PC-Compounds ::= {
  {
    id {
      id cid 2802444
    },
    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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        26
      },
      aid2 {
        19,
        24,
        26,
        4,
        5,
        9,
        7,
        6,
        8,
        27,
        7,
        28,
        29,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        30,
        18,
        31,
        22,
        32,
        23,
        33,
        20,
        34,
        21,
        35,
        19,
        36,
        19,
        37,
        24,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        42,
        43,
        44,
        45
      },
      order {
        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,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 8,
        below 27,
        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 {
              { 75212, 10, -4 },
              { 46701, 10, -4 },
              { 41701, 10, -4 },
              { 38611, 10, -4 },
              { 51701, 10, -4 },
              { 54791, 10, -4 },
              { 46701, 10, -4 },
              { 57579, 10, -4 },
              { 35823, 10, -4 },
              { 46701, 10, -4 },
              { 67524, 10, -4 },
              { 53511, 10, -4 },
              { 25878, 10, -4 },
              { 3989, 10, -3 },
              { 38041, 10, -4 },
              { 55361, 10, -4 },
              { 73402, 10, -4 },
              { 59389, 10, -4 },
              { 69334, 10, -4 },
              { 38041, 10, -4 },
              { 55361, 10, -4 },
              { 2, 10, 0 },
              { 34013, 10, -4 },
              { 46701, 10, -4 },
              { 24067, 10, -4 },
              { 38041, 10, -4 },
              { 57825, 10, -4 },
              { 57891, 10, -4 },
              { 60455, 10, -4 },
              { 70046, 10, -4 },
              { 47345, 10, -4 },
              { 23356, 10, -4 },
              { 46056, 10, -4 },
              { 32671, 10, -4 },
              { 6073, 10, -3 },
              { 79568, 10, -4 },
              { 56868, 10, -4 },
              { 32671, 10, -4 },
              { 6073, 10, -3 },
              { 13834, 10, -4 },
              { 36534, 10, -4 },
              { 20423, 10, -4 },
              { 34941, 10, -4 },
              { 32671, 10, -4 },
              { 41141, 10, -4 }
            },
            y {
              { 46374, 10, -4 },
              { -41374, 10, -4 },
              { 14014, 10, -4 },
              { 4503, 10, -4 },
              { 14014, 10, -4 },
              { 4503, 10, -4 },
              { -1375, 10, -4 },
              { 22104, 10, -4 },
              { 22104, 10, -4 },
              { -11374, 10, -4 },
              { 21059, 10, -4 },
              { 31239, 10, -4 },
              { 21059, 10, -4 },
              { 31239, 10, -4 },
              { -16374, 10, -4 },
              { -16374, 10, -4 },
              { 29149, 10, -4 },
              { 3933, 10, -3 },
              { 38284, 10, -4 },
              { -26374, 10, -4 },
              { -26374, 10, -4 },
              { 29149, 10, -4 },
              { 3933, 10, -3 },
              { -31374, 10, -4 },
              { 38284, 10, -4 },
              { -46374, 10, -4 },
              { 13044, 10, -4 },
              { -866, 10, -4 },
              { 7025, 10, -4 },
              { 15395, 10, -4 },
              { 31888, 10, -4 },
              { 15395, 10, -4 },
              { 31888, 10, -4 },
              { -13274, 10, -4 },
              { -13274, 10, -4 },
              { 28501, 10, -4 },
              { 44994, 10, -4 },
              { -29474, 10, -4 },
              { -29474, 10, -4 },
              { 28501, 10, -4 },
              { 44994, 10, -4 },
              { 433, 10, -2 },
              { -41005, 10, -4 },
              { -49474, 10, -4 },
              { -51744, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                8,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                22,
                23,
                20,
                21,
                19,
                19,
                24,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 475, 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 3
      },
      {
        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 '00000371E07B20000400000000000000000000000001000000003060
C0000000000000015000001E02080000000C2EC1982632C682000400A00324624000920C002127
001888003E6E980C26A2C5B39B84302864C811C8E80790C0E00E24000000000000004800000000
000000000000000000'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 "3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydr
opyrazole"
      },
      {
        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 "3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydr
opyrazole"
      },
      {
        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 "3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydr
opyrazole"
      },
      {
        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 "3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydr
opyrazole"
      },
      {
        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 "3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydr
opyrazole"
      },
      {
        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 "5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-2-pyrazoli
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H19ClN2O/c1-26-20-13-9-16(10-14-20)21-15-22(17
-7-11-18(23)12-8-17)25(24-21)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NOCARNSZIVOOID-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 { 56, 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 "362.1185909"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H19ClN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "362.8"
      },
      {
        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)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4"
      },
      {
        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)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4"
      },
      {
        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 "362.1185909"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}