PC-Compounds ::= {
  {
    id {
      id cid 2809
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        15,
        12,
        19,
        33,
        19,
        9,
        12,
        24,
        8,
        10,
        8,
        9,
        13,
        11,
        14,
        12,
        19,
        23,
        17,
        18,
        15,
        25,
        16,
        26,
        16,
        27,
        20,
        28,
        21,
        29,
        22,
        30,
        22,
        31,
        32
      },
      order {
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 6,
        top 12,
        bottom 19,
        below 23,
        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
        },
        conformers {
          {
            x {
              { 89747, 10, -4 },
              { 39304, 10, -4 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 55288, 10, -4 },
              { 45539, 10, -4 },
              { 63106, 10, -4 },
              { 55288, 10, -4 },
              { 63106, 10, -4 },
              { 412, 10, -2 },
              { 57513, 10, -4 },
              { 45539, 10, -4 },
              { 72046, 10, -4 },
              { 72046, 10, -4 },
              { 81106, 10, -4 },
              { 81106, 10, -4 },
              { 50183, 10, -4 },
              { 67069, 10, -4 },
              { 312, 10, -2 },
              { 52408, 10, -4 },
              { 69294, 10, -4 },
              { 61964, 10, -4 },
              { 37901, 10, -4 },
              { 56668, 10, -4 },
              { 71974, 10, -4 },
              { 71974, 10, -4 },
              { 86464, 10, -4 },
              { 44258, 10, -4 },
              { 71614, 10, -4 },
              { 47863, 10, -4 },
              { 75219, 10, -4 },
              { 63343, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -136, 10, -3 },
              { -2843, 10, -3 },
              { -2941, 10, -4 },
              { -20262, 10, -4 },
              { -22836, 10, -4 },
              { -2592, 10, -4 },
              { -6602, 10, -4 },
              { -367, 10, -4 },
              { -16602, 10, -4 },
              { -11602, 10, -4 },
              { 9383, 10, -4 },
              { -20611, 10, -4 },
              { -1255, 10, -4 },
              { -21948, 10, -4 },
              { -6393, 10, -4 },
              { -1681, 10, -3 },
              { 16184, 10, -4 },
              { 1233, 10, -3 },
              { -11602, 10, -4 },
              { 25934, 10, -4 },
              { 22079, 10, -4 },
              { 28881, 10, -4 },
              { -6352, 10, -4 },
              { -28881, 10, -4 },
              { 4945, 10, -4 },
              { -28148, 10, -4 },
              { -1993, 10, -3 },
              { 14357, 10, -4 },
              { 8113, 10, -4 },
              { 30151, 10, -4 },
              { 23907, 10, -4 },
              { 34926, 10, -4 },
              { -2941, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                9,
                10,
                11,
                11,
                13,
                14,
                15,
                17,
                18,
                20,
                21
              },
              aid2 {
                9,
                13,
                14,
                19,
                17,
                18,
                15,
                16,
                16,
                20,
                21,
                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 { 488, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        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 2
      },
      {
        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 '00000371C07B30000400000000000000000000000000000000003060
00000400000000014000001E02100800000C2AC1982430C882C00200A80325F25C008200002107
00088801A066980A60AEC9939194600862B400C8C8071080C00E00004020000200000000804000
040000000000000000'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 "7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-c
arboxylic acid"
      },
      {
        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 "7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-c
arboxylic acid"
      },
      {
        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 "7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-c
arboxylic acid"
      },
      {
        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 "7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-c
arboxylic acid"
      },
      {
        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 "7-chloranyl-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzo
diazepine-3-carboxylic acid"
      },
      {
        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 "7-chloro-2-keto-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-
carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5
-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XDDJGVMJFWAHJX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 33, 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 "314.0458199"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H11ClN2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "314.72"
      },
      {
        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=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O"
      },
      {
        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=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O"
      },
      {
        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 { 788, 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 "314.0458199"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}