PC-Compounds ::= {
  {
    id {
      id cid 52062135
    },
    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,
        36,
        37,
        38,
        39,
        40
      },
      element {
        cl,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        21,
        14,
        15,
        7,
        8,
        12,
        9,
        10,
        11,
        6,
        14,
        15,
        9,
        22,
        23,
        10,
        24,
        25,
        26,
        27,
        28,
        29,
        13,
        32,
        33,
        14,
        30,
        31,
        34,
        35,
        36,
        16,
        17,
        18,
        19,
        37,
        20,
        38,
        21,
        39,
        21,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 3675, 10, -3 },
              { 35471, 10, -4 },
              { 27336, 10, -4 },
              { 2366, 10, -3 },
              { 2057, 10, -3 },
              { 41349, 10, -4 },
              { 25526, 10, -4 },
              { 37281, 10, -4 },
              { 21458, 10, -4 },
              { 23269, 10, -4 },
              { 39538, 10, -4 },
              { 29146, 10, -4 },
              { 3366, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45656, 10, -4 },
              { 46489, 10, -4 },
              { 1951, 10, -3 },
              { 25958, 10, -4 },
              { 43297, 10, -4 },
              { 36849, 10, -4 },
              { 17151, 10, -4 },
              { 16318, 10, -4 },
              { 43845, 10, -4 },
              { 44678, 10, -4 },
              { 18962, 10, -4 },
              { 18129, 10, -4 },
              { 34162, 10, -4 },
              { 32791, 10, -4 },
              { 24131, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 4269, 10, -3 }
            },
            y {
              { -54055, 10, -4 },
              { -8177, 10, -4 },
              { 18559, 10, -4 },
              { 3683, 10, -3 },
              { 1333, 10, -4 },
              { -8177, 10, -4 },
              { 26649, 10, -4 },
              { 19604, 10, -4 },
              { 35784, 10, -4 },
              { 28739, 10, -4 },
              { 45965, 10, -4 },
              { 9423, 10, -4 },
              { 54055, 10, -4 },
              { 1333, 10, -4 },
              { -14055, 10, -4 },
              { -24055, 10, -4 },
              { -29055, 10, -4 },
              { -29055, 10, -4 },
              { -39055, 10, -4 },
              { -39055, 10, -4 },
              { -44055, 10, -4 },
              { 22189, 10, -4 },
              { 30116, 10, -4 },
              { 18104, 10, -4 },
              { 13419, 10, -4 },
              { 37284, 10, -4 },
              { 41969, 10, -4 },
              { 33199, 10, -4 },
              { 25272, 10, -4 },
              { 4963, 10, -4 },
              { 1289, 10, -3 },
              { 50425, 10, -4 },
              { 42498, 10, -4 },
              { 50411, 10, -4 },
              { 59071, 10, -4 },
              { 577, 10, -2 },
              { -25955, 10, -4 },
              { -25955, 10, -4 },
              { -42155, 10, -4 },
              { -42155, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                6,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                14,
                15,
                6,
                14,
                15,
                17,
                18,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 317, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E073A0000400000000000000000000000001600000003C40
0000000000000001C000001E02080000000C02C19A24320083000440AA02217210009200002C05
001A8821B80ED80A66B281B7399B310064C80198A98798C8208E04000000000000000800000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(4-chlorophenyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,3,4
-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(4-chlorophenyl)-5-[(4-ethyl-1-piperazinyl)methyl]-1,3,4
-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(4-chlorophenyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,3,4
-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(4-chlorophenyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,3,4
-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(4-chlorophenyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,3,4
-oxadiazole"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(4-chlorophenyl)-5-[(4-ethylpiperazino)methyl]-1,3,4-oxa
diazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H19ClN4O/c1-2-19-7-9-20(10-8-19)11-14-17-18-15
(21-14)12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WCFBZFPINWWGFE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 21, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "306.1247389"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H19ClN4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "306.79"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 454, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "306.1247389"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}