PC-Compounds ::= {
  {
    id {
      id cid 3109741
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18
      },
      aid2 {
        10,
        11,
        10,
        11,
        17,
        9,
        18,
        24,
        6,
        7,
        8,
        9,
        13,
        10,
        12,
        11,
        14,
        15,
        15,
        19,
        16,
        20,
        16,
        21,
        22,
        23,
        25,
        26,
        27,
        28,
        29,
        30
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 20747, 10, -4 },
              { 55388, 10, -4 },
              { 38067, 10, -4 },
              { 28816, 10, -4 },
              { 38067, 10, -4 },
              { 37907, 10, -4 },
              { 29407, 10, -4 },
              { 46728, 10, -4 },
              { 29136, 10, -4 },
              { 29407, 10, -4 },
              { 46728, 10, -4 },
              { 20812, 10, -4 },
              { 46887, 10, -4 },
              { 55828, 10, -4 },
              { 20678, 10, -4 },
              { 55908, 10, -4 },
              { 38067, 10, -4 },
              { 2, 10, 0 },
              { 15466, 10, -4 },
              { 46863, 10, -4 },
              { 61161, 10, -4 },
              { 15249, 10, -4 },
              { 61289, 10, -4 },
              { 34083, 10, -4 },
              { 44267, 10, -4 },
              { 38067, 10, -4 },
              { 31867, 10, -4 },
              { 17073, 10, -4 },
              { 14534, 10, -4 },
              { 22927, 10, -4 }
            },
            y {
              { 19879, 10, -4 },
              { 19879, 10, -4 },
              { 19879, 10, -4 },
              { -25158, 10, -4 },
              { -121, 10, -4 },
              { -10536, 10, -4 },
              { 4879, 10, -4 },
              { 4879, 10, -4 },
              { -15164, 10, -4 },
              { 14879, 10, -4 },
              { 14879, 10, -4 },
              { -69, 10, -4 },
              { -15814, 10, -4 },
              { -189, 10, -4 },
              { -9985, 10, -4 },
              { -10606, 10, -4 },
              { 29879, 10, -4 },
              { -29879, 10, -4 },
              { 3071, 10, -4 },
              { -22014, 10, -4 },
              { 2972, 10, -4 },
              { -12978, 10, -4 },
              { -13685, 10, -4 },
              { -28429, 10, -4 },
              { 29879, 10, -4 },
              { 36079, 10, -4 },
              { 29879, 10, -4 },
              { -24413, 10, -4 },
              { -32806, 10, -4 },
              { -35345, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                5,
                6,
                6,
                7,
                8,
                9,
                12,
                13,
                14
              },
              aid2 {
                6,
                7,
                8,
                9,
                13,
                12,
                14,
                15,
                15,
                16,
                16
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 382, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 1
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07330000000000000000000000000000000000000003C60
80000000000000F15000001E00100000000C0881980432C0C3C000008802255250008200002502
000888810864C8082032C09591842108609620C8C987188BC09E88000240001200001000048000
240000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H12N2O2/c1-15-11-7-6-10-12-8(11)4-3-5-9(12)13(
17)16(2)14(10)18/h3-7,15H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NIHBGKWUSHKFSP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        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 "240.089877630"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H12N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "240.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 494, 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 "240.089877630"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}