PC-Compounds ::= {
  {
    id {
      id cid 51359969
    },
    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 {
        f,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        21,
        13,
        25,
        20,
        26,
        20,
        7,
        10,
        11,
        9,
        10,
        8,
        9,
        12,
        27,
        28,
        13,
        14,
        15,
        29,
        17,
        18,
        19,
        16,
        30,
        16,
        20,
        31,
        21,
        32,
        22,
        33,
        23,
        34,
        24,
        24,
        35,
        25,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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 {
              { 68726, 10, -4 },
              { 94477, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 72764, 10, -4 },
              { 72764, 10, -4 },
              { 7587, 10, -3 },
              { 786, 10, -2 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 69192, 10, -4 },
              { 886, 10, -2 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 72298, 10, -4 },
              { 59407, 10, -4 },
              { 94477, 10, -4 },
              { 3732, 10, -3 },
              { 6562, 10, -3 },
              { 52728, 10, -4 },
              { 103988, 10, -4 },
              { 55835, 10, -4 },
              { 103988, 10, -4 },
              { 2, 10, 0 },
              { 81339, 10, -4 },
              { 79696, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 78365, 10, -4 },
              { 5748, 10, -3 },
              { 92562, 10, -4 },
              { 46661, 10, -4 },
              { 109004, 10, -4 },
              { 51694, 10, -4 },
              { 109004, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { 30724, 10, -4 },
              { -12634, 10, -4 },
              { -15724, 10, -4 },
              { -724, 10, -4 },
              { -15724, 10, -4 },
              { -28772, 10, -4 },
              { -12677, 10, -4 },
              { -3172, 10, -4 },
              { -20724, 10, -4 },
              { -25724, 10, -4 },
              { -10724, 10, -4 },
              { 4271, 10, -4 },
              { -20724, 10, -4 },
              { -30724, 10, -4 },
              { -15724, 10, -4 },
              { -25724, 10, -4 },
              { 13776, 10, -4 },
              { 2209, 10, -4 },
              { -28815, 10, -4 },
              { -10724, 10, -4 },
              { 21219, 10, -4 },
              { 9652, 10, -4 },
              { -25724, 10, -4 },
              { 19157, 10, -4 },
              { -15724, 10, -4 },
              { -10724, 10, -4 },
              { -6092, 10, -4 },
              { 1707, 10, -4 },
              { -4524, 10, -4 },
              { -36924, 10, -4 },
              { -28824, 10, -4 },
              { 15055, 10, -4 },
              { -3684, 10, -4 },
              { -34711, 10, -4 },
              { 8373, 10, -4 },
              { -29369, 10, -4 },
              { 23772, 10, -4 },
              { -1208, 10, -3 },
              { -5355, 10, -4 },
              { -7624, 10, -4 },
              { -16094, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                5,
                6,
                6,
                7,
                10,
                11,
                12,
                12,
                13,
                14,
                15,
                17,
                18,
                19,
                21,
                22,
                23
              },
              aid2 {
                13,
                25,
                7,
                10,
                11,
                9,
                10,
                9,
                14,
                15,
                17,
                18,
                19,
                16,
                16,
                21,
                22,
                23,
                24,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 505, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371C07B31000000000000000000000000000001624000003C40
0000000000005801FC00001F00000000000C0CE19F0E3FBC9F0C1C40A803BEF7EC0482882D3732
A009D821BE7CD88E6EFAC4BDBB9739A8EEC013D8E9E798D9F39E00000000000000000000000000
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 "methyl
 3-[(3-fluorophenyl)methyl]-2-(2-furyl)imidazo[1,2-a]pyridine-6-carboxylate"
      },
      {
        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-[(3-fluorophenyl)methyl]-2-(2-furanyl)-6-imidazo[1,2-a]p
yridinecarboxylic acid methyl ester"
      },
      {
        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 "methyl
 3-[(3-fluorophenyl)methyl]-2-(furan-2-yl)imidazo[1,2-a]pyridine-6-carboxylate"
      },
      {
        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 "methyl
 3-[(3-fluorophenyl)methyl]-2-(furan-2-yl)imidazo[1,2-a]pyridine-6-carboxylate"
      },
      {
        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 "methyl
 3-[(3-fluorophenyl)methyl]-2-(furan-2-yl)imidazo[1,2-a]pyridine-6-carboxylate"
      },
      {
        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-(3-fluorobenzyl)-2-(2-furyl)imidazo[1,2-a]pyridine-6-car
boxylic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H15FN2O3/c1-25-20(24)14-7-8-18-22-19(17-6-3-9-
26-17)16(23(18)12-14)11-13-4-2-5-15(21)10-13/h2-10,12H,11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XCXRKNYLLJVANZ-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 { 44, 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 "350.10667051"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H15FN2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "350.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1=CN2C(=NC(=C2CC3=CC(=CC=C3)F)C4=CC=CO4)C=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1=CN2C(=NC(=C2CC3=CC(=CC=C3)F)C4=CC=CO4)C=C1"
      },
      {
        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 { 567, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "350.10667051"
      }
    },
    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
    }
  }
}