PC-Compounds ::= {
  {
    id {
      id cid 9106949
    },
    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,
        o,
        n,
        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,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        2,
        3,
        7,
        12,
        18,
        19,
        18,
        21,
        26,
        8,
        9,
        10,
        27,
        28,
        11,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        13,
        14,
        15,
        35,
        16,
        36,
        17,
        18,
        17,
        37,
        38,
        20,
        39,
        40,
        21,
        22,
        23,
        24,
        41,
        25,
        42,
        25,
        43,
        44,
        45,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 71962, 10, -4 },
              { 81962, 10, -4 },
              { 61962, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 80052, 10, -4 },
              { 63871, 10, -4 },
              { 76962, 10, -4 },
              { 66962, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 83152, 10, -4 },
              { 85716, 10, -4 },
              { 58207, 10, -4 },
              { 60771, 10, -4 },
              { 83026, 10, -4 },
              { 76313, 10, -4 },
              { 6761, 10, -3 },
              { 60897, 10, -4 },
              { 57932, 10, -4 },
              { 85991, 10, -4 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 24806, 10, -4 },
              { 24806, 10, -4 },
              { 24806, 10, -4 },
              { -15194, 10, -4 },
              { -194, 10, -4 },
              { -30194, 10, -4 },
              { 34806, 10, -4 },
              { 40684, 10, -4 },
              { 40684, 10, -4 },
              { 50194, 10, -4 },
              { 50194, 10, -4 },
              { 14806, 10, -4 },
              { 9806, 10, -4 },
              { 9806, 10, -4 },
              { -194, 10, -4 },
              { -194, 10, -4 },
              { -5194, 10, -4 },
              { -5194, 10, -4 },
              { -20194, 10, -4 },
              { -30194, 10, -4 },
              { -35194, 10, -4 },
              { -35194, 10, -4 },
              { -45194, 10, -4 },
              { -45194, 10, -4 },
              { -50194, 10, -4 },
              { -35194, 10, -4 },
              { 35314, 10, -4 },
              { 43205, 10, -4 },
              { 43205, 10, -4 },
              { 35314, 10, -4 },
              { 51483, 10, -4 },
              { 5636, 10, -3 },
              { 5636, 10, -3 },
              { 51483, 10, -4 },
              { 12906, 10, -4 },
              { 12906, 10, -4 },
              { -3294, 10, -4 },
              { -11394, 10, -4 },
              { -14368, 10, -4 },
              { -21271, 10, -4 },
              { -32094, 10, -4 },
              { -48294, 10, -4 },
              { -48294, 10, -4 },
              { -56394, 10, -4 },
              { -29825, 10, -4 },
              { -38294, 10, -4 },
              { -40564, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                14,
                15,
                16,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                13,
                14,
                15,
                16,
                17,
                17,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 567, 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 0
      },
      {
        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 7
      },
      {
        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 '00000371E07A38004000000000000000000000000001600000003060
00000000000000014000001E04004000000C04E1D806320F82000402880220D208704208102420
000888190E08C80C273284B51A86312025C01188A98788C8208E00000080000800000000010000
100000000000000000'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 "(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate"
      },
      {
        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 "3-(1-pyrrolidinylsulfonyl)benzoic acid
 (2-methoxyphenyl)methyl 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 "(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate"
      },
      {
        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 "(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate"
      },
      {
        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 "(2-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate"
      },
      {
        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 "3-pyrrolidinosulfonylbenzoic acid o-anisyl 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/C19H21NO5S/c1-24-18-10-3-2-7-16(18)14-25-19(21)15
-8-6-9-17(13-15)26(22,23)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BWTSCGIBIQZRQW-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 { 29, 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 "375.11404394"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H21NO5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "375.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC=C1COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC=C1COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3"
      },
      {
        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 { 813, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "375.11404394"
      }
    },
    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 -1
    }
  }
}