PC-Compounds ::= {
  {
    id {
      id cid 60156253
    },
    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,
        48
      },
      element {
        o,
        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,
        c,
        h,
        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 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27
      },
      aid2 {
        13,
        8,
        8,
        9,
        11,
        17,
        10,
        13,
        16,
        10,
        14,
        15,
        26,
        39,
        20,
        10,
        28,
        29,
        15,
        30,
        31,
        13,
        14,
        18,
        19,
        32,
        33,
        21,
        22,
        34,
        35,
        36,
        20,
        37,
        23,
        38,
        23,
        24,
        40,
        25,
        41,
        42,
        27,
        43,
        27,
        44,
        45,
        46,
        47,
        48
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 98622, 10, -4 },
              { 2868, 10, -3 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 89962, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 5532, 10, -3 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 3732, 10, -3 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 98622, 10, -4 },
              { 83422, 10, -4 },
              { 87407, 10, -4 },
              { 92082, 10, -4 },
              { 96067, 10, -4 },
              { 87841, 10, -4 },
              { 83856, 10, -4 },
              { 75741, 10, -4 },
              { 67272, 10, -4 },
              { 69541, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 103991, 10, -4 },
              { 89962, 10, -4 },
              { 75932, 10, -4 },
              { 31963, 10, -4 },
              { 103991, 10, -4 },
              { 89962, 10, -4 },
              { 104822, 10, -4 },
              { 98622, 10, -4 },
              { 92422, 10, -4 },
              { 103991, 10, -4 }
            },
            y {
              { -325, 10, -2 },
              { -17775, 10, -4 },
              { -32741, 10, -4 },
              { 75, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { 275, 10, -2 },
              { -22742, 10, -4 },
              { -25, 10, -2 },
              { -75, 10, -2 },
              { 125, 10, -2 },
              { -175, 10, -2 },
              { -225, 10, -2 },
              { -75, 10, -2 },
              { 225, 10, -2 },
              { -225, 10, -2 },
              { 125, 10, -2 },
              { -22847, 10, -4 },
              { -2153, 10, -4 },
              { -17708, 10, -4 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -7292, 10, -4 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { 375, 10, -2 },
              { -325, 10, -2 },
              { -8326, 10, -4 },
              { -1423, 10, -4 },
              { 6674, 10, -4 },
              { 13577, 10, -4 },
              { 28326, 10, -4 },
              { 21423, 10, -4 },
              { 17869, 10, -4 },
              { 156, 10, -2 },
              { 7131, 10, -4 },
              { -29046, 10, -4 },
              { 4046, 10, -4 },
              { 244, 10, -2 },
              { -113, 10, -2 },
              { -356, 10, -2 },
              { -4171, 10, -4 },
              { -194, 10, -2 },
              { -437, 10, -2 },
              { 375, 10, -2 },
              { 437, 10, -2 },
              { 375, 10, -2 },
              { -356, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                12,
                12,
                12,
                14,
                16,
                16,
                18,
                19,
                20,
                21,
                22,
                24,
                25
              },
              aid2 {
                10,
                13,
                10,
                14,
                13,
                14,
                18,
                19,
                21,
                22,
                20,
                23,
                23,
                24,
                25,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 57, 10, 1 }
      },
      {
        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 1
      },
      {
        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 6
      },
      {
        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 '00000371E07BB0000000000000000000000000000000000000003060
80000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502
002988811864CA08603AC0DD91942188609400C8C9C71C88008E00008040000200000001008000
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 "2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-p
henyl-quinazolin-4-one"
      },
      {
        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 "2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-p
henyl-4-quinazolinone"
      },
      {
        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 "2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-p
henylquinazolin-4-one"
      },
      {
        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 "2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-p
henylquinazolin-4-one"
      },
      {
        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 "2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-p
henyl-quinazolin-4-one"
      },
      {
        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 "2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-p
henyl-quinazolin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H21N5O3/c1-20-10-11-22(2)13-18-21-17-9-8-15(24
(26)27)12-16(17)19(25)23(18)14-6-4-3-5-7-14/h3-9,12,20H,10-11,13H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HMOWGFUPPXPAAP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 19, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "367.16443955"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H21N5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "367.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CNCCN(C)CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CNCCN(C)CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3"
      },
      {
        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 { 938, 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 "367.16443955"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}