PC-Compounds ::= {
  {
    id {
      id cid 5307346
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        22,
        25,
        23,
        26,
        21,
        41,
        21,
        7,
        9,
        11,
        11,
        12,
        13,
        9,
        10,
        12,
        16,
        15,
        27,
        28,
        14,
        18,
        14,
        17,
        29,
        21,
        30,
        31,
        32,
        33,
        34,
        19,
        20,
        35,
        36,
        37,
        23,
        38,
        22,
        39,
        24,
        24,
        40,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          47
        },
        conformers {
          {
            x {
              { 122629, 10, -4 },
              { 122629, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 86793, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 92629, 10, -4 },
              { 86793, 10, -4 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 102629, 10, -4 },
              { 5135, 10, -3 },
              { 107629, 10, -4 },
              { 107629, 10, -4 },
              { 3403, 10, -3 },
              { 117629, 10, -4 },
              { 117629, 10, -4 },
              { 122629, 10, -4 },
              { 132629, 10, -4 },
              { 132629, 10, -4 },
              { 47365, 10, -4 },
              { 55335, 10, -4 },
              { 88719, 10, -4 },
              { 46675, 10, -4 },
              { 38705, 10, -4 },
              { 62471, 10, -4 },
              { 68671, 10, -4 },
              { 74871, 10, -4 },
              { 5445, 10, -3 },
              { 45981, 10, -4 },
              { 4825, 10, -3 },
              { 104529, 10, -4 },
              { 104529, 10, -4 },
              { 128829, 10, -4 },
              { 2, 10, 0 },
              { 132629, 10, -4 },
              { 138829, 10, -4 },
              { 132629, 10, -4 },
              { 132629, 10, -4 },
              { 138829, 10, -4 },
              { 132629, 10, -4 }
            },
            y {
              { 1866, 10, -3 },
              { -15981, 10, -4 },
              { -366, 10, -3 },
              { -1866, 10, -3 },
              { -366, 10, -3 },
              { 1134, 10, -3 },
              { -6708, 10, -4 },
              { -366, 10, -3 },
              { -866, 10, -3 },
              { -866, 10, -3 },
              { 634, 10, -3 },
              { 634, 10, -3 },
              { 134, 10, -3 },
              { 9387, 10, -4 },
              { -366, 10, -3 },
              { -1866, 10, -3 },
              { 134, 10, -3 },
              { 1134, 10, -3 },
              { -7321, 10, -4 },
              { 1, 10, 0 },
              { -866, 10, -3 },
              { 1, 10, 0 },
              { -7321, 10, -4 },
              { 134, 10, -3 },
              { 1866, 10, -3 },
              { -15981, 10, -4 },
              { -1341, 10, -3 },
              { -1341, 10, -3 },
              { 1528, 10, -3 },
              { 1089, 10, -4 },
              { 1089, 10, -4 },
              { -1866, 10, -3 },
              { -2486, 10, -3 },
              { -1866, 10, -3 },
              { 16709, 10, -4 },
              { 1444, 10, -3 },
              { 597, 10, -3 },
              { -1269, 10, -3 },
              { 15369, 10, -4 },
              { 134, 10, -3 },
              { -676, 10, -3 },
              { 1246, 10, -3 },
              { 1866, 10, -3 },
              { 2486, 10, -3 },
              { -22181, 10, -4 },
              { -15981, 10, -4 },
              { -9781, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                5,
                6,
                6,
                7,
                8,
                8,
                11,
                13,
                17,
                17,
                19,
                20,
                22,
                23
              },
              aid2 {
                7,
                9,
                11,
                11,
                12,
                13,
                9,
                12,
                14,
                14,
                19,
                20,
                23,
                22,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 479, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 6
      },
      {
        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 '00000371E07B38000000000000000000000000000001600000003C40
0000000000005801F000001E00080800000C0C819F0233BE9E081600AA0326F26C00928C2B2122
A0159821366C988C2FF2C4F9DB84F4286DC817C8E827B8F9BF1E00000108000000000000021000
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 "3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyr
imidin-6-yl]propanoic acid"
      },
      {
        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 "3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-6-pyrazolo[1,5-a]p
yrimidinyl]propanoic acid"
      },
      {
        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 "3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyri
midin-6-yl]propanoic acid"
      },
      {
        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 "3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyri
midin-6-yl]propanoic acid"
      },
      {
        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 "3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyr
imidin-6-yl]propanoic acid"
      },
      {
        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 "3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyr
imidin-6-yl]propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H21N3O4/c1-11-16(5-6-19(23)24)12(2)22-18(20-11
)10-17(21-22)13-7-14(25-3)9-15(8-13)26-4/h7-10H,5-6H2,1-4H3,(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KGISTBTWGCVWQU-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 { 25, 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 "355.15320616"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H21N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "355.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=NC2=CC(=NN12)C3=CC(=CC(=C3)OC)OC)C)CCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=NC2=CC(=NN12)C3=CC(=CC(=C3)OC)OC)C)CCC(=O)O"
      },
      {
        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 { 86, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "355.15320616"
      }
    },
    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
    }
  }
}