PC-Compound ::= {
  id {
    id cid 12725098
  },
  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
    },
    element {
      s,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14
    },
    aid2 {
      4,
      8,
      6,
      8,
      17,
      7,
      8,
      7,
      7,
      9,
      10,
      11,
      15,
      16,
      12,
      18,
      13,
      19,
      20,
      21,
      22,
      14,
      23,
      14,
      24,
      25
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 2366, 10, -3 },
            { 39538, 10, -4 },
            { 3675, 10, -3 },
            { 2057, 10, -3 },
            { 2866, 10, -3 },
            { 35471, 10, -4 },
            { 2866, 10, -3 },
            { 3366, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 41349, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 31164, 10, -4 },
            { 30331, 10, -4 },
            { 45704, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 46364, 10, -4 },
            { 44993, 10, -4 },
            { 36333, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 2866, 10, -3 }
          },
          y {
            { 10036, 10, -4 },
            { 18126, 10, -4 },
            { 526, 10, -4 },
            { 526, 10, -4 },
            { -15352, 10, -4 },
            { 27262, 10, -4 },
            { -5352, 10, -4 },
            { 10036, 10, -4 },
            { -20352, 10, -4 },
            { -20352, 10, -4 },
            { 35352, 10, -4 },
            { -30352, 10, -4 },
            { -30352, 10, -4 },
            { -35352, 10, -4 },
            { 31722, 10, -4 },
            { 23795, 10, -4 },
            { 17478, 10, -4 },
            { -17252, 10, -4 },
            { -17252, 10, -4 },
            { 31708, 10, -4 },
            { 40368, 10, -4 },
            { 38996, 10, -4 },
            { -33452, 10, -4 },
            { -33452, 10, -4 },
            { -41552, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              3,
              3,
              4,
              5,
              5,
              9,
              10,
              12,
              13
            },
            aid2 {
              4,
              8,
              7,
              8,
              7,
              9,
              10,
              12,
              13,
              14,
              14
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 171, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C0730000400000000000000000000000000160000000300000
00000000000001C000001C04104000000C00C11B04331086C81000A4022262240082D0092000A9
0988A02804988828A28099118420086890020888071080000E0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-ethyl-3-phenyl-1,2,4-thiadiazol-5-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "ethyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C10H11N3S/c1-2-11-10-12-9(13-14-10)8-6-4-3-5-7-8/h3
-7H,2H2,1H3,(H,11,12,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "OHZGPFLYXAJITG-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 23, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 205067368, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C10H11N3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 20527944, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CCNC1=NC(=NS1)C2=CC=CC=C2"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CCNC1=NC(=NS1)C2=CC=CC=C2"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 66, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 205067368, 10, -6 }
    }
  },
  count {
    heavy-atom 14,
    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 3
  }
}