PC-Compounds ::= {
  {
    id {
      id cid 1267856
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        21,
        25,
        11,
        21,
        9,
        11,
        29,
        6,
        7,
        10,
        18,
        8,
        18,
        13,
        14,
        11,
        27,
        28,
        15,
        16,
        21,
        15,
        30,
        16,
        31,
        32,
        33,
        18,
        19,
        20,
        22,
        34,
        23,
        35,
        24,
        36,
        24,
        37,
        38,
        26,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 55686, 10, -4 },
              { 63776, 10, -4 },
              { 70468, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 69535, 10, -4 },
              { 65468, 10, -4 },
              { 63657, 10, -4 },
              { 7948, 10, -3 },
              { 3732, 10, -3 },
              { 67725, 10, -4 },
              { 83548, 10, -4 },
              { 7767, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 31951, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 57491, 10, -4 },
              { 83125, 10, -4 },
              { 6408, 10, -3 },
              { 89714, 10, -4 },
              { 80192, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { -44715, 10, -4 },
              { 285, 10, -4 },
              { -44715, 10, -4 },
              { 285, 10, -4 },
              { 20285, 10, -4 },
              { 3023, 10, -3 },
              { 16217, 10, -4 },
              { 23649, 10, -4 },
              { -9715, 10, -4 },
              { 15285, 10, -4 },
              { 5285, 10, -4 },
              { -29715, 10, -4 },
              { -14715, 10, -4 },
              { -14715, 10, -4 },
              { -24715, 10, -4 },
              { -24715, 10, -4 },
              { 41444, 10, -4 },
              { 32309, 10, -4 },
              { 49535, 10, -4 },
              { 4249, 10, -3 },
              { -39715, 10, -4 },
              { 5867, 10, -3 },
              { 51625, 10, -4 },
              { 59715, 10, -4 },
              { -54715, 10, -4 },
              { -59715, 10, -4 },
              { 21111, 10, -4 },
              { 14208, 10, -4 },
              { 3385, 10, -4 },
              { -11615, 10, -4 },
              { -11615, 10, -4 },
              { -27815, 10, -4 },
              { -27815, 10, -4 },
              { 48886, 10, -4 },
              { 37474, 10, -4 },
              { 63686, 10, -4 },
              { 52273, 10, -4 },
              { 65379, 10, -4 },
              { -60541, 10, -4 },
              { -53639, 10, -4 },
              { -54346, 10, -4 },
              { -62815, 10, -4 },
              { -65085, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                8,
                9,
                9,
                12,
                12,
                13,
                14,
                17,
                17,
                19,
                20,
                22,
                23
              },
              aid2 {
                6,
                7,
                18,
                8,
                18,
                13,
                14,
                15,
                16,
                15,
                16,
                19,
                20,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 475, 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 6
      },
      {
        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 1
      },
      {
        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 7
      },
      {
        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 '00000371E07BB0000000000000000000000000000001600000003060
0000000000000001D000001E00180000000C08E19B0633D886C00400AA0227F278009200022582
001C8821A06CD80866B2C0B59996310864DC01C8E98798D9239E08000000000000001000000000
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 "ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate"
      },
      {
        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-[[1-oxo-2-(5-phenyl-2-tetrazolyl)ethyl]amino]benzoic
 acid ethyl 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 "ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate"
      },
      {
        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 "ethyl 4-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]benzoate"
      },
      {
        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 "ethyl
 4-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanoylamino]benzoate"
      },
      {
        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-(5-phenyltetrazol-2-yl)acetyl]amino]benzoic acid
 ethyl 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/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16
(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VWNALFAWLZSMNH-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 { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "351.13313942"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H17N5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "351.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3"
      },
      {
        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 { 99, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "351.13313942"
      }
    },
    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
    }
  }
}