PC-Compounds ::= {
  {
    id {
      id cid 4137819
    },
    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,
        n,
        n,
        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,
        2,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26
      },
      aid2 {
        3,
        4,
        5,
        18,
        13,
        11,
        12,
        13,
        14,
        15,
        24,
        26,
        9,
        10,
        13,
        27,
        11,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        16,
        36,
        37,
        17,
        19,
        17,
        38,
        39,
        20,
        23,
        24,
        21,
        40,
        22,
        41,
        22,
        42,
        43,
        25,
        44,
        45,
        26,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 8903, 10, -3 },
              { 43211, 10, -4 },
              { 86967, 10, -4 },
              { 91092, 10, -4 },
              { 79244, 10, -4 },
              { 46783, 10, -4 },
              { 115278, 10, -4 },
              { 59674, 10, -4 },
              { 66353, 10, -4 },
              { 62781, 10, -4 },
              { 76138, 10, -4 },
              { 72566, 10, -4 },
              { 49889, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 98815, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 101921, 10, -4 },
              { 105493, 10, -4 },
              { 111706, 10, -4 },
              { 118385, 10, -4 },
              { 57748, 10, -4 },
              { 68665, 10, -4 },
              { 61089, 10, -4 },
              { 56643, 10, -4 },
              { 62575, 10, -4 },
              { 82276, 10, -4 },
              { 76344, 10, -4 },
              { 70254, 10, -4 },
              { 7783, 10, -3 },
              { 57227, 10, -4 },
              { 57227, 10, -4 },
              { 52156, 10, -4 },
              { 44272, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 97781, 10, -4 },
              { 103567, 10, -4 },
              { 113632, 10, -4 },
              { 124451, 10, -4 }
            },
            y {
              { -11086, 10, -4 },
              { -1028, 10, -3 },
              { -20871, 10, -4 },
              { -1301, 10, -4 },
              { -9024, 10, -4 },
              { 6668, 10, -4 },
              { -7767, 10, -4 },
              { -4899, 10, -4 },
              { 2544, 10, -4 },
              { -14404, 10, -4 },
              { 482, 10, -4 },
              { -16467, 10, -4 },
              { -2837, 10, -4 },
              { 14715, 10, -4 },
              { 9715, 10, -4 },
              { 22763, 10, -4 },
              { 19715, 10, -4 },
              { -13148, 10, -4 },
              { 4715, 10, -4 },
              { 24715, 10, -4 },
              { 9715, 10, -4 },
              { 19715, 10, -4 },
              { -22653, 10, -4 },
              { -5705, 10, -4 },
              { -24715, 10, -4 },
              { -17272, 10, -4 },
              { 994, 10, -4 },
              { 8296, 10, -4 },
              { 582, 10, -3 },
              { -15278, 10, -4 },
              { -20601, 10, -4 },
              { 1355, 10, -4 },
              { 6678, 10, -4 },
              { -22219, 10, -4 },
              { -19743, 10, -4 },
              { 10568, 10, -4 },
              { 18863, 10, -4 },
              { 25855, 10, -4 },
              { 28432, 10, -4 },
              { -1485, 10, -4 },
              { 30915, 10, -4 },
              { 6615, 10, -4 },
              { 22815, 10, -4 },
              { -27268, 10, -4 },
              { 188, 10, -4 },
              { -30609, 10, -4 },
              { -18551, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                15,
                15,
                17,
                18,
                18,
                19,
                20,
                21,
                23,
                25
              },
              aid2 {
                24,
                26,
                17,
                19,
                20,
                23,
                24,
                21,
                22,
                22,
                25,
                26
              }
            }
          }
        }
      }
    },
    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 { 61, 10, 1 }
      },
      {
        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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 3
      },
      {
        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 '00000371E07B30004000000000000000000000000001600000003C58
8000000000005801C000001E04004000000D08C1DA043CC193081002A80235775470C280303102
2008D83D3864980820F2C09191842008608600C8C8071480800E00000000000200000000000000
040000000000000000'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 "indolin-1-yl-[1-(3-pyridylsulfonyl)-4-piperidyl]methanone"
      },
      {
        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 "2,3-dihydroindol-1-yl-[1-(3-pyridinylsulfonyl)-4-piperidin
yl]methanone"
      },
      {
        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 "2,3-dihydroindol-1-yl-(1-pyridin-3-ylsulfonylpiperidin-4-y
l)methanone"
      },
      {
        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 "2,3-dihydroindol-1-yl-(1-pyridin-3-ylsulfonylpiperidin-4-y
l)methanone"
      },
      {
        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 "2,3-dihydroindol-1-yl-(1-pyridin-3-ylsulfonylpiperidin-4-y
l)methanone"
      },
      {
        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 "indolin-1-yl-[1-(3-pyridylsulfonyl)-4-piperidyl]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H21N3O3S/c23-19(22-13-9-15-4-1-2-6-18(15)22)16
-7-11-21(12-8-16)26(24,25)17-5-3-10-20-14-17/h1-6,10,14,16H,7-9,11-13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RUTUAUHWLHZEMR-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 { 15, 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 "371.13036271"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H21N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "371.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1C(=O)N2CCC3=CC=CC=C32)S(=O)(=O)C4=CN=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1C(=O)N2CCC3=CC=CC=C32)S(=O)(=O)C4=CN=CC=C4"
      },
      {
        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 { 79, 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 "371.13036271"
      }
    },
    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
    }
  }
}