PC-Compounds ::= {
  {
    id {
      id cid 58470381
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        8,
        10,
        14,
        24,
        41,
        24,
        6,
        10,
        8,
        11,
        11,
        12,
        15,
        16,
        10,
        14,
        25,
        26,
        27,
        18,
        19,
        14,
        17,
        28,
        29,
        16,
        30,
        31,
        24,
        32,
        33,
        21,
        34,
        22,
        35,
        21,
        22,
        23,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 81424, 10, -4 },
              { 9726, 10, -3 },
              { 13226, 10, -3 },
              { 13226, 10, -3 },
              { 81424, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 9726, 10, -3 },
              { 8726, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 11226, 10, -3 },
              { 10226, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 11726, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 12726, 10, -3 },
              { 103086, 10, -4 },
              { 96183, 10, -4 },
              { 63301, 10, -4 },
              { 118086, 10, -4 },
              { 111183, 10, -4 },
              { 49272, 10, -4 },
              { 63301, 10, -4 },
              { 111434, 10, -4 },
              { 118336, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 13846, 10, -3 }
            },
            y {
              { -7557, 10, -4 },
              { -1683, 10, -3 },
              { -2549, 10, -3 },
              { -817, 10, -3 },
              { 8538, 10, -4 },
              { 549, 10, -3 },
              { 549, 10, -3 },
              { -451, 10, -3 },
              { 49, 10, -3 },
              { 49, 10, -3 },
              { 1049, 10, -3 },
              { 1049, 10, -3 },
              { -817, 10, -3 },
              { -817, 10, -3 },
              { -451, 10, -3 },
              { -951, 10, -3 },
              { -1683, 10, -3 },
              { 2049, 10, -3 },
              { 549, 10, -3 },
              { 2049, 10, -3 },
              { 2549, 10, -3 },
              { 1049, 10, -3 },
              { 2549, 10, -3 },
              { -1683, 10, -3 },
              { 2611, 10, -4 },
              { 6596, 10, -4 },
              { 1669, 10, -3 },
              { -6049, 10, -4 },
              { -2064, 10, -4 },
              { -761, 10, -3 },
              { -1571, 10, -3 },
              { -18951, 10, -4 },
              { -22936, 10, -4 },
              { 2359, 10, -3 },
              { -71, 10, -3 },
              { 3169, 10, -3 },
              { 739, 10, -3 },
              { 3086, 10, -3 },
              { 2859, 10, -3 },
              { 20121, 10, -4 },
              { -2549, 10, -3 }
            },
            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,
                7,
                7,
                8,
                12,
                12,
                15,
                18,
                19,
                20,
                20
              },
              aid2 {
                8,
                10,
                6,
                10,
                8,
                11,
                11,
                15,
                16,
                18,
                19,
                16,
                21,
                22,
                21,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 462, 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 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 6
      },
      {
        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 '00000371E07A30004000000000000000000000000001600000003060
0000000000005801F400001E04000800000C0C81DE0032C9B2081208AC03A4F24C0083F0A0610A
3848983D3064980820BAE09191846008648000E8C8079BC8C00ED000004000000100A000008000
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 "4-oxo-5-[5-(p-tolyl)-1,3-benzothiazol-2-yl]pentanoic 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 "5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoi
c 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 "5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoi
c 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 "5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanoi
c 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 "5-[5-(4-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxidanylide
ne-pentanoic 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 "4-keto-5-[5-(p-tolyl)-1,3-benzothiazol-2-yl]valeric 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/C19H17NO3S/c1-12-2-4-13(5-3-12)14-6-8-17-16(10-14
)20-18(24-17)11-15(21)7-9-19(22)23/h2-6,8,10H,7,9,11H2,1H3,(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 "HFGCFXIOUWKTHV-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 "339.09291458"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H17NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "339.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=N3)CC(=O)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 "CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=N3)CC(=O)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 { 955, 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 "339.09291458"
      }
    },
    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
    }
  }
}