PC-Compounds ::= {
  {
    id {
      id cid 53301501
    },
    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
      },
      element {
        s,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        5,
        7,
        14,
        34,
        20,
        5,
        6,
        8,
        9,
        7,
        10,
        13,
        11,
        12,
        14,
        22,
        23,
        15,
        24,
        18,
        25,
        19,
        26,
        17,
        27,
        28,
        29,
        17,
        30,
        18,
        19,
        20,
        31,
        32,
        33,
        21,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 77619, 10, -4 },
              { 52531, 10, -4 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 49889, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 2, 10, 0 },
              { 56103, 10, -4 },
              { 2, 10, 0 },
              { 46318, 10, -4 },
              { 62781, 10, -4 },
              { 59209, 10, -4 },
              { 68994, 10, -4 },
              { 68445, 10, -4 },
              { 61542, 10, -4 },
              { 2866, 10, -3 },
              { 37144, 10, -4 },
              { 63815, 10, -4 },
              { 2866, 10, -3 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 42177, 10, -4 },
              { 68848, 10, -4 },
              { 80719, 10, -4 },
              { 70273, 10, -4 },
              { 75061, 10, -4 },
              { 67716, 10, -4 }
            },
            y {
              { -27788, 10, -4 },
              { -28401, 10, -4 },
              { 3377, 10, -3 },
              { -11693, 10, -4 },
              { -19741, 10, -4 },
              { -14741, 10, -4 },
              { -24741, 10, -4 },
              { -2188, 10, -4 },
              { -19741, 10, -4 },
              { -9741, 10, -4 },
              { 5255, 10, -4 },
              { -126, 10, -4 },
              { -29741, 10, -4 },
              { -28401, 10, -4 },
              { -14741, 10, -4 },
              { 16822, 10, -4 },
              { -24741, 10, -4 },
              { 1476, 10, -3 },
              { 9379, 10, -4 },
              { 26327, 10, -4 },
              { 2839, 10, -3 },
              { -1762, 10, -3 },
              { -13635, 10, -4 },
              { -3541, 10, -4 },
              { 3976, 10, -4 },
              { -4741, 10, -4 },
              { -35941, 10, -4 },
              { -30522, 10, -4 },
              { -34507, 10, -4 },
              { -11641, 10, -4 },
              { -27841, 10, -4 },
              { 19375, 10, -4 },
              { 10658, 10, -4 },
              { -3377, 10, -3 },
              { 22323, 10, -4 },
              { 29668, 10, -4 },
              { 34456, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                6,
                6,
                7,
                8,
                8,
                10,
                11,
                12,
                13,
                15,
                16,
                16
              },
              aid2 {
                5,
                7,
                5,
                6,
                7,
                10,
                13,
                11,
                12,
                15,
                18,
                19,
                17,
                17,
                18,
                19
              }
            }
          }
        }
      }
    },
    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 { 362, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07830004000000000000000000000000001200000003060
0000000000004801F400001A04000800000C04A0D8023201C00002088C02A05200000300802408
104888190000C8083032A0151080610024C00128898788C8F08EC0000000000400008000000000
080000000000000000'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 "1-[4-[2-(2-hydroxyethyl)benzothiophen-3-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 "2021.10.14"
        },
        value sval "1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethan
one"
      },
      {
        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 "1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethan
one"
      },
      {
        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 "1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethan
one"
      },
      {
        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 "1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethan
one"
      },
      {
        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 "1-[4-[2-(2-hydroxyethyl)benzothiophen-3-yl]phenyl]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H16O2S/c1-12(20)13-6-8-14(9-7-13)18-15-4-2-3-5
-16(15)21-17(18)10-11-19/h2-9,19H,10-11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NHHIJQBMTMANHM-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 { 39, 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 "296.08710092"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H16O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "296.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=CC=C(C=C1)C2=C(SC3=CC=CC=C32)CCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=CC=C(C=C1)C2=C(SC3=CC=CC=C32)CCO"
      },
      {
        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 { 655, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "296.08710092"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}