PC-Compounds ::= {
  {
    id {
      id cid 24979711
    },
    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,
        36,
        37
      },
      element {
        cl,
        cl,
        f,
        f,
        f,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        24,
        25
      },
      aid2 {
        24,
        25,
        23,
        23,
        23,
        7,
        10,
        12,
        14,
        13,
        15,
        26,
        36,
        37,
        11,
        13,
        14,
        17,
        15,
        27,
        28,
        16,
        18,
        29,
        30,
        21,
        22,
        20,
        31,
        19,
        32,
        20,
        23,
        33,
        25,
        34,
        24,
        35,
        26,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double
      }
    },
    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,
          36,
          37
        },
        conformers {
          {
            x {
              { 5066, 10, -3 },
              { 8348, 10, -3 },
              { 2, 10, 0 },
              { 3189, 10, -3 },
              { 27657, 10, -4 },
              { 7291, 10, -3 },
              { 6482, 10, -3 },
              { 86875, 10, -4 },
              { 6387, 10, -3 },
              { 6982, 10, -3 },
              { 5982, 10, -3 },
              { 83065, 10, -4 },
              { 7667, 10, -3 },
              { 5673, 10, -3 },
              { 90094, 10, -4 },
              { 7347, 10, -3 },
              { 52971, 10, -4 },
              { 46576, 10, -4 },
              { 39547, 10, -4 },
              { 42766, 10, -4 },
              { 80075, 10, -4 },
              { 63665, 10, -4 },
              { 29773, 10, -4 },
              { 60465, 10, -4 },
              { 76875, 10, -4 },
              { 6707, 10, -3 },
              { 88288, 10, -4 },
              { 80668, 10, -4 },
              { 95576, 10, -4 },
              { 93886, 10, -4 },
              { 54955, 10, -4 },
              { 44728, 10, -4 },
              { 38635, 10, -4 },
              { 86154, 10, -4 },
              { 5957, 10, -3 },
              { 67965, 10, -4 },
              { 57791, 10, -4 }
            },
            y {
              { -13546, 10, -4 },
              { -24631, 10, -4 },
              { 25561, 10, -4 },
              { 33218, 10, -4 },
              { 13671, 10, -4 },
              { 26692, 10, -4 },
              { 3257, 10, -3 },
              { 11421, 10, -4 },
              { -28563, 10, -4 },
              { 17182, 10, -4 },
              { 17182, 10, -4 },
              { 29014, 10, -4 },
              { 9334, 10, -4 },
              { 26692, 10, -4 },
              { 21328, 10, -4 },
              { -14, 10, -3 },
              { 9334, 10, -4 },
              { 29014, 10, -4 },
              { 21328, 10, -4 },
              { 11421, 10, -4 },
              { -7648, 10, -4 },
              { -2106, 10, -4 },
              { 23444, 10, -4 },
              { -1158, 10, -3 },
              { -17123, 10, -4 },
              { -19088, 10, -4 },
              { 32354, 10, -4 },
              { 34733, 10, -4 },
              { 18431, 10, -4 },
              { 26233, 10, -4 },
              { 346, 10, -3 },
              { 34933, 10, -4 },
              { 6798, 10, -4 },
              { -643, 10, -3 },
              { 2549, 10, -4 },
              { -33218, 10, -4 },
              { -29782, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                10,
                11,
                11,
                14,
                16,
                16,
                17,
                18,
                19,
                21,
                22,
                24,
                25
              },
              aid2 {
                7,
                10,
                14,
                11,
                14,
                17,
                18,
                21,
                22,
                20,
                19,
                20,
                25,
                24,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 561, 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 "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 1
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07B81800600000000000000000000000001600000003060
8000000000005801F400001D02180000000C0AC11E3430C0F2480000A203246244009204002187
0018D8203866980860A2C1D3D194A408608800C8C8071080C00E4800006000820010900000C001
040020000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,6-dichloro-4-[8-(trifluoromethyl)-3,4-dihydropyrazino[1,
2-b]indazol-1-yl]aniline"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,6-dichloro-4-[8-(trifluoromethyl)-3,4-dihydropyrazino[1,
2-b]indazol-1-yl]aniline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,6-dichloro-4-[8-(trifluoromethyl)-3,4-dihydropyrazino[1,
2-b]indazol-1-yl]aniline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,6-dichloro-4-[8-(trifluoromethyl)-3,4-dihydropyrazino[1,
2-b]indazol-1-yl]aniline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,6-bis(chloranyl)-4-[8-(trifluoromethyl)-3,4-dihydropyraz
ino[1,2-b]indazol-1-yl]aniline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[2,6-dichloro-4-[8-(trifluoromethyl)-3,4-dihydropyrazin[1,
2-b]indazol-1-yl]phenyl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H11Cl2F3N4/c18-11-5-8(6-12(19)14(11)23)15-16-1
0-2-1-9(17(20,21)22)7-13(10)25-26(16)4-3-24-15/h1-2,5-7H,3-4,23H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HOQYGFFOKCYUIZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 44, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "398.0312862"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H11Cl2F3N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "399.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN2C(=C3C=CC(=CC3=N2)C(F)(F)F)C(=N1)C4=CC(=C(C(=C4)Cl)N)
Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN2C(=C3C=CC(=CC3=N2)C(F)(F)F)C(=N1)C4=CC(=C(C(=C4)Cl)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 "2021.10.14"
        },
        value fval { 562, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "398.0312862"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}