PC-Compounds ::= {
  {
    id {
      id cid 12332652
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        8,
        5,
        6,
        8,
        5,
        10,
        9,
        21,
        31,
        9,
        11,
        12,
        8,
        10,
        13,
        22,
        23,
        14,
        15,
        16,
        17,
        24,
        18,
        25,
        20,
        26,
        19,
        27,
        28,
        29,
        30,
        19,
        32,
        20,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 66101, 10, -4 },
              { 70087, 10, -4 },
              { 72641, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 72641, 10, -4 },
              { 52221, 10, -4 },
              { 49951, 10, -4 },
              { 58421, 10, -4 },
              { 58612, 10, -4 },
              { 86671, 10, -4 },
              { 14643, 10, -4 },
              { 86671, 10, -4 },
              { 14643, 10, -4 },
              { 75741, 10, -4 },
              { 7801, 10, -3 },
              { 69541, 10, -4 }
            },
            y {
              { -2, 10, 0 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { -2, 10, 0 },
              { -5, 10, -1 },
              { -10347, 10, -4 },
              { 10347, 10, -4 },
              { -25, 10, -1 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { -5208, 10, -4 },
              { -2, 10, 0 },
              { 5208, 10, -4 },
              { 25, 10, -1 },
              { 4174, 10, -4 },
              { 11077, 10, -4 },
              { 12, 10, -2 },
              { -16546, 10, -4 },
              { 16546, 10, -4 },
              { -312, 10, -2 },
              { -19631, 10, -4 },
              { -281, 10, -2 },
              { -30369, 10, -4 },
              { 231, 10, -2 },
              { -69, 10, -2 },
              { -8329, 10, -4 },
              { -231, 10, -2 },
              { 8329, 10, -4 },
              { 19631, 10, -4 },
              { 281, 10, -2 },
              { 30369, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                6,
                6,
                7,
                7,
                7,
                10,
                11,
                12,
                13,
                14,
                15,
                17,
                18
              },
              aid2 {
                5,
                8,
                5,
                10,
                11,
                12,
                8,
                10,
                13,
                14,
                15,
                17,
                18,
                20,
                19,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 42, 10, 1 }
      },
      {
        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 3
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003060
80000000000000814000001E00100000000C08C1980433C083C00000A802277274008200012502
000988811864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000
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-(methylaminomethyl)-3-(o-tolyl)quinazolin-4-one"
      },
      {
        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-(methylaminomethyl)-3-(2-methylphenyl)-4-quinazolinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(methylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(methylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(methylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(methylaminomethyl)-3-(o-tolyl)quinazolin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H17N3O/c1-12-7-3-6-10-15(12)20-16(11-18-2)19-1
4-9-5-4-8-13(14)17(20)21/h3-10,18H,11H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DHCPXSTYOLTIOU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 21, 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 "279.137162174"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H17N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "279.34"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CNC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CNC"
      },
      {
        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 { 447, 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 "279.137162174"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}