PC-Compounds ::= {
  {
    id {
      id cid 54078878
    },
    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
      },
      element {
        f,
        f,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        14,
        17,
        12,
        7,
        9,
        23,
        8,
        10,
        12,
        30,
        31,
        8,
        12,
        22,
        11,
        10,
        13,
        14,
        15,
        16,
        17,
        24,
        18,
        19,
        25,
        20,
        26,
        18,
        27,
        21,
        28,
        21,
        29,
        32
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 12,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 37817, 10, -4 },
              { 2, 10, 0 },
              { 81282, 10, -4 },
              { 55301, 10, -4 },
              { 55301, 10, -4 },
              { 72622, 10, -4 },
              { 63961, 10, -4 },
              { 63961, 10, -4 },
              { 46641, 10, -4 },
              { 46641, 10, -4 },
              { 72622, 10, -4 },
              { 72622, 10, -4 },
              { 37702, 10, -4 },
              { 37702, 10, -4 },
              { 81282, 10, -4 },
              { 72622, 10, -4 },
              { 28641, 10, -4 },
              { 28641, 10, -4 },
              { 89942, 10, -4 },
              { 81282, 10, -4 },
              { 89942, 10, -4 },
              { 63961, 10, -4 },
              { 55301, 10, -4 },
              { 37773, 10, -4 },
              { 81282, 10, -4 },
              { 67252, 10, -4 },
              { 23284, 10, -4 },
              { 95312, 10, -4 },
              { 81282, 10, -4 },
              { 77991, 10, -4 },
              { 67252, 10, -4 },
              { 95312, 10, -4 }
            },
            y {
              { 19396, 10, -4 },
              { -11192, 10, -4 },
              { -595, 10, -3 },
              { -1095, 10, -3 },
              { 905, 10, -3 },
              { -2095, 10, -3 },
              { -595, 10, -3 },
              { 405, 10, -3 },
              { -595, 10, -3 },
              { 405, 10, -3 },
              { 905, 10, -3 },
              { -1095, 10, -3 },
              { -11297, 10, -4 },
              { 9397, 10, -4 },
              { 405, 10, -3 },
              { 1905, 10, -3 },
              { -6158, 10, -4 },
              { 4258, 10, -4 },
              { 905, 10, -3 },
              { 2405, 10, -3 },
              { 1905, 10, -3 },
              { -1215, 10, -3 },
              { -1715, 10, -3 },
              { -17496, 10, -4 },
              { -215, 10, -3 },
              { 2215, 10, -3 },
              { 7379, 10, -4 },
              { 595, 10, -3 },
              { 3025, 10, -3 },
              { -2405, 10, -3 },
              { -2405, 10, -3 },
              { 2215, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                9,
                9,
                10,
                11,
                11,
                13,
                14,
                15,
                16,
                17,
                19,
                20
              },
              aid2 {
                12,
                10,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                18,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 437, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07321800000000000000000000000000000000000003060
80000000000000814000001F00100000000C28C1980C30C082C00000A803257254008200002102
00088881B874980860B2C091B1942008609000C8C8071888808E00000000000000200000000000
000040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,7-difluoro-3-phenyl-1,2-dihydroquinoxaline-2-carboxamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,7-difluoro-3-phenyl-1,2-dihydroquinoxaline-2-carboxamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,7-difluoro-3-phenyl-1,2-dihydroquinoxaline-2-carboxamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,7-difluoro-3-phenyl-1,2-dihydroquinoxaline-2-carboxamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,7-bis(fluoranyl)-3-phenyl-1,2-dihydroquinoxaline-2-carbo
xamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,7-difluoro-3-phenyl-1,2-dihydroquinoxaline-2-carboxamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C15H11F2N3O/c16-9-6-10(17)13-11(7-9)19-14(15(18)2
1)12(20-13)8-4-2-1-3-5-8/h1-7,14,19H,(H2,18,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MLQYNPSCRDYAQK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 25, 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 "287.08701831"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H11F2N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "287.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3F)F)NC2C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3F)F)NC2C(=O)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 675, 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 "287.08701831"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}