PC-Compounds ::= {
  {
    id {
      id cid 2310016
    },
    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,
        42,
        43,
        44,
        45,
        46
      },
      element {
        cl,
        s,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28
      },
      aid2 {
        19,
        18,
        21,
        6,
        7,
        8,
        18,
        22,
        26,
        10,
        12,
        11,
        13,
        15,
        16,
        10,
        11,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        18,
        26,
        19,
        37,
        20,
        38,
        19,
        20,
        23,
        39,
        22,
        24,
        25,
        40,
        41,
        42,
        27,
        43,
        28,
        44,
        28,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 77619, 10, -4 },
              { 46783, 10, -4 },
              { 77619, 10, -4 },
              { 46783, 10, -4 },
              { 72619, 10, -4 },
              { 67619, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 92619, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 52619, 10, -4 },
              { 82619, 10, -4 },
              { 97619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 97619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 56419, 10, -4 },
              { 80719, 10, -4 },
              { 57249, 10, -4 },
              { 59519, 10, -4 },
              { 67988, 10, -4 },
              { 92619, 10, -4 },
              { 98819, 10, -4 },
              { 92619, 10, -4 },
              { 71419, 10, -4 },
              { 95719, 10, -4 },
              { 103819, 10, -4 },
              { 92249, 10, -4 },
              { 100719, 10, -4 },
              { 102988, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { -38971, 10, -4 },
              { 29698, 10, -4 },
              { -433, 10, -3 },
              { 13603, 10, -4 },
              { 38971, 10, -4 },
              { -433, 10, -3 },
              { 433, 10, -3 },
              { -1299, 10, -3 },
              { 1299, 10, -3 },
              { 433, 10, -3 },
              { 1299, 10, -3 },
              { -1299, 10, -3 },
              { 433, 10, -3 },
              { 21651, 10, -4 },
              { -21651, 10, -4 },
              { -1299, 10, -3 },
              { -30311, 10, -4 },
              { 21651, 10, -4 },
              { -30311, 10, -4 },
              { -21651, 10, -4 },
              { 26651, 10, -4 },
              { 16651, 10, -4 },
              { -38971, 10, -4 },
              { 31651, 10, -4 },
              { 11651, 10, -4 },
              { 30311, 10, -4 },
              { 26651, 10, -4 },
              { 16651, 10, -4 },
              { 433, 10, -3 },
              { 1836, 10, -3 },
              { -989, 10, -3 },
              { -1836, 10, -3 },
              { -1609, 10, -3 },
              { -187, 10, -3 },
              { 433, 10, -3 },
              { 1053, 10, -3 },
              { -21651, 10, -4 },
              { -7621, 10, -4 },
              { -21651, 10, -4 },
              { -42071, 10, -4 },
              { -4434, 10, -3 },
              { -35871, 10, -4 },
              { 37851, 10, -4 },
              { 5451, 10, -4 },
              { 29751, 10, -4 },
              { 13551, 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,
                15,
                16,
                17,
                17,
                21,
                21,
                22,
                24,
                25,
                27
              },
              aid2 {
                18,
                21,
                18,
                22,
                15,
                16,
                19,
                20,
                19,
                20,
                22,
                24,
                25,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 739, 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 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 '00000371E07B00004400000000000000000000000001600000003060
8000000000005801F400001C06000000000C0A815E2032C1B3081008B40724624400A3F0A0610F
3848983C30669808A0A2E19391842008608000E8C8071080000E08000000020101001000000004
020200000000000000'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)-2-[1-(3-chloro-4-methyl-phenyl)-
2,6-dimethyl-4-pyridylidene]acetonitrile"
      },
      {
        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)-2-[1-(3-chloro-4-methylphenyl)-2
,6-dimethyl-4-pyridinylidene]acetonitrile"
      },
      {
        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)-2-[1-(3-chloro-4-methylphenyl)-2
,6-dimethylpyridin-4-ylidene]acetonitrile"
      },
      {
        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)-2-[1-(3-chloro-4-methylphenyl)-2
,6-dimethylpyridin-4-ylidene]acetonitrile"
      },
      {
        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)-2-[1-(3-chloranyl-4-methyl-pheny
l)-2,6-dimethyl-pyridin-4-ylidene]ethanenitrile"
      },
      {
        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)-2-[1-(3-chloro-4-methyl-phenyl)-
2,6-dimethyl-4-pyridylidene]acetonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H18ClN3S/c1-14-8-9-18(12-20(14)24)27-15(2)10-1
7(11-16(27)3)19(13-25)23-26-21-6-4-5-7-22(21)28-23/h4-12H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JGCYDKFLCFLUBX-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 { 62, 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 "403.0909965"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H18ClN3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "403.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=C(C=C1)N2C(=CC(=C(C#N)C3=NC4=CC=CC=C4S3)C=C2C)C)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=C(C=C1)N2C(=CC(=C(C#N)C3=NC4=CC=CC=C4S3)C=C2C)C)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 { 682, 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 "403.0909965"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}