PC-Compounds ::= {
  {
    id {
      id cid 73010930
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        3,
        4,
        12,
        22,
        15,
        23,
        18,
        8,
        10,
        14,
        8,
        9,
        11,
        13,
        12,
        16,
        11,
        18,
        27,
        19,
        15,
        28,
        17,
        29,
        17,
        20,
        30,
        31,
        24,
        21,
        32,
        21,
        33,
        34,
        35,
        36,
        37,
        25,
        38,
        39,
        40,
        41,
        42,
        26,
        43,
        44,
        45,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 100994, 10, -4 },
              { 45981, 10, -4 },
              { 108437, 10, -4 },
              { 93551, 10, -4 },
              { 77852, 10, -4 },
              { 71962, 10, -4 },
              { 81424, 10, -4 },
              { 71962, 10, -4 },
              { 8453, 10, -3 },
              { 81424, 10, -4 },
              { 8726, 10, -3 },
              { 94315, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 77852, 10, -4 },
              { 54641, 10, -4 },
              { 8453, 10, -3 },
              { 97422, 10, -4 },
              { 80958, 10, -4 },
              { 90744, 10, -4 },
              { 107672, 10, -4 },
              { 3732, 10, -3 },
              { 94315, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 9346, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 71785, 10, -4 },
              { 49272, 10, -4 },
              { 103489, 10, -4 },
              { 76818, 10, -4 },
              { 9267, 10, -3 },
              { 103058, 10, -4 },
              { 111813, 10, -4 },
              { 112287, 10, -4 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 93037, 10, -4 },
              { 100382, 10, -4 },
              { 95594, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 6388, 10, -4 },
              { 4216, 10, -4 },
              { 13066, 10, -4 },
              { -29, 10, -3 },
              { -30779, 10, -4 },
              { -10784, 10, -4 },
              { 2264, 10, -4 },
              { -784, 10, -4 },
              { 11769, 10, -4 },
              { -13831, 10, -4 },
              { -5784, 10, -4 },
              { 13831, 10, -4 },
              { 4216, 10, -4 },
              { -15784, 10, -4 },
              { -784, 10, -4 },
              { 19212, 10, -4 },
              { -10784, 10, -4 },
              { -23336, 10, -4 },
              { 23336, 10, -4 },
              { 28717, 10, -4 },
              { 30779, 10, -4 },
              { -1055, 10, -4 },
              { -784, 10, -4 },
              { -25398, 10, -4 },
              { 4216, 10, -4 },
              { -784, 10, -4 },
              { -5784, 10, -4 },
              { 10416, 10, -4 },
              { -21984, 10, -4 },
              { 17933, 10, -4 },
              { -13884, 10, -4 },
              { 24615, 10, -4 },
              { 33332, 10, -4 },
              { 36672, 10, -4 },
              { -5196, 10, -4 },
              { -567, 10, -3 },
              { 3086, 10, -4 },
              { -5533, 10, -4 },
              { -5533, 10, -4 },
              { -31465, 10, -4 },
              { -26677, 10, -4 },
              { -19332, 10, -4 },
              { 8966, 10, -4 },
              { 8966, 10, -4 },
              { 4586, 10, -4 },
              { -3884, 10, -4 },
              { -6153, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                6,
                7,
                7,
                8,
                9,
                9,
                10,
                12,
                13,
                14,
                15,
                16,
                19,
                20
              },
              aid2 {
                8,
                10,
                14,
                8,
                11,
                13,
                12,
                16,
                11,
                19,
                15,
                17,
                17,
                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 { 599, 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 4
      },
      {
        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 0
      },
      {
        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 '00000371E07A38004000000000000000000000000001600000003C40
0000000000005801F000001E04000000000C0CE1DE06BEC7B30C1C0AA803B4774470C28820372A
3008D839BE6CD80C26F2E4B5BB863928E6C019C8E98798C9F09E80000000000400000000000000
080000000000000000'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 "1-[1-(2-methylsulfonylphenyl)-7-propoxy-indolizin-3-yl]eth
anone"
      },
      {
        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 "1-[1-(2-methylsulfonylphenyl)-7-propoxy-3-indolizinyl]etha
none"
      },
      {
        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 "1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]etha
none"
      },
      {
        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 "1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]etha
none"
      },
      {
        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 "1-[1-(2-methylsulfonylphenyl)-7-propoxy-indolizin-3-yl]eth
anone"
      },
      {
        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 "1-[1-(2-mesylphenyl)-7-propoxy-indolizin-3-yl]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17
(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KHWCPNJRJCNVRI-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 { 42, 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 "371.11912932"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H21NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "371.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCOC1=CC2=C(C=C(N2C=C1)C(=O)C)C3=CC=CC=C3S(=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 "CCCOC1=CC2=C(C=C(N2C=C1)C(=O)C)C3=CC=CC=C3S(=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 { 732, 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 "371.11912932"
      }
    },
    count {
      heavy-atom 26,
      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 2
    }
  }
}