PC-Compounds ::= {
  {
    id {
      id cid 46907716
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        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,
        21,
        22,
        22,
        22
      },
      aid2 {
        13,
        15,
        12,
        19,
        22,
        10,
        11,
        13,
        13,
        14,
        12,
        32,
        33,
        8,
        9,
        12,
        23,
        10,
        24,
        25,
        11,
        26,
        27,
        28,
        29,
        30,
        31,
        15,
        16,
        34,
        17,
        18,
        19,
        35,
        20,
        36,
        21,
        21,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 70614, 10, -4 },
              { 53864, 10, -4 },
              { 25878, 10, -4 },
              { 62524, 10, -4 },
              { 54434, 10, -4 },
              { 71184, 10, -4 },
              { 62524, 10, -4 },
              { 53864, 10, -4 },
              { 71184, 10, -4 },
              { 53864, 10, -4 },
              { 71184, 10, -4 },
              { 62524, 10, -4 },
              { 62524, 10, -4 },
              { 57524, 10, -4 },
              { 67524, 10, -4 },
              { 51646, 10, -4 },
              { 41701, 10, -4 },
              { 55714, 10, -4 },
              { 35823, 10, -4 },
              { 49836, 10, -4 },
              { 3989, 10, -3 },
              { 2, 10, 0 },
              { 67893, 10, -4 },
              { 51743, 10, -4 },
              { 47758, 10, -4 },
              { 7729, 10, -3 },
              { 73305, 10, -4 },
              { 47758, 10, -4 },
              { 51743, 10, -4 },
              { 73305, 10, -4 },
              { 7729, 10, -3 },
              { 71184, 10, -4 },
              { 76554, 10, -4 },
              { 71168, 10, -4 },
              { 39179, 10, -4 },
              { 6188, 10, -3 },
              { 52357, 10, -4 },
              { 36246, 10, -4 },
              { 14984, 10, -4 },
              { 16356, 10, -4 },
              { 25016, 10, -4 }
            },
            y {
              { -11126, 10, -4 },
              { 39752, 10, -4 },
              { -34726, 10, -4 },
              { 4752, 10, -4 },
              { -11126, 10, -4 },
              { 39752, 10, -4 },
              { 24752, 10, -4 },
              { 19752, 10, -4 },
              { 19752, 10, -4 },
              { 9752, 10, -4 },
              { 9752, 10, -4 },
              { 34752, 10, -4 },
              { -5248, 10, -4 },
              { -20636, 10, -4 },
              { -20636, 10, -4 },
              { -28726, 10, -4 },
              { -27681, 10, -4 },
              { -37862, 10, -4 },
              { -35771, 10, -4 },
              { -45952, 10, -4 },
              { -44907, 10, -4 },
              { -42816, 10, -4 },
              { 27852, 10, -4 },
              { 25578, 10, -4 },
              { 18676, 10, -4 },
              { 18676, 10, -4 },
              { 25578, 10, -4 },
              { 10829, 10, -4 },
              { 3926, 10, -4 },
              { 3926, 10, -4 },
              { 10829, 10, -4 },
              { 45952, 10, -4 },
              { 36652, 10, -4 },
              { -25652, 10, -4 },
              { -22017, 10, -4 },
              { -3851, 10, -3 },
              { -51616, 10, -4 },
              { -49923, 10, -4 },
              { -39172, 10, -4 },
              { -47832, 10, -4 },
              { -4646, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                14,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                13,
                15,
                13,
                14,
                15,
                17,
                18,
                19,
                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 { 388, 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 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 '00000371E07B30004000000000000000000000000001600000003C40
0000000000000001C000001E04100000000D0CC5DE06B39793481408AC032572740082F8A9612A
380988353E2C988C26B2A4B91B8430286CD01388A827B4C0B00E00000100000000000000020000
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-[4-(3-methoxyphenyl)thiazol-2-yl]piperidine-4-carboxamide"
      },
      {
        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-[4-(3-methoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide"
      },
      {
        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-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carbo
xamide"
      },
      {
        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-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carbo
xamide"
      },
      {
        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-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carbo
xamide"
      },
      {
        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-[4-(3-methoxyphenyl)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/C16H19N3O2S/c1-21-13-4-2-3-12(9-13)14-10-22-16(18
-14)19-7-5-11(6-8-19)15(17)20/h2-4,9-11H,5-8H2,1H3,(H2,17,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "AZTDMSFEQMRBLB-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 { 24, 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 "317.11979803"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H19N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "317.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC(=C1)C2=CSC(=N2)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 "COC1=CC=CC(=C1)C2=CSC(=N2)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 "317.11979803"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}