PC-Compounds ::= {
  {
    id {
      id cid 6602553
    },
    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
      },
      element {
        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,
        c,
        h,
        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,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26
      },
      aid2 {
        47,
        8,
        11,
        24,
        46,
        12,
        13,
        36,
        13,
        17,
        15,
        17,
        17,
        21,
        40,
        9,
        12,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        15,
        16,
        18,
        19,
        37,
        20,
        38,
        20,
        39,
        41,
        22,
        23,
        24,
        42,
        25,
        43,
        26,
        26,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 12,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 86807, 10, -4 },
              { 48768, 10, -4 },
              { 66659, 10, -4 },
              { 32018, 10, -4 },
              { 40678, 10, -4 },
              { 32018, 10, -4 },
              { 49338, 10, -4 },
              { 40678, 10, -4 },
              { 32588, 10, -4 },
              { 35678, 10, -4 },
              { 45678, 10, -4 },
              { 40678, 10, -4 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 23358, 10, -4 },
              { 14418, 10, -4 },
              { 40678, 10, -4 },
              { 14418, 10, -4 },
              { 5357, 10, -4 },
              { 5357, 10, -4 },
              { 49338, 10, -4 },
              { 57998, 10, -4 },
              { 40678, 10, -4 },
              { 57998, 10, -4 },
              { 40678, 10, -4 },
              { 49338, 10, -4 },
              { 46202, 10, -4 },
              { 29488, 10, -4 },
              { 26924, 10, -4 },
              { 29614, 10, -4 },
              { 36326, 10, -4 },
              { 4503, 10, -3 },
              { 51742, 10, -4 },
              { 46784, 10, -4 },
              { 42798, 10, -4 },
              { 26648, 10, -4 },
              { 1449, 10, -3 },
              { 1449, 10, -3 },
              { 0, 10, 0 },
              { 54708, 10, -4 },
              { 0, 10, 0 },
              { 63368, 10, -4 },
              { 35309, 10, -4 },
              { 35309, 10, -4 },
              { 49338, 10, -4 },
              { 66659, 10, -4 },
              { 96807, 10, -4 }
            },
            y {
              { 48859, 10, -4 },
              { 15677, 10, -4 },
              { 96554, 10, -4 },
              { 36554, 10, -4 },
              { 51554, 10, -4 },
              { 66554, 10, -4 },
              { 66554, 10, -4 },
              { 21554, 10, -4 },
              { 15677, 10, -4 },
              { 6166, 10, -4 },
              { 6166, 10, -4 },
              { 31554, 10, -4 },
              { 46554, 10, -4 },
              { 51554, 10, -4 },
              { 61554, 10, -4 },
              { 46208, 10, -4 },
              { 61554, 10, -4 },
              { 66901, 10, -4 },
              { 51346, 10, -4 },
              { 61763, 10, -4 },
              { 76554, 10, -4 },
              { 81554, 10, -4 },
              { 81554, 10, -4 },
              { 91554, 10, -4 },
              { 91554, 10, -4 },
              { 96554, 10, -4 },
              { 24369, 10, -4 },
              { 21046, 10, -4 },
              { 13155, 10, -4 },
              { 4877, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 4877, 10, -4 },
              { 30478, 10, -4 },
              { 3738, 10, -3 },
              { 33454, 10, -4 },
              { 40008, 10, -4 },
              { 73101, 10, -4 },
              { 48226, 10, -4 },
              { 63454, 10, -4 },
              { 64883, 10, -4 },
              { 78454, 10, -4 },
              { 78454, 10, -4 },
              { 94654, 10, -4 },
              { 102754, 10, -4 },
              { 102754, 10, -4 },
              { 48859, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                13,
                14,
                14,
                15,
                16,
                18,
                19,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                13,
                17,
                15,
                17,
                12,
                14,
                15,
                16,
                18,
                19,
                20,
                20,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 424, 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 "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07BB0000400000000000000000000000001200000003C60
80000000000000B1F400001E00100800000C1CE19E0631F6F6C81600A003266264008280292122
A00998A03E6C988A2EA2C2D9D38774086ED01BD8D82790D0030E00000002000200000000000400
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[[4-(tetrahydrofuran-2-ylmethylamino)quinazolin-2-yl]ami
no]phenol;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[[4-(2-oxolanylmethylamino)-2-quinazolinyl]amino]phenol;
hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]phenol
;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]phenol
;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]phenol
;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[[4-(tetrahydrofurfurylamino)quinazolin-2-yl]amino]pheno
l;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H20N4O2.ClH/c24-14-6-3-5-13(11-14)21-19-22-17-
9-2-1-8-16(17)18(23-19)20-12-15-7-4-10-25-15;/h1-3,5-6,8-9,11,15,24H,4,7,10,12
H2,(H2,20,21,22,23);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NJIDCASBRKMMBG-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.1353036"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H21ClN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)NC4=CC(=CC=C4)O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)NC4=CC(=CC=C4)O.Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 793, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.1353036"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}