PC-Compounds ::= {
  {
    id {
      id cid 44460107
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        29,
        29,
        30
      },
      aid2 {
        24,
        30,
        11,
        19,
        25,
        28,
        28,
        11,
        20,
        19,
        21,
        38,
        22,
        9,
        10,
        13,
        11,
        12,
        14,
        15,
        16,
        31,
        17,
        32,
        16,
        33,
        18,
        34,
        35,
        18,
        36,
        37,
        20,
        22,
        23,
        39,
        40,
        27,
        26,
        28,
        27,
        41,
        42,
        29,
        43,
        30,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 63943, 10, -4 },
              { 44846, 10, -4 },
              { 57132, 10, -4 },
              { 72956, 10, -4 },
              { 28666, 10, -4 },
              { 47634, 10, -4 },
              { 2, 10, 0 },
              { 45416, 10, -4 },
              { 36756, 10, -4 },
              { 45416, 10, -4 },
              { 36756, 10, -4 },
              { 28096, 10, -4 },
              { 54355, 10, -4 },
              { 36756, 10, -4 },
              { 54355, 10, -4 },
              { 28096, 10, -4 },
              { 63416, 10, -4 },
              { 63416, 10, -4 },
              { 41756, 10, -4 },
              { 31756, 10, -4 },
              { 43566, 10, -4 },
              { 25878, 10, -4 },
              { 49444, 10, -4 },
              { 58943, 10, -4 },
              { 612, 10, -2 },
              { 49161, 10, -4 },
              { 55322, 10, -4 },
              { 6301, 10, -3 },
              { 48116, 10, -4 },
              { 57252, 10, -4 },
              { 22726, 10, -4 },
              { 54284, 10, -4 },
              { 36756, 10, -4 },
              { 54284, 10, -4 },
              { 22726, 10, -4 },
              { 68773, 10, -4 },
              { 68773, 10, -4 },
              { 538, 10, -2 },
              { 38426, 10, -4 },
              { 39259, 10, -4 },
              { 6634, 10, -3 },
              { 65507, 10, -4 },
              { 44554, 10, -4 },
              { 42747, 10, -4 },
              { 58541, 10, -4 }
            },
            y {
              { -57411, 10, -4 },
              { 28617, 10, -4 },
              { -31525, 10, -4 },
              { -3857, 10, -3 },
              { 28617, 10, -4 },
              { 11017, 10, -4 },
              { 2927, 10, -4 },
              { 49495, 10, -4 },
              { 44495, 10, -4 },
              { 59495, 10, -4 },
              { 34495, 10, -4 },
              { 49495, 10, -4 },
              { 44149, 10, -4 },
              { 64495, 10, -4 },
              { 64842, 10, -4 },
              { 59495, 10, -4 },
              { 49287, 10, -4 },
              { 59704, 10, -4 },
              { 19107, 10, -4 },
              { 19107, 10, -4 },
              { 1881, 10, -4 },
              { 11017, 10, -4 },
              { -6209, 10, -4 },
              { -4875, 10, -3 },
              { -22389, 10, -4 },
              { -50829, 10, -4 },
              { -14299, 10, -4 },
              { -39615, 10, -4 },
              { -60775, 10, -4 },
              { -64842, 10, -4 },
              { 46395, 10, -4 },
              { 37949, 10, -4 },
              { 70695, 10, -4 },
              { 71042, 10, -4 },
              { 62595, 10, -4 },
              { 46166, 10, -4 },
              { 62824, 10, -4 },
              { 11665, 10, -4 },
              { 5348, 10, -4 },
              { -2579, 10, -4 },
              { -25856, 10, -4 },
              { -17929, 10, -4 },
              { -46681, 10, -4 },
              { -63875, 10, -4 },
              { -70906, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                5,
                5,
                8,
                8,
                8,
                9,
                10,
                10,
                12,
                13,
                14,
                15,
                17,
                19,
                24,
                26,
                29
              },
              aid2 {
                24,
                30,
                11,
                19,
                11,
                20,
                9,
                10,
                13,
                12,
                14,
                15,
                16,
                17,
                16,
                18,
                18,
                20,
                26,
                29,
                30
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 723, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 6
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07B30004000000000000000000000000001624000003060
00000000000000C1F400001E04100000000C08E5DE06B08DD2C81448FC1725F25C04A388A02F78
304888B9AD5CD90EE6B2E4B5399F3928E4C601F8A98798C8E08E80000200001000000000040000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[[4-cyano-2-(1-naphthyl)oxazol-5-yl]amino]but-2-ynyl
 thiophene-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-thiophenecarboxylic acid
 4-[[4-cyano-2-(1-naphthalenyl)-5-oxazolyl]amino]but-2-ynyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(4-cyano-2-naphthalen-1-yl-1,3-oxazol-5-yl)amino]but-2-
ynyl thiophene-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(4-cyano-2-naphthalen-1-yl-1,3-oxazol-5-yl)amino]but-2-
ynyl thiophene-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[(4-cyano-2-naphthalen-1-yl-1,3-oxazol-5-yl)amino]but-2-
ynyl thiophene-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "thiophene-2-carboxylic acid
 4-[[4-cyano-2-(1-naphthyl)oxazol-5-yl]amino]but-2-ynyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H15N3O3S/c24-15-19-22(25-12-3-4-13-28-23(27)20
-11-6-14-30-20)29-21(26-19)18-10-5-8-16-7-1-2-9-17(16)18/h1-2,5-11,14,25H,12-1
3H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YULGSVZRLVDWKY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 58, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "413.08341252"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H15N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "413.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C=CC=C2C3=NC(=C(O3)NCC#CCOC(=O)C4=CC=CS4)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C=CC=C2C3=NC(=C(O3)NCC#CCOC(=O)C4=CC=CS4)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 "2021.05.07"
        },
        value fval { 116, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "413.08341252"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}