PC-Compounds ::= {
  {
    id {
      id cid 69791079
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        10,
        39,
        22,
        25,
        9,
        11,
        27,
        10,
        11,
        11,
        17,
        30,
        14,
        17,
        16,
        17,
        9,
        10,
        13,
        15,
        26,
        14,
        16,
        18,
        19,
        28,
        21,
        20,
        29,
        24,
        22,
        31,
        20,
        32,
        33,
        23,
        34,
        23,
        35,
        36,
        37,
        38,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 4,
        bottom 8,
        below 26,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 116603, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 89962, 10, -4 },
              { 29061, 10, -4 },
              { 89962, 10, -4 },
              { 29061, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 98901, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 98901, 10, -4 },
              { 107962, 10, -4 },
              { 107962, 10, -4 },
              { 81301, 10, -4 },
              { 125282, 10, -4 },
              { 41291, 10, -4 },
              { 4666, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 63981, 10, -4 },
              { 98829, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 98829, 10, -4 },
              { 113319, 10, -4 },
              { 87501, 10, -4 },
              { 81301, 10, -4 },
              { 75101, 10, -4 },
              { 41291, 10, -4 },
              { 122203, 10, -4 },
              { 130663, 10, -4 },
              { 128361, 10, -4 }
            },
            y {
              { 1655, 10, -3 },
              { 6792, 10, -4 },
              { -1345, 10, -3 },
              { 155, 10, -3 },
              { -1345, 10, -3 },
              { -1345, 10, -3 },
              { 155, 10, -3 },
              { 155, 10, -3 },
              { -845, 10, -3 },
              { 655, 10, -3 },
              { -845, 10, -3 },
              { 155, 10, -3 },
              { 6897, 10, -4 },
              { -845, 10, -3 },
              { -13797, 10, -4 },
              { 655, 10, -3 },
              { -845, 10, -3 },
              { 6897, 10, -4 },
              { 1758, 10, -4 },
              { -8658, 10, -4 },
              { -13797, 10, -4 },
              { 1758, 10, -4 },
              { -8658, 10, -4 },
              { 1655, 10, -3 },
              { 1825, 10, -4 },
              { 965, 10, -3 },
              { -1965, 10, -3 },
              { 13096, 10, -4 },
              { -19996, 10, -4 },
              { -1965, 10, -3 },
              { 13096, 10, -4 },
              { 4879, 10, -4 },
              { -11779, 10, -4 },
              { -19996, 10, -4 },
              { -11779, 10, -4 },
              { 1655, 10, -3 },
              { 2275, 10, -3 },
              { 1655, 10, -3 },
              { 1965, 10, -3 },
              { -3556, 10, -4 },
              { -1254, 10, -4 },
              { 7206, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                10,
                12,
                12,
                12,
                13,
                14,
                15,
                18,
                19,
                21,
                22
              },
              aid2 {
                14,
                17,
                16,
                17,
                9,
                13,
                15,
                1,
                14,
                16,
                18,
                19,
                21,
                20,
                22,
                20,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 502, 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 5
      },
      {
        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 3
      },
      {
        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 '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000B1F400001E00100800000C0CE19E0633D6F6C81600A003246264008288292122
A0099820366C988C3EA2C4F9DB8474286ED01348F827B0C0B00E00400100000200000080020000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(6-methoxy-4-methyl-quinazolin-2-yl)amino]-1,4-dihydroq
uinazolin-4-ol"
      },
      {
        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 "2-[(6-methoxy-4-methyl-2-quinazolinyl)amino]-1,4-dihydroqu
inazolin-4-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1,4-dihydroqu
inazolin-4-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1,4-dihydroqu
inazolin-4-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(6-methoxy-4-methyl-quinazolin-2-yl)amino]-1,4-dihydroq
uinazolin-4-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(6-methoxy-4-methyl-quinazolin-2-yl)amino]-1,4-dihydroq
uinazolin-4-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H17N5O2/c1-10-13-9-11(25-2)7-8-15(13)21-17(19-
10)23-18-20-14-6-4-3-5-12(14)16(24)22-18/h3-9,16,24H,1-2H3,(H2,19,20,21,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ONUFEJSRVAPDCC-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 { 19, 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 "335.13822480"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H17N5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "335.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C2C=C(C=CC2=NC(=N1)NC3=NC(C4=CC=CC=C4N3)O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C2C=C(C=CC2=NC(=N1)NC3=NC(C4=CC=CC=C4N3)O)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 { 917, 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 "335.13822480"
      }
    },
    count {
      heavy-atom 25,
      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 1,
      tautomers -1
    }
  }
}