PC-Compounds ::= {
  {
    id {
      id cid 71378740
    },
    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,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        16,
        16,
        17,
        18,
        18,
        19
      },
      aid2 {
        17,
        13,
        13,
        13,
        12,
        18,
        14,
        15,
        9,
        10,
        14,
        15,
        11,
        20,
        21,
        12,
        22,
        23,
        13,
        24,
        25,
        16,
        17,
        26,
        19,
        19,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 5732, 10, -3 },
              { 3134, 10, -3 },
              { 2134, 10, -3 },
              { 4134, 10, -3 },
              { 5732, 10, -3 },
              { 2, 10, 0 },
              { 6, 10, 0 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 3134, 10, -3 },
              { 4866, 10, -3 },
              { 3134, 10, -3 },
              { 3, 10, 0 },
              { 5, 10, 0 },
              { 4866, 10, -3 },
              { 5732, 10, -3 },
              { 65981, 10, -4 },
              { 65981, 10, -4 },
              { 4212, 10, -3 },
              { 46106, 10, -4 },
              { 3788, 10, -3 },
              { 33894, 10, -4 },
              { 29219, 10, -4 },
              { 25234, 10, -4 },
              { 43291, 10, -4 },
              { 7135, 10, -3 },
              { 7135, 10, -3 }
            },
            y {
              { 375, 10, -2 },
              { -375, 10, -2 },
              { -275, 10, -2 },
              { -275, 10, -2 },
              { 75, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { 75, 10, -2 },
              { -175, 10, -2 },
              { 125, 10, -2 },
              { -275, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 225, 10, -2 },
              { 275, 10, -2 },
              { 125, 10, -2 },
              { 225, 10, -2 },
              { -18326, 10, -4 },
              { -11423, 10, -4 },
              { 13326, 10, -4 },
              { 6423, 10, -4 },
              { -11674, 10, -4 },
              { -18577, 10, -4 },
              { 256, 10, -2 },
              { 94, 10, -2 },
              { 256, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                12,
                16,
                17,
                18
              },
              aid2 {
                12,
                18,
                16,
                17,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 387, 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 6
      },
      {
        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 4
      },
      {
        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 '00000371C07301800400000000000000000000000000000000002C00
00000000000000018000001D02000000000E0AC116343C8092081000B005346744008280203107
2008D82038669808A062C19391842008608000C8C80F1080C00F00000000000000000000000000
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-chloro-2-pyridyl)methyl]-2-(3,3,3-trifluoropropyl)pr
opanedinitrile"
      },
      {
        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-chloro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)
propanedinitrile"
      },
      {
        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-chloropyridin-2-yl)methyl]-2-(3,3,3-trifluoropropyl)
propanedinitrile"
      },
      {
        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-chloropyridin-2-yl)methyl]-2-(3,3,3-trifluoropropyl)
propanedinitrile"
      },
      {
        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-chloranylpyridin-2-yl)methyl]-2-[3,3,3-tris(fluorany
l)propyl]propanedinitrile"
      },
      {
        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-chloro-2-pyridyl)methyl]-2-(3,3,3-trifluoropropyl)ma
lononitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H9ClF3N3/c13-9-1-4-19-10(5-9)6-11(7-17,8-18)2-
3-12(14,15)16/h1,4-5H,2-3,6H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LOWPXCVOFYQDBC-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 { 31, 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 "287.0437095"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H9ClF3N3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "287.67"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CN=C(C=C1Cl)CC(CCC(F)(F)F)(C#N)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CN=C(C=C1Cl)CC(CCC(F)(F)F)(C#N)C#N"
      },
      {
        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 { 605, 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 "287.0437095"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}