PC-Compounds ::= {
  {
    id {
      id cid 16682348
    },
    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
      },
      element {
        cl,
        cl,
        s,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        13,
        31,
        10,
        15,
        12,
        15,
        7,
        12,
        11,
        29,
        30,
        15,
        11,
        12,
        19,
        20,
        10,
        13,
        14,
        21,
        22,
        23,
        24,
        16,
        17,
        25,
        18,
        26,
        18,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3, 10, 0 },
              { 0, 10, 0 },
              { 55981, 10, -4 },
              { 47891, 10, -4 },
              { 60981, 10, -4 },
              { 43292, 10, -4 },
              { 64071, 10, -4 },
              { 45103, 10, -4 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 4917, 10, -3 },
              { 50981, 10, -4 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 55981, 10, -4 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 39963, 10, -4 },
              { 40796, 10, -4 },
              { 452, 10, -2 },
              { 41215, 10, -4 },
              { 5431, 10, -3 },
              { 53477, 10, -4 },
              { 6135, 10, -3 },
              { 33291, 10, -4 },
              { 6135, 10, -3 },
              { 4732, 10, -3 },
              { 45814, 10, -4 },
              { 37126, 10, -4 },
              { 1, 10, 0 }
            },
            y {
              { 262, 10, -2 },
              { 46284, 10, -4 },
              { 412, 10, -2 },
              { 57078, 10, -4 },
              { 66588, 10, -4 },
              { 91904, 10, -4 },
              { 57078, 10, -4 },
              { 74679, 10, -4 },
              { 262, 10, -2 },
              { 362, 10, -2 },
              { 83814, 10, -4 },
              { 66588, 10, -4 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 78146, 10, -4 },
              { 70219, 10, -4 },
              { 42026, 10, -4 },
              { 35123, 10, -4 },
              { 80347, 10, -4 },
              { 88274, 10, -4 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 0, 10, 0 },
              { 97568, 10, -4 },
              { 91256, 10, -4 },
              { 46284, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                7,
                9,
                9,
                13,
                14,
                16,
                17
              },
              aid2 {
                12,
                15,
                7,
                12,
                15,
                13,
                14,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 235, 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 2
      },
      {
        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 5
      },
      {
        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 '00000371C07320004600000000000000000000000001600000003000
0000000000000001C000001E06180000000C02C5DA24B00080400448AA02217210001200006805
101A888130028808202AA153108820002298000888070080000E00000000000100000000000000
020000000000000000'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 "2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl
]ethanamine;hydrochloride"
      },
      {
        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 "2-[5-[(2-chlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]eth
anamine;hydrochloride"
      },
      {
        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 "2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl
]ethanamine;hydrochloride"
      },
      {
        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 "2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl
]ethanamine;hydrochloride"
      },
      {
        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 "2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl
]ethanamine;hydrochloride"
      },
      {
        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 "2-[5-[(2-chlorobenzyl)thio]-1,3,4-oxadiazol-2-yl]ethylamin
e;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C11H12ClN3OS.ClH/c12-9-4-2-1-3-8(9)7-17-11-15-14-
10(16-11)5-6-13;/h1-4H,5-7,13H2;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "AIUSHWLGTYYSRT-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "305.0156386"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H13Cl2N3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C(=C1)CSC2=NN=C(O2)CCN)Cl.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C(=C1)CSC2=NN=C(O2)CCN)Cl.Cl"
      },
      {
        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 { 902, 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 "305.0156386"
      }
    },
    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 2,
      tautomers -1
    }
  }
}