PC-Compounds ::= {
  {
    id {
      id cid 12056859
    },
    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,
        41
      },
      element {
        cl,
        cl,
        s,
        f,
        f,
        f,
        f,
        f,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        26,
        26,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        18,
        19,
        16,
        28,
        25,
        25,
        25,
        28,
        28,
        11,
        14,
        15,
        14,
        17,
        32,
        20,
        24,
        30,
        27,
        16,
        18,
        19,
        20,
        24,
        33,
        34,
        22,
        23,
        27,
        22,
        23,
        25,
        35,
        36,
        26,
        29,
        37,
        38,
        31,
        39,
        31,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 48198, 10, -4 },
              { 3732, 10, -3 },
              { 2732, 10, -3 },
              { 4732, 10, -3 },
              { 50009, 10, -4 },
              { 34186, 10, -4 },
              { 3732, 10, -3 },
              { 54921, 10, -4 },
              { 2923, 10, -3 },
              { 79295, 10, -4 },
              { 20565, 10, -4 },
              { 45411, 10, -4 },
              { 3732, 10, -3 },
              { 4232, 10, -3 },
              { 62353, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3232, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 71863, 10, -4 },
              { 3732, 10, -3 },
              { 73942, 10, -4 },
              { 26443, 10, -4 },
              { 44131, 10, -4 },
              { 83453, 10, -4 },
              { 88805, 10, -4 },
              { 90884, 10, -4 },
              { 5621, 10, -3 },
              { 65263, 10, -4 },
              { 57467, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 69335, 10, -4 },
              { 40487, 10, -4 },
              { 84742, 10, -4 },
              { 93413, 10, -4 },
              { 96781, 10, -4 }
            },
            y {
              { -5352, 10, -4 },
              { -5352, 10, -4 },
              { 28126, 10, -4 },
              { -45352, 10, -4 },
              { -35352, 10, -4 },
              { -35352, 10, -4 },
              { 45352, 10, -4 },
              { 38307, 10, -4 },
              { 4648, 10, -4 },
              { 7436, 10, -4 },
              { 10526, 10, -4 },
              { 17728, 10, -4 },
              { 36217, 10, -4 },
              { 10526, 10, -4 },
              { -5352, 10, -4 },
              { 20036, 10, -4 },
              { 14127, 10, -4 },
              { -10352, 10, -4 },
              { -10352, 10, -4 },
              { 20036, 10, -4 },
              { -25352, 10, -4 },
              { -20352, 10, -4 },
              { -20352, 10, -4 },
              { 11037, 10, -4 },
              { -35352, 10, -4 },
              { 1255, 10, -4 },
              { 28126, 10, -4 },
              { 37262, 10, -4 },
              { -1835, 10, -4 },
              { 14638, 10, -4 },
              { 4856, 10, -4 },
              { 1371, 10, -4 },
              { 19601, 10, -4 },
              { 17944, 10, -4 },
              { -23452, 10, -4 },
              { -23452, 10, -4 },
              { -2893, 10, -4 },
              { 32246, 10, -4 },
              { -7899, 10, -4 },
              { 18786, 10, -4 },
              { 294, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                11,
                12,
                12,
                14,
                15,
                15,
                16,
                18,
                19,
                21,
                21,
                24,
                26,
                29,
                30
              },
              aid2 {
                11,
                14,
                20,
                24,
                30,
                16,
                18,
                19,
                20,
                22,
                23,
                22,
                23,
                26,
                29,
                31,
                31
              }
            }
          }
        }
      }
    },
    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 { 639, 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 10
      },
      {
        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 1
      },
      {
        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 6
      },
      {
        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 '00000371C07B81C04600000000000000000000000001600000003C40
0000000000000001F000001D06180000000C0AC15E34BDF192C81008B20736676400B28423310F
301DD8B438669888E0E2E1DBD1D4A408788802C8C82F1080000E08000020008000101000004001
000020000000000000'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 "1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluorometh
ylsulfanyl)-5-(2-pyridylmethylamino)pyrazole-3-carbonitrile"
      },
      {
        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 "1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluorometh
ylthio)-5-(2-pyridinylmethylamino)-3-pyrazolecarbonitrile"
      },
      {
        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 "1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluorometh
ylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile"
      },
      {
        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 "1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluorometh
ylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile"
      },
      {
        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 "1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-[bis(fl
uoranyl)methylsulfanyl]-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile"
      },
      {
        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 "1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluorometh
ylthio)-5-(2-pyridylmethylamino)pyrazole-3-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(
11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MWMQNVGAHVXSPE-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 { 63, 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 "492.9954127"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H10Cl2F5N5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "494.3"
      },
      {
        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=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)
SC(F)F"
      },
      {
        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=NC(=C1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)
SC(F)F"
      },
      {
        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 { 918, 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 "492.9954127"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}