PC-Compounds ::= {
  {
    id {
      id cid 56401173
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        18,
        11,
        13,
        7,
        9,
        12,
        13,
        24,
        7,
        14,
        25,
        26,
        27,
        28,
        10,
        15,
        16,
        10,
        17,
        29,
        12,
        20,
        21,
        18,
        24,
        30,
        31,
        18,
        32,
        19,
        33,
        19,
        34,
        35,
        22,
        36,
        23,
        37,
        23,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 8,
        lbottom 32,
        right 18,
        rtop 13,
        rbottom 1,
        parity opposite,
        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,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 67619, 10, -4 },
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 46783, 10, -4 },
              { 72619, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 62619, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 52619, 10, -4 },
              { 62619, 10, -4 },
              { 47619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 72368, 10, -4 },
              { 72368, 10, -4 },
              { 57869, 10, -4 },
              { 57869, 10, -4 },
              { 73819, 10, -4 },
              { 57869, 10, -4 },
              { 57869, 10, -4 },
              { 73819, 10, -4 },
              { 49519, 10, -4 },
              { 49519, 10, -4 },
              { 41419, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { 46962, 10, -4 },
              { 46349, 10, -4 },
              { -5, 10, -1 },
              { 30254, 10, -4 },
              { -48301, 10, -4 },
              { -2232, 10, -3 },
              { -1366, 10, -3 },
              { 20981, 10, -4 },
              { 366, 10, -3 },
              { 1232, 10, -3 },
              { 43301, 10, -4 },
              { 33301, 10, -4 },
              { 38301, 10, -4 },
              { -30981, 10, -4 },
              { 29641, 10, -4 },
              { 20981, 10, -4 },
              { 366, 10, -3 },
              { 38301, 10, -4 },
              { 1232, 10, -3 },
              { 48301, 10, -4 },
              { 28301, 10, -4 },
              { 43301, 10, -4 },
              { 33301, 10, -4 },
              { -39641, 10, -4 },
              { -26306, 10, -4 },
              { -18335, 10, -4 },
              { -9675, 10, -4 },
              { -17646, 10, -4 },
              { 1232, 10, -3 },
              { -26996, 10, -4 },
              { -34966, 10, -4 },
              { 29641, 10, -4 },
              { 2635, 10, -3 },
              { -1709, 10, -4 },
              { 1232, 10, -3 },
              { 54501, 10, -4 },
              { 22101, 10, -4 },
              { 46401, 10, -4 },
              { 30201, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                8,
                8,
                9,
                9,
                11,
                11,
                12,
                16,
                17,
                20,
                21,
                22
              },
              aid2 {
                11,
                13,
                12,
                13,
                10,
                16,
                10,
                17,
                12,
                20,
                21,
                19,
                19,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 489, 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 4
      },
      {
        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 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 '00000371C07B20004400000000000000000000000001600000003060
0000000000005801F400001E06000000000C0EA1DE0230C7B2081408B4072462440083F8A0612A
3848983C366C980CA6A2E4B19BC63828E4C011E8E80F90C0100E00000100000001000000020000
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-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenoxy
]butanenitrile"
      },
      {
        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-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenox
y]butanenitrile"
      },
      {
        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-[3-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl
]phenoxy]butanenitrile"
      },
      {
        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-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenox
y]butanenitrile"
      },
      {
        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-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]ph
enoxy]butanenitrile"
      },
      {
        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-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenoxy
]butyronitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H15ClN2OS/c20-16(19-22-17-8-1-2-9-18(17)24-19)
13-14-6-5-7-15(12-14)23-11-4-3-10-21/h1-2,5-9,12-13H,3-4,11H2/b16-13+"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FQDAPRNSFJGFRW-DTQAZKPQSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 51, 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 "354.0593620"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H15ClN2OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "354.9"
      },
      {
        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)C(=CC3=CC(=CC=C3)OCCCC#N)Cl"
      },
      {
        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)/C(=C\C3=CC(=CC=C3)OCCCC#N)/Cl"
      },
      {
        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 { 742, 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 "354.0593620"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}