PC-Compounds ::= {
  {
    id {
      id cid 66875464
    },
    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,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      element {
        s,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        11,
        14,
        32,
        9,
        18,
        19,
        28,
        33,
        56,
        33,
        10,
        12,
        37,
        11,
        15,
        10,
        11,
        34,
        35,
        36,
        13,
        38,
        39,
        16,
        17,
        15,
        20,
        21,
        19,
        40,
        22,
        41,
        26,
        27,
        23,
        24,
        42,
        25,
        43,
        23,
        44,
        45,
        25,
        46,
        47,
        29,
        48,
        30,
        49,
        31,
        33,
        50,
        32,
        51,
        32,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 10,
        bottom 11,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 4,
        top 31,
        bottom 33,
        below 50,
        parity any,
        type tetrahedral
      }
    },
    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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 55364, 10, -4 },
              { 1162, 10, -2 },
              { 762, 10, -2 },
              { 462, 10, -2 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 712, 10, -2 },
              { 55364, 10, -4 },
              { 712, 10, -2 },
              { 762, 10, -2 },
              { 612, 10, -2 },
              { 762, 10, -2 },
              { 712, 10, -2 },
              { 45902, 10, -4 },
              { 45902, 10, -4 },
              { 612, 10, -2 },
              { 762, 10, -2 },
              { 862, 10, -2 },
              { 562, 10, -2 },
              { 37242, 10, -4 },
              { 37242, 10, -4 },
              { 712, 10, -2 },
              { 612, 10, -2 },
              { 28581, 10, -4 },
              { 28581, 10, -4 },
              { 912, 10, -2 },
              { 912, 10, -2 },
              { 412, 10, -2 },
              { 1012, 10, -2 },
              { 1012, 10, -2 },
              { 462, 10, -2 },
              { 1062, 10, -2 },
              { 312, 10, -2 },
              { 681, 10, -2 },
              { 8095, 10, -3 },
              { 8095, 10, -3 },
              { 65, 10, -1 },
              { 8095, 10, -3 },
              { 8095, 10, -3 },
              { 581, 10, -2 },
              { 824, 10, -2 },
              { 37242, 10, -4 },
              { 37242, 10, -4 },
              { 743, 10, -2 },
              { 581, 10, -2 },
              { 23212, 10, -4 },
              { 23212, 10, -4 },
              { 881, 10, -2 },
              { 881, 10, -2 },
              { 381, 10, -2 },
              { 1043, 10, -2 },
              { 1043, 10, -2 },
              { 51569, 10, -4 },
              { 493, 10, -2 },
              { 40831, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -13603, 10, -4 },
              { -30311, 10, -4 },
              { -30311, 10, -4 },
              { 21651, 10, -4 },
              { 38971, 10, -4 },
              { 21651, 10, -4 },
              { -433, 10, -3 },
              { -29698, 10, -4 },
              { -21651, 10, -4 },
              { -1299, 10, -3 },
              { -21651, 10, -4 },
              { 433, 10, -3 },
              { 1299, 10, -3 },
              { -16651, 10, -4 },
              { -26651, 10, -4 },
              { 1299, 10, -3 },
              { 21651, 10, -4 },
              { -30311, 10, -4 },
              { 21651, 10, -4 },
              { -11651, 10, -4 },
              { -31651, 10, -4 },
              { 30311, 10, -4 },
              { 30311, 10, -4 },
              { -16651, 10, -4 },
              { -26651, 10, -4 },
              { -21651, 10, -4 },
              { -38971, 10, -4 },
              { 30311, 10, -4 },
              { -21651, 10, -4 },
              { -38971, 10, -4 },
              { 38971, 10, -4 },
              { -30311, 10, -4 },
              { 30311, 10, -4 },
              { -2702, 10, -3 },
              { -16976, 10, -4 },
              { -9005, 10, -4 },
              { -433, 10, -3 },
              { 345, 10, -4 },
              { 8315, 10, -4 },
              { 7621, 10, -4 },
              { 21651, 10, -4 },
              { -5451, 10, -4 },
              { -37851, 10, -4 },
              { 3568, 10, -3 },
              { 3568, 10, -3 },
              { -13551, 10, -4 },
              { -29751, 10, -4 },
              { -16281, 10, -4 },
              { -4434, 10, -3 },
              { 24942, 10, -4 },
              { -16281, 10, -4 },
              { -4434, 10, -3 },
              { 35871, 10, -4 },
              { 4434, 10, -3 },
              { 42071, 10, -4 },
              { 38971, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                9,
                13,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                18,
                19,
                20,
                21,
                22,
                24,
                26,
                27,
                28,
                29,
                30
              },
              aid2 {
                11,
                14,
                11,
                15,
                10,
                16,
                17,
                15,
                20,
                21,
                19,
                22,
                26,
                27,
                23,
                24,
                25,
                23,
                25,
                29,
                30,
                31,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 621, 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 8
      },
      {
        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 2
      },
      {
        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 10
      },
      {
        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 '00000371E07B39004000000000000000000000000001600000003060
C000000000005801F400001F04100800000C1CE1DE0E32CFB2C81608AC0324F24C0683F8A0612A
384898BD7E6C980F26A2E4F19F877828E4D011FBE807B0C0100E00000100000001000000020000
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 "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)ethyl
]amino]methyl]phenoxy]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 "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)ethyl
]amino]methyl]phenoxy]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 "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)ethyl
]amino]methyl]phenoxy]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 "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)ethyl
]amino]methyl]phenoxy]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 "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-(4-fluoranylphenoxy)et
hyl]amino]methyl]phenoxy]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 "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)ethyl
]amino]methyl]phenoxy]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/C25H23FN2O4S/c1-16(25(29)30)31-20-6-4-5-17(13-20)
14-27-15-22(32-19-11-9-18(26)10-12-19)24-28-21-7-2-3-8-23(21)33-24/h2-13,16,22
,27H,14-15H2,1H3,(H,29,30)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UWYDYDLBCLDYTN-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 { 28, 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 "466.13625655"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H23FN2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "466.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C(=O)O)OC1=CC=CC(=C1)CNCC(C2=NC3=CC=CC=C3S2)OC4=CC=C(C=
C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C(=O)O)OC1=CC=CC(=C1)CNCC(C2=NC3=CC=CC=C3S2)OC4=CC=C(C=
C4)F"
      },
      {
        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 { 109, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "466.13625655"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}