PC-Compounds ::= {
  {
    id {
      id cid 69145523
    },
    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
      },
      element {
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        11,
        15,
        8,
        15,
        18,
        21,
        18,
        12,
        15,
        7,
        9,
        10,
        18,
        22,
        23,
        13,
        14,
        13,
        24,
        14,
        25,
        12,
        16,
        17,
        26,
        27,
        19,
        28,
        20,
        29,
        20,
        30,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 97619, 10, -4 },
              { 97619, 10, -4 },
              { 46783, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 92619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 107619, 10, -4 },
              { 76793, 10, -4 },
              { 83695, 10, -4 },
              { 88819, 10, -4 },
              { 64519, 10, -4 },
              { 80719, 10, -4 },
              { 56419, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 107619, 10, -4 },
              { 113819, 10, -4 },
              { 107619, 10, -4 }
            },
            y {
              { 24698, 10, -4 },
              { 16651, 10, -4 },
              { -26651, 10, -4 },
              { -933, 10, -3 },
              { 8603, 10, -4 },
              { -933, 10, -3 },
              { -1799, 10, -3 },
              { 799, 10, -3 },
              { -67, 10, -3 },
              { -933, 10, -3 },
              { 21651, 10, -4 },
              { 11651, 10, -4 },
              { 799, 10, -3 },
              { -67, 10, -3 },
              { 16651, 10, -4 },
              { 26651, 10, -4 },
              { 6651, 10, -4 },
              { -1799, 10, -3 },
              { 21651, 10, -4 },
              { 11651, 10, -4 },
              { -26651, 10, -4 },
              { -20111, 10, -4 },
              { -24096, 10, -4 },
              { -67, 10, -3 },
              { -147, 10, -2 },
              { 1336, 10, -3 },
              { -67, 10, -3 },
              { 32851, 10, -4 },
              { 451, 10, -4 },
              { 24751, 10, -4 },
              { 8551, 10, -4 },
              { -32851, 10, -4 },
              { -26651, 10, -4 },
              { -20451, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                6,
                8,
                8,
                9,
                10,
                11,
                11,
                12,
                16,
                17,
                19
              },
              aid2 {
                11,
                15,
                12,
                15,
                9,
                10,
                13,
                14,
                13,
                14,
                12,
                16,
                17,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 357, 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 5
      },
      {
        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 0
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07A30004000000000000000000000000001600000003060
0000000000005801F400001E04000000000C0C81DE0232CFB2081408AC0324F24C0083F8A0612A
3848983D366C980C26B2E4B59B8C302864C01148E80798C8A08E20000000000001004000000000
000200000000000000'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 "methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetate"
      },
      {
        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-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid methyl
 ester"
      },
      {
        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 "methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetate"
      },
      {
        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 "methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetate"
      },
      {
        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 "methyl 2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethanoate"
      },
      {
        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-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid methyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H13NO3S/c1-19-15(18)10-11-6-8-12(9-7-11)20-16-
17-13-4-2-3-5-14(13)21-16/h2-9H,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DXIXLRYTLJPIBQ-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "299.06161445"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H13NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "299.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC(=O)CC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC(=O)CC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2"
      },
      {
        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 { 767, 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 "299.06161445"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}