PC-Compounds ::= {
  {
    id {
      id cid 70192478
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        17,
        17,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        16,
        19,
        13,
        22,
        15,
        23,
        9,
        18,
        10,
        18,
        18,
        29,
        30,
        9,
        10,
        11,
        12,
        14,
        13,
        24,
        16,
        17,
        15,
        15,
        25,
        19,
        20,
        26,
        21,
        21,
        27,
        28,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 2868, 10, -3 },
              { 2868, 10, -3 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 5532, 10, -3 },
              { 46381, 10, -4 },
              { 63981, 10, -4 },
              { 3732, 10, -3 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 7801, 10, -3 },
              { 7801, 10, -3 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 86671, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 34918, 10, -4 },
              { 28742, 10, -4 },
              { 22518, 10, -4 }
            },
            y {
              { -10121, 10, -4 },
              { -30121, 10, -4 },
              { -362, 10, -4 },
              { 20121, 10, -4 },
              { 4879, 10, -4 },
              { 19879, 10, -4 },
              { 19879, 10, -4 },
              { 4879, 10, -4 },
              { -121, 10, -4 },
              { 14879, 10, -4 },
              { -467, 10, -4 },
              { -10121, 10, -4 },
              { 4671, 10, -4 },
              { 20226, 10, -4 },
              { 15087, 10, -4 },
              { -15121, 10, -4 },
              { -15121, 10, -4 },
              { 14879, 10, -4 },
              { -25121, 10, -4 },
              { -25121, 10, -4 },
              { -30121, 10, -4 },
              { 4604, 10, -4 },
              { 30121, 10, -4 },
              { -6667, 10, -4 },
              { 26426, 10, -4 },
              { -12021, 10, -4 },
              { -28221, 10, -4 },
              { -36321, 10, -4 },
              { 26079, 10, -4 },
              { 16779, 10, -4 },
              { 9986, 10, -4 },
              { 7684, 10, -4 },
              { -777, 10, -4 },
              { 30097, 10, -4 },
              { 36321, 10, -4 },
              { 30145, 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,
                6,
                8,
                8,
                8,
                10,
                11,
                12,
                12,
                13,
                14,
                16,
                17,
                19,
                20
              },
              aid2 {
                9,
                18,
                10,
                18,
                9,
                10,
                11,
                14,
                13,
                16,
                17,
                15,
                15,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 404, 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 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 1
      },
      {
        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 3
      },
      {
        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 '00000371C07B31800000000000000000000000000000000000003C60
80000000000000B1F400001F00100000000C0C819E0A33D6F6481400A003246264008288292122
A009982036EC988D2EA2C4F9DB84342A6EC01B4AE827B0D0F30E20400102000240004080020400
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-(2,3-difluorophenyl)-6,7-dimethoxy-quinazolin-2-amine"
      },
      {
        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-(2,3-difluorophenyl)-6,7-dimethoxy-2-quinazolinamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(2,3-difluorophenyl)-6,7-dimethoxyquinazolin-2-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(2,3-difluorophenyl)-6,7-dimethoxyquinazolin-2-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2,3-bis(fluoranyl)phenyl]-6,7-dimethoxy-quinazolin-2-am
ine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(2,3-difluorophenyl)-6,7-dimethoxy-quinazolin-2-yl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C16H13F2N3O2/c1-22-12-6-9-11(7-13(12)23-2)20-16(1
9)21-15(9)8-4-3-5-10(17)14(8)18/h3-7H,1-2H3,(H2,19,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XGIKPXNCRFFUDO-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 { 3, 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 "317.09758299"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H13F2N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "317.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N)C3=C(C(=CC=C3)F)F)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N)C3=C(C(=CC=C3)F)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 { 703, 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 "317.09758299"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}