PC-Compounds ::= {
  {
    id {
      id cid 69184834
    },
    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,
        o,
        o,
        n,
        n,
        n,
        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,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        22,
        12,
        17,
        13,
        23,
        19,
        24,
        6,
        10,
        16,
        20,
        22,
        9,
        10,
        11,
        15,
        16,
        14,
        12,
        25,
        13,
        14,
        26,
        18,
        20,
        27,
        19,
        28,
        29,
        21,
        30,
        31,
        32,
        33,
        22,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 89099, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 89561, 10, -4 },
              { 98622, 10, -4 },
              { 97932, 10, -4 },
              { 80622, 10, -4 },
              { 89561, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 89446, 10, -4 },
              { 98622, 10, -4 },
              { 45981, 10, -4 },
              { 80728, 10, -4 },
              { 3732, 10, -3 },
              { 98047, 10, -4 },
              { 80612, 10, -4 },
              { 89214, 10, -4 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 103979, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 75395, 10, -4 },
              { 41306, 10, -4 },
              { 33335, 10, -4 },
              { 103452, 10, -4 },
              { 75208, 10, -4 },
              { 48441, 10, -4 },
              { 54641, 10, -4 },
              { 60841, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { 35172, 10, -4 },
              { -5172, 10, -4 },
              { -25172, 10, -4 },
              { -10172, 10, -4 },
              { -25519, 10, -4 },
              { -2038, 10, -3 },
              { 20273, 10, -4 },
              { -10172, 10, -4 },
              { -4825, 10, -4 },
              { -20172, 10, -4 },
              { -5172, 10, -4 },
              { -10172, 10, -4 },
              { -20172, 10, -4 },
              { -25172, 10, -4 },
              { 5174, 10, -4 },
              { -9964, 10, -4 },
              { -10172, 10, -4 },
              { 10074, 10, -4 },
              { -5172, 10, -4 },
              { 10274, 10, -4 },
              { 20073, 10, -4 },
              { 25173, 10, -4 },
              { -35172, 10, -4 },
              { -5172, 10, -4 },
              { 1028, 10, -4 },
              { -31372, 10, -4 },
              { -6843, 10, -4 },
              { -14921, 10, -4 },
              { -14921, 10, -4 },
              { 6912, 10, -4 },
              { -422, 10, -4 },
              { -422, 10, -4 },
              { 7236, 10, -4 },
              { 2311, 10, -3 },
              { -35172, 10, -4 },
              { -41372, 10, -4 },
              { -35172, 10, -4 },
              { 197, 10, -4 },
              { -2072, 10, -4 },
              { -10541, 10, -4 }
            },
            style {
              annotation {
                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,
                15,
                15,
                18,
                21
              },
              aid2 {
                6,
                10,
                16,
                20,
                22,
                9,
                10,
                11,
                16,
                14,
                12,
                13,
                14,
                18,
                20,
                21,
                22
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 39, 10, 1 }
      },
      {
        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 7
      },
      {
        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 0
      },
      {
        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 6
      },
      {
        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 '00000371E07B31000000000000000000000000000000000000003C58
80000000000000B1FC00001F00080000000C0CE19E0E3EC6F2081400A20334674400928C2031A2
2018D8203EEC980D26E2C4B19B86B82AE6C819CAE807B0D0F10EA0400102000240004080020400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(6-fluoro-3-pyridyl)-7-methoxy-6-(2-methoxyethoxy)cinnol
ine"
      },
      {
        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 "4-(6-fluoro-3-pyridinyl)-7-methoxy-6-(2-methoxyethoxy)cinn
oline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(6-fluoropyridin-3-yl)-7-methoxy-6-(2-methoxyethoxy)cinn
oline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(6-fluoropyridin-3-yl)-7-methoxy-6-(2-methoxyethoxy)cinn
oline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(6-fluoranylpyridin-3-yl)-7-methoxy-6-(2-methoxyethoxy)c
innoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(6-fluoro-3-pyridyl)-7-methoxy-6-(2-methoxyethoxy)cinnol
ine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H16FN3O3/c1-22-5-6-24-16-7-12-13(11-3-4-17(18)
19-9-11)10-20-21-14(12)8-15(16)23-2/h3-4,7-10H,5-6H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DUYOCTUCIVFKDW-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 { 2, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "329.11756954"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H16FN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "329.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN=C(C=C3)F)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN=C(C=C3)F)OC"
      },
      {
        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 { 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 "329.11756954"
      }
    },
    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
    }
  }
}