PC-Compounds ::= {
  {
    id {
      id cid 44825290
    },
    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
      },
      element {
        s,
        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,
        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,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        2,
        3,
        5,
        13,
        23,
        9,
        10,
        11,
        12,
        14,
        17,
        23,
        43,
        27,
        11,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        16,
        18,
        21,
        22,
        16,
        17,
        19,
        36,
        20,
        20,
        37,
        23,
        38,
        39,
        40,
        24,
        41,
        25,
        42,
        26,
        44,
        26,
        45,
        27
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 89282, 10, -4 },
              { 84282, 10, -4 },
              { 94282, 10, -4 },
              { 140561, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 124725, 10, -4 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 115263, 10, -4 },
              { 106603, 10, -4 },
              { 115263, 10, -4 },
              { 97942, 10, -4 },
              { 124725, 10, -4 },
              { 106603, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 130561, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 86728, 10, -4 },
              { 82742, 10, -4 },
              { 67976, 10, -4 },
              { 75947, 10, -4 },
              { 75947, 10, -4 },
              { 67976, 10, -4 },
              { 57196, 10, -4 },
              { 61181, 10, -4 },
              { 106603, 10, -4 },
              { 92573, 10, -4 },
              { 130099, 10, -4 },
              { 122215, 10, -4 },
              { 106603, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 126651, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 }
            },
            y {
              { -803, 10, -3 },
              { -1669, 10, -3 },
              { 631, 10, -4 },
              { -1803, 10, -3 },
              { -303, 10, -3 },
              { 697, 10, -3 },
              { -26077, 10, -4 },
              { 3197, 10, -3 },
              { 697, 10, -3 },
              { -803, 10, -3 },
              { 1197, 10, -3 },
              { -303, 10, -3 },
              { -1303, 10, -3 },
              { 1197, 10, -3 },
              { -1303, 10, -3 },
              { -803, 10, -3 },
              { -2303, 10, -3 },
              { -2303, 10, -3 },
              { -9982, 10, -4 },
              { -2803, 10, -3 },
              { 2197, 10, -3 },
              { 697, 10, -3 },
              { -1803, 10, -3 },
              { 2697, 10, -3 },
              { 1197, 10, -3 },
              { 2197, 10, -3 },
              { 2697, 10, -3 },
              { 5894, 10, -4 },
              { 12796, 10, -4 },
              { -12779, 10, -4 },
              { -12779, 10, -4 },
              { 1672, 10, -3 },
              { 1672, 10, -3 },
              { -1953, 10, -4 },
              { -8856, 10, -4 },
              { -183, 10, -3 },
              { -2613, 10, -3 },
              { -689, 10, -3 },
              { -4313, 10, -4 },
              { -3423, 10, -3 },
              { 2507, 10, -3 },
              { 77, 10, -3 },
              { -3197, 10, -3 },
              { 3317, 10, -3 },
              { 887, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                14,
                14,
                15,
                15,
                17,
                18,
                21,
                22,
                24,
                25
              },
              aid2 {
                16,
                18,
                21,
                22,
                16,
                17,
                20,
                20,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 709, 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 1
      },
      {
        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 '00000371E07BB0004000000000000000000000000001600000003C60
80000000000058014000001E04104000000C08C1D80430C183C00002980625525070E200102102
0008881908648808E032C09591942008609400C8C80F1C88808E08040080000200001008010000
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 "4-[4-(2-oxoindolin-5-yl)sulfonylpiperazin-1-yl]benzonitrile"
      },
      {
        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 "4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl
]benzonitrile"
      },
      {
        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 "4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl
]benzonitrile"
      },
      {
        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 "4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl
]benzonitrile"
      },
      {
        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 "4-[4-[(2-oxidanylidene-1,3-dihydroindol-5-yl)sulfonyl]pipe
razin-1-yl]benzenecarbonitrile"
      },
      {
        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 "4-[4-(2-ketoindolin-5-yl)sulfonylpiperazino]benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H18N4O3S/c20-13-14-1-3-16(4-2-14)22-7-9-23(10-
8-22)27(25,26)17-5-6-18-15(11-17)12-19(24)21-18/h1-6,11H,7-10,12H2,(H,21,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RWLFRGGGNLMHEH-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 { 12, 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 "382.10996162"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H18N4O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "382.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1C2=CC=C(C=C2)C#N)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)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(CCN1C2=CC=C(C=C2)C#N)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)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 { 102, 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 "382.10996162"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}