PC-Compounds ::= {
  {
    id {
      id cid 24816992
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        23
      },
      aid2 {
        21,
        16,
        23,
        12,
        13,
        9,
        11,
        13,
        22,
        23,
        8,
        9,
        12,
        24,
        10,
        25,
        26,
        27,
        28,
        11,
        29,
        30,
        31,
        32,
        14,
        16,
        15,
        17,
        18,
        19,
        22,
        20,
        33,
        21,
        34,
        35,
        36,
        37,
        21,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 12,
        below 24,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 63776, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 65468, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 55686, 10, -4 },
              { 70468, 10, -4 },
              { 3732, 10, -3 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 42881, 10, -4 },
              { 5135, 10, -3 },
              { 49081, 10, -4 },
              { 14631, 10, -4 },
              { 51079, 10, -4 },
              { 76634, 10, -4 }
            },
            y {
              { 43512, 10, -4 },
              { -2742, 10, -3 },
              { -1488, 10, -4 },
              { -31488, 10, -4 },
              { -16488, 10, -4 },
              { -43512, 10, -4 },
              { -1488, 10, -4 },
              { 3512, 10, -4 },
              { -11488, 10, -4 },
              { -1488, 10, -4 },
              { -11488, 10, -4 },
              { 3512, 10, -4 },
              { -26488, 10, -4 },
              { 13512, 10, -4 },
              { 18512, 10, -4 },
              { -31488, 10, -4 },
              { 18512, 10, -4 },
              { 28512, 10, -4 },
              { 13512, 10, -4 },
              { 28512, 10, -4 },
              { 33512, 10, -4 },
              { -41433, 10, -4 },
              { -34852, 10, -4 },
              { 4712, 10, -4 },
              { 8262, 10, -4 },
              { 8262, 10, -4 },
              { -10411, 10, -4 },
              { -17314, 10, -4 },
              { -2564, 10, -4 },
              { 4338, 10, -4 },
              { -17314, 10, -4 },
              { -10411, 10, -4 },
              { 15412, 10, -4 },
              { 31612, 10, -4 },
              { 8143, 10, -4 },
              { 10412, 10, -4 },
              { 18882, 10, -4 },
              { 31612, 10, -4 },
              { -45582, 10, -4 },
              { -34204, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                7,
                14,
                14,
                15,
                16,
                17,
                18,
                20
              },
              aid2 {
                16,
                23,
                22,
                23,
                12,
                15,
                17,
                18,
                22,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 462, 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 4
      },
      {
        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 0
      },
      {
        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 '00000371E07B30004400000000000000000000000001600000003C40
0000000000000001C000001E06000000000D06C1DA24BE8193081008AC02B177540082F0A0750D
3848D80D2846C808203AC1D710842188208600C889C71889C08E84000020001000000800004000
200000000000000000'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-chloro-2-methyl-phenyl)-[1-(thiazole-5-carbonyl)-3-pipe
ridyl]methanone"
      },
      {
        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-chloro-2-methylphenyl)-[1-[oxo(5-thiazolyl)methyl]-3-pi
peridinyl]methanone"
      },
      {
        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-chloro-2-methylphenyl)-[1-(1,3-thiazole-5-carbonyl)pipe
ridin-3-yl]methanone"
      },
      {
        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-chloro-2-methylphenyl)-[1-(1,3-thiazole-5-carbonyl)pipe
ridin-3-yl]methanone"
      },
      {
        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-chloranyl-2-methyl-phenyl)-[1-(1,3-thiazol-5-ylcarbonyl
)piperidin-3-yl]methanone"
      },
      {
        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-chloro-2-methyl-phenyl)-[1-(thiazole-5-carbonyl)-3-pipe
ridyl]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H17ClN2O2S/c1-11-7-13(18)4-5-14(11)16(21)12-3-
2-6-20(9-12)17(22)15-8-19-10-23-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UEFUMHWCAZACNK-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 { 36, 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 "348.0699267"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H17ClN2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "348.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)Cl)C(=O)C2CCCN(C2)C(=O)C3=CN=CS3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)Cl)C(=O)C2CCCN(C2)C(=O)C3=CN=CS3"
      },
      {
        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 { 785, 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 "348.0699267"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}