PC-Compounds ::= {
  {
    id {
      id cid 63231509
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        7,
        10,
        10,
        13,
        15,
        20,
        8,
        10,
        12,
        28,
        29,
        21,
        8,
        9,
        11,
        12,
        22,
        14,
        23,
        14,
        15,
        16,
        24,
        17,
        19,
        25,
        18,
        26,
        19,
        21,
        27,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60812, 10, -4 },
              { 76648, 10, -4 },
              { 66648, 10, -4 },
              { 60812, 10, -4 },
              { 25369, 10, -4 },
              { 101648, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 66648, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 81648, 10, -4 },
              { 3403, 10, -3 },
              { 76648, 10, -4 },
              { 91648, 10, -4 },
              { 81648, 10, -4 },
              { 91648, 10, -4 },
              { 96648, 10, -4 },
              { 61648, 10, -4 },
              { 96648, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 94748, 10, -4 },
              { 78548, 10, -4 },
              { 102848, 10, -4 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 56279, 10, -4 },
              { 58548, 10, -4 },
              { 67018, 10, -4 }
            },
            y {
              { 21598, 10, -4 },
              { 13551, 10, -4 },
              { -377, 10, -3 },
              { 5503, 10, -4 },
              { 23551, 10, -4 },
              { -29751, 10, -4 },
              { 18551, 10, -4 },
              { 8551, 10, -4 },
              { 23551, 10, -4 },
              { 13551, 10, -4 },
              { 3551, 10, -4 },
              { 18551, 10, -4 },
              { 489, 10, -3 },
              { 8551, 10, -4 },
              { -377, 10, -3 },
              { 489, 10, -3 },
              { -1243, 10, -3 },
              { -1243, 10, -3 },
              { -377, 10, -3 },
              { -1243, 10, -3 },
              { -2109, 10, -3 },
              { 29751, 10, -4 },
              { -2649, 10, -4 },
              { 5451, 10, -4 },
              { 1026, 10, -3 },
              { -178, 10, -2 },
              { -377, 10, -3 },
              { 20451, 10, -4 },
              { 29751, 10, -4 },
              { -933, 10, -3 },
              { -178, 10, -2 },
              { -1553, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                7,
                7,
                8,
                9,
                11,
                12,
                13,
                13,
                15,
                16,
                17,
                18
              },
              aid2 {
                7,
                10,
                8,
                10,
                8,
                9,
                11,
                12,
                14,
                14,
                15,
                16,
                17,
                19,
                18,
                19
              }
            }
          }
        }
      }
    },
    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 { 413, 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 6
      },
      {
        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 3
      },
      {
        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
0000000000005801F400001E04100000000C0C81DE0232C7B2481408B40724624400A3F8A0612A
3848983C36EC980DA6A2E4B19B8C302E64D0114AE80F90C0100E20008100200041004001020040
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-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxy-benzonitr
ile"
      },
      {
        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-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxybenzonitri
le"
      },
      {
        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-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxybenzonitri
le"
      },
      {
        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-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxybenzonitri
le"
      },
      {
        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-[(6-azanyl-1,3-benzothiazol-2-yl)oxy]-3-methoxy-benzenec
arbonitrile"
      },
      {
        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-[(6-amino-1,3-benzothiazol-2-yl)oxy]-3-methoxy-benzonitr
ile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H11N3O2S/c1-19-13-6-9(8-16)2-5-12(13)20-15-18-
11-4-3-10(17)7-14(11)21-15/h2-7H,17H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LUTFAXAPVKWEKL-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 { 32, 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 "297.05719778"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H11N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "297.3"
      },
      {
        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)C#N)OC2=NC3=C(S2)C=C(C=C3)N"
      },
      {
        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)C#N)OC2=NC3=C(S2)C=C(C=C3)N"
      },
      {
        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 "297.05719778"
      }
    },
    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
    }
  }
}