PC-Compounds ::= {
  {
    id {
      id cid 16016685
    },
    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
      },
      element {
        s,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        8,
        15,
        14,
        21,
        7,
        14,
        19,
        11,
        21,
        38,
        13,
        21,
        39,
        8,
        10,
        17,
        13,
        16,
        26,
        27,
        11,
        28,
        18,
        14,
        15,
        20,
        29,
        30,
        22,
        23,
        31,
        32,
        18,
        33,
        34,
        35,
        36,
        37,
        24,
        40,
        25,
        41,
        42,
        43,
        44,
        25,
        45,
        46
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 109077, 10, -4 },
              { 118416, 10, -4 },
              { 65534, 10, -4 },
              { 104077, 10, -4 },
              { 70703, 10, -4 },
              { 53802, 10, -4 },
              { 97842, 10, -4 },
              { 100068, 10, -4 },
              { 36901, 10, -4 },
              { 87937, 10, -4 },
              { 80247, 10, -4 },
              { 120312, 10, -4 },
              { 46445, 10, -4 },
              { 114077, 10, -4 },
              { 118087, 10, -4 },
              { 29544, 10, -4 },
              { 92542, 10, -4 },
              { 82565, 10, -4 },
              { 99739, 10, -4 },
              { 130217, 10, -4 },
              { 63346, 10, -4 },
              { 125612, 10, -4 },
              { 2, 10, 0 },
              { 137907, 10, -4 },
              { 135589, 10, -4 },
              { 39751, 10, -4 },
              { 31973, 10, -4 },
              { 86628, 10, -4 },
              { 43595, 10, -4 },
              { 51373, 10, -4 },
              { 26694, 10, -4 },
              { 34472, 10, -4 },
              { 93991, 10, -4 },
              { 78036, 10, -4 },
              { 105325, 10, -4 },
              { 97049, 10, -4 },
              { 94153, 10, -4 },
              { 69347, 10, -4 },
              { 52446, 10, -4 },
              { 131527, 10, -4 },
              { 124163, 10, -4 },
              { 2185, 10, -3 },
              { 14083, 10, -4 },
              { 1815, 10, -3 },
              { 143825, 10, -4 },
              { 140118, 10, -4 }
            },
            y {
              { -13828, 10, -4 },
              { 17088, 10, -4 },
              { -17088, 10, -4 },
              { 8079, 10, -4 },
              { -557, 10, -4 },
              { -4346, 10, -4 },
              { 261, 10, -4 },
              { -9489, 10, -4 },
              { -8135, 10, -4 },
              { 3484, 10, -4 },
              { -3542, 10, -4 },
              { 26, 10, -3 },
              { -1112, 10, -3 },
              { 8079, 10, -4 },
              { -9489, 10, -4 },
              { -14909, 10, -4 },
              { -1669, 10, -3 },
              { -13697, 10, -4 },
              { 17088, 10, -4 },
              { 3484, 10, -4 },
              { -7331, 10, -4 },
              { -16691, 10, -4 },
              { -11924, 10, -4 },
              { -3542, 10, -4 },
              { -13697, 10, -4 },
              { -2629, 10, -4 },
              { -4373, 10, -4 },
              { 9544, 10, -4 },
              { -16626, 10, -4 },
              { -14882, 10, -4 },
              { -20415, 10, -4 },
              { -18671, 10, -4 },
              { -22719, 10, -4 },
              { -17932, 10, -4 },
              { 19779, 10, -4 },
              { 22675, 10, -4 },
              { 14398, 10, -4 },
              { 5492, 10, -4 },
              { 1704, 10, -4 },
              { 9544, 10, -4 },
              { -22719, 10, -4 },
              { -6007, 10, -4 },
              { -10074, 10, -4 },
              { -17842, 10, -4 },
              { -1692, 10, -4 },
              { -17932, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                10,
                11,
                12,
                12,
                15,
                17,
                20,
                22,
                24
              },
              aid2 {
                8,
                10,
                17,
                11,
                18,
                15,
                20,
                22,
                18,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 487, 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 3
      },
      {
        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 2
      },
      {
        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 4
      },
      {
        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 '00000371E07B30004000000000000000000000000000000000003060
00000580000000014000001E04100000000C08C1D80433C183C00008880225525000820000250A
1008889D0864C8882032E0D5D1842108689602E8C9A71888008E00040000040401000008000008
080200000000000000'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-butyl-3-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl
)urea"
      },
      {
        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-butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)
urea"
      },
      {
        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-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)
urea"
      },
      {
        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-butyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)
urea"
      },
      {
        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-butyl-3-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothia
zepin-3-yl)urea"
      },
      {
        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-butyl-3-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-y
l)urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H21N3O2S/c1-3-4-11-20-19(24)21-13-9-10-17-15(1
2-13)22(2)18(23)14-7-5-6-8-16(14)25-17/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UGYXUEPBYOKNOL-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 { 33, 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 "355.13544809"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H21N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "355.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C"
      },
      {
        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 { 867, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "355.13544809"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}