PC-Compounds ::= {
  {
    id {
      id cid 46907755
    },
    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,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        12,
        14,
        11,
        9,
        10,
        12,
        12,
        15,
        18,
        22,
        23,
        7,
        8,
        11,
        24,
        9,
        25,
        26,
        10,
        27,
        28,
        29,
        30,
        31,
        32,
        13,
        33,
        34,
        35,
        15,
        16,
        36,
        17,
        19,
        18,
        37,
        20,
        21,
        38,
        21,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 50366, 10, -4 },
              { 2, 10, 0 },
              { 47579, 10, -4 },
              { 63457, 10, -4 },
              { 41136, 10, -4 },
              { 35823, 10, -4 },
              { 45768, 10, -4 },
              { 31756, 10, -4 },
              { 51646, 10, -4 },
              { 37634, 10, -4 },
              { 29945, 10, -4 },
              { 53457, 10, -4 },
              { 34013, 10, -4 },
              { 58457, 10, -4 },
              { 66547, 10, -4 },
              { 58457, 10, -4 },
              { 49796, 10, -4 },
              { 49796, 10, -4 },
              { 67117, 10, -4 },
              { 58457, 10, -4 },
              { 67117, 10, -4 },
              { 41136, 10, -4 },
              { 32476, 10, -4 },
              { 29657, 10, -4 },
              { 51341, 10, -4 },
              { 44059, 10, -4 },
              { 26616, 10, -4 },
              { 27449, 10, -4 },
              { 56786, 10, -4 },
              { 55953, 10, -4 },
              { 32061, 10, -4 },
              { 39342, 10, -4 },
              { 39677, 10, -4 },
              { 36534, 10, -4 },
              { 28349, 10, -4 },
              { 72443, 10, -4 },
              { 44427, 10, -4 },
              { 72486, 10, -4 },
              { 58457, 10, -4 },
              { 72486, 10, -4 },
              { 34936, 10, -4 },
              { 41136, 10, -4 },
              { 47336, 10, -4 },
              { 35576, 10, -4 },
              { 27106, 10, -4 },
              { 29376, 10, -4 }
            },
            y {
              { -2564, 10, -4 },
              { 38262, 10, -4 },
              { 15036, 10, -4 },
              { 6946, 10, -4 },
              { -38442, 10, -4 },
              { 31217, 10, -4 },
              { 32262, 10, -4 },
              { 22081, 10, -4 },
              { 24172, 10, -4 },
              { 13991, 10, -4 },
              { 39307, 10, -4 },
              { 6946, 10, -4 },
              { 48442, 10, -4 },
              { -8442, 10, -4 },
              { -2564, 10, -4 },
              { -18442, 10, -4 },
              { -23442, 10, -4 },
              { -33442, 10, -4 },
              { -23442, 10, -4 },
              { -38442, 10, -4 },
              { -33442, 10, -4 },
              { -48442, 10, -4 },
              { -33442, 10, -4 },
              { 30569, 10, -4 },
              { 3498, 10, -3 },
              { 38222, 10, -4 },
              { 25548, 10, -4 },
              { 17621, 10, -4 },
              { 20705, 10, -4 },
              { 28632, 10, -4 },
              { 11273, 10, -4 },
              { 8031, 10, -4 },
              { 45921, 10, -4 },
              { 54106, 10, -4 },
              { 50964, 10, -4 },
              { -448, 10, -3 },
              { -20342, 10, -4 },
              { -20342, 10, -4 },
              { -44642, 10, -4 },
              { -36542, 10, -4 },
              { -48442, 10, -4 },
              { -54642, 10, -4 },
              { -48442, 10, -4 },
              { -28073, 10, -4 },
              { -30342, 10, -4 },
              { -38812, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                14,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                12,
                14,
                12,
                15,
                15,
                17,
                19,
                18,
                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 { 409, 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 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 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 '00000371E07B20004000000000000000000000000001600000003C40
0000000000000001C000001E04000000000D0CC1DA043FD193081008AC02B477640082F0A9710A
3849D80D286488882032E09991842008688002C8C8271480800E00000040000000000000008000
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-[1-[5-[3-(dimethylamino)phenyl]thiazol-2-yl]-4-piperidyl
]ethanone"
      },
      {
        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-[1-[5-[3-(dimethylamino)phenyl]-2-thiazolyl]-4-piperidin
yl]ethanone"
      },
      {
        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-[1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperid
in-4-yl]ethanone"
      },
      {
        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-[1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperid
in-4-yl]ethanone"
      },
      {
        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-[1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperid
in-4-yl]ethanone"
      },
      {
        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-[1-[5-[3-(dimethylamino)phenyl]thiazol-2-yl]-4-piperidyl
]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H23N3OS/c1-13(22)14-7-9-21(10-8-14)18-19-12-17
(23-18)15-5-4-6-16(11-15)20(2)3/h4-6,11-12,14H,7-10H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DBUJRUZHAMNUJN-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 { 34, 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 "329.15618354"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H23N3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "329.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)C1CCN(CC1)C2=NC=C(S2)C3=CC(=CC=C3)N(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)C1CCN(CC1)C2=NC=C(S2)C3=CC(=CC=C3)N(C)C"
      },
      {
        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 { 647, 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 "329.15618354"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}