PC-Compounds ::= {
  {
    id {
      id cid 68776170
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        5,
        11,
        6,
        8,
        11,
        7,
        9,
        26,
        11,
        12,
        12,
        7,
        10,
        19,
        20,
        21,
        9,
        22,
        23,
        24,
        25,
        27,
        28,
        29,
        13,
        14,
        15,
        16,
        30,
        17,
        31,
        18,
        32,
        18,
        33,
        34
      },
      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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 7,
        bottom 10,
        below 19,
        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
        },
        conformers {
          {
            x {
              { 2923, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45411, 10, -4 },
              { 3232, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 4232, 10, -3 },
              { 48198, 10, -4 },
              { 58144, 10, -4 },
              { 44131, 10, -4 },
              { 64021, 10, -4 },
              { 50009, 10, -4 },
              { 59954, 10, -4 },
              { 2866, 10, -3 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 52087, 10, -4 },
              { 48101, 10, -4 },
              { 3732, 10, -3 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 60665, 10, -4 },
              { 37965, 10, -4 },
              { 70188, 10, -4 },
              { 47487, 10, -4 },
              { 63598, 10, -4 }
            },
            y {
              { -3626, 10, -4 },
              { 12252, 10, -4 },
              { 32252, 10, -4 },
              { -3626, 10, -4 },
              { -13136, 10, -4 },
              { 17252, 10, -4 },
              { 27252, 10, -4 },
              { 17252, 10, -4 },
              { 27252, 10, -4 },
              { 12252, 10, -4 },
              { 2252, 10, -4 },
              { -13136, 10, -4 },
              { -21226, 10, -4 },
              { -20181, 10, -4 },
              { -30362, 10, -4 },
              { -28271, 10, -4 },
              { -38452, 10, -4 },
              { -37407, 10, -4 },
              { 11052, 10, -4 },
              { 33078, 10, -4 },
              { 26176, 10, -4 },
              { 11426, 10, -4 },
              { 18329, 10, -4 },
              { 26176, 10, -4 },
              { 33078, 10, -4 },
              { 38452, 10, -4 },
              { 17622, 10, -4 },
              { 9152, 10, -4 },
              { 6883, 10, -4 },
              { -14517, 10, -4 },
              { -3101, 10, -3 },
              { -27623, 10, -4 },
              { -44116, 10, -4 },
              { -42423, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                5,
                6,
                13,
                13,
                14,
                15,
                16,
                17
              },
              aid2 {
                5,
                11,
                11,
                12,
                12,
                10,
                14,
                15,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    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 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 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 '00000371E07380004000000000000000000000000001600000003C40
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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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/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"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IOIUPSYOMQPWSR-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 { 27, 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 "260.10956770"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H16N4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "260.36"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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 "260.10956770"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}