PC-Compounds ::= {
  {
    id {
      id cid 69604728
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26
      },
      aid2 {
        23,
        11,
        12,
        16,
        25,
        13,
        35,
        36,
        37,
        17,
        19,
        38,
        14,
        20,
        17,
        20,
        11,
        13,
        27,
        28,
        14,
        15,
        17,
        29,
        30,
        15,
        16,
        31,
        32,
        18,
        33,
        18,
        34,
        21,
        22,
        39,
        23,
        40,
        24,
        41,
        26,
        26,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 91787, 10, -4 },
              { 50551, 10, -4 },
              { 4001, 10, -3 },
              { 4001, 10, -3 },
              { 5369, 10, -4 },
              { 74815, 10, -4 },
              { 74931, 10, -4 },
              { 83991, 10, -4 },
              { 2269, 10, -3 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 1403, 10, -3 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 74931, 10, -4 },
              { 57331, 10, -4 },
              { 83417, 10, -4 },
              { 83991, 10, -4 },
              { 83301, 10, -4 },
              { 92134, 10, -4 },
              { 91903, 10, -4 },
              { 100736, 10, -4 },
              { 4001, 10, -3 },
              { 10062, 10, -3 },
              { 18705, 10, -4 },
              { 26675, 10, -4 },
              { 35335, 10, -4 },
              { 27365, 10, -4 },
              { 18015, 10, -4 },
              { 10044, 10, -4 },
              { 57331, 10, -4 },
              { 57331, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 8469, 10, -4 },
              { 6941, 10, -3 },
              { 89349, 10, -4 },
              { 77896, 10, -4 },
              { 92206, 10, -4 },
              { 106141, 10, -4 },
              { 4621, 10, -3 },
              { 4001, 10, -3 },
              { 3381, 10, -3 },
              { 105954, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 96898, 10, -4 },
              { 40544, 10, -4 },
              { 60544, 10, -4 },
              { 40544, 10, -4 },
              { 30198, 10, -4 },
              { 60891, 10, -4 },
              { 45336, 10, -4 },
              { 40544, 10, -4 },
              { 45544, 10, -4 },
              { 45544, 10, -4 },
              { 45544, 10, -4 },
              { 45544, 10, -4 },
              { 55544, 10, -4 },
              { 40544, 10, -4 },
              { 55544, 10, -4 },
              { 40198, 10, -4 },
              { 60544, 10, -4 },
              { 25098, 10, -4 },
              { 55752, 10, -4 },
              { 15099, 10, -4 },
              { 29998, 10, -4 },
              { 9999, 10, -4 },
              { 24898, 10, -4 },
              { 70544, 10, -4 },
              { 14899, 10, -4 },
              { 35795, 10, -4 },
              { 35795, 10, -4 },
              { 50294, 10, -4 },
              { 50294, 10, -4 },
              { 50294, 10, -4 },
              { 50294, 10, -4 },
              { 34344, 10, -4 },
              { 66744, 10, -4 },
              { 37444, 10, -4 },
              { 45914, 10, -4 },
              { 35175, 10, -4 },
              { 27161, 10, -4 },
              { 58873, 10, -4 },
              { 12061, 10, -4 },
              { 36198, 10, -4 },
              { 27936, 10, -4 },
              { 70544, 10, -4 },
              { 76744, 10, -4 },
              { 70544, 10, -4 },
              { 11737, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                10,
                10,
                10,
                12,
                12,
                14,
                16,
                19,
                19,
                21,
                22,
                23,
                24
              },
              aid2 {
                14,
                20,
                17,
                20,
                14,
                15,
                17,
                15,
                16,
                18,
                18,
                21,
                22,
                23,
                24,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 403, 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 6
      },
      {
        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 7
      },
      {
        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 '00000371E07BB0000600000000000000000000000000000000003C60
80000000000000B1F400001E02100000000C0EE19E2637F6F6C81400A003266364008288293127
A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20400102020240004080020404
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 "3-[4-(3-chloroanilino)-7-methoxy-quinazolin-6-yl]oxypropyl
ammonium;chloride"
      },
      {
        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 "3-[[4-(3-chloroanilino)-7-methoxy-6-quinazolinyl]oxy]propy
lammonium;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypropyla
zanium;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypropyla
zanium;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-[(3-chlorophenyl)amino]-7-methoxy-quinazolin-6-yl]oxy
propylazanium;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-(3-chloroanilino)-7-methoxy-quinazolin-6-yl]oxypropyl
ammonium;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H19ClN4O2.ClH/c1-24-16-10-15-14(9-17(16)25-7-3
-6-20)18(22-11-21-15)23-13-5-2-4-12(19)8-13;/h2,4-5,8-11H,3,6-7,20H2,1H3,(H,21
,22,23);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "YBZQAUYGKGDVDG-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "394.0963313"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H20Cl2N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "395.3"
      },
      {
        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)N=CN=C2NC3=CC(=CC=C3)Cl)OCCC[NH3+].[Cl-]"
      },
      {
        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)N=CN=C2NC3=CC(=CC=C3)Cl)OCCC[NH3+].[Cl-]"
      },
      {
        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 { 839, 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 "394.0963313"
      }
    },
    count {
      heavy-atom 26,
      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 2,
      tautomers -1
    }
  }
}