PC-Compounds ::= {
  {
    id {
      id cid 58571548
    },
    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
      },
      element {
        s,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        11,
        11,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22
      },
      aid2 {
        10,
        11,
        8,
        14,
        14,
        22,
        10,
        12,
        8,
        9,
        13,
        9,
        10,
        14,
        15,
        23,
        12,
        18,
        19,
        17,
        24,
        16,
        25,
        17,
        22,
        26,
        20,
        27,
        21,
        28,
        21,
        29,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 82332, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 90379, 10, -4 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 9205, 10, -3 },
              { 9705, 10, -3 },
              { 46381, 10, -4 },
              { 72641, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 9705, 10, -3 },
              { 10705, 10, -3 },
              { 10705, 10, -3 },
              { 11205, 10, -3 },
              { 2868, 10, -3 },
              { 63981, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 31963, 10, -4 },
              { 9395, 10, -3 },
              { 11015, 10, -3 },
              { 11015, 10, -3 },
              { 11825, 10, -3 },
              { 28703, 10, -4 }
            },
            y {
              { 12788, 10, -4 },
              { -17099, 10, -4 },
              { -17099, 10, -4 },
              { -12374, 10, -4 },
              { -115, 10, -3 },
              { -2099, 10, -4 },
              { -2099, 10, -4 },
              { -12099, 10, -4 },
              { 2901, 10, -4 },
              { 2901, 10, -4 },
              { 1488, 10, -3 },
              { 622, 10, -3 },
              { 3248, 10, -4 },
              { -12099, 10, -4 },
              { -17446, 10, -4 },
              { -12307, 10, -4 },
              { -1891, 10, -4 },
              { 2354, 10, -3 },
              { 622, 10, -3 },
              { 2354, 10, -3 },
              { 1488, 10, -3 },
              { -1734, 10, -3 },
              { 9101, 10, -4 },
              { 9447, 10, -4 },
              { -23645, 10, -4 },
              { 123, 10, -3 },
              { 2891, 10, -3 },
              { 851, 10, -4 },
              { 2891, 10, -3 },
              { 1488, 10, -3 },
              { -2354, 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,
                2,
                2,
                5,
                5,
                6,
                6,
                6,
                7,
                7,
                8,
                11,
                11,
                12,
                13,
                15,
                16,
                18,
                19,
                20
              },
              aid2 {
                10,
                11,
                8,
                14,
                10,
                12,
                8,
                9,
                13,
                9,
                14,
                15,
                12,
                18,
                19,
                17,
                16,
                17,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 506, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 2
      },
      {
        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 '00000371C07A30004000000000000000000000000001600000003060
8000000000005881F400001E04000000000C0CA1DE0230CFB2081408AC032CF2CC0083F8A0652A
3848983D366CD80C26BAE4B59B863B28E6C011E8E9879AC8308E40000100000801008000020000
100200000000000000'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-(1,3-benzothiazol-2-yl)-2-oxo-chromene-7-carbaldehyde"
      },
      {
        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-(1,3-benzothiazol-2-yl)-2-oxo-1-benzopyran-7-carboxaldeh
yde"
      },
      {
        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-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde"
      },
      {
        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-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde"
      },
      {
        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-(1,3-benzothiazol-2-yl)-2-oxidanylidene-chromene-7-carba
ldehyde"
      },
      {
        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-(1,3-benzothiazol-2-yl)-2-keto-chromene-7-carbaldehyde"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H9NO3S/c19-9-10-5-6-11-8-12(17(20)21-14(11)7-1
0)16-18-13-3-1-2-4-15(13)22-16/h1-9H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PBIWUEFTCFDPOU-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 { 35, 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 "307.03031432"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H9NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "307.3"
      },
      {
        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=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)C=O)OC3=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=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)C=O)OC3=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 { 845, 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 "307.03031432"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}