PC-Compounds ::= {
  {
    id {
      id cid 3670092
    },
    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
      },
      element {
        cl,
        s,
        s,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        24,
        8,
        10,
        9,
        14,
        11,
        7,
        10,
        11,
        10,
        13,
        8,
        9,
        25,
        26,
        27,
        28,
        29,
        12,
        13,
        15,
        16,
        17,
        30,
        31,
        18,
        32,
        19,
        33,
        20,
        21,
        19,
        34,
        35,
        22,
        36,
        23,
        37,
        24,
        38,
        24,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 9,
        below 25,
        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
        },
        conformers {
          {
            x {
              { 119921, 10, -4 },
              { 64783, 10, -4 },
              { 77674, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 64783, 10, -4 },
              { 70619, 10, -4 },
              { 67889, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 80781, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 90566, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 97245, 10, -4 },
              { 93673, 10, -4 },
              { 10703, 10, -3 },
              { 103458, 10, -4 },
              { 110136, 10, -4 },
              { 60408, 10, -4 },
              { 75228, 10, -4 },
              { 75228, 10, -4 },
              { 67684, 10, -4 },
              { 61751, 10, -4 },
              { 80575, 10, -4 },
              { 74643, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 95318, 10, -4 },
              { 89532, 10, -4 },
              { 11117, 10, -3 },
              { 105384, 10, -4 }
            },
            y {
              { 21167, 10, -4 },
              { -24249, 10, -4 },
              { 3413, 10, -4 },
              { 3799, 10, -4 },
              { -11201, 10, -4 },
              { -26201, 10, -4 },
              { -8154, 10, -4 },
              { -16201, 10, -4 },
              { 1351, 10, -4 },
              { -21201, 10, -4 },
              { -6201, 10, -4 },
              { -11201, 10, -4 },
              { -21201, 10, -4 },
              { 12918, 10, -4 },
              { -5855, 10, -4 },
              { -26548, 10, -4 },
              { 14981, 10, -4 },
              { -10993, 10, -4 },
              { -2141, 10, -3 },
              { 7538, 10, -4 },
              { 24486, 10, -4 },
              { 96, 10, -2 },
              { 26548, 10, -4 },
              { 19105, 10, -4 },
              { -3761, 10, -4 },
              { -20349, 10, -4 },
              { -12054, 10, -4 },
              { 7548, 10, -4 },
              { 2225, 10, -4 },
              { 19115, 10, -4 },
              { 13792, 10, -4 },
              { 345, 10, -4 },
              { -32748, 10, -4 },
              { -7873, 10, -4 },
              { -2453, 10, -3 },
              { 1644, 10, -4 },
              { 291, 10, -2 },
              { 4985, 10, -4 },
              { 32441, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                11,
                12,
                12,
                13,
                15,
                16,
                17,
                17,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                10,
                11,
                10,
                13,
                9,
                12,
                13,
                15,
                16,
                18,
                19,
                20,
                21,
                19,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 507, 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 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 '00000371C07B20006400000000000000000000000001600000003060
80000000000040814000001E06000000000C2AC5D824B1C083000008A802255274008210016407
100988010866C808203AA1DF91842188608600A8C9C71888008E04000000000200000800000000
040000000000000000'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 "3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydrothiazo
lo[2,3-b]quinazolin-5-one"
      },
      {
        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 "3-[[(4-chlorophenyl)methylthio]methyl]-2,3-dihydrothiazolo
[2,3-b]quinazolin-5-one"
      },
      {
        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 "3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydro-[1,3]
thiazolo[2,3-b]quinazolin-5-one"
      },
      {
        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 "3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydro-[1,3]
thiazolo[2,3-b]quinazolin-5-one"
      },
      {
        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 "3-[(4-chlorophenyl)methylsulfanylmethyl]-2,3-dihydro-[1,3]
thiazolo[2,3-b]quinazolin-5-one"
      },
      {
        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 "3-[[(4-chlorobenzyl)thio]methyl]-2,3-dihydrothiazolo[2,3-b
]quinazolin-5-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H15ClN2OS2/c19-13-7-5-12(6-8-13)9-23-10-14-11-
24-18-20-16-4-2-1-3-15(16)17(22)21(14)18/h1-8,14H,9-11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XXZNPEFTVPSLQG-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 { 44, 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 "374.0314331"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H15ClN2OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(N2C(=O)C3=CC=CC=C3N=C2S1)CSCC4=CC=C(C=C4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(N2C(=O)C3=CC=CC=C3N=C2S1)CSCC4=CC=C(C=C4)Cl"
      },
      {
        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 { 833, 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 "374.0314331"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}