PC-Compounds ::= {
  {
    id {
      id cid 675434
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        22,
        10,
        5,
        6,
        9,
        12,
        13,
        15,
        7,
        23,
        24,
        8,
        25,
        26,
        8,
        27,
        28,
        29,
        30,
        10,
        31,
        32,
        11,
        12,
        14,
        16,
        14,
        17,
        33,
        18,
        19,
        34,
        35,
        36,
        37,
        38,
        39,
        20,
        40,
        21,
        41,
        22,
        42,
        22,
        43
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 45778, 10, -4 },
              { 24955, 10, -4 },
              { 3309, 10, -3 },
              { 45778, 10, -4 },
              { 2309, 10, -3 },
              { 3618, 10, -3 },
              { 2, 10, 0 },
              { 2809, 10, -3 },
              { 38968, 10, -4 },
              { 34901, 10, -4 },
              { 40778, 10, -4 },
              { 37688, 10, -4 },
              { 53869, 10, -4 },
              { 50778, 10, -4 },
              { 45778, 10, -4 },
              { 28178, 10, -4 },
              { 63379, 10, -4 },
              { 37118, 10, -4 },
              { 54439, 10, -4 },
              { 37118, 10, -4 },
              { 54439, 10, -4 },
              { 45778, 10, -4 },
              { 17026, 10, -4 },
              { 23738, 10, -4 },
              { 41844, 10, -4 },
              { 3928, 10, -3 },
              { 169, 10, -2 },
              { 14336, 10, -4 },
              { 32239, 10, -4 },
              { 23942, 10, -4 },
              { 44108, 10, -4 },
              { 43275, 10, -4 },
              { 54423, 10, -4 },
              { 26262, 10, -4 },
              { 22281, 10, -4 },
              { 30094, 10, -4 },
              { 61463, 10, -4 },
              { 69276, 10, -4 },
              { 65295, 10, -4 },
              { 31749, 10, -4 },
              { 59808, 10, -4 },
              { 31749, 10, -4 },
              { 59808, 10, -4 }
            },
            y {
              { -48046, 10, -4 },
              { 14387, 10, -4 },
              { 32658, 10, -4 },
              { -8046, 10, -4 },
              { 32658, 10, -4 },
              { 42168, 10, -4 },
              { 42168, 10, -4 },
              { 48046, 10, -4 },
              { 24568, 10, -4 },
              { 15432, 10, -4 },
              { 7342, 10, -4 },
              { -2168, 10, -4 },
              { -2168, 10, -4 },
              { 7342, 10, -4 },
              { -18046, 10, -4 },
              { -5259, 10, -4 },
              { -5259, 10, -4 },
              { -23046, 10, -4 },
              { -23046, 10, -4 },
              { -33046, 10, -4 },
              { -33046, 10, -4 },
              { -38046, 10, -4 },
              { 31369, 10, -4 },
              { 26492, 10, -4 },
              { 39647, 10, -4 },
              { 47538, 10, -4 },
              { 47538, 10, -4 },
              { 39647, 10, -4 },
              { 52654, 10, -4 },
              { 52654, 10, -4 },
              { 21101, 10, -4 },
              { 29028, 10, -4 },
              { 12358, 10, -4 },
              { 638, 10, -4 },
              { -7175, 10, -4 },
              { -11155, 10, -4 },
              { -11155, 10, -4 },
              { -7175, 10, -4 },
              { 638, 10, -4 },
              { -19946, 10, -4 },
              { -19946, 10, -4 },
              { -36146, 10, -4 },
              { -36146, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                11,
                11,
                13,
                15,
                15,
                18,
                19,
                20,
                21
              },
              aid2 {
                12,
                13,
                12,
                14,
                14,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 389, 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 3
      },
      {
        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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07B2100000000000000000000000000000162C000003000
0000000000000001C000001F00000000000C0CC19E0C32C0930C1000A803A47244008280202502
20089821B864D80820FAC095B1842188608000C8C9C71C00000E00000000000000000000000000
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 "1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolid
in-1-yl-ethanone"
      },
      {
        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 "1-[1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(1-pyrrol
idinyl)ethanone"
      },
      {
        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 "1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidi
n-1-ylethanone"
      },
      {
        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 "1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidi
n-1-ylethanone"
      },
      {
        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 "1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolid
in-1-yl-ethanone"
      },
      {
        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 "1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolid
ino-ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14
(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JUWDSDKJBMFLHE-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 { 35, 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 "300.16379146"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H21FN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "300.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CN3CCCC3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CN3CCCC3"
      },
      {
        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 { 252, 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 "300.16379146"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}