PC-Compounds ::= {
  {
    id {
      id cid 56593036
    },
    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
      },
      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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        12,
        18,
        21,
        10,
        11,
        12,
        5,
        6,
        12,
        13,
        14,
        8,
        9,
        27,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        14,
        15,
        37,
        16,
        17,
        19,
        38,
        20,
        39,
        19,
        20,
        40,
        41,
        22,
        23,
        24,
        42,
        25,
        43,
        26,
        44,
        26,
        45,
        46
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 25158, 10, -4 },
              { 45981, 10, -4 },
              { 3917, 10, -3 },
              { 40981, 10, -4 },
              { 37891, 10, -4 },
              { 50981, 10, -4 },
              { 47305, 10, -4 },
              { 53183, 10, -4 },
              { 3736, 10, -3 },
              { 49116, 10, -4 },
              { 33292, 10, -4 },
              { 35103, 10, -4 },
              { 45981, 10, -4 },
              { 54071, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 52878, 10, -4 },
              { 45596, 10, -4 },
              { 58323, 10, -4 },
              { 5749, 10, -3 },
              { 37792, 10, -4 },
              { 31344, 10, -4 },
              { 48683, 10, -4 },
              { 55131, 10, -4 },
              { 28152, 10, -4 },
              { 28986, 10, -4 },
              { 59967, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 }
            },
            y {
              { 26991, 10, -4 },
              { -35442, 10, -4 },
              { 37172, 10, -4 },
              { 19946, 10, -4 },
              { 10435, 10, -4 },
              { 19946, 10, -4 },
              { 55442, 10, -4 },
              { 47352, 10, -4 },
              { 54397, 10, -4 },
              { 38217, 10, -4 },
              { 45262, 10, -4 },
              { 28036, 10, -4 },
              { 4558, 10, -4 },
              { 10435, 10, -4 },
              { -5442, 10, -4 },
              { -10442, 10, -4 },
              { -10442, 10, -4 },
              { -25442, 10, -4 },
              { -20442, 10, -4 },
              { -20442, 10, -4 },
              { -40442, 10, -4 },
              { -35442, 10, -4 },
              { -50442, 10, -4 },
              { -40442, 10, -4 },
              { -55442, 10, -4 },
              { -50442, 10, -4 },
              { 5816, 10, -3 },
              { 61402, 10, -4 },
              { 43885, 10, -4 },
              { 51812, 10, -4 },
              { 60582, 10, -4 },
              { 55897, 10, -4 },
              { 32032, 10, -4 },
              { 36717, 10, -4 },
              { 48729, 10, -4 },
              { 40802, 10, -4 },
              { 8519, 10, -4 },
              { -7342, 10, -4 },
              { -7342, 10, -4 },
              { -23542, 10, -4 },
              { -23542, 10, -4 },
              { -29242, 10, -4 },
              { -53543, 10, -4 },
              { -37342, 10, -4 },
              { -61642, 10, -4 },
              { -53543, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                13,
                15,
                15,
                16,
                17,
                18,
                18,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                5,
                6,
                13,
                14,
                14,
                16,
                17,
                19,
                20,
                19,
                20,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 455, 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 4
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07BB0000000000000000000000000000001600000003C60
8000000000000001D000001E00080000000C0CC19E043D8693000400AA0334675000920C0420B2
001E98203E7C988C66A284B11B863820E4CE1388E80790D0810E20000000000000004000000000
000000000000000000'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 "[4-(4-phenoxyphenyl)triazol-2-yl]-(1-piperidyl)methanone"
      },
      {
        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-(4-phenoxyphenyl)-2-triazolyl]-(1-piperidinyl)methanone"
      },
      {
        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 "[4-(4-phenoxyphenyl)triazol-2-yl]-piperidin-1-ylmethanone"
      },
      {
        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 "[4-(4-phenoxyphenyl)triazol-2-yl]-piperidin-1-ylmethanone"
      },
      {
        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 "[4-(4-phenoxyphenyl)-1,2,3-triazol-2-yl]-piperidin-1-yl-me
thanone"
      },
      {
        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-(4-phenoxyphenyl)triazol-2-yl]-piperidino-methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H20N4O2/c25-20(23-13-5-2-6-14-23)24-21-15-19(2
2-24)16-9-11-18(12-10-16)26-17-7-3-1-4-8-17/h1,3-4,7-12,15H,2,5-6,13-14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SXQKTXMIKJBQRP-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 { 42, 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 "348.15862589"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H20N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(CC1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(CC1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4"
      },
      {
        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 { 602, 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 "348.15862589"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}