PC-Compounds ::= {
  {
    id {
      id cid 1487004
    },
    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
      },
      element {
        cl,
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22
      },
      aid2 {
        23,
        6,
        7,
        17,
        18,
        10,
        17,
        13,
        14,
        15,
        11,
        12,
        15,
        10,
        16,
        13,
        24,
        25,
        14,
        26,
        27,
        28,
        29,
        30,
        31,
        16,
        17,
        19,
        20,
        21,
        32,
        22,
        33,
        23,
        34,
        23,
        35
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 2191, 10, -3 },
              { 69895, 10, -4 },
              { 4968, 10, -3 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 55032, 10, -4 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 52953, 10, -4 },
              { 64543, 10, -4 },
              { 60384, 10, -4 },
              { 71974, 10, -4 },
              { 47601, 10, -4 },
              { 3809, 10, -3 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 49668, 10, -4 },
              { 47204, 10, -4 },
              { 61632, 10, -4 },
              { 69428, 10, -4 },
              { 63295, 10, -4 },
              { 55499, 10, -4 },
              { 7526, 10, -3 },
              { 77723, 10, -4 },
              { 1597, 10, -3 },
              { 4403, 10, -3 },
              { 1597, 10, -3 },
              { 4403, 10, -3 }
            },
            y {
              { -37976, 10, -4 },
              { 2024, 10, -4 },
              { 17902, 10, -4 },
              { 34886, 10, -4 },
              { 503, 10, -3 },
              { 2024, 10, -4 },
              { 2024, 10, -4 },
              { 21503, 10, -4 },
              { 27412, 10, -4 },
              { 27412, 10, -4 },
              { 31285, 10, -4 },
              { 18413, 10, -4 },
              { 37976, 10, -4 },
              { 25104, 10, -4 },
              { 14812, 10, -4 },
              { 17902, 10, -4 },
              { 12024, 10, -4 },
              { -7976, 10, -4 },
              { -12976, 10, -4 },
              { -12976, 10, -4 },
              { -22976, 10, -4 },
              { -22976, 10, -4 },
              { -27976, 10, -4 },
              { 36542, 10, -4 },
              { 28962, 10, -4 },
              { 12939, 10, -4 },
              { 14596, 10, -4 },
              { 4345, 10, -3 },
              { 41793, 10, -4 },
              { 19846, 10, -4 },
              { 27427, 10, -4 },
              { -9876, 10, -4 },
              { -9876, 10, -4 },
              { -26076, 10, -4 },
              { -26076, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                9,
                9,
                16,
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                10,
                17,
                10,
                16,
                17,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 528, 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 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 "2021.10.14"
        },
        value binary '00000371C07338006400000000000000000000000001600000003C40
0000000000000001C000001E0608400000080AE1D62630819300040AAE0125725070C22510260D
1018881D8806C80A6022A11310972008208600B888070000000000020000000000000004000000
000000000000000000'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 "[5-(4-chlorophenyl)sulfonylthiadiazol-4-yl]-morpholino-met
hanone"
      },
      {
        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 "[5-(4-chlorophenyl)sulfonyl-4-thiadiazolyl]-(4-morpholinyl
)methanone"
      },
      {
        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 "[5-(4-chlorophenyl)sulfonylthiadiazol-4-yl]-morpholin-4-yl
methanone"
      },
      {
        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 "[5-(4-chlorophenyl)sulfonylthiadiazol-4-yl]-morpholin-4-yl
methanone"
      },
      {
        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 "[5-(4-chlorophenyl)sulfonyl-1,2,3-thiadiazol-4-yl]-morphol
in-4-yl-methanone"
      },
      {
        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 "[5-(4-chlorophenyl)sulfonylthiadiazol-4-yl]-morpholino-met
hanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H12ClN3O4S2/c14-9-1-3-10(4-2-9)23(19,20)13-11(
15-16-22-13)12(18)17-5-7-21-8-6-17/h1-4H,5-8H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GQDWBQKIPREMOP-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 { 16, 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 "372.9957759"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H12ClN3O4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "373.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C(=O)C2=C(SN=N2)S(=O)(=O)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C(=O)C2=C(SN=N2)S(=O)(=O)C3=CC=C(C=C3)Cl"
      },
      {
        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 { 126, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.9957759"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}