PC-Compounds ::= {
  {
    id {
      id cid 70698651
    },
    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,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        24,
        24,
        24
      },
      aid2 {
        20,
        23,
        24,
        6,
        9,
        12,
        8,
        10,
        7,
        12,
        7,
        8,
        11,
        13,
        10,
        14,
        15,
        16,
        25,
        26,
        27,
        17,
        18,
        19,
        28,
        20,
        29,
        30,
        31,
        32,
        21,
        33,
        22,
        34,
        20,
        35,
        23,
        36,
        23,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 77534, 10, -4 },
              { 51014, 10, -4 },
              { 42354, 10, -4 },
              { 59674, 10, -4 },
              { 27056, 10, -4 },
              { 42354, 10, -4 },
              { 32892, 10, -4 },
              { 51014, 10, -4 },
              { 51014, 10, -4 },
              { 59674, 10, -4 },
              { 29785, 10, -4 },
              { 32892, 10, -4 },
              { 51014, 10, -4 },
              { 50854, 10, -4 },
              { 68774, 10, -4 },
              { 2, 10, 0 },
              { 59674, 10, -4 },
              { 42354, 10, -4 },
              { 59834, 10, -4 },
              { 68855, 10, -4 },
              { 59674, 10, -4 },
              { 42354, 10, -4 },
              { 51014, 10, -4 },
              { 59674, 10, -4 },
              { 29991, 10, -4 },
              { 35923, 10, -4 },
              { 30966, 10, -4 },
              { 45449, 10, -4 },
              { 74108, 10, -4 },
              { 18721, 10, -4 },
              { 13933, 10, -4 },
              { 21279, 10, -4 },
              { 65044, 10, -4 },
              { 36984, 10, -4 },
              { 5981, 10, -3 },
              { 65044, 10, -4 },
              { 36984, 10, -4 },
              { 56574, 10, -4 },
              { 65044, 10, -4 },
              { 62774, 10, -4 }
            },
            y {
              { 40105, 10, -4 },
              { -35346, 10, -4 },
              { 19654, 10, -4 },
              { 9654, 10, -4 },
              { 14654, 10, -4 },
              { 9654, 10, -4 },
              { 6606, 10, -4 },
              { 4654, 10, -4 },
              { 24654, 10, -4 },
              { 19654, 10, -4 },
              { -2899, 10, -4 },
              { 22701, 10, -4 },
              { -5346, 10, -4 },
              { 35069, 10, -4 },
              { 24722, 10, -4 },
              { -4961, 10, -4 },
              { -10346, 10, -4 },
              { -10346, 10, -4 },
              { 40346, 10, -4 },
              { 35138, 10, -4 },
              { -20346, 10, -4 },
              { -20346, 10, -4 },
              { -25346, 10, -4 },
              { -40346, 10, -4 },
              { -9095, 10, -4 },
              { -3772, 10, -4 },
              { 28594, 10, -4 },
              { 38106, 10, -4 },
              { 2156, 10, -3 },
              { 1106, 10, -4 },
              { -624, 10, -3 },
              { -11028, 10, -4 },
              { -7246, 10, -4 },
              { -7246, 10, -4 },
              { 46546, 10, -4 },
              { -23446, 10, -4 },
              { -23446, 10, -4 },
              { -45716, 10, -4 },
              { -43446, 10, -4 },
              { -34977, 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 {
                3,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                9,
                9,
                10,
                13,
                13,
                14,
                15,
                17,
                18,
                19,
                21,
                22
              },
              aid2 {
                6,
                9,
                12,
                8,
                10,
                7,
                12,
                7,
                8,
                10,
                14,
                15,
                17,
                18,
                19,
                20,
                21,
                22,
                20,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 429, 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 4
      },
      {
        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 3
      },
      {
        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 '00000371E07B21000000000000000000000000000001600000003C60
80000000000058B1F400001F00000000000C0C819E0E37D6B70C1C00A0032463640082882D3132
A009D8203E7C988C6EE2C4F9DB9434286CC013C8E82790D0E30E20000000000000204000000000
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-ethyl-7-fluoro-4-(4-methoxyphenyl)imidazo[1,5-a]quinoxal
ine"
      },
      {
        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-ethyl-7-fluoro-4-(4-methoxyphenyl)imidazo[1,5-a]quinoxal
ine"
      },
      {
        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-ethyl-7-fluoro-4-(4-methoxyphenyl)imidazo[1,5-a]quinoxal
ine"
      },
      {
        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-ethyl-7-fluoro-4-(4-methoxyphenyl)imidazo[1,5-a]quinoxal
ine"
      },
      {
        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-ethyl-7-fluoranyl-4-(4-methoxyphenyl)imidazo[1,5-a]quino
xaline"
      },
      {
        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-ethyl-7-fluoro-4-(4-methoxyphenyl)imidazo[1,5-a]quinoxal
ine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H16FN3O/c1-3-15-19-18(12-4-7-14(24-2)8-5-12)22
-16-10-13(20)6-9-17(16)23(19)11-21-15/h4-11H,3H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WUDGGNUNHKHXIO-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 { 48, 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 "321.12774030"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H16FN3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "321.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=C2C(=NC3=C(N2C=N1)C=CC(=C3)F)C4=CC=C(C=C4)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=C2C(=NC3=C(N2C=N1)C=CC(=C3)F)C4=CC=C(C=C4)OC"
      },
      {
        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 { 394, 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 "321.12774030"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}