PC-Compounds ::= {
  {
    id {
      id cid 20521820
    },
    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,
        n,
        n,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        14,
        17,
        8,
        9,
        10,
        12,
        9,
        13,
        9,
        14,
        13,
        15,
        26,
        13,
        14,
        12,
        11,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        16,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 8,
        top 9,
        bottom 10,
        below 12,
        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 {
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 4732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3232, 10, -3 },
              { 2, 10, 0 },
              { 4232, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 63301, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 26951, 10, -4 },
              { 2922, 10, -3 },
              { 3769, 10, -3 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 71962, 10, -4 },
              { 76636, 10, -4 },
              { 84607, 10, -4 },
              { 92382, 10, -4 },
              { 94651, 10, -4 },
              { 86182, 10, -4 },
              { 60201, 10, -4 },
              { 68671, 10, -4 },
              { 66401, 10, -4 }
            },
            y {
              { -2116, 10, -3 },
              { 884, 10, -3 },
              { 884, 10, -3 },
              { -616, 10, -3 },
              { 884, 10, -3 },
              { -616, 10, -3 },
              { 2616, 10, -3 },
              { 1384, 10, -3 },
              { 384, 10, -3 },
              { 179, 10, -4 },
              { 884, 10, -3 },
              { 175, 10, -2 },
              { 384, 10, -3 },
              { -1116, 10, -3 },
              { 384, 10, -3 },
              { 884, 10, -3 },
              { -2616, 10, -3 },
              { 18589, 10, -4 },
              { 18589, 10, -4 },
              { 3279, 10, -4 },
              { -519, 10, -3 },
              { -2921, 10, -4 },
              { 14209, 10, -4 },
              { 574, 10, -3 },
              { 347, 10, -3 },
              { 1504, 10, -3 },
              { -91, 10, -3 },
              { -91, 10, -3 },
              { 347, 10, -3 },
              { 1194, 10, -3 },
              { 14209, 10, -4 },
              { -3153, 10, -3 },
              { -2926, 10, -3 },
              { -20791, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                3,
                3,
                4,
                4,
                6,
                6
              },
              aid2 {
                10,
                9,
                13,
                9,
                14,
                13,
                14
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 29, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07380004000000000000000000000000000000000002C00
00000000000000018000001C04100000000000C10004831007C810083000000024000050094000
800100800800008008000008000000000810020000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin
-2-yl]-methyl-ammonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "cyano-ethyl-[4-(ethylamino)-6-(methylthio)-1,3,5-triazin-2
-yl]-methylammonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin
-2-yl]-methylazanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin
-2-yl]-methylazanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin
-2-yl]-methyl-azanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "cyano-ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]
-methyl-ammonium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C10H17N6S/c1-5-12-8-13-9(15-10(14-8)17-4)16(3,6-2
)7-11/h5-6H2,1-4H3,(H,12,13,14,15)/q+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BYELVSABHHWFIM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 22, 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 "253.12354074"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C10H17N6S+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "253.35"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCNC1=NC(=NC(=N1)SC)[N+](C)(CC)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCNC1=NC(=NC(=N1)SC)[N+](C)(CC)C#N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 998, 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 "253.12354074"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}