PC-Compounds ::= {
  {
    id {
      id cid 56970059
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        1,
        1,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        2,
        3,
        8,
        15,
        17,
        22,
        16,
        22,
        9,
        16,
        28,
        10,
        11,
        12,
        13,
        12,
        24,
        13,
        25,
        26,
        27,
        16,
        17,
        18,
        29,
        30,
        31,
        19,
        20,
        32,
        21,
        33,
        21,
        34,
        35,
        23,
        36,
        37,
        38
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 4732, 10, -3 },
              { 2732, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 4352, 10, -3 },
              { 3732, 10, -3 },
              { 3112, 10, -3 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 66401, 10, -4 },
              { 68671, 10, -4 },
              { 60201, 10, -4 }
            },
            y {
              { 325, 10, -2 },
              { 325, 10, -2 },
              { 325, 10, -2 },
              { -225, 10, -2 },
              { -75, 10, -2 },
              { -375, 10, -2 },
              { -75, 10, -2 },
              { 225, 10, -2 },
              { 25, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 75, 10, -2 },
              { 75, 10, -2 },
              { -225, 10, -2 },
              { 425, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { -275, 10, -2 },
              { -375, 10, -2 },
              { -375, 10, -2 },
              { -425, 10, -2 },
              { -275, 10, -2 },
              { -225, 10, -2 },
              { 206, 10, -2 },
              { 206, 10, -2 },
              { 44, 10, -2 },
              { 44, 10, -2 },
              { -106, 10, -2 },
              { 425, 10, -2 },
              { 487, 10, -2 },
              { 425, 10, -2 },
              { -244, 10, -2 },
              { -406, 10, -2 },
              { -406, 10, -2 },
              { -487, 10, -2 },
              { -27869, 10, -4 },
              { -194, 10, -2 },
              { -17131, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                10,
                11,
                14,
                14,
                17,
                18,
                19,
                20
              },
              aid2 {
                10,
                11,
                12,
                13,
                12,
                13,
                17,
                18,
                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 { 531, 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 5
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07A38004000000000000000000000000000000000003060
00000000000000014000001E04100000000C0C81D800B2CF82C0040A880225D25870C20800252A
10088819066CC80C2636E4B59B863B68E6F411C8E98798C8208E00040000000800000008000000
100000000000000000'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-[(4-methylsulfonylphenyl)carbamoyl]phenyl] acetate"
      },
      {
        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 "acetic acid
 [2-[(4-methylsulfonylanilino)-oxomethyl]phenyl] 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 "[2-[(4-methylsulfonylphenyl)carbamoyl]phenyl] acetate"
      },
      {
        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-[(4-methylsulfonylphenyl)carbamoyl]phenyl] acetate"
      },
      {
        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-[(4-methylsulfonylphenyl)carbamoyl]phenyl] ethanoate"
      },
      {
        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 "acetic acid [2-[(4-mesylphenyl)carbamoyl]phenyl] 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/C16H15NO5S/c1-11(18)22-15-6-4-3-5-14(15)16(19)17-
12-7-9-13(10-8-12)23(2,20)21/h3-10H,1-2H3,(H,17,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XPQIILLWMOSZLP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 16, 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 "333.06709375"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H15NO5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "333.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)OC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)OC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C"
      },
      {
        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 { 979, 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 "333.06709375"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}