PC-Compounds ::= {
  {
    id {
      id cid 5310198
    },
    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
      },
      element {
        cl,
        s,
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22
      },
      aid2 {
        23,
        12,
        15,
        14,
        23,
        13,
        8,
        9,
        12,
        10,
        11,
        13,
        12,
        16,
        10,
        24,
        25,
        11,
        26,
        27,
        28,
        29,
        30,
        31,
        14,
        19,
        16,
        17,
        18,
        20,
        32,
        21,
        33,
        22,
        34,
        21,
        35,
        36,
        23,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 99938, 10, -4 },
              { 46783, 10, -4 },
              { 93551, 10, -4 },
              { 97619, 10, -4 },
              { 62619, 10, -4 },
              { 82619, 10, -4 },
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 52619, 10, -4 },
              { 92619, 10, -4 },
              { 97619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 107564, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 109643, 10, -4 },
              { 100983, 10, -4 },
              { 68695, 10, -4 },
              { 61793, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 83445, 10, -4 },
              { 76542, 10, -4 },
              { 76542, 10, -4 },
              { 83445, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 111713, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 115307, 10, -4 }
            },
            y {
              { -22216, 10, -4 },
              { 20263, 10, -4 },
              { -558, 10, -3 },
              { 20876, 10, -4 },
              { 12216, 10, -4 },
              { 12216, 10, -4 },
              { 4169, 10, -4 },
              { 20876, 10, -4 },
              { 3556, 10, -4 },
              { 20876, 10, -4 },
              { 3556, 10, -4 },
              { 12216, 10, -4 },
              { 12216, 10, -4 },
              { 3556, 10, -4 },
              { 17216, 10, -4 },
              { 7216, 10, -4 },
              { 22216, 10, -4 },
              { 2216, 10, -4 },
              { 2511, 10, -4 },
              { 17216, 10, -4 },
              { 7216, 10, -4 },
              { -7271, 10, -4 },
              { -12271, 10, -4 },
              { 26982, 10, -4 },
              { 22997, 10, -4 },
              { 1435, 10, -4 },
              { -255, 10, -3 },
              { 22997, 10, -4 },
              { 26982, 10, -4 },
              { -255, 10, -3 },
              { 1435, 10, -4 },
              { 28416, 10, -4 },
              { -3984, 10, -4 },
              { 7118, 10, -4 },
              { 20316, 10, -4 },
              { 4116, 10, -4 },
              { -9793, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                7,
                7,
                14,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                22
              },
              aid2 {
                12,
                15,
                14,
                23,
                12,
                16,
                19,
                16,
                17,
                18,
                20,
                21,
                22,
                21,
                23
              }
            }
          }
        }
      }
    },
    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 { 447, 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 '00000371C07B20006400000000000000000000000001624000003C40
0000000000005801FC00001E0600000000080AC1D62431D1B3081008AC012572740083F0A9650F
3849983D3866D88860B2E19F91942108688602E8C9A71800000000000000000001000000000000
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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-thie
nyl)methanone"
      },
      {
        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-(1,3-benzothiazol-2-yl)-1-piperazinyl]-(5-chloro-2-thio
phenyl)methanone"
      },
      {
        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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chlorothiophe
n-2-yl)methanone"
      },
      {
        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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chlorothiophe
n-2-yl)methanone"
      },
      {
        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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloranylthio
phen-2-yl)methanone"
      },
      {
        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-(1,3-benzothiazol-2-yl)piperazino]-(5-chloro-2-thienyl)
methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H14ClN3OS2/c17-14-6-5-13(22-14)15(21)19-7-9-20
(10-8-19)16-18-11-3-1-2-4-12(11)23-16/h1-6H,7-10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KWSWBTQEYVUUNE-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 { 47, 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 "363.0266821"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H14ClN3OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "363.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1C2=NC3=CC=CC=C3S2)C(=O)C4=CC=C(S4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCN1C2=NC3=CC=CC=C3S2)C(=O)C4=CC=C(S4)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 { 929, 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 "363.0266821"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}