PC-Compounds ::= {
  {
    id {
      id cid 68777435
    },
    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
      },
      element {
        cl,
        s,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        36,
        6,
        12,
        7,
        9,
        12,
        8,
        10,
        27,
        12,
        13,
        13,
        8,
        11,
        20,
        21,
        22,
        10,
        23,
        24,
        25,
        26,
        28,
        29,
        30,
        14,
        15,
        16,
        17,
        31,
        18,
        32,
        19,
        33,
        19,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 11,
        below 20,
        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
        },
        conformers {
          {
            x {
              { 75557, 10, -4 },
              { 146, 10, -2 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 3078, 10, -3 },
              { 1769, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 2769, 10, -3 },
              { 33568, 10, -4 },
              { 43513, 10, -4 },
              { 295, 10, -2 },
              { 49391, 10, -4 },
              { 35378, 10, -4 },
              { 45323, 10, -4 },
              { 1403, 10, -3 },
              { 11909, 10, -4 },
              { 7924, 10, -4 },
              { 33471, 10, -4 },
              { 37456, 10, -4 },
              { 37456, 10, -4 },
              { 33471, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 46035, 10, -4 },
              { 23334, 10, -4 },
              { 55557, 10, -4 },
              { 32856, 10, -4 },
              { 48968, 10, -4 },
              { 85557, 10, -4 }
            },
            y {
              { 38784, 10, -4 },
              { 4049, 10, -3 },
              { 56368, 10, -4 },
              { 76368, 10, -4 },
              { 4049, 10, -3 },
              { 3098, 10, -3 },
              { 61368, 10, -4 },
              { 71368, 10, -4 },
              { 61368, 10, -4 },
              { 71368, 10, -4 },
              { 56368, 10, -4 },
              { 46368, 10, -4 },
              { 3098, 10, -3 },
              { 2289, 10, -3 },
              { 23935, 10, -4 },
              { 13754, 10, -4 },
              { 15845, 10, -4 },
              { 5664, 10, -4 },
              { 6709, 10, -4 },
              { 55168, 10, -4 },
              { 77194, 10, -4 },
              { 70292, 10, -4 },
              { 55542, 10, -4 },
              { 62445, 10, -4 },
              { 70292, 10, -4 },
              { 77194, 10, -4 },
              { 82568, 10, -4 },
              { 61738, 10, -4 },
              { 53268, 10, -4 },
              { 50999, 10, -4 },
              { 29599, 10, -4 },
              { 13106, 10, -4 },
              { 16493, 10, -4 },
              { 0, 10, 0 },
              { 1693, 10, -4 },
              { 38784, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                6,
                7,
                14,
                14,
                15,
                16,
                17,
                18
              },
              aid2 {
                6,
                12,
                12,
                13,
                13,
                11,
                15,
                16,
                17,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 27, 10, 1 }
      },
      {
        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 2
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07380004400000000000000000000000001600000003C40
0000000000000001C000001C04104000000C28C11B04331087C81000A4022262240082D0092000
A80988A02804988868A28099119420086890028888071080000E00000000000000000000000000
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 "5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole;hydr
ochloride"
      },
      {
        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 "5-(2-methyl-1-piperazinyl)-3-phenyl-1,2,4-thiadiazole;hydr
ochloride"
      },
      {
        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 "5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole;hydr
ochloride"
      },
      {
        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 "5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole;hydr
ochloride"
      },
      {
        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 "5-(2-methylpiperazin-1-yl)-3-phenyl-1,2,4-thiadiazole;hydr
ochloride"
      },
      {
        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 "5-(2-methylpiperazino)-3-phenyl-1,2,4-thiadiazole;hydrochl
oride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C13H16N4S.ClH/c1-10-9-14-7-8-17(10)13-15-12(16-18
-13)11-5-3-2-4-6-11;/h2-6,10,14H,7-9H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FVQMZWKKHMSMKD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "296.0862454"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H17ClN4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "296.82"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CNCCN1C2=NC(=NS2)C3=CC=CC=C3.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CNCCN1C2=NC(=NS2)C3=CC=CC=C3.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 { 693, 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 "296.0862454"
      }
    },
    count {
      heavy-atom 19,
      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 2,
      tautomers -1
    }
  }
}