PC-Compounds ::= {
  {
    id {
      id cid 6602843
    },
    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
      },
      element {
        br,
        s,
        s,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        34,
        34
      },
      aid2 {
        62,
        5,
        6,
        9,
        16,
        25,
        26,
        14,
        15,
        27,
        54,
        33,
        34,
        12,
        13,
        18,
        21,
        25,
        25,
        28,
        14,
        35,
        36,
        15,
        37,
        38,
        39,
        40,
        41,
        42,
        19,
        20,
        18,
        22,
        23,
        26,
        22,
        43,
        23,
        44,
        24,
        45,
        46,
        47,
        48,
        27,
        49,
        50,
        51,
        52,
        53,
        29,
        30,
        31,
        55,
        32,
        56,
        33,
        57,
        33,
        58,
        59,
        60,
        61
      },
      order {
        single,
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 82637, 10, -4 },
              { 14766, 10, -4 },
              { 9766, 10, -4 },
              { 14766, 10, -4 },
              { 24766, 10, -4 },
              { 4766, 10, -4 },
              { 5674, 10, -3 },
              { 9374, 10, -4 },
              { 14766, 10, -4 },
              { 22856, 10, -4 },
              { 25644, 10, -4 },
              { 6106, 10, -4 },
              { 23426, 10, -4 },
              { 6106, 10, -4 },
              { 23426, 10, -4 },
              { 14766, 10, -4 },
              { 14766, 10, -4 },
              { 14766, 10, -4 },
              { 6106, 10, -4 },
              { 23426, 10, -4 },
              { 32367, 10, -4 },
              { 6106, 10, -4 },
              { 23426, 10, -4 },
              { 39798, 10, -4 },
              { 19766, 10, -4 },
              { 6676, 10, -4 },
              { 49309, 10, -4 },
              { 21576, 10, -4 },
              { 11631, 10, -4 },
              { 27454, 10, -4 },
              { 7564, 10, -4 },
              { 23387, 10, -4 },
              { 13442, 10, -4 },
              { 15252, 10, -4 },
              { 0, 10, 0 },
              { 3985, 10, -4 },
              { 25547, 10, -4 },
              { 29532, 10, -4 },
              { 3985, 10, -4 },
              { 0, 10, 0 },
              { 29532, 10, -4 },
              { 25547, 10, -4 },
              { 736, 10, -4 },
              { 28796, 10, -4 },
              { 37252, 10, -4 },
              { 29456, 10, -4 },
              { 736, 10, -4 },
              { 28796, 10, -4 },
              { 34913, 10, -4 },
              { 42709, 10, -4 },
              { 779, 10, -4 },
              { 54194, 10, -4 },
              { 46398, 10, -4 },
              { 62637, 10, -4 },
              { 7987, 10, -4 },
              { 3362, 10, -3 },
              { 1398, 10, -4 },
              { 27031, 10, -4 },
              { 10236, 10, -4 },
              { 18897, 10, -4 },
              { 20268, 10, -4 },
              { 92637, 10, -4 }
            },
            y {
              { 69476, 10, -4 },
              { 113126, 10, -4 },
              { 57738, 10, -4 },
              { 143126, 10, -4 },
              { 113126, 10, -4 },
              { 113126, 10, -4 },
              { 60046, 10, -4 },
              { 13106, 10, -4 },
              { 123126, 10, -4 },
              { 67249, 10, -4 },
              { 49648, 10, -4 },
              { 128126, 10, -4 },
              { 128126, 10, -4 },
              { 138126, 10, -4 },
              { 138126, 10, -4 },
              { 103126, 10, -4 },
              { 83126, 10, -4 },
              { 73126, 10, -4 },
              { 98126, 10, -4 },
              { 98126, 10, -4 },
              { 70339, 10, -4 },
              { 88126, 10, -4 },
              { 88126, 10, -4 },
              { 63648, 10, -4 },
              { 57738, 10, -4 },
              { 67249, 10, -4 },
              { 66738, 10, -4 },
              { 40512, 10, -4 },
              { 39467, 10, -4 },
              { 32422, 10, -4 },
              { 30332, 10, -4 },
              { 23287, 10, -4 },
              { 22242, 10, -4 },
              { 5016, 10, -4 },
              { 129203, 10, -4 },
              { 1223, 10, -2 },
              { 1223, 10, -2 },
              { 129203, 10, -4 },
              { 143953, 10, -4 },
              { 13705, 10, -3 },
              { 13705, 10, -3 },
              { 143953, 10, -4 },
              { 101226, 10, -4 },
              { 101226, 10, -4 },
              { 74156, 10, -4 },
              { 75813, 10, -4 },
              { 85026, 10, -4 },
              { 85026, 10, -4 },
              { 5983, 10, -3 },
              { 58173, 10, -4 },
              { 69164, 10, -4 },
              { 70555, 10, -4 },
              { 72212, 10, -4 },
              { 61962, 10, -4 },
              { 44483, 10, -4 },
              { 3307, 10, -3 },
              { 29684, 10, -4 },
              { 18271, 10, -4 },
              { 1372, 10, -4 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { 69476, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                10,
                10,
                16,
                16,
                17,
                17,
                18,
                19,
                20,
                28,
                28,
                29,
                30,
                31,
                32
              },
              aid2 {
                25,
                26,
                18,
                25,
                19,
                20,
                22,
                23,
                26,
                22,
                23,
                29,
                30,
                31,
                32,
                33,
                33
              }
            }
          }
        }
      }
    },
    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 { 791, 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 8
      },
      {
        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 2
      },
      {
        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 8
      },
      {
        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 '00000371E07B38006010000000000000000000000001000000003C60
80000000000000014000001E04004800000C0CE5D806B3C78300060AA00224426470C218116022
000988180E6C880E362284B99B87702866C01198E807B0C0000E10400000000000002080000000
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 "3-[2-(4-methoxyphenyl)imino-4-(4-morpholinosulfonylphenyl)
thiazol-3-yl]propan-1-ol;hydrobromide"
      },
      {
        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 "3-[2-(4-methoxyphenyl)imino-4-[4-(4-morpholinylsulfonyl)ph
enyl]-3-thiazolyl]-1-propanol;hydrobromide"
      },
      {
        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 "3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphe
nyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide"
      },
      {
        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 "3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphe
nyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide"
      },
      {
        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 "3-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphe
nyl)-1,3-thiazol-3-yl]propan-1-ol;hydrobromide"
      },
      {
        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 "3-[2-(4-methoxyphenyl)imino-4-(4-morpholinosulfonylphenyl)
-4-thiazolin-3-yl]propan-1-ol;hydrobromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H27N3O5S2.BrH/c1-30-20-7-5-19(6-8-20)24-23-26(
11-2-14-27)22(17-32-23)18-3-9-21(10-4-18)33(28,29)25-12-15-31-16-13-25;/h3-10,
17,27H,2,11-16H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YKSJEAXFJYBECN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "569.06538"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H28BrN3O5S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "570.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4
)CCCO.Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4
)CCCO.Br"
      },
      {
        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 { 125, 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 "569.06538"
      }
    },
    count {
      heavy-atom 34,
      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 2,
      tautomers -1
    }
  }
}