PC-Compounds ::= {
  {
    id {
      id cid 25227385
    },
    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,
        42,
        43,
        44,
        45
      },
      element {
        cl,
        cl,
        f,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        28,
        28,
        28
      },
      aid2 {
        15,
        22,
        27,
        21,
        28,
        6,
        7,
        11,
        9,
        8,
        10,
        29,
        9,
        30,
        31,
        12,
        13,
        14,
        15,
        16,
        19,
        20,
        17,
        32,
        18,
        33,
        23,
        22,
        34,
        21,
        35,
        21,
        36,
        24,
        37,
        25,
        38,
        26,
        26,
        39,
        27,
        40,
        27,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 10,
        below 29,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 31191, 10, -4 },
              { 65832, 10, -4 },
              { 2, 10, 0 },
              { 94644, 10, -4 },
              { 48511, 10, -4 },
              { 40421, 10, -4 },
              { 56602, 10, -4 },
              { 53511, 10, -4 },
              { 43511, 10, -4 },
              { 66112, 10, -4 },
              { 48511, 10, -4 },
              { 37634, 10, -4 },
              { 73544, 10, -4 },
              { 68191, 10, -4 },
              { 39851, 10, -4 },
              { 57172, 10, -4 },
              { 83054, 10, -4 },
              { 77702, 10, -4 },
              { 27688, 10, -4 },
              { 41701, 10, -4 },
              { 85133, 10, -4 },
              { 57172, 10, -4 },
              { 39851, 10, -4 },
              { 2181, 10, -3 },
              { 35823, 10, -4 },
              { 48511, 10, -4 },
              { 25878, 10, -4 },
              { 102075, 10, -4 },
              { 60986, 10, -4 },
              { 59576, 10, -4 },
              { 52863, 10, -4 },
              { 72254, 10, -4 },
              { 63584, 10, -4 },
              { 62541, 10, -4 },
              { 87662, 10, -4 },
              { 78991, 10, -4 },
              { 25167, 10, -4 },
              { 47867, 10, -4 },
              { 34482, 10, -4 },
              { 15644, 10, -4 },
              { 38345, 10, -4 },
              { 48511, 10, -4 },
              { 106224, 10, -4 },
              { 106683, 10, -4 },
              { 97927, 10, -4 }
            },
            y {
              { -18874, 10, -4 },
              { -38874, 10, -4 },
              { 38874, 10, -4 },
              { -15357, 10, -4 },
              { -8875, 10, -4 },
              { -2997, 10, -4 },
              { -2997, 10, -4 },
              { 6514, 10, -4 },
              { 6514, 10, -4 },
              { -6087, 10, -4 },
              { -18874, 10, -4 },
              { 14604, 10, -4 },
              { 604, 10, -4 },
              { -15868, 10, -4 },
              { -23874, 10, -4 },
              { -23874, 10, -4 },
              { -2486, 10, -4 },
              { -18958, 10, -4 },
              { 13559, 10, -4 },
              { 23739, 10, -4 },
              { -12267, 10, -4 },
              { -33874, 10, -4 },
              { -33874, 10, -4 },
              { 21649, 10, -4 },
              { 3183, 10, -3 },
              { -38874, 10, -4 },
              { 30784, 10, -4 },
              { -8666, 10, -4 },
              { 1387, 10, -4 },
              { 7803, 10, -4 },
              { 1268, 10, -3 },
              { 6669, 10, -4 },
              { -20017, 10, -4 },
              { -20775, 10, -4 },
              { 1663, 10, -4 },
              { -25023, 10, -4 },
              { 7895, 10, -4 },
              { 24388, 10, -4 },
              { -36974, 10, -4 },
              { 21001, 10, -4 },
              { 37494, 10, -4 },
              { -45075, 10, -4 },
              { -13274, 10, -4 },
              { -4517, 10, -4 },
              { -4059, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23,
                24,
                25
              },
              aid2 {
                10,
                13,
                14,
                15,
                16,
                19,
                20,
                17,
                18,
                23,
                22,
                21,
                21,
                24,
                25,
                26,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 547, 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 4
      },
      {
        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 0
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07B21000600000000000000000000000001000000003060
C0000000000000015000001F02080000000C2EC1982E32C682000400A00324624000920C002127
001888003E6E980C26A2C5B39BC4302864C811C8E80790D0E30E20001000020000104000200004
000020000000000000'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-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphen
yl)-3,4-dihydropyrazole"
      },
      {
        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-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphen
yl)-3,4-dihydropyrazole"
      },
      {
        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-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphen
yl)-3,4-dihydropyrazole"
      },
      {
        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-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphen
yl)-3,4-dihydropyrazole"
      },
      {
        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-[2,5-bis(chloranyl)phenyl]-5-(4-fluorophenyl)-3-(4-metho
xyphenyl)-3,4-dihydropyrazole"
      },
      {
        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 "1-(2,5-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphen
yl)-2-pyrazoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H17Cl2FN2O/c1-28-18-9-4-15(5-10-18)21-13-20(14
-2-7-17(25)8-3-14)26-27(21)22-12-16(23)6-11-19(22)24/h2-12,21H,13H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XFUROAXTHFHMSZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 64, 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 "414.0701967"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H17Cl2FN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "415.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)C2CC(=NN2C3=C(C=CC(=C3)Cl)Cl)C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)C2CC(=NN2C3=C(C=CC(=C3)Cl)Cl)C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 248, 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 "414.0701967"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}