PC-Compounds ::= {
  {
    id {
      id cid 56604880
    },
    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
      },
      element {
        cl,
        f,
        f,
        f,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        19,
        20,
        20,
        20,
        9,
        13,
        18,
        8,
        9,
        18,
        21,
        11,
        12,
        10,
        14,
        22,
        16,
        23,
        17,
        24,
        15,
        20,
        15,
        25,
        26,
        19,
        27,
        19,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 18,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 97942, 10, -4 },
              { 94282, 10, -4 },
              { 84282, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 89282, 10, -4 },
              { 6001, 10, -3 },
              { 57932, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 71962, 10, -4 },
              { 85991, 10, -4 },
              { 23291, 10, -4 },
              { 3732, 10, -3 }
            },
            y {
              { 2, 10, 0 },
              { -5, 10, -1 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { -0, 10, 0 },
              { -2, 10, 0 },
              { -0, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { -0, 10, 0 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { -1, 10, 0 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { -31, 10, -2 },
              { 181, 10, -2 },
              { -62, 10, -2 },
              { 181, 10, -2 },
              { 262, 10, -2 },
              { 181, 10, -2 },
              { 19, 10, -2 },
              { 262, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                7,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                16,
                17
              },
              aid2 {
                9,
                13,
                18,
                11,
                12,
                10,
                14,
                16,
                17,
                15,
                15,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 368, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07301800400000000000000000000000000000000003C40
0000000000000001C000001D02000000000D0A811E30308092081000B007246244008280202107
2008982030669808A0E2C19391842008608000C8C80F1080C00E84000000000000000800000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4-chlorophenyl)-2-[6-(trifluoromethyl)-2-pyridyl]aceton
itrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4-chlorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]acet
onitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4-chlorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]acet
onitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4-chlorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]acet
onitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4-chlorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]etha
nenitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4-chlorophenyl)-2-[6-(trifluoromethyl)-2-pyridyl]aceton
itrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H8ClF3N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-
13(20-12)14(16,17)18/h1-7,11H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "OPGVQYFNUCGMHI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 38, 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 "296.0328104"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H8ClF3N2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "296.67"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        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 "296.0328104"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}