PC-Compounds ::= {
  {
    id {
      id cid 61700204
    },
    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,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        13,
        15,
        7,
        15,
        8,
        20,
        14,
        15,
        11,
        30,
        31,
        9,
        10,
        11,
        8,
        12,
        9,
        21,
        12,
        22,
        23,
        24,
        25,
        14,
        16,
        17,
        18,
        26,
        19,
        27,
        19,
        28,
        29,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 92619, 10, -4 },
              { 77619, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 77619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 47619, 10, -4 },
              { 64519, 10, -4 },
              { 88819, 10, -4 },
              { 76793, 10, -4 },
              { 83695, 10, -4 },
              { 80719, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 95719, 10, -4 },
              { 95719, 10, -4 },
              { 42249, 10, -4 },
              { 44519, 10, -4 },
              { 52988, 10, -4 }
            },
            y {
              { 23052, 10, -4 },
              { 15005, 10, -4 },
              { -2315, 10, -4 },
              { 6958, 10, -4 },
              { -19636, 10, -4 },
              { -10976, 10, -4 },
              { 6345, 10, -4 },
              { -2315, 10, -4 },
              { -10976, 10, -4 },
              { -2315, 10, -4 },
              { -19636, 10, -4 },
              { 6345, 10, -4 },
              { 20005, 10, -4 },
              { 10005, 10, -4 },
              { 15005, 10, -4 },
              { 25005, 10, -4 },
              { 5005, 10, -4 },
              { 20005, 10, -4 },
              { 10005, 10, -4 },
              { -10976, 10, -4 },
              { -16345, 10, -4 },
              { -2315, 10, -4 },
              { -21756, 10, -4 },
              { -25742, 10, -4 },
              { 11714, 10, -4 },
              { 31205, 10, -4 },
              { -1195, 10, -4 },
              { 23105, 10, -4 },
              { 6905, 10, -4 },
              { -25005, 10, -4 },
              { -14266, 10, -4 },
              { -7876, 10, -4 },
              { -16345, 10, -4 },
              { -14076, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                6,
                6,
                7,
                7,
                8,
                10,
                13,
                13,
                14,
                16,
                17,
                18
              },
              aid2 {
                13,
                15,
                14,
                15,
                9,
                10,
                8,
                12,
                9,
                12,
                14,
                16,
                17,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 318, 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 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 "2021.05.07"
        },
        value binary '00000371C07330004000000000000000000000000001600000003060
0000000000005801F400001E04100000000C0CC1DE0632C7B2481408A4032462440083F8A0612A
384898BC36EC980D26A2E4B19B8C302A64C0114AE807B0D0100E20000100000041004000020000
008200000000000000'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-(1,3-benzothiazol-2-yloxy)-3-methoxy-phenyl]methanamine"
      },
      {
        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 "[4-(1,3-benzothiazol-2-yloxy)-3-methoxyphenyl]methanamine"
      },
      {
        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 "[4-(1,3-benzothiazol-2-yloxy)-3-methoxyphenyl]methanamine"
      },
      {
        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 "[4-(1,3-benzothiazol-2-yloxy)-3-methoxyphenyl]methanamine"
      },
      {
        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 "[4-(1,3-benzothiazol-2-yloxy)-3-methoxy-phenyl]methanamine"
      },
      {
        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-(1,3-benzothiazol-2-yloxy)-3-methoxy-benzyl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H14N2O2S/c1-18-13-8-10(9-16)6-7-12(13)19-15-17
-11-4-2-3-5-14(11)20-15/h2-8H,9,16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YUODVXVMTUGXFN-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 { 31, 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 "286.07759887"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H14N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "286.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=CC(=C1)CN)OC2=NC3=CC=CC=C3S2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=CC(=C1)CN)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 "2021.05.07"
        },
        value fval { 856, 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 "286.07759887"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}