PC-Compounds ::= {
  {
    id {
      id cid 1613
    },
    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,
        38,
        39,
        40,
        41
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        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,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        16,
        18,
        28,
        28,
        28,
        15,
        29,
        41,
        29,
        9,
        11,
        15,
        14,
        16,
        17,
        16,
        30,
        31,
        13,
        14,
        20,
        15,
        21,
        19,
        18,
        22,
        24,
        29,
        32,
        33,
        25,
        34,
        26,
        35,
        23,
        36,
        27,
        28,
        27,
        37,
        26,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 73672, 10, -4 },
              { 12339, 10, -3 },
              { 11339, 10, -3 },
              { 11339, 10, -3 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 81719, 10, -4 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 72641, 10, -4 },
              { 8839, 10, -3 },
              { 8339, 10, -3 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 9839, 10, -3 },
              { 10339, 10, -3 },
              { 8839, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 9839, 10, -3 },
              { 11339, 10, -3 },
              { 55321, 10, -4 },
              { 67966, 10, -4 },
              { 59996, 10, -4 },
              { 40555, 10, -4 },
              { 4454, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 10149, 10, -3 },
              { 8529, 10, -3 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 10149, 10, -3 },
              { 49951, 10, -4 }
            },
            y {
              { 4163, 10, -4 },
              { 2071, 10, -4 },
              { -7929, 10, -4 },
              { 12071, 10, -4 },
              { 2905, 10, -3 },
              { -2595, 10, -3 },
              { -1095, 10, -3 },
              { 1405, 10, -3 },
              { 405, 10, -3 },
              { 18101, 10, -4 },
              { 1905, 10, -3 },
              { 405, 10, -3 },
              { 1405, 10, -3 },
              { -95, 10, -3 },
              { 1905, 10, -3 },
              { 1405, 10, -3 },
              { 10731, 10, -4 },
              { 2071, 10, -4 },
              { -1095, 10, -3 },
              { -1297, 10, -4 },
              { 19397, 10, -4 },
              { 10731, 10, -4 },
              { 2071, 10, -4 },
              { -659, 10, -3 },
              { 3842, 10, -4 },
              { 14258, 10, -4 },
              { -659, 10, -3 },
              { 2071, 10, -4 },
              { -1595, 10, -3 },
              { 238, 10, -2 },
              { 238, 10, -2 },
              { -9873, 10, -4 },
              { -16776, 10, -4 },
              { -7496, 10, -4 },
              { 25596, 10, -4 },
              { 161, 10, -2 },
              { -11959, 10, -4 },
              { 721, 10, -4 },
              { 17379, 10, -4 },
              { -11959, 10, -4 },
              { -2905, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                9,
                10,
                10,
                12,
                12,
                12,
                13,
                13,
                17,
                17,
                18,
                20,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                16,
                18,
                9,
                15,
                14,
                16,
                17,
                13,
                14,
                20,
                15,
                21,
                18,
                22,
                24,
                25,
                26,
                23,
                27,
                27,
                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 { 702, 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 9
      },
      {
        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 4
      },
      {
        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 '00000371C07B31804000000000000000000000000001600000003060
8000000000005881F400001F04080800000C08C1DE1430C9B2081208AC0325F25C0093F0A0650A
385A983D3864D80860B2E09591946108648E00E8C98798C8B08E90000040001001002000008000
200200000000000000'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-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]met
hyl]phthalazin-1-yl]acetic acid"
      },
      {
        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-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]met
hyl]-1-phthalazinyl]acetic acid"
      },
      {
        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-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]met
hyl]phthalazin-1-yl]acetic acid"
      },
      {
        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-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]met
hyl]phthalazin-1-yl]acetic acid"
      },
      {
        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-[4-oxidanylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazo
l-2-yl]methyl]phthalazin-1-yl]ethanoic acid"
      },
      {
        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-[4-keto-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]me
thyl]phthalazin-1-yl]acetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-1
6(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BCSVCWVQNOXFGL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 35, 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 "419.05514691"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H12F3N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "419.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC
(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC
(=O)O"
      },
      {
        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 { 111, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "419.05514691"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}