PC-Compounds ::= {
  {
    id {
      id cid 11717831
    },
    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 {
        s,
        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,
        c,
        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,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        26,
        26,
        26
      },
      aid2 {
        22,
        26,
        12,
        13,
        27,
        22,
        23,
        23,
        39,
        40,
        24,
        25,
        27,
        43,
        44,
        10,
        11,
        12,
        28,
        11,
        29,
        30,
        31,
        32,
        33,
        34,
        14,
        15,
        17,
        35,
        18,
        36,
        17,
        18,
        19,
        37,
        38,
        20,
        21,
        22,
        24,
        23,
        25,
        27,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        triple,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 59641, 10, -4 },
              { 49641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 6063, 10, -3 },
              { 65467, 10, -4 },
              { 60718, 10, -4 },
              { 48564, 10, -4 },
              { 43815, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 2866, 10, -3 },
              { 23291, 10, -4 },
              { 57196, 10, -4 },
              { 61181, 10, -4 },
              { 77331, 10, -4 },
              { 66592, 10, -4 }
            },
            y {
              { -2778, 10, -3 },
              { 3222, 10, -3 },
              { -3778, 10, -3 },
              { -2778, 10, -3 },
              { -2778, 10, -3 },
              { -278, 10, -3 },
              { -278, 10, -3 },
              { -5278, 10, -3 },
              { 4722, 10, -3 },
              { 5588, 10, -3 },
              { 5588, 10, -3 },
              { 3722, 10, -3 },
              { 2222, 10, -3 },
              { 1722, 10, -3 },
              { 1722, 10, -3 },
              { 222, 10, -3 },
              { 722, 10, -3 },
              { 722, 10, -3 },
              { -778, 10, -3 },
              { -1278, 10, -3 },
              { -1278, 10, -3 },
              { -2278, 10, -3 },
              { -2278, 10, -3 },
              { -778, 10, -3 },
              { -778, 10, -3 },
              { -3778, 10, -3 },
              { -4278, 10, -3 },
              { 45615, 10, -4 },
              { 5376, 10, -3 },
              { 61986, 10, -4 },
              { 61986, 10, -4 },
              { 5376, 10, -3 },
              { 31394, 10, -4 },
              { 38296, 10, -4 },
              { 2032, 10, -3 },
              { 2032, 10, -3 },
              { 412, 10, -3 },
              { 412, 10, -3 },
              { -3398, 10, -3 },
              { -2468, 10, -3 },
              { -36704, 10, -4 },
              { -43606, 10, -4 },
              { -5588, 10, -3 },
              { -5588, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                13,
                13,
                14,
                15,
                16,
                16,
                19,
                19,
                20,
                21
              },
              aid2 {
                22,
                23,
                14,
                15,
                17,
                18,
                17,
                18,
                20,
                21,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 629, 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 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 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 "2021.10.14"
        },
        value binary '00000371E07BB0004000000000000000000018000000000000003C40
0000000000000001C000001E04100000000D04A5DA02B1B792481408B80623727400A2D8296128
30089830264C988CA662E4B19B863828E4D013E8E82F90C0F00EA0000000000000004000000000
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-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2
-pyridyl]sulfanyl]acetamide"
      },
      {
        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-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2
-pyridinyl]thio]acetamide"
      },
      {
        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-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyr
idin-2-yl]sulfanylacetamide"
      },
      {
        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-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyr
idin-2-yl]sulfanylacetamide"
      },
      {
        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-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]py
ridin-2-yl]sulfanylethanamide"
      },
      {
        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-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2
-pyridyl]thio]acetamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-
1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2
,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZTYHZMAZUWOXNC-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 { 26, 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 "379.11029598"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H17N5O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "379.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)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 "C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)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 { 164, 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 "379.11029598"
      }
    },
    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
    }
  }
}