B40622636400A3D0A9710D
B849D8B828469888A8A2E1DBD184240C689002E8C82F1080400E00000200000000000000040000
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 "5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piper
idyl]methyl]-2-fluoro-benzonitrile"
      },
      {
        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 "5-[[4-[(6-chloro-4-thieno[2,3-d]pyrimidinyl)amino]-1-piper
idinyl]methyl]-2-fluorobenzonitrile"
      },
      {
        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 "5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidi
n-1-yl]methyl]-2-fluorobenzonitrile"
      },
      {
        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 "5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidi
n-1-yl]methyl]-2-fluorobenzonitrile"
      },
      {
        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 "5-[[4-[(6-chloranylthieno[2,3-d]pyrimidin-4-yl)amino]piper
idin-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile"
      },
      {
        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 "5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidi
no]methyl]-2-fluoro-benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)
25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,2
3,24,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IENZFHBNCRQMNP-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 { 47, 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 "401.0877226"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H17ClFN5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "401.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N"
      },
      {
        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 { 931, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "401.0877226"
      }
    },
    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
    }
  }
}