PC-Compounds ::= {
  {
    id {
      id cid 12139413
    },
    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 {
        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,
        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 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        15,
        7,
        7,
        8,
        11,
        12,
        9,
        13,
        15,
        13,
        18,
        25,
        10,
        16,
        10,
        17,
        27,
        20,
        28,
        29,
        21,
        30,
        31,
        23,
        15,
        18,
        22,
        19,
        32,
        19,
        33,
        24,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        25,
        41,
        42,
        43,
        44,
        26,
        45,
        26,
        46
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 89962, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 2868, 10, -3 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 98622, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 5532, 10, -3 },
              { 98622, 10, -4 },
              { 98622, 10, -4 },
              { 81301, 10, -4 },
              { 46381, 10, -4 },
              { 81301, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 75932, 10, -4 },
              { 104728, 10, -4 },
              { 100742, 10, -4 },
              { 79181, 10, -4 },
              { 75195, 10, -4 },
              { 103991, 10, -4 },
              { 89962, 10, -4 },
              { 103991, 10, -4 },
              { 92422, 10, -4 },
              { 98622, 10, -4 },
              { 104822, 10, -4 },
              { 75101, 10, -4 },
              { 81301, 10, -4 },
              { 87501, 10, -4 },
              { 46453, 10, -4 },
              { 84401, 10, -4 },
              { 86671, 10, -4 },
              { 78201, 10, -4 },
              { 46453, 10, -4 },
              { 31963, 10, -4 }
            },
            y {
              { -173, 10, -4 },
              { 14552, 10, -4 },
              { -415, 10, -4 },
              { -15173, 10, -4 },
              { 14827, 10, -4 },
              { 29827, 10, -4 },
              { 9585, 10, -4 },
              { -5173, 10, -4 },
              { 9827, 10, -4 },
              { -173, 10, -4 },
              { -20173, 10, -4 },
              { -20173, 10, -4 },
              { 24827, 10, -4 },
              { 14827, 10, -4 },
              { 9827, 10, -4 },
              { -173, 10, -4 },
              { 14827, 10, -4 },
              { 24827, 10, -4 },
              { 9827, 10, -4 },
              { -30173, 10, -4 },
              { -30173, 10, -4 },
              { 948, 10, -3 },
              { 29827, 10, -4 },
              { 30173, 10, -4 },
              { 14619, 10, -4 },
              { 25035, 10, -4 },
              { -3273, 10, -4 },
              { -2125, 10, -3 },
              { -14347, 10, -4 },
              { -14347, 10, -4 },
              { -2125, 10, -3 },
              { -3273, 10, -4 },
              { 21027, 10, -4 },
              { 12927, 10, -4 },
              { -30173, 10, -4 },
              { -36373, 10, -4 },
              { -30173, 10, -4 },
              { -30173, 10, -4 },
              { -36373, 10, -4 },
              { -30173, 10, -4 },
              { 328, 10, -3 },
              { 24457, 10, -4 },
              { 32927, 10, -4 },
              { 35196, 10, -4 },
              { 36373, 10, -4 },
              { 28156, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                8,
                9,
                9,
                14,
                14,
                14,
                16,
                17,
                18,
                22,
                24,
                25
              },
              aid2 {
                13,
                15,
                13,
                18,
                10,
                16,
                10,
                17,
                15,
                18,
                22,
                19,
                19,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 57, 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 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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07BB0000000000000000000000000000000000000003060
80000000000000814000001E00040000000C08C1980433C083104000A902277277008200012502
002988011864CA08203AC0DDD1842188608400C8C9C71C88008E00008040040200000001008008
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 "3-[3-(diethylamino)phenyl]-2-methyl-6-nitro-quinazolin-4-o
ne"
      },
      {
        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-[3-(diethylamino)phenyl]-2-methyl-6-nitro-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 "3-[3-(diethylamino)phenyl]-2-methyl-6-nitroquinazolin-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 "3-[3-(diethylamino)phenyl]-2-methyl-6-nitroquinazolin-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 "3-[3-(diethylamino)phenyl]-2-methyl-6-nitro-quinazolin-4-o
ne"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[3-(diethylamino)phenyl]-2-methyl-6-nitro-quinazolin-4-o
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H20N4O3/c1-4-21(5-2)14-7-6-8-15(11-14)22-13(3)
20-18-10-9-16(23(25)26)12-17(18)19(22)24/h6-12H,4-5H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "UQSONFQAXMGQIO-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 { 31, 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 "352.15354051"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H20N4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "352.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCN(CC)C1=CC=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCN(CC)C1=CC=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C"
      },
      {
        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 { 817, 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 "352.15354051"
      }
    },
    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 1,
      tautomers -1
    }
  }
}