PC-Compounds ::= {
  {
    id {
      id cid 53359
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        21,
        21,
        21,
        22,
        22,
        22,
        24,
        24,
        24
      },
      aid2 {
        17,
        20,
        20,
        20,
        14,
        24,
        23,
        38,
        23,
        17,
        21,
        22,
        10,
        11,
        13,
        12,
        15,
        16,
        17,
        14,
        20,
        18,
        25,
        18,
        19,
        26,
        19,
        27,
        28,
        29,
        23,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 54747, 10, -4 },
              { 45981, 10, -4 },
              { 35981, 10, -4 },
              { 55981, 10, -4 },
              { 2866, 10, -3 },
              { 80437, 10, -4 },
              { 8927, 10, -3 },
              { 72067, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 6358, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 6358, 10, -3 },
              { 72641, 10, -4 },
              { 63465, 10, -4 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 45981, 10, -4 },
              { 71951, 10, -4 },
              { 80784, 10, -4 },
              { 80553, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 63509, 10, -4 },
              { 77998, 10, -4 },
              { 31951, 10, -4 },
              { 77998, 10, -4 },
              { 69763, 10, -4 },
              { 65858, 10, -4 },
              { 77746, 10, -4 },
              { 86189, 10, -4 },
              { 83822, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 8577, 10, -3 }
            },
            y {
              { 13392, 10, -4 },
              { -41853, 10, -4 },
              { -31853, 10, -4 },
              { -31853, 10, -4 },
              { -21853, 10, -4 },
              { 38691, 10, -4 },
              { 23792, 10, -4 },
              { 13593, 10, -4 },
              { -6853, 10, -4 },
              { -16853, 10, -4 },
              { -1506, 10, -4 },
              { -21853, 10, -4 },
              { -1853, 10, -4 },
              { -16853, 10, -4 },
              { -222, 10, -2 },
              { -6645, 10, -4 },
              { 8493, 10, -4 },
              { -6853, 10, -4 },
              { -17061, 10, -4 },
              { -31853, 10, -4 },
              { 23592, 10, -4 },
              { 8693, 10, -4 },
              { 28692, 10, -4 },
              { -16853, 10, -4 },
              { 4347, 10, -4 },
              { -28399, 10, -4 },
              { -3524, 10, -4 },
              { -3753, 10, -4 },
              { -20182, 10, -4 },
              { 29393, 10, -4 },
              { 22445, 10, -4 },
              { 3288, 10, -4 },
              { 5655, 10, -4 },
              { 14098, 10, -4 },
              { -11484, 10, -4 },
              { -13753, 10, -4 },
              { -22222, 10, -4 },
              { 41853, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                15,
                16
              },
              aid2 {
                10,
                11,
                13,
                12,
                15,
                16,
                14,
                18,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 486, 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 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 '00000371C07A31804000000000000000000000000000000000003060
00000000000000C15000001F04000800000C04C1D816320EC30006008C0220D208008208002020
080888008E0C880E262284B13B84302864C01198A80790C0F00EA0000300001800004000060000
300000000000000000'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-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl
]-methyl-amino]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-[[[6-methoxy-5-(trifluoromethyl)-1-naphthalenyl]-sulfany
lidenemethyl]-methylamino]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-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl
]-methylamino]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-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl
]-methylamino]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-[[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbothio
yl-methyl-amino]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-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl
]-methyl-amino]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/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9
(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LUBHDINQXIHVLS-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 { 37, 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 "357.06464897"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H14F3NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "357.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC"
      },
      {
        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 { 819, 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 "357.06464897"
      }
    },
    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
    }
  }
}