PC-Compounds ::= {
  {
    id {
      id cid 56603999
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20
      },
      aid2 {
        7,
        9,
        8,
        9,
        22,
        9,
        10,
        21,
        7,
        11,
        12,
        10,
        13,
        14,
        23,
        16,
        24,
        17,
        25,
        15,
        26,
        18,
        27,
        20,
        21,
        19,
        28,
        19,
        29,
        20,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 89714, 10, -4 },
              { 35686, 10, -4 },
              { 25981, 10, -4 },
              { 43776, 10, -4 },
              { 0, 10, 0 },
              { 49535, 10, -4 },
              { 45468, 10, -4 },
              { 25981, 10, -4 },
              { 34641, 10, -4 },
              { 50468, 10, -4 },
              { 43657, 10, -4 },
              { 5948, 10, -3 },
              { 1732, 10, -3 },
              { 34641, 10, -4 },
              { 1732, 10, -3 },
              { 47725, 10, -4 },
              { 63548, 10, -4 },
              { 34641, 10, -4 },
              { 5767, 10, -3 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 20611, 10, -4 },
              { 56634, 10, -4 },
              { 37491, 10, -4 },
              { 63125, 10, -4 },
              { 11951, 10, -4 },
              { 4001, 10, -3 },
              { 4408, 10, -3 },
              { 69714, 10, -4 },
              { 4001, 10, -3 },
              { 60192, 10, -4 },
              { 25981, 10, -4 }
            },
            y {
              { 40647, 10, -4 },
              { 51145, 10, -4 },
              { 362, 10, -2 },
              { 37133, 10, -4 },
              { 12, 10, -2 },
              { 6236, 10, -3 },
              { 53224, 10, -4 },
              { 262, 10, -2 },
              { 412, 10, -2 },
              { 44564, 10, -4 },
              { 7045, 10, -3 },
              { 63405, 10, -4 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 79585, 10, -4 },
              { 7254, 10, -3 },
              { 112, 10, -2 },
              { 80631, 10, -4 },
              { 62, 10, -2 },
              { 62, 10, -2 },
              { 393, 10, -2 },
              { 43916, 10, -4 },
              { 69802, 10, -4 },
              { 58389, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 84601, 10, -4 },
              { 73189, 10, -4 },
              { 81, 10, -2 },
              { 86295, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                6,
                6,
                7,
                8,
                8,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18
              },
              aid2 {
                7,
                9,
                9,
                10,
                11,
                12,
                10,
                13,
                14,
                16,
                17,
                15,
                18,
                20,
                19,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge -1,
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 358, 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 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 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 "2021.05.07"
        },
        value binary '00000371C07B20000400000000000000000000000001600000003060
0000000000000001D000001E00100000000C0CC19A043DD492C81440B806B4777404A288293F42
2009D801AB6CC98EA632C0BDB98D31086CD60358E9AF98C8A08E00000040000000000000008000
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 "3-[(5-phenyloxazol-2-yl)amino]benzonitrile;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 "3-[(5-phenyl-2-oxazolyl)amino]benzonitrile;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 "3-[(5-phenyl-1,3-oxazol-2-yl)amino]benzonitrile;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 "3-[(5-phenyl-1,3-oxazol-2-yl)amino]benzonitrile;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 "3-[(5-phenyl-1,3-oxazol-2-yl)amino]benzenecarbonitrile;chl
oride"
      },
      {
        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 "3-[(5-phenyloxazol-2-yl)amino]benzonitrile;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/C16H11N3O.ClH/c17-10-12-5-4-8-14(9-12)19-16-18-11
-15(20-16)13-6-2-1-3-7-13;/h1-9,11H,(H,18,19);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 "UMRCHWHZJBYWLH-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 "296.0590647"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H11ClN3O-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "296.73"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)C2=CN=C(O2)NC3=CC=CC(=C3)C#N.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)C2=CN=C(O2)NC3=CC=CC(=C3)C#N.[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 { 618, 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 "296.0590647"
      }
    },
    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
    }
  }
}