PC-Compounds ::= {
  {
    id {
      id cid 24793989
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24
      },
      aid2 {
        6,
        10,
        13,
        22,
        14,
        23,
        24,
        41,
        9,
        19,
        7,
        8,
        11,
        12,
        9,
        18,
        10,
        15,
        14,
        25,
        13,
        26,
        16,
        16,
        17,
        27,
        28,
        19,
        29,
        21,
        30,
        21,
        24,
        31,
        32,
        35,
        36,
        37,
        38,
        39,
        40,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 52531, 10, -4 },
              { 2866, 10, -3 },
              { 52619, 10, -4 },
              { 62619, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 2866, 10, -3 },
              { 82619, 10, -4 },
              { 2, 10, 0 },
              { 49889, 10, -4 },
              { 2, 10, 0 },
              { 56103, 10, -4 },
              { 52996, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 49424, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 2866, 10, -3 },
              { 88819, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 61572, 10, -4 },
              { 59928, 10, -4 },
              { 43955, 10, -4 },
              { 45599, 10, -4 },
              { 92619, 10, -4 },
              { 98819, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 98819, 10, -4 },
              { 92619, 10, -4 },
              { 4839, 10, -3 }
            },
            y {
              { -2845, 10, -3 },
              { -37723, 10, -4 },
              { -3082, 10, -4 },
              { 33108, 10, -4 },
              { -10403, 10, -4 },
              { -20403, 10, -4 },
              { -20403, 10, -4 },
              { -12355, 10, -4 },
              { -15403, 10, -4 },
              { -25403, 10, -4 },
              { -11742, 10, -4 },
              { -29063, 10, -4 },
              { -29063, 10, -4 },
              { -11742, 10, -4 },
              { -30403, 10, -4 },
              { -20403, 10, -4 },
              { -25403, 10, -4 },
              { -285, 10, -3 },
              { -15403, 10, -4 },
              { 1616, 10, -3 },
              { 6655, 10, -4 },
              { -37723, 10, -4 },
              { -3082, 10, -4 },
              { 23603, 10, -4 },
              { -6373, 10, -4 },
              { -34432, 10, -4 },
              { -36603, 10, -4 },
              { -20403, 10, -4 },
              { -28503, 10, -4 },
              { -12303, 10, -4 },
              { 1324, 10, -3 },
              { 21039, 10, -4 },
              { 26524, 10, -4 },
              { 18724, 10, -4 },
              { -43923, 10, -4 },
              { -37723, 10, -4 },
              { -31523, 10, -4 },
              { -9282, 10, -4 },
              { -3082, 10, -4 },
              { 3118, 10, -4 },
              { 37723, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                17
              },
              aid2 {
                6,
                10,
                9,
                19,
                8,
                11,
                12,
                9,
                10,
                15,
                14,
                13,
                16,
                16,
                17,
                19
              }
            }
          }
        }
      }
    },
    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 { 459, 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 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 5
      },
      {
        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 '00000371E07A38000000000000000000000000000001200000003C40
0000000000005801FC00001E00000800000C0CE19E063EC6B2081640E813B477440C8288203762
2008D821BF6CD80E37FAC4B5BB8779A8E7C01DD8E9C7FEE8FC8E00000108000000000000021000
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-[2-(3,5-dimethoxyphenyl)furo[3,2-b]pyridin-3-yl]but-3-yn
-1-ol"
      },
      {
        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-(3,5-dimethoxyphenyl)-3-furo[3,2-b]pyridinyl]-3-butyn
-1-ol"
      },
      {
        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-[2-(3,5-dimethoxyphenyl)furo[3,2-b]pyridin-3-yl]but-3-yn
-1-ol"
      },
      {
        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-[2-(3,5-dimethoxyphenyl)furo[3,2-b]pyridin-3-yl]but-3-yn
-1-ol"
      },
      {
        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-[2-(3,5-dimethoxyphenyl)furo[3,2-b]pyridin-3-yl]but-3-yn
-1-ol"
      },
      {
        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-(3,5-dimethoxyphenyl)furo[3,2-b]pyridin-3-yl]but-3-yn
-1-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H17NO4/c1-22-14-10-13(11-15(12-14)23-2)19-16(6
-3-4-9-21)18-17(24-19)7-5-8-20-18/h5,7-8,10-12,21H,4,9H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IKTWYYWUUAXFJF-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 { 29, 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 "323.11575802"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H17NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC(=CC(=C1)C2=C(C3=C(O2)C=CC=N3)C#CCCO)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC(=CC(=C1)C2=C(C3=C(O2)C=CC=N3)C#CCCO)OC"
      },
      {
        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 { 647, 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 "323.11575802"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}