PC-Compounds ::= {
  {
    id {
      id cid 69346100
    },
    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
      },
      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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        2,
        3,
        5,
        8,
        16,
        17,
        33,
        34,
        13,
        16,
        35,
        16,
        19,
        9,
        10,
        25,
        11,
        12,
        26,
        27,
        28,
        14,
        29,
        15,
        30,
        14,
        15,
        31,
        32,
        18,
        19,
        20,
        21,
        36,
        22,
        37,
        23,
        38,
        24,
        39,
        24,
        40,
        41
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 10,
        below 25,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 66227, 10, -4 },
              { 61227, 10, -4 },
              { 71227, 10, -4 },
              { 47861, 10, -4 },
              { 74888, 10, -4 },
              { 57567, 10, -4 },
              { 39771, 10, -4 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 48907, 10, -4 },
              { 66227, 10, -4 },
              { 48907, 10, -4 },
              { 57567, 10, -4 },
              { 66227, 10, -4 },
              { 48907, 10, -4 },
              { 48907, 10, -4 },
              { 3808, 10, -3 },
              { 34013, 10, -4 },
              { 3308, 10, -3 },
              { 3989, 10, -3 },
              { 24067, 10, -4 },
              { 35823, 10, -4 },
              { 2, 10, 0 },
              { 25878, 10, -4 },
              { 57567, 10, -4 },
              { 52007, 10, -4 },
              { 43537, 10, -4 },
              { 45807, 10, -4 },
              { 71597, 10, -4 },
              { 43537, 10, -4 },
              { 71597, 10, -4 },
              { 43537, 10, -4 },
              { 74888, 10, -4 },
              { 80257, 10, -4 },
              { 62936, 10, -4 },
              { 26914, 10, -4 },
              { 46056, 10, -4 },
              { 20423, 10, -4 },
              { 39467, 10, -4 },
              { 13834, 10, -4 },
              { 23356, 10, -4 }
            },
            y {
              { 39115, 10, -4 },
              { 47776, 10, -4 },
              { 30455, 10, -4 },
              { -2083, 10, -3 },
              { 44115, 10, -4 },
              { -5885, 10, -4 },
              { -6817, 10, -4 },
              { 34115, 10, -4 },
              { 24115, 10, -4 },
              { 39115, 10, -4 },
              { 19115, 10, -4 },
              { 19115, 10, -4 },
              { 4115, 10, -4 },
              { 9115, 10, -4 },
              { 9115, 10, -4 },
              { -10885, 10, -4 },
              { -22909, 10, -4 },
              { -32044, 10, -4 },
              { -14249, 10, -4 },
              { -40135, 10, -4 },
              { -3309, 10, -3 },
              { -4927, 10, -3 },
              { -42225, 10, -4 },
              { -50315, 10, -4 },
              { 40315, 10, -4 },
              { 44485, 10, -4 },
              { 42215, 10, -4 },
              { 33746, 10, -4 },
              { 22215, 10, -4 },
              { 22215, 10, -4 },
              { 6015, 10, -4 },
              { 6015, 10, -4 },
              { 50315, 10, -4 },
              { 41015, 10, -4 },
              { -8985, 10, -4 },
              { -13601, 10, -4 },
              { -39486, 10, -4 },
              { -28074, 10, -4 },
              { -54286, 10, -4 },
              { -42873, 10, -4 },
              { -55979, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                7,
                7,
                8,
                9,
                9,
                11,
                12,
                13,
                13,
                17,
                18,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                16,
                17,
                16,
                19,
                10,
                11,
                12,
                14,
                15,
                14,
                15,
                19,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 494, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 5
      },
      {
        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 '00000371E07B30004000000000000000000000000001600000003060
0000000000000001D000001E04104000000C0CC5DA04BFD492C81442A802B4777474C288293F42
2009D801AB6CC98E2632C0BDB98D31086CD60358E9A798C8A08E08000000000000001000000000
000000000000000000'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 "1-[4-[(5-phenyloxazol-2-yl)amino]phenyl]ethanesulfonamide"
      },
      {
        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 "1-[4-[(5-phenyl-2-oxazolyl)amino]phenyl]ethanesulfonamide"
      },
      {
        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 "1-[4-[(5-phenyl-1,3-oxazol-2-yl)amino]phenyl]ethanesulfona
mide"
      },
      {
        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 "1-[4-[(5-phenyl-1,3-oxazol-2-yl)amino]phenyl]ethanesulfona
mide"
      },
      {
        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 "1-[4-[(5-phenyl-1,3-oxazol-2-yl)amino]phenyl]ethanesulfona
mide"
      },
      {
        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 "1-[4-[(5-phenyloxazol-2-yl)amino]phenyl]ethanesulfonamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H17N3O3S/c1-12(24(18,21)22)13-7-9-15(10-8-13)2
0-17-19-11-16(23-17)14-5-3-2-4-6-14/h2-12H,1H3,(H,19,20)(H2,18,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WGIPRZIWENSNJZ-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 { 28, 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 "343.09906259"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H17N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "343.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=CC=C(C=C1)NC2=NC=C(O2)C3=CC=CC=C3)S(=O)(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=CC=C(C=C1)NC2=NC=C(O2)C3=CC=CC=C3)S(=O)(=O)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 { 107, 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 "343.09906259"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}