PC-Compounds ::= {
  {
    id {
      id cid 53384789
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25
      },
      aid2 {
        24,
        19,
        21,
        9,
        10,
        7,
        8,
        11,
        19,
        20,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        31,
        32,
        33,
        34,
        12,
        13,
        15,
        35,
        16,
        36,
        15,
        16,
        17,
        37,
        38,
        18,
        39,
        19,
        26,
        21,
        22,
        23,
        24,
        40,
        25,
        41,
        25,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 17,
        ltop 14,
        lbottom 39,
        right 18,
        rtop 19,
        rbottom 26,
        parity same,
        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,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 46279, 10, -4 },
              { 56279, 10, -4 },
              { 55443, 10, -4 },
              { 81279, 10, -4 },
              { 61279, 10, -4 },
              { 46279, 10, -4 },
              { 56279, 10, -4 },
              { 41279, 10, -4 },
              { 61279, 10, -4 },
              { 71279, 10, -4 },
              { 56279, 10, -4 },
              { 71279, 10, -4 },
              { 76279, 10, -4 },
              { 61279, 10, -4 },
              { 76279, 10, -4 },
              { 71279, 10, -4 },
              { 61279, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 76279, 10, -4 },
              { 66028, 10, -4 },
              { 66028, 10, -4 },
              { 47356, 10, -4 },
              { 40453, 10, -4 },
              { 55202, 10, -4 },
              { 62105, 10, -4 },
              { 3653, 10, -3 },
              { 3653, 10, -3 },
              { 74379, 10, -4 },
              { 50079, 10, -4 },
              { 82479, 10, -4 },
              { 58179, 10, -4 },
              { 82479, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { 31651, 10, -4 },
              { 13603, 10, -4 },
              { -38971, 10, -4 },
              { -21651, 10, -4 },
              { 29698, 10, -4 },
              { 38971, 10, -4 },
              { -30311, 10, -4 },
              { -21651, 10, -4 },
              { -38971, 10, -4 },
              { -30311, 10, -4 },
              { -1299, 10, -3 },
              { -1299, 10, -3 },
              { -433, 10, -3 },
              { 433, 10, -3 },
              { -433, 10, -3 },
              { 433, 10, -3 },
              { 1299, 10, -3 },
              { 21651, 10, -4 },
              { 21651, 10, -4 },
              { 26651, 10, -4 },
              { 16651, 10, -4 },
              { 31651, 10, -4 },
              { 11651, 10, -4 },
              { 26651, 10, -4 },
              { 16651, 10, -4 },
              { 30311, 10, -4 },
              { -34296, 10, -4 },
              { -26326, 10, -4 },
              { -15545, 10, -4 },
              { -1953, 10, -3 },
              { -45077, 10, -4 },
              { -41092, 10, -4 },
              { -26326, 10, -4 },
              { -34296, 10, -4 },
              { -1836, 10, -3 },
              { -433, 10, -3 },
              { -433, 10, -3 },
              { 9699, 10, -4 },
              { 1299, 10, -3 },
              { 37851, 10, -4 },
              { 5451, 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,
                5,
                5,
                11,
                11,
                12,
                13,
                14,
                14,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                19,
                21,
                19,
                20,
                12,
                13,
                15,
                16,
                15,
                16,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 563, 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 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 '00000371E07B20004400000000000000000000000001600000003C60
8000000000005801F400001E06000000000C0AE1DE2630C1B3081408B40724624400A3F0A0610F
3848983C3866980AA0A2E19391872008608000F8C8071080000E08020000020001001004000004
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 "(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholinophen
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 "(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(4-morpholinyl
)phenyl]-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 "(<I>Z</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morphol
in-4-ylphenyl)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 "(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholin-4-yl
phenyl)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 "(Z)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-(4-morpholin-4
-ylphenyl)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 "(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholinophen
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/C20H16ClN3OS/c21-16-3-6-19-18(12-16)23-20(26-19)1
5(13-22)11-14-1-4-17(5-2-14)24-7-9-25-10-8-24/h1-6,11-12H,7-10H2/b15-11-"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KDCBNNPJOXAGPS-PTNGSMBKSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 46, 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 "381.0702610"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H16ClN3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "381.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=C(S3)C=CC(=C4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCCN1C2=CC=C(C=C2)/C=C(/C#N)\C3=NC4=C(S3)C=CC(=C4)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 { 774, 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 "381.0702610"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}