PC-Compounds ::= {
  {
    id {
      id cid 68950920
    },
    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,
        48,
        49,
        50
      },
      element {
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        24,
        12,
        16,
        14,
        29,
        28,
        30,
        6,
        10,
        17,
        21,
        24,
        9,
        10,
        11,
        13,
        17,
        15,
        12,
        31,
        14,
        18,
        21,
        15,
        32,
        19,
        33,
        34,
        35,
        20,
        36,
        22,
        23,
        24,
        25,
        37,
        26,
        38,
        27,
        39,
        40,
        41,
        42,
        28,
        43,
        28,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 106419, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 106882, 10, -4 },
              { 115942, 10, -4 },
              { 97933, 10, -4 },
              { 97942, 10, -4 },
              { 106882, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 106766, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 63301, 10, -4 },
              { 115942, 10, -4 },
              { 115368, 10, -4 },
              { 54641, 10, -4 },
              { 115252, 10, -4 },
              { 98049, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 106535, 10, -4 },
              { 123854, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 59316, 10, -4 },
              { 67287, 10, -4 },
              { 1213, 10, -2 },
              { 120773, 10, -4 },
              { 92715, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 127016, 10, -4 },
              { 129187, 10, -4 },
              { 120692, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 65762, 10, -4 },
              { 71962, 10, -4 },
              { 78162, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 35172, 10, -4 },
              { -5172, 10, -4 },
              { -25172, 10, -4 },
              { 9828, 10, -4 },
              { -25519, 10, -4 },
              { -2038, 10, -3 },
              { 20073, 10, -4 },
              { -10172, 10, -4 },
              { -4825, 10, -4 },
              { -20172, 10, -4 },
              { -5172, 10, -4 },
              { -10172, 10, -4 },
              { 5174, 10, -4 },
              { -20172, 10, -4 },
              { -25172, 10, -4 },
              { -10172, 10, -4 },
              { -9964, 10, -4 },
              { 10274, 10, -4 },
              { -5172, 10, -4 },
              { 20273, 10, -4 },
              { 10074, 10, -4 },
              { 4828, 10, -4 },
              { -10172, 10, -4 },
              { 25173, 10, -4 },
              { 25373, 10, -4 },
              { 9828, 10, -4 },
              { -5172, 10, -4 },
              { 4828, 10, -4 },
              { -35172, 10, -4 },
              { 4828, 10, -4 },
              { 1028, 10, -4 },
              { -31372, 10, -4 },
              { -14921, 10, -4 },
              { -14921, 10, -4 },
              { -6843, 10, -4 },
              { 7236, 10, -4 },
              { 6912, 10, -4 },
              { 7928, 10, -4 },
              { -16372, 10, -4 },
              { 2004, 10, -3 },
              { 28535, 10, -4 },
              { 30706, 10, -4 },
              { 16028, 10, -4 },
              { -8272, 10, -4 },
              { -35172, 10, -4 },
              { -41372, 10, -4 },
              { -35172, 10, -4 },
              { 10197, 10, -4 },
              { 1728, 10, -4 },
              { -541, 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,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                7,
                8,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                13,
                14,
                18,
                19,
                19,
                20,
                22,
                23,
                26,
                27
              },
              aid2 {
                6,
                10,
                17,
                21,
                24,
                9,
                10,
                11,
                17,
                15,
                12,
                14,
                18,
                21,
                15,
                20,
                22,
                23,
                24,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 534, 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 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 6
      },
      {
        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 '00000371E07B31000000000000000000000000000000000000003C78
81000000000000B1FC00001F00080000000C0CE19E0E3EC6F2081400A20334674400928C2031A2
2018D8203EEC980D26E2C4B19B86B82AE6C819CAE807B0F0FD0EA0400102000240004080020400
048000000000000000'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 "4-(6-fluoro-5-methyl-3-pyridyl)-7-methoxy-6-[(4-methoxyphe
nyl)methoxy]cinnoline"
      },
      {
        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 "4-(6-fluoro-5-methyl-3-pyridinyl)-7-methoxy-6-[(4-methoxyp
henyl)methoxy]cinnoline"
      },
      {
        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 "4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-[(4-methoxyp
henyl)methoxy]cinnoline"
      },
      {
        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 "4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-[(4-methoxyp
henyl)methoxy]cinnoline"
      },
      {
        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 "4-(6-fluoranyl-5-methyl-pyridin-3-yl)-7-methoxy-6-[(4-meth
oxyphenyl)methoxy]cinnoline"
      },
      {
        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 "4-(6-fluoro-5-methyl-3-pyridyl)-7-methoxy-6-p-anisyloxy-ci
nnoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H20FN3O3/c1-14-8-16(11-25-23(14)24)19-12-26-27
-20-10-21(29-3)22(9-18(19)20)30-13-15-4-6-17(28-2)7-5-15/h4-12H,13H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HVZWLRDYUWDMLB-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 "405.14886967"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H20FN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "405.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OCC4=CC=C(C=C4)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OCC4=CC=C(C=C4)OC)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 { 664, 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 "405.14886967"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}