PC-Compounds ::= {
  {
    id {
      id cid 67245078
    },
    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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        5,
        12,
        6,
        8,
        12,
        7,
        9,
        27,
        12,
        13,
        13,
        9,
        10,
        21,
        8,
        11,
        22,
        23,
        24,
        25,
        26,
        28,
        29,
        30,
        31,
        32,
        33,
        14,
        15,
        34,
        35,
        16,
        17,
        18,
        36,
        19,
        37,
        20,
        38,
        20,
        39,
        40
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 9,
        bottom 10,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 11,
        below 22,
        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,
          40
        },
        conformers {
          {
            x {
              { 2923, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45411, 10, -4 },
              { 3232, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 4232, 10, -3 },
              { 48198, 10, -4 },
              { 44131, 10, -4 },
              { 50009, 10, -4 },
              { 34186, 10, -4 },
              { 45942, 10, -4 },
              { 30118, 10, -4 },
              { 35996, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 3732, 10, -3 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 57741, 10, -4 },
              { 6001, 10, -3 },
              { 51541, 10, -4 },
              { 53338, 10, -4 },
              { 52505, 10, -4 },
              { 56175, 10, -4 },
              { 30542, 10, -4 },
              { 49586, 10, -4 },
              { 23952, 10, -4 },
              { 33474, 10, -4 }
            },
            y {
              { 1465, 10, -4 },
              { 17342, 10, -4 },
              { 37342, 10, -4 },
              { 1465, 10, -4 },
              { -8046, 10, -4 },
              { 22342, 10, -4 },
              { 32342, 10, -4 },
              { 22342, 10, -4 },
              { 32342, 10, -4 },
              { 17342, 10, -4 },
              { 37342, 10, -4 },
              { 7342, 10, -4 },
              { -8046, 10, -4 },
              { -16136, 10, -4 },
              { -25272, 10, -4 },
              { -33362, 10, -4 },
              { -26317, 10, -4 },
              { -42497, 10, -4 },
              { -35452, 10, -4 },
              { -43543, 10, -4 },
              { 16142, 10, -4 },
              { 38542, 10, -4 },
              { 16516, 10, -4 },
              { 23419, 10, -4 },
              { 38169, 10, -4 },
              { 31266, 10, -4 },
              { 43543, 10, -4 },
              { 22712, 10, -4 },
              { 14242, 10, -4 },
              { 11973, 10, -4 },
              { 31973, 10, -4 },
              { 40442, 10, -4 },
              { 42712, 10, -4 },
              { -19603, 10, -4 },
              { -11676, 10, -4 },
              { -32714, 10, -4 },
              { -21301, 10, -4 },
              { -47513, 10, -4 },
              { -361, 10, -2 },
              { -49206, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                5,
                6,
                7,
                15,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                5,
                12,
                12,
                13,
                13,
                10,
                11,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 308, 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 3
      },
      {
        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 '00000371E07380004000000000000000000000000001600000003C40
0000000000000001C000001C04104000000C28C11B04331087C81000A4022262240002D0092000
A80988803800888868228099119420002890028888071080800E00000000000000000000000000
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 "3-benzyl-5-(2,5-dimethylpiperazin-1-yl)-1,2,4-thiadiazole"
      },
      {
        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-(2,5-dimethyl-1-piperazinyl)-3-(phenylmethyl)-1,2,4-thia
diazole"
      },
      {
        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-benzyl-5-(2,5-dimethylpiperazin-1-yl)-1,2,4-thiadiazole"
      },
      {
        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-benzyl-5-(2,5-dimethylpiperazin-1-yl)-1,2,4-thiadiazole"
      },
      {
        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-(2,5-dimethylpiperazin-1-yl)-3-(phenylmethyl)-1,2,4-thia
diazole"
      },
      {
        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-benzyl-5-(2,5-dimethylpiperazino)-1,2,4-thiadiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H20N4S/c1-11-10-19(12(2)9-16-11)15-17-14(18-20
-15)8-13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MNXFWAQFMGUKND-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 "288.14086783"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H20N4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "288.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CNC(CN1C2=NC(=NS2)CC3=CC=CC=C3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CNC(CN1C2=NC(=NS2)CC3=CC=CC=C3)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 { 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 "288.14086783"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}