PC-Compounds ::= {
  {
    id {
      id cid 790989
    },
    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
      },
      element {
        cl,
        s,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        21,
        13,
        16,
        9,
        13,
        15,
        31,
        32,
        22,
        7,
        8,
        9,
        23,
        8,
        24,
        25,
        26,
        27,
        10,
        11,
        28,
        12,
        14,
        13,
        15,
        17,
        18,
        16,
        22,
        19,
        29,
        20,
        30,
        21,
        33,
        21,
        34
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4732, 10, -3 },
              { 65443, 10, -4 },
              { 4732, 10, -3 },
              { 6855, 10, -3 },
              { 91279, 10, -4 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 3866, 10, -3 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 65443, 10, -4 },
              { 71279, 10, -4 },
              { 55981, 10, -4 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 81279, 10, -4 },
              { 28395, 10, -4 },
              { 18923, 10, -4 },
              { 14174, 10, -4 },
              { 2025, 10, -3 },
              { 2975, 10, -3 },
              { 33291, 10, -4 },
              { 6135, 10, -3 },
              { 33291, 10, -4 },
              { 74616, 10, -4 },
              { 64409, 10, -4 },
              { 6135, 10, -3 },
              { 33291, 10, -4 }
            },
            y {
              { 3433, 10, -3 },
              { -23717, 10, -4 },
              { -2567, 10, -3 },
              { 1883, 10, -4 },
              { -1567, 10, -3 },
              { -2567, 10, -3 },
              { -2567, 10, -3 },
              { -3433, 10, -3 },
              { -2067, 10, -3 },
              { -1067, 10, -3 },
              { -567, 10, -3 },
              { -1067, 10, -3 },
              { -2067, 10, -3 },
              { 433, 10, -3 },
              { -7623, 10, -4 },
              { -1567, 10, -3 },
              { 933, 10, -3 },
              { 933, 10, -3 },
              { 1933, 10, -3 },
              { 1933, 10, -3 },
              { 2433, 10, -3 },
              { -1567, 10, -3 },
              { -19681, 10, -4 },
              { -19564, 10, -4 },
              { -2779, 10, -3 },
              { -38315, 10, -4 },
              { -38315, 10, -4 },
              { -757, 10, -3 },
              { 623, 10, -3 },
              { 623, 10, -3 },
              { 3161, 10, -4 },
              { 6497, 10, -4 },
              { 2243, 10, -3 },
              { 2243, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                9,
                10,
                11,
                12,
                12,
                14,
                14,
                15,
                17,
                18,
                19,
                20
              },
              aid2 {
                13,
                16,
                9,
                13,
                10,
                11,
                12,
                13,
                15,
                17,
                18,
                16,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 466, 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 4
      },
      {
        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 2
      },
      {
        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 '00000371C07B00004400000000000000000018000001200000003C40
0000000000005801FC00001C06100000000D0A815E2030C1D2481008B40724624400A3D0A0610F
3808983430669808A062E1D3D184240C608000E8C80F1080C00E84000000000000000800000000
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 "3-amino-4-(4-chlorophenyl)-6-cyclopropyl-thieno[2,3-b]pyri
dine-2-carbonitrile"
      },
      {
        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 "3-amino-4-(4-chlorophenyl)-6-cyclopropyl-2-thieno[2,3-b]py
ridinecarbonitrile"
      },
      {
        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 "3-amino-4-(4-chlorophenyl)-6-cyclopropylthieno[2,3-b]pyrid
ine-2-carbonitrile"
      },
      {
        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 "3-amino-4-(4-chlorophenyl)-6-cyclopropylthieno[2,3-b]pyrid
ine-2-carbonitrile"
      },
      {
        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 "3-azanyl-4-(4-chlorophenyl)-6-cyclopropyl-thieno[2,3-b]pyr
idine-2-carbonitrile"
      },
      {
        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 "3-amino-4-(4-chlorophenyl)-6-cyclopropyl-thieno[2,3-b]pyri
dine-2-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H12ClN3S/c18-11-5-3-9(4-6-11)12-7-13(10-1-2-10
)21-17-15(12)16(20)14(8-19)22-17/h3-7,10H,1-2,20H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AYQQGYIYYGFQGA-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 { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "325.0440463"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H12ClN3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "325.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC1C2=NC3=C(C(=C2)C4=CC=C(C=C4)Cl)C(=C(S3)C#N)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC1C2=NC3=C(C(=C2)C4=CC=C(C=C4)Cl)C(=C(S3)C#N)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 { 909, 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 "325.0440463"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}