PC-Compounds ::= {
  {
    id {
      id cid 889170
    },
    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 {
        s,
        s,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        14,
        16,
        16,
        12,
        8,
        9,
        12,
        10,
        11,
        13,
        15,
        16,
        17,
        15,
        34,
        35,
        10,
        23,
        24,
        11,
        25,
        26,
        27,
        28,
        29,
        30,
        14,
        31,
        32,
        33,
        15,
        18,
        19,
        20,
        36,
        21,
        37,
        22,
        38,
        22,
        39,
        40
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 39771, 10, -4 },
              { 23135, 10, -4 },
              { 66227, 10, -4 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 3808, 10, -3 },
              { 55293, 10, -4 },
              { 66227, 10, -4 },
              { 48907, 10, -4 },
              { 66227, 10, -4 },
              { 48907, 10, -4 },
              { 57567, 10, -4 },
              { 57567, 10, -4 },
              { 48907, 10, -4 },
              { 47861, 10, -4 },
              { 3308, 10, -3 },
              { 34013, 10, -4 },
              { 24067, 10, -4 },
              { 3989, 10, -3 },
              { 2, 10, 0 },
              { 35823, 10, -4 },
              { 25878, 10, -4 },
              { 68348, 10, -4 },
              { 72333, 10, -4 },
              { 42801, 10, -4 },
              { 46786, 10, -4 },
              { 72333, 10, -4 },
              { 68348, 10, -4 },
              { 46786, 10, -4 },
              { 42801, 10, -4 },
              { 63767, 10, -4 },
              { 57567, 10, -4 },
              { 51367, 10, -4 },
              { 61189, 10, -4 },
              { 54004, 10, -4 },
              { 20423, 10, -4 },
              { 46056, 10, -4 },
              { 13834, 10, -4 },
              { 39467, 10, -4 },
              { 23356, 10, -4 }
            },
            y {
              { 1283, 10, -4 },
              { -5103, 10, -4 },
              { -2785, 10, -4 },
              { 12215, 10, -4 },
              { 32215, 10, -4 },
              { -14809, 10, -4 },
              { -19421, 10, -4 },
              { 17215, 10, -4 },
              { 17215, 10, -4 },
              { 27215, 10, -4 },
              { 27215, 10, -4 },
              { 2215, 10, -4 },
              { 42215, 10, -4 },
              { -2785, 10, -4 },
              { -1273, 10, -3 },
              { -6149, 10, -4 },
              { -23944, 10, -4 },
              { -2499, 10, -3 },
              { -32035, 10, -4 },
              { -34125, 10, -4 },
              { -4117, 10, -3 },
              { -42215, 10, -4 },
              { 11389, 10, -4 },
              { 18292, 10, -4 },
              { 18292, 10, -4 },
              { 11389, 10, -4 },
              { 26139, 10, -4 },
              { 33041, 10, -4 },
              { 33041, 10, -4 },
              { 26139, 10, -4 },
              { 42215, 10, -4 },
              { 48415, 10, -4 },
              { 42215, 10, -4 },
              { -17505, 10, -4 },
              { -25486, 10, -4 },
              { -19974, 10, -4 },
              { -31386, 10, -4 },
              { -34773, 10, -4 },
              { -46186, 10, -4 },
              { -47879, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                14,
                17,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                14,
                16,
                15,
                16,
                15,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 494, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 2
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E073A0006000000000000000000000000001000000003C40
00000000000000010000001E04100000000808C1D00433C0834000088C00255250008200006102
180888000864C8886022C09191942008608602C8C8671000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-amino-3-phenyl-2-thioxo-thiazol-5-yl)-(4-methylpiperazi
n-1-yl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-amino-3-phenyl-2-sulfanylidene-5-thiazolyl)-(4-methyl-1
-piperazinyl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-met
hylpiperazin-1-yl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-met
hylpiperazin-1-yl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-azanyl-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-me
thylpiperazin-1-yl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-amino-3-phenyl-2-thioxo-4-thiazolin-5-yl)-(4-methylpipe
razino)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H18N4OS2/c1-17-7-9-18(10-8-17)14(20)12-13(16)1
9(15(21)22-12)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XEANEUCWOMKWJS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 22, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "334.09220356"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H18N4OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "334.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1CCN(CC1)C(=O)C2=C(N(C(=S)S2)C3=CC=CC=C3)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1CCN(CC1)C(=O)C2=C(N(C(=S)S2)C3=CC=CC=C3)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 11, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "334.09220356"
      }
    },
    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
    }
  }
}