PC-Compounds ::= {
  {
    id {
      id cid 166581
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        19
      },
      aid2 {
        18,
        17,
        11,
        14,
        13,
        17,
        32,
        6,
        7,
        20,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        10,
        11,
        10,
        26,
        27,
        28,
        12,
        13,
        15,
        16,
        17,
        29,
        30,
        18,
        31,
        19,
        33,
        19,
        34
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 70444, 10, -4 },
              { 2, 10, 0 },
              { 26235, 10, -4 },
              { 35984, 10, -4 },
              { 4999, 10, -3 },
              { 47765, 10, -4 },
              { 4266, 10, -3 },
              { 38209, 10, -4 },
              { 33104, 10, -4 },
              { 30879, 10, -4 },
              { 35984, 10, -4 },
              { 43802, 10, -4 },
              { 43802, 10, -4 },
              { 21896, 10, -4 },
              { 52742, 10, -4 },
              { 52742, 10, -4 },
              { 26235, 10, -4 },
              { 61803, 10, -4 },
              { 61803, 10, -4 },
              { 55704, 10, -4 },
              { 53354, 10, -4 },
              { 48536, 10, -4 },
              { 53957, 10, -4 },
              { 47602, 10, -4 },
              { 39831, 10, -4 },
              { 32333, 10, -4 },
              { 26912, 10, -4 },
              { 24954, 10, -4 },
              { 17049, 10, -4 },
              { 17049, 10, -4 },
              { 5267, 10, -3 },
              { 37364, 10, -4 },
              { 5267, 10, -3 },
              { 6716, 10, -3 }
            },
            y {
              { -136, 10, -3 },
              { -2843, 10, -3 },
              { -2592, 10, -4 },
              { -22836, 10, -4 },
              { 22079, 10, -4 },
              { 1233, 10, -3 },
              { 28881, 10, -4 },
              { 9383, 10, -4 },
              { 25934, 10, -4 },
              { 16184, 10, -4 },
              { -367, 10, -4 },
              { -6602, 10, -4 },
              { -16602, 10, -4 },
              { -11602, 10, -4 },
              { -1255, 10, -4 },
              { -21948, 10, -4 },
              { -20611, 10, -4 },
              { -6393, 10, -4 },
              { -1681, 10, -3 },
              { 19671, 10, -4 },
              { 27287, 10, -4 },
              { 6178, 10, -4 },
              { 12021, 10, -4 },
              { 32625, 10, -4 },
              { 34398, 10, -4 },
              { 32085, 10, -4 },
              { 26243, 10, -4 },
              { 14357, 10, -4 },
              { -7736, 10, -4 },
              { -15467, 10, -4 },
              { 4945, 10, -4 },
              { -28881, 10, -4 },
              { -28148, 10, -4 },
              { -1993, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                15,
                16,
                18
              },
              aid2 {
                13,
                15,
                16,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 43, 10, 1 }
      },
      {
        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 2
      },
      {
        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 1
      },
      {
        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 '00000371C07320000400000000000000000000000000000000003040
00000400000000010000001E02100000000C0AC1982430C082C00000A803257254008200002107
00088800A066980860A2C19391942008609400C8C8071080C00E00004020000200000000804000
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-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin
-2-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 "7-chloro-5-(1-cyclohexenyl)-1,3-dihydro-1,4-benzodiazepin-
2-one"
      },
      {
        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-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin
-2-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 "7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin
-2-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 "7-chloranyl-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiaze
pin-2-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 "7-chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1,4-benzodiazepin
-2-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/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)1
8-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FDRMSENAXZDFTN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "274.0872908"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H15ClN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "274.74"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCC(=CC1)C2=NCC(=O)NC3=C2C=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCC(=CC1)C2=NCC(=O)NC3=C2C=C(C=C3)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 { 415, 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 "274.0872908"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}