PC-Compounds ::= {
  {
    id {
      id cid 44142081
    },
    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
      },
      element {
        f,
        f,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26
      },
      aid2 {
        27,
        27,
        27,
        10,
        15,
        8,
        38,
        13,
        9,
        11,
        29,
        9,
        13,
        10,
        28,
        14,
        12,
        17,
        13,
        19,
        16,
        30,
        16,
        18,
        31,
        20,
        32,
        22,
        23,
        21,
        33,
        21,
        34,
        35,
        25,
        36,
        26,
        37,
        25,
        26,
        27,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 8,
        bottom 10,
        below 28,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 120634, 10, -4 },
              { 129534, 10, -4 },
              { 118543, 10, -4 },
              { 73116, 10, -4 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 65026, 10, -4 },
              { 79808, 10, -4 },
              { 74808, 10, -4 },
              { 29061, 10, -4 },
              { 89753, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 9382, 10, -3 },
              { 95631, 10, -4 },
              { 109643, 10, -4 },
              { 103765, 10, -4 },
              { 105576, 10, -4 },
              { 119588, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 60419, 10, -4 },
              { 77329, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 90176, 10, -4 },
              { 93109, 10, -4 },
              { 63981, 10, -4 },
              { 106287, 10, -4 },
              { 10922, 10, -3 }
            },
            y {
              { -18116, 10, -4 },
              { -7125, 10, -4 },
              { 1774, 10, -4 },
              { -492, 10, -3 },
              { 11012, 10, -4 },
              { 21012, 10, -4 },
              { -8988, 10, -4 },
              { 6012, 10, -4 },
              { -3988, 10, -4 },
              { -8988, 10, -4 },
              { -3988, 10, -4 },
              { 6012, 10, -4 },
              { 11012, 10, -4 },
              { -18933, 10, -4 },
              { -12352, 10, -4 },
              { -21012, 10, -4 },
              { -9334, 10, -4 },
              { -11307, 10, -4 },
              { 11359, 10, -4 },
              { -4196, 10, -4 },
              { 622, 10, -3 },
              { -2171, 10, -4 },
              { -19397, 10, -4 },
              { -9216, 10, -4 },
              { -1126, 10, -4 },
              { -18352, 10, -4 },
              { -8171, 10, -4 },
              { -10188, 10, -4 },
              { -15188, 10, -4 },
              { -23082, 10, -4 },
              { -26676, 10, -4 },
              { -15534, 10, -4 },
              { 17558, 10, -4 },
              { -7317, 10, -4 },
              { 9341, 10, -4 },
              { 2845, 10, -4 },
              { -25061, 10, -4 },
              { 17212, 10, -4 },
              { 4538, 10, -4 },
              { -23367, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                9,
                10,
                11,
                11,
                12,
                14,
                15,
                17,
                18,
                18,
                19,
                20,
                22,
                23,
                24,
                24
              },
              aid2 {
                10,
                15,
                10,
                14,
                12,
                17,
                19,
                16,
                16,
                20,
                22,
                23,
                21,
                21,
                25,
                26,
                25,
                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 { 551, 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 7
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371C07B31800000000000000000000000000001200000003C60
80000000000000B1D000001F00140800000C0CC1981431C482D004408802A55250008208002522
002888818E6CC88E263AC4F5BB8739A8ECD713D8E9E798D9F28E40000000000200008000000000
040000000000000000'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-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furyl]-1,2-di
hydroquinazolin-4-one"
      },
      {
        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-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furanyl]-1,2-
dihydroquinazolin-4-one"
      },
      {
        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-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-1,2-
dihydroquinazolin-4-one"
      },
      {
        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-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-1,2-
dihydroquinazolin-4-one"
      },
      {
        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-oxidanyl-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-1,2
-dihydroquinazolin-4-one"
      },
      {
        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-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furyl]-1,2-di
hydroquinazolin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-5-11(6-8-12)15-9-1
0-16(27-15)17-23-14-4-2-1-3-13(14)18(25)24(17)26/h1-10,17,23,26H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RPXPIKPBDXXDBD-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 { 39, 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 "374.08782677"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H13F3N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F
)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F
)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 { 657, 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 "374.08782677"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}