PC-Compounds ::= {
  {
    id {
      id cid 46907708
    },
    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
      },
      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,
        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,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        14,
        12,
        19,
        20,
        10,
        11,
        13,
        12,
        34,
        35,
        13,
        15,
        8,
        9,
        12,
        25,
        10,
        26,
        27,
        11,
        28,
        29,
        30,
        31,
        32,
        33,
        15,
        16,
        36,
        17,
        18,
        19,
        37,
        21,
        38,
        22,
        23,
        24,
        39,
        22,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 64379, 10, -4 },
              { 63809, 10, -4 },
              { 35823, 10, -4 },
              { 72469, 10, -4 },
              { 8113, 10, -3 },
              { 80559, 10, -4 },
              { 72469, 10, -4 },
              { 63809, 10, -4 },
              { 8113, 10, -3 },
              { 63809, 10, -4 },
              { 8113, 10, -3 },
              { 72469, 10, -4 },
              { 72469, 10, -4 },
              { 67469, 10, -4 },
              { 77469, 10, -4 },
              { 61591, 10, -4 },
              { 51646, 10, -4 },
              { 65659, 10, -4 },
              { 45768, 10, -4 },
              { 29945, 10, -4 },
              { 59781, 10, -4 },
              { 49836, 10, -4 },
              { 2, 10, 0 },
              { 34013, 10, -4 },
              { 77839, 10, -4 },
              { 61688, 10, -4 },
              { 57703, 10, -4 },
              { 87235, 10, -4 },
              { 8325, 10, -3 },
              { 57703, 10, -4 },
              { 61688, 10, -4 },
              { 8325, 10, -3 },
              { 87235, 10, -4 },
              { 8113, 10, -3 },
              { 86499, 10, -4 },
              { 81114, 10, -4 },
              { 49124, 10, -4 },
              { 71825, 10, -4 },
              { 36111, 10, -4 },
              { 62303, 10, -4 },
              { 46191, 10, -4 },
              { 20648, 10, -4 },
              { 13834, 10, -4 },
              { 19352, 10, -4 },
              { 28349, 10, -4 },
              { 36534, 10, -4 },
              { 39677, 10, -4 }
            },
            y {
              { -8126, 10, -4 },
              { 42752, 10, -4 },
              { -31726, 10, -4 },
              { 7752, 10, -4 },
              { 42752, 10, -4 },
              { -8126, 10, -4 },
              { 27752, 10, -4 },
              { 22752, 10, -4 },
              { 22752, 10, -4 },
              { 12752, 10, -4 },
              { 12752, 10, -4 },
              { 37752, 10, -4 },
              { -2248, 10, -4 },
              { -17636, 10, -4 },
              { -17636, 10, -4 },
              { -25727, 10, -4 },
              { -24681, 10, -4 },
              { -34862, 10, -4 },
              { -32772, 10, -4 },
              { -39816, 10, -4 },
              { -42952, 10, -4 },
              { -41907, 10, -4 },
              { -38771, 10, -4 },
              { -48952, 10, -4 },
              { 30852, 10, -4 },
              { 28578, 10, -4 },
              { 21675, 10, -4 },
              { 21675, 10, -4 },
              { 28578, 10, -4 },
              { 13828, 10, -4 },
              { 6926, 10, -4 },
              { 6926, 10, -4 },
              { 13828, 10, -4 },
              { 48952, 10, -4 },
              { 39652, 10, -4 },
              { -22652, 10, -4 },
              { -19017, 10, -4 },
              { -3551, 10, -3 },
              { -40464, 10, -4 },
              { -48616, 10, -4 },
              { -46923, 10, -4 },
              { -32605, 10, -4 },
              { -38123, 10, -4 },
              { -44937, 10, -4 },
              { -51474, 10, -4 },
              { -54616, 10, -4 },
              { -4643, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                14,
                16,
                16,
                17,
                18,
                19,
                21
              },
              aid2 {
                13,
                14,
                13,
                15,
                15,
                17,
                18,
                19,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 427, 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 5
      },
      {
        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 1
      },
      {
        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 5
      },
      {
        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 '00000371E07B30004000000000000000000000000001600000003C40
0000000000000001C000001E04100000000D14E1DA063F9793481408AC023177740002F8A97128
3849D80D2E48888C2632E4B91B863820ACD013C8E82794D0B20E00000100000000000000020000
000000000000000000'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-[5-(3-isopropoxyphenyl)thiazol-2-yl]piperidine-4-carboxa
mide"
      },
      {
        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-[5-(3-propan-2-yloxyphenyl)-2-thiazolyl]-4-piperidinecar
boxamide"
      },
      {
        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-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-
4-carboxamide"
      },
      {
        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-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-
4-carboxamide"
      },
      {
        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-[5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-
4-carboxamide"
      },
      {
        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-[5-(3-isopropoxyphenyl)thiazol-2-yl]isonipecotamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H23N3O2S/c1-12(2)23-15-5-3-4-14(10-15)16-11-20
-18(24-16)21-8-6-13(7-9-21)17(19)22/h3-5,10-13H,6-9H2,1-2H3,(H2,19,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IMZSWXAOQBTCCW-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 { 32, 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 "345.15109816"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H23N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "345.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)OC1=CC=CC(=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)OC1=CC=CC(=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N"
      },
      {
        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 { 967, 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 "345.15109816"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}