PC-Compounds ::= {
  {
    id {
      id cid 67653690
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        22,
        23
      },
      aid2 {
        13,
        17,
        20,
        21,
        22,
        24,
        36,
        24,
        13,
        16,
        9,
        13,
        25,
        26,
        12,
        14,
        11,
        12,
        15,
        18,
        27,
        28,
        29,
        19,
        30,
        19,
        31,
        17,
        20,
        21,
        24,
        32,
        33,
        34,
        22,
        23,
        23,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 76279, 10, -4 },
              { 61279, 10, -4 },
              { 55443, 10, -4 },
              { 71279, 10, -4 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 71279, 10, -4 },
              { 71279, 10, -4 },
              { 61279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 76279, 10, -4 },
              { 91279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 71279, 10, -4 },
              { 77105, 10, -4 },
              { 70202, 10, -4 },
              { 6653, 10, -3 },
              { 6653, 10, -3 },
              { 65079, 10, -4 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 81028, 10, -4 },
              { 81028, 10, -4 },
              { 97479, 10, -4 },
              { 23291, 10, -4 },
              { 73179, 10, -4 }
            },
            y {
              { 14948, 10, -4 },
              { 42996, 10, -4 },
              { 2996, 10, -4 },
              { 32996, 10, -4 },
              { -37626, 10, -4 },
              { -28966, 10, -4 },
              { 31043, 10, -4 },
              { 22996, 10, -4 },
              { 14335, 10, -4 },
              { -2985, 10, -4 },
              { -11645, 10, -4 },
              { 5675, 10, -4 },
              { 22996, 10, -4 },
              { 14335, 10, -4 },
              { -2985, 10, -4 },
              { 27996, 10, -4 },
              { 17996, 10, -4 },
              { -20306, 10, -4 },
              { 5675, 10, -4 },
              { 32996, 10, -4 },
              { 12996, 10, -4 },
              { 27996, 10, -4 },
              { 17996, 10, -4 },
              { -28966, 10, -4 },
              { 25116, 10, -4 },
              { 29101, 10, -4 },
              { -766, 10, -3 },
              { -15631, 10, -4 },
              { 5675, 10, -4 },
              { 19705, 10, -4 },
              { -8355, 10, -4 },
              { -24291, 10, -4 },
              { -1632, 10, -3 },
              { 5675, 10, -4 },
              { 14896, 10, -4 },
              { -42996, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                9,
                9,
                10,
                10,
                14,
                15,
                16,
                16,
                17,
                20,
                21,
                22
              },
              aid2 {
                13,
                17,
                13,
                16,
                12,
                14,
                12,
                15,
                19,
                19,
                17,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 456, 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 7
      },
      {
        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 1
      },
      {
        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 5
      },
      {
        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 '00000371C07A31804000000000000000000000000001600000003060
0000000000005801F400001F04000800000C0881DE0830C9B2081208AC0324F24C0083F0A06108
38089835304498082032E09191846008648000E8C80798C8E08E00000200000001000000040000
000200000000000000'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 "3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl
]propanoic acid"
      },
      {
        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 "3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl
]propanoic acid"
      },
      {
        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 "3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl
]propanoic acid"
      },
      {
        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 "3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl
]propanoic acid"
      },
      {
        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 "3-[3-[[4,5,7-tris(fluoranyl)-1,3-benzothiazol-2-yl]methyl]
phenyl]propanoic acid"
      },
      {
        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 "3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl
]propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H12F3NO2S/c18-11-8-12(19)17-16(15(11)20)21-13(
24-17)7-10-3-1-2-9(6-10)4-5-14(22)23/h1-3,6,8H,4-5,7H2,(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QALXHNKRWOZXBL-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 { 44, 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 "351.05408429"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H12F3NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "351.3"
      },
      {
        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(=CC(=C1)CC2=NC3=C(C(=CC(=C3S2)F)F)F)CCC(=O)O"
      },
      {
        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(=CC(=C1)CC2=NC3=C(C(=CC(=C3S2)F)F)F)CCC(=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 "2021.05.07"
        },
        value fval { 784, 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 "351.05408429"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}