PC-Compounds ::= {
  {
    id {
      id cid 25272481
    },
    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
      },
      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,
        h
      },
      charge {
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        5,
        11,
        6,
        7,
        19,
        20,
        9,
        10,
        11,
        11,
        12,
        12,
        8,
        21,
        22,
        9,
        23,
        24,
        10,
        25,
        26,
        27,
        28,
        29,
        30,
        13,
        14,
        15,
        16,
        31,
        17,
        32,
        18,
        33,
        18,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 23145, 10, -4 },
              { 36235, 10, -4 },
              { 31235, 10, -4 },
              { 39325, 10, -4 },
              { 26235, 10, -4 },
              { 26235, 10, -4 },
              { 4247, 10, -3 },
              { 2, 10, 0 },
              { 40245, 10, -4 },
              { 22225, 10, -4 },
              { 31235, 10, -4 },
              { 36235, 10, -4 },
              { 42113, 10, -4 },
              { 38045, 10, -4 },
              { 52058, 10, -4 },
              { 43923, 10, -4 },
              { 57936, 10, -4 },
              { 53868, 10, -4 },
              { 33135, 10, -4 },
              { 41082, 10, -4 },
              { 27614, 10, -4 },
              { 20649, 10, -4 },
              { 48056, 10, -4 },
              { 46335, 10, -4 },
              { 16134, 10, -4 },
              { 14414, 10, -4 },
              { 41624, 10, -4 },
              { 46445, 10, -4 },
              { 16025, 10, -4 },
              { 20846, 10, -4 },
              { 31879, 10, -4 },
              { 5458, 10, -3 },
              { 41402, 10, -4 },
              { 64102, 10, -4 },
              { 57513, 10, -4 }
            },
            y {
              { -4164, 10, -4 },
              { 33621, 10, -4 },
              { 11714, 10, -4 },
              { -4164, 10, -4 },
              { -13674, 10, -4 },
              { 33621, 10, -4 },
              { 25802, 10, -4 },
              { 25802, 10, -4 },
              { 16053, 10, -4 },
              { 16053, 10, -4 },
              { 1714, 10, -4 },
              { -13674, 10, -4 },
              { -21764, 10, -4 },
              { -309, 10, -2 },
              { -20719, 10, -4 },
              { -3899, 10, -3 },
              { -28809, 10, -4 },
              { -37945, 10, -4 },
              { 3899, 10, -3 },
              { 37486, 10, -4 },
              { 39665, 10, -4 },
              { 36311, 10, -4 },
              { 23112, 10, -4 },
              { 3065, 10, -3 },
              { 3065, 10, -3 },
              { 23112, 10, -4 },
              { 10008, 10, -4 },
              { 16053, 10, -4 },
              { 16053, 10, -4 },
              { 10008, 10, -4 },
              { -31548, 10, -4 },
              { -15055, 10, -4 },
              { -44654, 10, -4 },
              { -28161, 10, -4 },
              { -42961, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                5,
                13,
                13,
                14,
                15,
                16,
                17
              },
              aid2 {
                5,
                11,
                11,
                12,
                12,
                14,
                15,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    charge 1,
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 257, 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 4
      },
      {
        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 '00000371E07380004000000000000000000000000001600000003000
0000058000000001C000001C04104000000C00C11B04311087C81000A4022262240082D0092000
A80988A02804988868A280D9119420086890028888071080000E00000000000000000000000000
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-(1,4-diazepan-4-ium-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-(1,4-diazepan-4-ium-1-yl)-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-(1,4-diazepan-4-ium-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-(1,4-diazepan-4-ium-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-(1,4-diazepan-4-ium-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-(1,4-diazepan-4-ium-1-yl)-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/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-
4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IENGAZSTLAONAR-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 26, 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 "261.11739273"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H17N4S+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "261.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C[NH2+]CCN(C1)C2=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 "C1C[NH2+]CCN(C1)C2=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 { 739, 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 "261.11739273"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}