PC-Compounds ::= {
  {
    id {
      id cid 2460667
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        15,
        18,
        22,
        11,
        12,
        14,
        7,
        10,
        14,
        19,
        9,
        11,
        12,
        11,
        23,
        24,
        13,
        16,
        17,
        15,
        18,
        20,
        25,
        21,
        26,
        19,
        27,
        22,
        28,
        22,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 73077, 10, -4 },
              { 47026, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 55116, 10, -4 },
              { 61808, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 56808, 10, -4 },
              { 60875, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 7082, 10, -3 },
              { 54997, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 74888, 10, -4 },
              { 59064, 10, -4 },
              { 6901, 10, -3 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 74464, 10, -4 },
              { 48831, 10, -4 },
              { 5135, 10, -3 },
              { 81054, 10, -4 },
              { 5542, 10, -3 }
            },
            y {
              { 36783, 10, -4 },
              { 46783, 10, -4 },
              { -46783, 10, -4 },
              { -8162, 10, -4 },
              { 16783, 10, -4 },
              { 16783, 10, -4 },
              { 21783, 10, -4 },
              { 585, 10, -3 },
              { -1581, 10, -4 },
              { 6783, 10, -4 },
              { 1783, 10, -4 },
              { -10241, 10, -4 },
              { -19377, 10, -4 },
              { 21783, 10, -4 },
              { 31783, 10, -4 },
              { -20422, 10, -4 },
              { -27467, 10, -4 },
              { 36783, 10, -4 },
              { 31783, 10, -4 },
              { -29558, 10, -4 },
              { -36602, 10, -4 },
              { -37648, 10, -4 },
              { 786, 10, -3 },
              { 957, 10, -4 },
              { -15406, 10, -4 },
              { -26819, 10, -4 },
              { 34883, 10, -4 },
              { -30206, 10, -4 },
              { -41618, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                7,
                8,
                8,
                9,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                20,
                21
              },
              aid2 {
                11,
                12,
                7,
                14,
                19,
                9,
                11,
                12,
                16,
                17,
                15,
                18,
                20,
                21,
                19,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 506, 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 3
      },
      {
        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 '000003718073B0000600000000000000000000000001600000003040
0000000000000001C000001E02080000000C02C19A24300082000440AA02317310009200002C05
001A8821B80ED84A66B281B739DB310064CE0198A98798C8208E04000000000000000800000000
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 "4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]m
ethyl]pyridazin-3-one"
      },
      {
        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 "4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]m
ethyl]-3-pyridazinone"
      },
      {
        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 "4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]m
ethyl]pyridazin-3-one"
      },
      {
        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 "4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]m
ethyl]pyridazin-3-one"
      },
      {
        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 "4,5-bis(chloranyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-
2-yl]methyl]pyridazin-3-one"
      },
      {
        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 "4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]m
ethyl]pyridazin-3-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H7Cl3N4O2/c14-8-3-1-7(2-4-8)12-19-18-10(22-12)
6-20-13(21)11(16)9(15)5-17-20/h1-5H,6H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JZLIRWOEBPNNEI-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 { 28, 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 "355.963459"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H7Cl3N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "357.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C2=NN=C(O2)CN3C(=O)C(=C(C=N3)Cl)Cl)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C2=NN=C(O2)CN3C(=O)C(=C(C=N3)Cl)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 "2021.10.14"
        },
        value fval { 716, 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 "355.963459"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}