PC-Compounds ::= {
  {
    id {
      id cid 1222720
    },
    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,
        47,
        48
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        10,
        16,
        7,
        15,
        20,
        30,
        14,
        20,
        10,
        14,
        31,
        13,
        9,
        12,
        16,
        10,
        20,
        13,
        14,
        15,
        18,
        19,
        17,
        21,
        32,
        22,
        23,
        24,
        33,
        25,
        34,
        35,
        36,
        37,
        27,
        38,
        28,
        39,
        26,
        40,
        26,
        41,
        42,
        29,
        43,
        29,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          47,
          48
        },
        conformers {
          {
            x {
              { 2366, 10, -3 },
              { 46349, 10, -4 },
              { 53692, 10, -4 },
              { 25526, 10, -4 },
              { 4834, 10, -3 },
              { 39538, 10, -4 },
              { 54439, 10, -4 },
              { 2866, 10, -3 },
              { 3675, 10, -3 },
              { 3366, 10, -3 },
              { 41349, 10, -4 },
              { 2866, 10, -3 },
              { 51349, 10, -4 },
              { 35471, 10, -4 },
              { 38258, 10, -4 },
              { 2057, 10, -3 },
              { 57226, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 46261, 10, -4 },
              { 28748, 10, -4 },
              { 67172, 10, -4 },
              { 53159, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 7305, 10, -3 },
              { 59037, 10, -4 },
              { 68982, 10, -4 },
              { 63203, 10, -4 },
              { 45704, 10, -4 },
              { 14674, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 30664, 10, -4 },
              { 22851, 10, -4 },
              { 26832, 10, -4 },
              { 69693, 10, -4 },
              { 46993, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 79216, 10, -4 },
              { 56515, 10, -4 },
              { 72626, 10, -4 },
              { 61287, 10, -4 },
              { 691, 10, -2 },
              { 65119, 10, -4 }
            },
            y {
              { 2342, 10, -4 },
              { 43046, 10, -4 },
              { -3567, 10, -4 },
              { 20613, 10, -4 },
              { -2004, 10, -3 },
              { 10432, 10, -4 },
              { 37168, 10, -4 },
              { -13046, 10, -4 },
              { -7168, 10, -4 },
              { 2342, 10, -4 },
              { 27658, 10, -4 },
              { -23046, 10, -4 },
              { 27658, 10, -4 },
              { 19568, 10, -4 },
              { 37168, 10, -4 },
              { -7168, 10, -4 },
              { 19568, 10, -4 },
              { -28046, 10, -4 },
              { -28046, 10, -4 },
              { -10259, 10, -4 },
              { 40259, 10, -4 },
              { 20613, 10, -4 },
              { 10432, 10, -4 },
              { -38046, 10, -4 },
              { -38046, 10, -4 },
              { -43046, 10, -4 },
              { 12523, 10, -4 },
              { 2342, 10, -4 },
              { 3387, 10, -4 },
              { -6657, 10, -4 },
              { 9784, 10, -4 },
              { -9084, 10, -4 },
              { -24946, 10, -4 },
              { -24946, 10, -4 },
              { 46155, 10, -4 },
              { 42175, 10, -4 },
              { 34362, 10, -4 },
              { 26277, 10, -4 },
              { 9784, 10, -4 },
              { -41146, 10, -4 },
              { -41146, 10, -4 },
              { -49246, 10, -4 },
              { 13171, 10, -4 },
              { -3322, 10, -4 },
              { -1629, 10, -4 },
              { -12554, 10, -4 },
              { -8573, 10, -4 },
              { -761, 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,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                7,
                8,
                8,
                9,
                11,
                11,
                12,
                12,
                17,
                17,
                18,
                19,
                22,
                23,
                24,
                25,
                27,
                28
              },
              aid2 {
                10,
                16,
                7,
                15,
                13,
                9,
                16,
                10,
                13,
                15,
                18,
                19,
                22,
                23,
                24,
                25,
                27,
                28,
                26,
                26,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 606, 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 6
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B38004000000000000000000000000001624000003060
0000000000000001F400001E04140000000C0C85DE02B28D92D00408AD03A5F25A008300806528
19289831244CDA0826BEE8F59B8431C866E419E8E94798C8E08E80000000000000000000000000
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 "methyl
 2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-4-phenyl-thiophene-3-carbox
ylate"
      },
      {
        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-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-4-ph
enyl-3-thiophenecarboxylic acid methyl 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 "methyl
 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carbo
xylate"
      },
      {
        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 "methyl
 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carbo
xylate"
      },
      {
        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 "methyl
 2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-4-phenyl-thiophene-3-car
boxylate"
      },
      {
        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-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-4-phenyl
-thiophene-3-carboxylic acid methyl 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/C23H18N2O4S/c1-14-18(20(25-29-14)16-11-7-4-8-12-1
6)21(26)24-22-19(23(27)28-2)17(13-30-22)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,24,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BEOZAXAVDAIVNH-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 { 53, 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 "418.09872823"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H18N2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "418.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3=C(C(=CS3)C4=CC=CC=C4)C(=
O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3=C(C(=CS3)C4=CC=CC=C4)C(=
O)OC"
      },
      {
        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 { 11, 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 "418.09872823"
      }
    },
    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
    }
  }
}