PC-Compounds ::= {
  {
    id {
      id cid 5094315
    },
    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
      },
      element {
        cl,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        22,
        7,
        10,
        5,
        7,
        10,
        11,
        24,
        7,
        8,
        9,
        15,
        16,
        10,
        23,
        12,
        13,
        17,
        25,
        18,
        26,
        17,
        18,
        21,
        19,
        27,
        20,
        28,
        29,
        30,
        22,
        31,
        22,
        32,
        33,
        34,
        35
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 37601, 10, -4 },
              { 2, 10, 0 },
              { 48479, 10, -4 },
              { 32601, 10, -4 },
              { 26723, 10, -4 },
              { 37601, 10, -4 },
              { 29511, 10, -4 },
              { 37601, 10, -4 },
              { 45691, 10, -4 },
              { 42601, 10, -4 },
              { 3079, 10, -3 },
              { 24912, 10, -4 },
              { 40736, 10, -4 },
              { 38925, 10, -4 },
              { 46261, 10, -4 },
              { 2894, 10, -3 },
              { 2898, 10, -3 },
              { 44803, 10, -4 },
              { 46261, 10, -4 },
              { 2894, 10, -3 },
              { 42992, 10, -4 },
              { 37601, 10, -4 },
              { 51588, 10, -4 },
              { 20557, 10, -4 },
              { 18746, 10, -4 },
              { 4438, 10, -3 },
              { 5163, 10, -3 },
              { 23571, 10, -4 },
              { 25336, 10, -4 },
              { 50969, 10, -4 },
              { 5163, 10, -3 },
              { 23571, 10, -4 },
              { 48656, 10, -4 },
              { 45514, 10, -4 },
              { 37328, 10, -4 }
            },
            y {
              { -5001, 10, -3 },
              { -7223, 10, -4 },
              { 13468, 10, -4 },
              { 5378, 10, -4 },
              { 13468, 10, -4 },
              { -1001, 10, -3 },
              { -4132, 10, -4 },
              { -2001, 10, -3 },
              { -4132, 10, -4 },
              { 5378, 10, -4 },
              { 22604, 10, -4 },
              { 30694, 10, -4 },
              { 23649, 10, -4 },
              { 40875, 10, -4 },
              { -2501, 10, -3 },
              { -2501, 10, -3 },
              { 3983, 10, -3 },
              { 32785, 10, -4 },
              { -3501, 10, -3 },
              { -3501, 10, -3 },
              { 5001, 10, -3 },
              { -4001, 10, -3 },
              { -6048, 10, -4 },
              { 1282, 10, -3 },
              { 30046, 10, -4 },
              { 18633, 10, -4 },
              { -2191, 10, -3 },
              { -2191, 10, -3 },
              { 44845, 10, -4 },
              { 33433, 10, -4 },
              { -3811, 10, -3 },
              { -3811, 10, -3 },
              { 47488, 10, -4 },
              { 55674, 10, -4 },
              { 52532, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                11,
                11,
                12,
                13,
                14,
                14,
                15,
                16,
                19,
                20
              },
              aid2 {
                15,
                16,
                12,
                13,
                17,
                18,
                17,
                18,
                19,
                20,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 475, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 3
      },
      {
        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 '00000371C07B30000400000000000000000000000001000000003060
00000000000000014000001E02180000000C0A81982032C0826200008802255250008204002007
001AA8010066C808203281979184200060942088C9871888808E0C000000000000001800000000
000000000000000000'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 "3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione"
      },
      {
        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 "3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione"
      },
      {
        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 "3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione"
      },
      {
        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 "3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione"
      },
      {
        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 "3-(4-chlorophenyl)-1-[(4-methylphenyl)amino]pyrrole-2,5-di
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 "3-(4-chlorophenyl)-1-(p-toluidino)-3-pyrroline-2,5-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-1
5(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ONPUYTXDZFOYJX-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "312.0665554"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H13ClN2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "312.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)NN2C(=O)C=C(C2=O)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)NN2C(=O)C=C(C2=O)C3=CC=C(C=C3)Cl"
      },
      {
        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 { 494, 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 "312.0665554"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}