PC-Compounds ::= {
  {
    id {
      id cid 70732926
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        9,
        11,
        6,
        8,
        11,
        7,
        9,
        12,
        13,
        20,
        22,
        7,
        10,
        24,
        25,
        26,
        9,
        27,
        28,
        29,
        30,
        31,
        13,
        14,
        15,
        16,
        17,
        32,
        18,
        33,
        21,
        34,
        19,
        35,
        19,
        36,
        23,
        21,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 3,
        top 7,
        bottom 10,
        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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 55116, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 47026, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 61808, 10, -4 },
              { 56808, 10, -4 },
              { 57195, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 42419, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 67974, 10, -4 },
              { 59329, 10, -4 },
              { 6326, 10, -3 },
              { 58484, 10, -4 },
              { 51131, 10, -4 },
              { 4352, 10, -3 },
              { 3732, 10, -3 },
              { 3112, 10, -3 }
            },
            y {
              { 3512, 10, -4 },
              { -31488, 10, -4 },
              { -16488, 10, -4 },
              { 3512, 10, -4 },
              { -2742, 10, -3 },
              { -11488, 10, -4 },
              { -1488, 10, -4 },
              { -11488, 10, -4 },
              { -1488, 10, -4 },
              { -16488, 10, -4 },
              { -26488, 10, -4 },
              { 13512, 10, -4 },
              { -31488, 10, -4 },
              { 18512, 10, -4 },
              { 18512, 10, -4 },
              { -41433, 10, -4 },
              { 28512, 10, -4 },
              { 28512, 10, -4 },
              { 33512, 10, -4 },
              { -34852, 10, -4 },
              { -43512, 10, -4 },
              { -17639, 10, -4 },
              { 43512, 10, -4 },
              { -17688, 10, -4 },
              { 4338, 10, -4 },
              { -2564, 10, -4 },
              { -17314, 10, -4 },
              { -10411, 10, -4 },
              { -11118, 10, -4 },
              { -19588, 10, -4 },
              { -21857, 10, -4 },
              { 15412, 10, -4 },
              { 15412, 10, -4 },
              { -45582, 10, -4 },
              { 31612, 10, -4 },
              { 31612, 10, -4 },
              { -34204, 10, -4 },
              { -49176, 10, -4 },
              { -18928, 10, -4 },
              { -11574, 10, -4 },
              { -1635, 10, -3 },
              { 43512, 10, -4 },
              { 49712, 10, -4 },
              { 43512, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                20
              },
              aid2 {
                13,
                20,
                10,
                14,
                15,
                16,
                17,
                18,
                21,
                19,
                19,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 459, 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 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 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 "2021.05.07"
        },
        value binary '00000371E07B30000000000000000000000000000001600000003C40
0000000000000001C000001E00000000000C28C19E043EC0930C1000A803357754008280203702
2008D821B864D80860F2C095B1942108608600C8C9871881000E08000000000000001000000000
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 "5-methyl-4-(1-methylpyrrole-2-carbonyl)-1-(p-tolyl)piperaz
in-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 "5-methyl-1-(4-methylphenyl)-4-[(1-methyl-2-pyrrolyl)-oxome
thyl]-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 "5-methyl-1-(4-methylphenyl)-4-(1-methylpyrrole-2-carbonyl)
piperazin-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 "5-methyl-1-(4-methylphenyl)-4-(1-methylpyrrole-2-carbonyl)
piperazin-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 "5-methyl-1-(4-methylphenyl)-4-(1-methylpyrrol-2-yl)carbony
l-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 "5-methyl-4-(1-methylpyrrole-2-carbonyl)-1-(p-tolyl)piperaz
in-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/C18H21N3O2/c1-13-6-8-15(9-7-13)21-11-14(2)20(12-1
7(21)22)18(23)16-5-4-10-19(16)3/h4-10,14H,11-12H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JBJCMVXANSAXJI-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 { 21, 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 "311.16337692"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H21N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "311.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CN(C(=O)CN1C(=O)C2=CC=CN2C)C3=CC=C(C=C3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CN(C(=O)CN1C(=O)C2=CC=CN2C)C3=CC=C(C=C3)C"
      },
      {
        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 { 456, 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 "311.16337692"
      }
    },
    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
    }
  }
}