PC-Compounds ::= {
  {
    id {
      id cid 55374241
    },
    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 {
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        26,
        14,
        18,
        20,
        21,
        14,
        7,
        8,
        9,
        8,
        10,
        10,
        12,
        11,
        14,
        27,
        28,
        13,
        15,
        29,
        30,
        16,
        31,
        19,
        32,
        33,
        34,
        35,
        19,
        38,
        18,
        20,
        36,
        37,
        39,
        40,
        41,
        42,
        43,
        22,
        23,
        24,
        44,
        25,
        45,
        26,
        46,
        26,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 127705, 10, -4 },
              { 62781, 10, -4 },
              { 88564, 10, -4 },
              { 66353, 10, -4 },
              { 46783, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 59674, 10, -4 },
              { 67619, 10, -4 },
              { 2, 10, 0 },
              { 75673, 10, -4 },
              { 72566, 10, -4 },
              { 2, 10, 0 },
              { 85458, 10, -4 },
              { 98349, 10, -4 },
              { 105028, 10, -4 },
              { 101456, 10, -4 },
              { 114813, 10, -4 },
              { 111241, 10, -4 },
              { 11792, 10, -3 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 68445, 10, -4 },
              { 61542, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62249, 10, -4 },
              { 70719, 10, -4 },
              { 72988, 10, -4 },
              { 75467, 10, -4 },
              { 69534, 10, -4 },
              { 14631, 10, -4 },
              { 72772, 10, -4 },
              { 78704, 10, -4 },
              { 14631, 10, -4 },
              { 85663, 10, -4 },
              { 91596, 10, -4 },
              { 103102, 10, -4 },
              { 97315, 10, -4 },
              { 118954, 10, -4 },
              { 113167, 10, -4 }
            },
            y {
              { 32561, 10, -4 },
              { 1178, 10, -4 },
              { 24313, 10, -4 },
              { -1577, 10, -3 },
              { -19895, 10, -4 },
              { -3599, 10, -3 },
              { -22942, 10, -4 },
              { -27942, 10, -4 },
              { -1039, 10, -3 },
              { -32942, 10, -4 },
              { -27942, 10, -4 },
              { -17942, 10, -4 },
              { -37942, 10, -4 },
              { -8327, 10, -4 },
              { -36602, 10, -4 },
              { -22942, 10, -4 },
              { 12745, 10, -4 },
              { 324, 10, -3 },
              { -32942, 10, -4 },
              { 14807, 10, -4 },
              { 26375, 10, -4 },
              { 18932, 10, -4 },
              { 3588, 10, -3 },
              { 20994, 10, -4 },
              { 37942, 10, -4 },
              { 30499, 10, -4 },
              { -4193, 10, -4 },
              { -9516, 10, -4 },
              { -25822, 10, -4 },
              { -21836, 10, -4 },
              { -11742, 10, -4 },
              { -44142, 10, -4 },
              { -39702, 10, -4 },
              { -41972, 10, -4 },
              { -33502, 10, -4 },
              { 18942, 10, -4 },
              { 13619, 10, -4 },
              { -19842, 10, -4 },
              { -2957, 10, -4 },
              { 2366, 10, -4 },
              { -36042, 10, -4 },
              { 8611, 10, -4 },
              { 13934, 10, -4 },
              { 13038, 10, -4 },
              { 40495, 10, -4 },
              { 16379, 10, -4 },
              { 43835, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                10,
                12,
                13,
                16,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                7,
                8,
                8,
                10,
                10,
                12,
                13,
                16,
                19,
                19,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 443, 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 9
      },
      {
        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 '00000371E07B31000000000000000000000000000001600000003060
0000000000005801F400001F0000000000080CE1970E33DEB70C1400A80126F26C0082882D2132
A009D820BE7C988E6EA2C4B9BB973828EDC013D8E8279040000000000000000000200000000000
000040000000000000'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-(4-fluorophenoxy)propyl
 2-(2-ethylbenzimidazol-1-yl)acetate"
      },
      {
        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 "2-(2-ethyl-1-benzimidazolyl)acetic acid
 3-(4-fluorophenoxy)propyl 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 "3-(4-fluorophenoxy)propyl
 2-(2-ethylbenzimidazol-1-yl)acetate"
      },
      {
        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-(4-fluorophenoxy)propyl
 2-(2-ethylbenzimidazol-1-yl)acetate"
      },
      {
        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-(4-fluoranylphenoxy)propyl
 2-(2-ethylbenzimidazol-1-yl)ethanoate"
      },
      {
        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 "2-(2-ethylbenzimidazol-1-yl)acetic acid
 3-(4-fluorophenoxy)propyl 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/C20H21FN2O3/c1-2-19-22-17-6-3-4-7-18(17)23(19)14-
20(24)26-13-5-12-25-16-10-8-15(21)9-11-16/h3-4,6-11H,2,5,12-14H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZDLLZXNUHDHXGS-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 "356.15362070"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H21FN2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "356.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=NC2=CC=CC=C2N1CC(=O)OCCCOC3=CC=C(C=C3)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=NC2=CC=CC=C2N1CC(=O)OCCCOC3=CC=C(C=C3)F"
      },
      {
        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 { 534, 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 "356.15362070"
      }
    },
    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
    }
  }
}