PC-Compounds ::= {
  {
    id {
      id cid 53364507
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        14,
        22,
        14,
        7,
        8,
        11,
        9,
        10,
        14,
        15,
        16,
        22,
        26,
        9,
        33,
        34,
        10,
        35,
        36,
        37,
        38,
        39,
        40,
        12,
        13,
        15,
        17,
        16,
        41,
        18,
        20,
        19,
        42,
        21,
        43,
        21,
        44,
        45,
        46,
        47,
        48,
        23,
        25,
        49,
        25,
        26,
        27,
        50,
        51,
        28,
        29,
        30,
        52,
        31,
        53,
        32,
        54,
        32,
        55,
        56
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 31894, 10, -4 },
              { 3588, 10, -3 },
              { 57441, 10, -4 },
              { 61426, 10, -4 },
              { 3588, 10, -3 },
              { 31894, 10, -4 },
              { 61426, 10, -4 },
              { 57441, 10, -4 },
              { 6069, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 60881, 10, -4 },
              { 6935, 10, -3 },
              { 67081, 10, -4 },
              { 14643, 10, -4 },
              { 6935, 10, -3 },
              { 6935, 10, -3 },
              { 41291, 10, -4 },
              { 41291, 10, -4 },
              { 6935, 10, -3 },
              { 41291, 10, -4 },
              { 6935, 10, -3 },
              { 55321, 10, -4 }
            },
            y {
              { 2673, 10, -4 },
              { 2673, 10, -4 },
              { -32327, 10, -4 },
              { -12327, 10, -4 },
              { -62327, 10, -4 },
              { 17673, 10, -4 },
              { -27327, 10, -4 },
              { -27327, 10, -4 },
              { -17327, 10, -4 },
              { -17327, 10, -4 },
              { -42327, 10, -4 },
              { -47327, 10, -4 },
              { -47327, 10, -4 },
              { -2327, 10, -4 },
              { -57327, 10, -4 },
              { -57327, 10, -4 },
              { -4198, 10, -3 },
              { -62673, 10, -4 },
              { -47118, 10, -4 },
              { -62327, 10, -4 },
              { -57535, 10, -4 },
              { 12673, 10, -4 },
              { 17673, 10, -4 },
              { 32673, 10, -4 },
              { 27673, 10, -4 },
              { 27673, 10, -4 },
              { 42673, 10, -4 },
              { 47673, 10, -4 },
              { 47673, 10, -4 },
              { 57673, 10, -4 },
              { 57673, 10, -4 },
              { 62673, 10, -4 },
              { -2625, 10, -3 },
              { -33153, 10, -4 },
              { -33153, 10, -4 },
              { -2625, 10, -3 },
              { -11501, 10, -4 },
              { -18403, 10, -4 },
              { -18403, 10, -4 },
              { -11501, 10, -4 },
              { -44227, 10, -4 },
              { -3578, 10, -3 },
              { -68873, 10, -4 },
              { -43998, 10, -4 },
              { -67696, 10, -4 },
              { -65427, 10, -4 },
              { -56957, 10, -4 },
              { -60656, 10, -4 },
              { 14573, 10, -4 },
              { 30773, 10, -4 },
              { 30773, 10, -4 },
              { 44573, 10, -4 },
              { 44573, 10, -4 },
              { 60773, 10, -4 },
              { 60773, 10, -4 },
              { 68873, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                11,
                11,
                12,
                12,
                13,
                15,
                17,
                18,
                19,
                22,
                23,
                24,
                24,
                27,
                27,
                28,
                29,
                30,
                31
              },
              aid2 {
                15,
                16,
                22,
                26,
                12,
                13,
                15,
                17,
                16,
                18,
                19,
                21,
                21,
                23,
                25,
                25,
                26,
                28,
                29,
                30,
                31,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 617, 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 5
      },
      {
        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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07BB0000000000000000000000000000000000000003C78
B1020000000000B1FC00001E00000000000C08C19E043ECCF3081400A80334675C008288203122
2008D8203E6C980C66E2C4F1DB9C362864C611C8E80790D0F00E80000000000200000000000000
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 "(5-phenyl-2-pyridyl)
 4-(2-methyl-4-quinolyl)piperazine-1-carboxylate"
      },
      {
        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 "4-(2-methyl-4-quinolinyl)-1-piperazinecarboxylic acid
 (5-phenyl-2-pyridinyl) ester"
      },
      {
        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 "(5-phenylpyridin-2-yl)
 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate"
      },
      {
        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 "(5-phenylpyridin-2-yl)
 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate"
      },
      {
        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 "(5-phenylpyridin-2-yl)
 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate"
      },
      {
        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 "4-(2-methyl-4-quinolyl)piperazine-1-carboxylic acid
 (5-phenyl-2-pyridyl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C26H24N4O2/c1-19-17-24(22-9-5-6-10-23(22)28-19)29
-13-15-30(16-14-29)26(31)32-25-12-11-21(18-27-25)20-7-3-2-4-8-20/h2-12,17-18H,
13-16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UJAPZGDOBGLQJC-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 48, 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 "424.18992602"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H24N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "424.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=NC=C(C=C4)C5=CC=C
C=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=NC=C(C=C4)C5=CC=C
C=C5"
      },
      {
        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 { 586, 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 "424.18992602"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}