PC-Compounds ::= {
  {
    id {
      id cid 69071897
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        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,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        25,
        14,
        24,
        8,
        10,
        16,
        9,
        11,
        14,
        15,
        24,
        43,
        24,
        26,
        54,
        9,
        12,
        13,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        15,
        17,
        41,
        18,
        19,
        20,
        21,
        42,
        22,
        44,
        23,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        25,
        52,
        25,
        53,
        27,
        28,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 6,
        top 14,
        bottom 17,
        below 41,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 64641, 10, -4 },
              { 3866, 10, -3 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 3, 10, 0 },
              { 64641, 10, -4 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 3, 10, 0 },
              { 55981, 10, -4 },
              { 3866, 10, -3 },
              { 64641, 10, -4 },
              { 64641, 10, -4 },
              { 73301, 10, -4 },
              { 2788, 10, -3 },
              { 23894, 10, -4 },
              { 49441, 10, -4 },
              { 53426, 10, -4 },
              { 53426, 10, -4 },
              { 49441, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 19631, 10, -4 },
              { 219, 10, -2 },
              { 30369, 10, -4 },
              { 41951, 10, -4 },
              { 55981, 10, -4 },
              { 41951, 10, -4 },
              { 5269, 10, -3 },
              { 24631, 10, -4 },
              { 67741, 10, -4 },
              { 7001, 10, -3 },
              { 61541, 10, -4 },
              { 49781, 10, -4 },
              { 55981, 10, -4 },
              { 62181, 10, -4 },
              { 5269, 10, -3 },
              { 24631, 10, -4 },
              { 50611, 10, -4 },
              { 64641, 10, -4 },
              { 70841, 10, -4 },
              { 64641, 10, -4 },
              { 58441, 10, -4 },
              { 70201, 10, -4 },
              { 78671, 10, -4 },
              { 76401, 10, -4 }
            },
            y {
              { -575, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { -175, 10, -2 },
              { 25, 10, -2 },
              { 275, 10, -2 },
              { 425, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { -2116, 10, -3 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { -275, 10, -2 },
              { 125, 10, -2 },
              { -325, 10, -2 },
              { -325, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { -425, 10, -2 },
              { -425, 10, -2 },
              { 325, 10, -2 },
              { -475, 10, -2 },
              { 475, 10, -2 },
              { 575, 10, -2 },
              { 425, 10, -2 },
              { 3326, 10, -4 },
              { -3577, 10, -4 },
              { -18326, 10, -4 },
              { -11423, 10, -4 },
              { -3577, 10, -4 },
              { 3326, 10, -4 },
              { -63, 10, -2 },
              { -125, 10, -2 },
              { -187, 10, -2 },
              { -1806, 10, -3 },
              { -2653, 10, -3 },
              { -2426, 10, -3 },
              { 206, 10, -2 },
              { 187, 10, -2 },
              { 306, 10, -2 },
              { -294, 10, -2 },
              { -294, 10, -2 },
              { 12131, 10, -4 },
              { 206, 10, -2 },
              { 22869, 10, -4 },
              { 25, 10, -2 },
              { -37, 10, -2 },
              { 25, 10, -2 },
              { -456, 10, -2 },
              { -456, 10, -2 },
              { 456, 10, -2 },
              { 413, 10, -2 },
              { 575, 10, -2 },
              { 637, 10, -2 },
              { 575, 10, -2 },
              { 37131, 10, -4 },
              { 394, 10, -2 },
              { 47869, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                16,
                16,
                18,
                19,
                22,
                23
              },
              aid2 {
                17,
                18,
                19,
                22,
                23,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 545, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07BB0000400000000000000000000000000000000003C40
00000000000000010000001E02100000000DAAC1902433C083C000008800255250008200002107
00088881886688886032C193B1942008689602C8C8071000000800004000000000000000800000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazine-1-carbony
l]-2-methyl-propyl]-3-isopropyl-urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[1-[4-(4-chlorophenyl)-3,3-dimethyl-1-piperazinyl]-3-met
hyl-1-oxobutan-2-yl]-3-propan-2-ylurea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-met
hyl-1-oxobutan-2-yl]-3-propan-2-ylurea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-met
hyl-1-oxobutan-2-yl]-3-propan-2-ylurea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl]-3-me
thyl-1-oxidanylidene-butan-2-yl]-3-propan-2-yl-urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazine-1-carbony
l]-2-methyl-propyl]-3-isopropyl-urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H33ClN4O2/c1-14(2)18(24-20(28)23-15(3)4)19(27)
25-11-12-26(21(5,6)13-25)17-9-7-16(22)8-10-17/h7-10,14-15,18H,11-13H2,1-6H3,(H
2,23,24,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MWWBKKJZLYKMTQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 39, 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 "408.2292040"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H33ClN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "409.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)NC(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)NC(=O)NC(C)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 647, 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 "408.2292040"
      }
    },
    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
    }
  }
}