PC-Compounds ::= {
  {
    id {
      id cid 60233422
    },
    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
      },
      element {
        cl,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        24,
        9,
        35,
        20,
        25,
        21,
        26,
        10,
        14,
        30,
        13,
        14,
        14,
        15,
        15,
        38,
        39,
        10,
        11,
        27,
        28,
        29,
        18,
        19,
        13,
        15,
        16,
        17,
        20,
        31,
        21,
        32,
        22,
        33,
        23,
        34,
        21,
        24,
        36,
        24,
        37,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 2,
        top 10,
        bottom 11,
        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
        },
        conformers {
          {
            x {
              { 133263, 10, -4 },
              { 98622, 10, -4 },
              { 2868, 10, -3 },
              { 2868, 10, -3 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 107282, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 115942, 10, -4 },
              { 107282, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 124602, 10, -4 },
              { 115942, 10, -4 },
              { 124602, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 103991, 10, -4 },
              { 85976, 10, -4 },
              { 93947, 10, -4 },
              { 81301, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 115942, 10, -4 },
              { 101913, 10, -4 },
              { 103991, 10, -4 },
              { 129972, 10, -4 },
              { 115942, 10, -4 },
              { 6935, 10, -3 },
              { 58611, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 34918, 10, -4 },
              { 28742, 10, -4 },
              { 22518, 10, -4 }
            },
            y {
              { -1, 10, 0 },
              { 2, 10, 0 },
              { -10241, 10, -4 },
              { 10241, 10, -4 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -10347, 10, -4 },
              { 10347, 10, -4 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -5208, 10, -4 },
              { 5208, 10, -4 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -5, 10, -1 },
              { -5275, 10, -4 },
              { 20241, 10, -4 },
              { 131, 10, -2 },
              { 251, 10, -4 },
              { 251, 10, -4 },
              { 162, 10, -2 },
              { -16546, 10, -4 },
              { 16546, 10, -4 },
              { 162, 10, -2 },
              { -81, 10, -2 },
              { 231, 10, -2 },
              { 81, 10, -2 },
              { -162, 10, -2 },
              { -231, 10, -2 },
              { -231, 10, -2 },
              { 106, 10, -4 },
              { -2196, 10, -4 },
              { -10656, 10, -4 },
              { 20218, 10, -4 },
              { 26441, 10, -4 },
              { 20265, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                9,
                11,
                11,
                12,
                12,
                12,
                13,
                16,
                17,
                18,
                19,
                20,
                22,
                23
              },
              aid2 {
                13,
                14,
                14,
                15,
                2,
                18,
                19,
                13,
                15,
                16,
                17,
                20,
                21,
                22,
                23,
                21,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 439, 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 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 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 '00000371E07BB0000400000000000000000000000000000000003C60
80000000000000B1F400001E02100800000C1EE19E2633F6F6C81600A003266264008288292127
A00998A03EEE988F3EA2C5FBDB84742A6ED01B5AF827B0D0B30E24400102000240004880020400
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 "2-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)amino]-1-(4-chlo
rophenyl)ethanol"
      },
      {
        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-[(4-amino-6,7-dimethoxy-2-quinazolinyl)amino]-1-(4-chlor
ophenyl)ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(4-chlor
ophenyl)ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(4-chlor
ophenyl)ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)amino]-1-(4-chl
orophenyl)ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)amino]-1-(4-chlo
rophenyl)ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H19ClN4O3/c1-25-15-7-12-13(8-16(15)26-2)22-18(
23-17(12)20)21-9-14(24)10-3-5-11(19)6-4-10/h3-8,14,24H,9H2,1-2H3,(H3,20,21,22,
23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "SGCJLPSSRWIBER-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 { 29, 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 "374.1145682"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H19ClN4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.8"
      },
      {
        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)NCC(C3=CC=C(C=C3)Cl)O)N)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)NCC(C3=CC=C(C=C3)Cl)O)N)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 { 103, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.1145682"
      }
    },
    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 1,
      tautomers -1
    }
  }
}