PC-Compounds ::= {
  {
    id {
      id cid 56603523
    },
    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,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21
      },
      aid2 {
        18,
        4,
        8,
        26,
        9,
        27,
        10,
        21,
        12,
        21,
        11,
        13,
        14,
        10,
        17,
        15,
        16,
        12,
        20,
        22,
        23,
        18,
        15,
        24,
        16,
        25,
        28,
        29,
        19,
        30,
        19,
        31,
        32,
        33,
        34,
        35
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 72827, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 40812, 10, -4 },
              { 40812, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 46648, 10, -4 },
              { 20135, 10, -4 },
              { 1615, 10, -3 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 28059, 10, -4 },
              { 866, 10, -3 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 52848, 10, -4 }
            },
            y {
              { 45187, 10, -4 },
              { 0, 10, 0 },
              { 4, 10, 0 },
              { 45, 10, -1 },
              { 28047, 10, -4 },
              { 11953, 10, -4 },
              { 75, 10, -1 },
              { 3, 10, 0 },
              { 55, 10, -1 },
              { 25, 10, -1 },
              { 85, 10, -1 },
              { 15, 10, -1 },
              { 7, 10, 0 },
              { 7, 10, 0 },
              { 6, 10, 0 },
              { 6, 10, 0 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 9, 10, 0 },
              { 2, 10, 0 },
              { 83923, 10, -4 },
              { 90826, 10, -4 },
              { 731, 10, -2 },
              { 731, 10, -2 },
              { 431, 10, -2 },
              { 419, 10, -2 },
              { 569, 10, -2 },
              { 569, 10, -2 },
              { 281, 10, -2 },
              { 119, 10, -2 },
              { 95369, 10, -4 },
              { 931, 10, -2 },
              { 84631, 10, -4 },
              { 2, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                9,
                9,
                13,
                14
              },
              aid2 {
                13,
                14,
                15,
                16,
                15,
                16
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.02.08"
        },
        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 { 522, 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 5
      },
      {
        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 2
      },
      {
        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 4
      },
      {
        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 '00000371C073A0000400000000000000000000000001000000003040
00000000000040010000001E00180000000C0C81980433C082620000A803A47364008204012002
0218A8012064D808202A80919180200060900008C9871080800E08000000000000001000000000
000000000000000000'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 "7-[2-(4-ethylphenyl)hydrazino]benzimidazol-4-one;chloride"
      },
      {
        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 "7-[(4-ethylphenyl)hydrazo]-4-benzimidazolone;chloride"
      },
      {
        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 "7-[2-(4-ethylphenyl)hydrazinyl]benzimidazol-4-one;chloride"
      },
      {
        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 "7-[2-(4-ethylphenyl)hydrazinyl]benzimidazol-4-one;chloride"
      },
      {
        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 "7-[2-(4-ethylphenyl)hydrazinyl]benzimidazol-4-one;chloride"
      },
      {
        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 "7-[N'-(4-ethylphenyl)hydrazino]benzimidazol-4-one;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H14N4O.ClH/c1-2-10-3-5-11(6-4-10)18-19-12-7-8-
13(20)15-14(12)16-9-17-15;/h3-9,18-19H,2H2,1H3;1H/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WJKDSQSJYUIBLM-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "301.0856138"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H14ClN4O-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "301.75"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CC=C(C=C1)NNC2=C3C(=NC=N3)C(=O)C=C2.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=CC=C(C=C1)NNC2=C3C(=NC=N3)C(=O)C=C2.[Cl-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 658, 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 "301.0856138"
      }
    },
    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 2,
      tautomers -1
    }
  }
}