PC-Compounds ::= {
  {
    id {
      id cid 589347
    },
    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,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        25,
        26,
        15,
        25,
        6,
        8,
        11,
        13,
        15,
        31,
        12,
        8,
        12,
        10,
        12,
        14,
        16,
        20,
        15,
        28,
        29,
        18,
        19,
        21,
        30,
        24,
        32,
        22,
        23,
        25,
        22,
        33,
        23,
        34,
        35,
        36,
        37,
        24,
        40,
        38,
        39,
        41,
        27,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 63776, 10, -4 },
              { 65468, 10, -4 },
              { 55686, 10, -4 },
              { 80413, 10, -4 },
              { 86291, 10, -4 },
              { 45981, 10, -4 },
              { 70468, 10, -4 },
              { 3732, 10, -3 },
              { 8448, 10, -3 },
              { 45981, 10, -4 },
              { 96236, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 82224, 10, -4 },
              { 94426, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 100303, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 80836, 10, -4 },
              { 31951, 10, -4 },
              { 9988, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 87888, 10, -4 },
              { 79702, 10, -4 },
              { 7656, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 96947, 10, -4 },
              { 106469, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { -34772, 10, -4 },
              { 10228, 10, -4 },
              { -34772, 10, -4 },
              { 30228, 10, -4 },
              { 10228, 10, -4 },
              { 2616, 10, -3 },
              { 42252, 10, -4 },
              { 40173, 10, -4 },
              { 32547, 10, -4 },
              { 40637, 10, -4 },
              { 25228, 10, -4 },
              { 33592, 10, -4 },
              { 228, 10, -4 },
              { 23411, 10, -4 },
              { 15228, 10, -4 },
              { 39592, 10, -4 },
              { -19772, 10, -4 },
              { -4772, 10, -4 },
              { -4772, 10, -4 },
              { 49772, 10, -4 },
              { 22366, 10, -4 },
              { -14772, 10, -4 },
              { -14772, 10, -4 },
              { 30456, 10, -4 },
              { -29772, 10, -4 },
              { -44772, 10, -4 },
              { -49772, 10, -4 },
              { 31054, 10, -4 },
              { 24151, 10, -4 },
              { 18395, 10, -4 },
              { 13328, 10, -4 },
              { 44607, 10, -4 },
              { -1672, 10, -4 },
              { -1672, 10, -4 },
              { 52294, 10, -4 },
              { 55436, 10, -4 },
              { 4725, 10, -3 },
              { -17872, 10, -4 },
              { -17872, 10, -4 },
              { 16702, 10, -4 },
              { 29808, 10, -4 },
              { -50598, 10, -4 },
              { -43696, 10, -4 },
              { -44403, 10, -4 },
              { -52872, 10, -4 },
              { -55142, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                7,
                7,
                9,
                9,
                10,
                13,
                13,
                14,
                16,
                17,
                17,
                18,
                19,
                21
              },
              aid2 {
                6,
                8,
                12,
                8,
                12,
                10,
                14,
                16,
                18,
                19,
                21,
                24,
                22,
                23,
                22,
                23,
                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 { 51, 10, 1 }
      },
      {
        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
001C8821A06CD80866B2C0B59996310864DC01C8E98798D9A39E88000000001000001000000000
200000000000000000'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-(o-tolyl)tetrazol-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-[[2-[5-(2-methylphenyl)-2-tetrazolyl]-1-oxoethyl]amino]b
enzoic 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-(2-methylphenyl)tetrazol-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-(2-methylphenyl)tetrazol-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-(2-methylphenyl)-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-(o-tolyl)tetrazol-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/C19H19N5O3/c1-3-27-19(26)14-8-10-15(11-9-14)20-17
(25)12-24-22-18(21-23-24)16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,20,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KIQUVMAZPLWNDI-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 { 34, 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 "365.14878949"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H19N5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "365.4"
      },
      {
        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=C3C"
      },
      {
        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=C3C"
      },
      {
        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 "365.14878949"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}