PC-Compounds ::= {
  {
    id {
      id cid 70672180
    },
    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,
        cl,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        12,
        6,
        8,
        17,
        6,
        7,
        17,
        24,
        9,
        11,
        12,
        10,
        13,
        14,
        25,
        18,
        19,
        15,
        16,
        14,
        26,
        27,
        20,
        28,
        20,
        29,
        21,
        30,
        22,
        31,
        32,
        23,
        33,
        23,
        34,
        35
      },
      order {
        single,
        single,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 17,
        below 24,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 5135, 10, -3 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 75252, 10, -4 },
              { 89282, 10, -4 },
              { 14631, 10, -4 },
              { 89282, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 }
            },
            y {
              { -1, 10, 0 },
              { 2, 10, 0 },
              { -0, 10, 0 },
              { -2, 10, 0 },
              { -0, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { -0, 10, 0 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -31, 10, -2 },
              { 181, 10, -2 },
              { 181, 10, -2 },
              { 262, 10, -2 },
              { 19, 10, -2 },
              { 262, 10, -2 },
              { -131, 10, -2 },
              { 112, 10, -2 },
              { 181, 10, -2 },
              { -212, 10, -2 },
              { 31, 10, -2 },
              { -131, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                6,
                7,
                7,
                8,
                9,
                10,
                10,
                11,
                12,
                13,
                15,
                16,
                18,
                19,
                21,
                22
              },
              aid2 {
                6,
                8,
                17,
                9,
                11,
                12,
                13,
                14,
                18,
                19,
                15,
                16,
                14,
                20,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 416, 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 2
      },
      {
        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 0
      },
      {
        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 '00000371C07B00000600000000000000000000000000000000003C60
8000000000000001D000001C02000000000D0A811E20308092081000B007246244008280202107
2008982030669808A0E2C19391842008608000C8C80F1080C00E80000000008100000000000001
020000000000000000'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-(2,6-dichlorophenyl)-2-(6-phenyl-2-pyridyl)acetonitrile"
      },
      {
        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-(2,6-dichlorophenyl)-2-(6-phenyl-2-pyridinyl)acetonitrile"
      },
      {
        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-(2,6-dichlorophenyl)-2-(6-phenylpyridin-2-yl)acetonitrile"
      },
      {
        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-(2,6-dichlorophenyl)-2-(6-phenylpyridin-2-yl)acetonitrile"
      },
      {
        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-[2,6-bis(chloranyl)phenyl]-2-(6-phenylpyridin-2-yl)ethan
enitrile"
      },
      {
        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-(2,6-dichlorophenyl)-2-(6-phenyl-2-pyridyl)acetonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H12Cl2N2/c20-15-8-4-9-16(21)19(15)14(12-22)18-
11-5-10-17(23-18)13-6-2-1-3-7-13/h1-11,14H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VDXUIFPTRYEZPD-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 { 52, 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 "338.0377538"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H12Cl2N2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "339.2"
      },
      {
        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=NC(=CC=C2)C(C#N)C3=C(C=CC=C3Cl)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=NC(=CC=C2)C(C#N)C3=C(C=CC=C3Cl)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 { 367, 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 "338.0377538"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}