PC-Compounds ::= {
  {
    id {
      id cid 24792905
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        39,
        39,
        39
      },
      aid2 {
        3,
        4,
        7,
        19,
        16,
        31,
        38,
        14,
        15,
        16,
        17,
        18,
        21,
        22,
        30,
        20,
        25,
        31,
        12,
        13,
        16,
        40,
        14,
        41,
        42,
        15,
        43,
        44,
        45,
        46,
        47,
        48,
        21,
        49,
        50,
        22,
        51,
        52,
        26,
        27,
        24,
        29,
        53,
        54,
        55,
        56,
        57,
        24,
        25,
        26,
        58,
        59,
        28,
        60,
        28,
        61,
        62,
        63,
        64,
        65,
        32,
        33,
        34,
        35,
        66,
        36,
        67,
        68,
        69,
        70,
        37,
        71,
        37,
        72,
        38,
        39,
        73,
        74,
        75
      },
      order {
        double,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 10,
        top 24,
        bottom 29,
        below 53,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { 123923, 10, -4 },
              { 89282, 10, -4 },
              { 118923, 10, -4 },
              { 128923, 10, -4 },
              { 155794, 10, -4 },
              { 2866, 10, -3 },
              { 115263, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 159366, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 97942, 10, -4 },
              { 115263, 10, -4 },
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 132583, 10, -4 },
              { 165202, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 149904, 10, -4 },
              { 159366, 10, -4 },
              { 149904, 10, -4 },
              { 141244, 10, -4 },
              { 132583, 10, -4 },
              { 141244, 10, -4 },
              { 175202, 10, -4 },
              { 54641, 10, -4 },
              { 162473, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 172258, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 97942, 10, -4 },
              { 110588, 10, -4 },
              { 102617, 10, -4 },
              { 91836, 10, -4 },
              { 95822, 10, -4 },
              { 121369, 10, -4 },
              { 117383, 10, -4 },
              { 102617, 10, -4 },
              { 110588, 10, -4 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 75947, 10, -4 },
              { 67976, 10, -4 },
              { 168019, 10, -4 },
              { 67976, 10, -4 },
              { 75947, 10, -4 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 16474, 10, -3 },
              { 156856, 10, -4 },
              { 141244, 10, -4 },
              { 127214, 10, -4 },
              { 141244, 10, -4 },
              { 175202, 10, -4 },
              { 181402, 10, -4 },
              { 175202, 10, -4 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 170979, 10, -4 },
              { 178324, 10, -4 },
              { 173536, 10, -4 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { 2498, 10, -4 },
              { 32498, 10, -4 },
              { -6162, 10, -4 },
              { 11158, 10, -4 },
              { -32498, 10, -4 },
              { -22502, 10, -4 },
              { 7498, 10, -4 },
              { 17498, 10, -4 },
              { 7498, 10, -4 },
              { -1555, 10, -3 },
              { 17498, 10, -4 },
              { 22498, 10, -4 },
              { 7498, 10, -4 },
              { 17498, 10, -4 },
              { 2498, 10, -4 },
              { 22498, 10, -4 },
              { 7498, 10, -4 },
              { 22498, 10, -4 },
              { -2502, 10, -4 },
              { -7502, 10, -4 },
              { 2498, 10, -4 },
              { 17498, 10, -4 },
              { -2502, 10, -4 },
              { 545, 10, -4 },
              { -12502, 10, -4 },
              { 2498, 10, -4 },
              { -12502, 10, -4 },
              { -17502, 10, -4 },
              { -7502, 10, -4 },
              { 2498, 10, -4 },
              { -25055, 10, -4 },
              { 7498, 10, -4 },
              { -7502, 10, -4 },
              { -27117, 10, -4 },
              { 2498, 10, -4 },
              { -12502, 10, -4 },
              { -7502, 10, -4 },
              { -12502, 10, -4 },
              { -7502, 10, -4 },
              { 23698, 10, -4 },
              { 27247, 10, -4 },
              { 27247, 10, -4 },
              { 8574, 10, -4 },
              { 1672, 10, -4 },
              { 16421, 10, -4 },
              { 23324, 10, -4 },
              { -2252, 10, -4 },
              { -2252, 10, -4 },
              { 1672, 10, -4 },
              { 8574, 10, -4 },
              { 27247, 10, -4 },
              { 27247, 10, -4 },
              { -13025, 10, -4 },
              { -2252, 10, -4 },
              { -2252, 10, -4 },
              { 23324, 10, -4 },
              { 16421, 10, -4 },
              { 3637, 10, -4 },
              { 6214, 10, -4 },
              { 8698, 10, -4 },
              { -15602, 10, -4 },
              { -23702, 10, -4 },
              { -13702, 10, -4 },
              { -7502, 10, -4 },
              { -1302, 10, -4 },
              { 13698, 10, -4 },
              { -10602, 10, -4 },
              { -33184, 10, -4 },
              { -28396, 10, -4 },
              { -2105, 10, -3 },
              { 5598, 10, -4 },
              { -18702, 10, -4 },
              { -2133, 10, -4 },
              { -4402, 10, -4 },
              { -12872, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                19,
                20,
                23,
                23,
                25,
                27,
                30,
                30,
                32,
                33,
                35,
                36
              },
              aid2 {
                26,
                27,
                29,
                25,
                26,
                28,
                28,
                32,
                33,
                35,
                36,
                37,
                37
              }
            }
          }
        }
      }
    },
    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 { 102, 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 7
      },
      {
        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 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 '00000371F07BB8004000000000000000000000000001600000003C78
81000000000058014000001E04004000000D2CC1D80432C1830000028802A5525070C200102502
000888190864C8086032C09591942108608600C8C9871C89809E08040080000200001008010000
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 "1-[4-[4-[1-(1-acetyl-2-methyl-indolin-5-yl)sulfonylpiperid
ine-4-carbonyl]piperazin-1-yl]phenyl]ethanone"
      },
      {
        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-[4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulf
onyl]-4-piperidinyl]-oxomethyl]-1-piperazinyl]phenyl]ethanone"
      },
      {
        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-[4-[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfo
nyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone"
      },
      {
        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-[4-[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfo
nyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone"
      },
      {
        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-[4-[1-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sul
fonyl]piperidin-4-yl]carbonylpiperazin-1-yl]phenyl]ethanone"
      },
      {
        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-[4-[1-(1-acetyl-2-methyl-indolin-5-yl)sulfonylisonipe
cotoyl]piperazino]phenyl]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C29H36N4O5S/c1-20-18-25-19-27(8-9-28(25)33(20)22(
3)35)39(37,38)32-12-10-24(11-13-32)29(36)31-16-14-30(15-17-31)26-6-4-23(5-7-26
)21(2)34/h4-9,19-20,24H,10-18H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FHKPRWLPNNWZSL-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 { 21, 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 "552.24064144"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C29H36N4O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "552.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)N4CCN(C
C4)C5=CC=C(C=C5)C(=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)N4CCN(C
C4)C5=CC=C(C=C5)C(=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 "2021.05.07"
        },
        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 "552.24064144"
      }
    },
    count {
      heavy-atom 39,
      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
    }
  }
}