PC-Compounds ::= {
  {
    id {
      id cid 70735705
    },
    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,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        19,
        13,
        17,
        8,
        9,
        13,
        7,
        12,
        14,
        15,
        17,
        18,
        13,
        16,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        11,
        29,
        30,
        31,
        32,
        15,
        33,
        34,
        17,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        19,
        20,
        21,
        22,
        42,
        23,
        43,
        23,
        44,
        45
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 13,
        bottom 16,
        below 24,
        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 {
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54071, 10, -4 },
              { 37891, 10, -4 },
              { 50981, 10, -4 },
              { 40981, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 31951, 10, -4 },
              { 57171, 10, -4 },
              { 59735, 10, -4 },
              { 32227, 10, -4 },
              { 34791, 10, -4 },
              { 57045, 10, -4 },
              { 50333, 10, -4 },
              { 41629, 10, -4 },
              { 34916, 10, -4 },
              { 52087, 10, -4 },
              { 48101, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 3176, 10, -3 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 }
            },
            y {
              { -25194, 10, -4 },
              { 14806, 10, -4 },
              { -15194, 10, -4 },
              { 29806, 10, -4 },
              { 4806, 10, -4 },
              { -15194, 10, -4 },
              { 14806, 10, -4 },
              { 35684, 10, -4 },
              { 35684, 10, -4 },
              { 45194, 10, -4 },
              { 45194, 10, -4 },
              { -194, 10, -4 },
              { 19806, 10, -4 },
              { -194, 10, -4 },
              { -10194, 10, -4 },
              { 19806, 10, -4 },
              { -10194, 10, -4 },
              { -25194, 10, -4 },
              { -30194, 10, -4 },
              { -30194, 10, -4 },
              { -40194, 10, -4 },
              { -40194, 10, -4 },
              { -45194, 10, -4 },
              { 11706, 10, -4 },
              { 30314, 10, -4 },
              { 38205, 10, -4 },
              { 38205, 10, -4 },
              { 30314, 10, -4 },
              { 46483, 10, -4 },
              { 5136, 10, -3 },
              { 5136, 10, -3 },
              { 46483, 10, -4 },
              { -1271, 10, -4 },
              { 5632, 10, -4 },
              { 5632, 10, -4 },
              { -1271, 10, -4 },
              { -1602, 10, -3 },
              { -9118, 10, -4 },
              { 25175, 10, -4 },
              { 22906, 10, -4 },
              { 14436, 10, -4 },
              { -27094, 10, -4 },
              { -43294, 10, -4 },
              { -43294, 10, -4 },
              { -51394, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                16,
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 453, 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 3
      },
      {
        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 '00000371E07B30000400000000000000000000000001600000003C40
00000000000000010000001E0200000000082AC1902432C0830000008800255250008200002107
00088801886688086022C193B1D42008608600C8C8071000000000000000000000100000000000
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 "1-(2-chlorophenyl)-4-(1-methyl-2-oxo-2-pyrrolidin-1-yl-eth
yl)piperazin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(2-chlorophenyl)-4-[1-oxo-1-(1-pyrrolidinyl)propan-2-yl]
-2-piperazinone"
      },
      {
        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 "1-(2-chlorophenyl)-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)p
iperazin-2-one"
      },
      {
        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 "1-(2-chlorophenyl)-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)p
iperazin-2-one"
      },
      {
        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 "1-(2-chlorophenyl)-4-(1-oxidanylidene-1-pyrrolidin-1-yl-pr
opan-2-yl)piperazin-2-one"
      },
      {
        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-chlorophenyl)-4-(2-keto-1-methyl-2-pyrrolidino-ethyl)
piperazin-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H22ClN3O2/c1-13(17(23)19-8-4-5-9-19)20-10-11-2
1(16(22)12-20)15-7-3-2-6-14(15)18/h2-3,6-7,13H,4-5,8-12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GJLFWPAJKQWCHH-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 { 22, 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 "335.1400546"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H22ClN3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "335.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C(=O)N1CCCC1)N2CCN(C(=O)C2)C3=CC=CC=C3Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C(=O)N1CCCC1)N2CCN(C(=O)C2)C3=CC=CC=C3Cl"
      },
      {
        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 { 439, 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 "335.1400546"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}