PC-Compounds ::= {
  {
    id {
      id cid 5167480
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        15,
        17,
        6,
        9,
        7,
        10,
        16,
        17,
        23,
        7,
        11,
        12,
        11,
        13,
        14,
        10,
        24,
        25,
        26,
        27,
        28,
        13,
        29,
        30,
        18,
        31,
        16,
        19,
        20,
        18,
        23,
        21,
        32,
        22,
        33,
        22,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 8,
        lbottom 31,
        right 18,
        rtop 17,
        rbottom 23,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 49718, 10, -4 },
              { 102989, 10, -4 },
              { 102989, 10, -4 },
              { 41671, 10, -4 },
              { 59409, 10, -4 },
              { 9405, 10, -3 },
              { 9405, 10, -3 },
              { 7673, 10, -3 },
              { 11205, 10, -3 },
              { 11205, 10, -3 },
              { 8539, 10, -3 },
              { 8539, 10, -3 },
              { 7673, 10, -3 },
              { 68069, 10, -4 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 50749, 10, -4 },
              { 59409, 10, -4 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 59409, 10, -4 },
              { 114141, 10, -4 },
              { 118159, 10, -4 },
              { 118159, 10, -4 },
              { 114141, 10, -4 },
              { 8539, 10, -3 },
              { 8539, 10, -3 },
              { 7136, 10, -3 },
              { 68069, 10, -4 },
              { 381, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 138, 10, -2 }
            },
            y {
              { -12068, 10, -4 },
              { -2527, 10, -4 },
              { 18166, 10, -4 },
              { 1871, 10, -4 },
              { 2282, 10, -3 },
              { 282, 10, -3 },
              { 1282, 10, -3 },
              { 282, 10, -3 },
              { 2612, 10, -4 },
              { 13028, 10, -4 },
              { -218, 10, -3 },
              { 1782, 10, -3 },
              { 1282, 10, -3 },
              { -218, 10, -3 },
              { -1416, 10, -3 },
              { -5499, 10, -4 },
              { -218, 10, -3 },
              { 282, 10, -3 },
              { -2282, 10, -3 },
              { -5499, 10, -4 },
              { -2282, 10, -3 },
              { -1416, 10, -3 },
              { 1282, 10, -3 },
              { -3225, 10, -4 },
              { 3673, 10, -4 },
              { 11967, 10, -4 },
              { 18865, 10, -4 },
              { -838, 10, -3 },
              { 2402, 10, -3 },
              { 1592, 10, -3 },
              { -838, 10, -3 },
              { -28189, 10, -4 },
              { -13, 10, -3 },
              { -28189, 10, -4 },
              { -1416, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                6,
                6,
                7,
                8,
                8,
                12,
                14,
                15,
                15,
                16,
                19,
                20,
                21
              },
              aid2 {
                15,
                17,
                16,
                17,
                7,
                11,
                12,
                11,
                13,
                13,
                18,
                16,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 514, 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 '00000371C07B30004000000000000000000000000001600000003460
8000000000005891F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A
3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000
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 "2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6
-yl)prop-2-enenitrile"
      },
      {
        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 "2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6
-yl)-2-propenenitrile"
      },
      {
        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 "2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6
-yl)prop-2-enenitrile"
      },
      {
        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 "2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6
-yl)prop-2-enenitrile"
      },
      {
        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 "2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6
-yl)prop-2-enenitrile"
      },
      {
        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 "2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6
-yl)acrylonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H12N2O2S/c19-11-13(18-20-14-3-1-2-4-17(14)23-1
8)9-12-5-6-15-16(10-12)22-8-7-21-15/h1-6,9-10H,7-8H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DNSAEVKFRIAUGP-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 { 39, 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 "320.06194880"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H12N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COC2=C(O1)C=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COC2=C(O1)C=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3"
      },
      {
        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 { 834, 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 "320.06194880"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}