PC-Compounds ::= {
  {
    id {
      id cid 12005914
    },
    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
      },
      element {
        s,
        s,
        f,
        o,
        n,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        13,
        16,
        18,
        20,
        21,
        17,
        16,
        18,
        35,
        17,
        36,
        37,
        18,
        19,
        9,
        10,
        14,
        25,
        11,
        26,
        27,
        13,
        28,
        29,
        12,
        30,
        31,
        13,
        15,
        32,
        33,
        34,
        16,
        17,
        20,
        21,
        22,
        23,
        24,
        38,
        24,
        39,
        40
      },
      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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 14,
        below 25,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 55443, 10, -4 },
              { 72228, 10, -4 },
              { 105579, 10, -4 },
              { 68335, 10, -4 },
              { 71279, 10, -4 },
              { 51871, 10, -4 },
              { 86166, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 61279, 10, -4 },
              { 5855, 10, -3 },
              { 76279, 10, -4 },
              { 88258, 10, -4 },
              { 79598, 10, -4 },
              { 96919, 10, -4 },
              { 79598, 10, -4 },
              { 96919, 10, -4 },
              { 88258, 10, -4 },
              { 2866, 10, -3 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 41306, 10, -4 },
              { 33335, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 74379, 10, -4 },
              { 53797, 10, -4 },
              { 45804, 10, -4 },
              { 74229, 10, -4 },
              { 102288, 10, -4 },
              { 88258, 10, -4 }
            },
            y {
              { -3787, 10, -4 },
              { -13478, 10, -4 },
              { -15149, 10, -4 },
              { 23875, 10, -4 },
              { 426, 10, -3 },
              { 29256, 10, -4 },
              { -5431, 10, -4 },
              { -74, 10, -3 },
              { 926, 10, -3 },
              { -574, 10, -3 },
              { 1426, 10, -3 },
              { 926, 10, -3 },
              { -74, 10, -3 },
              { -574, 10, -3 },
              { 12307, 10, -4 },
              { 426, 10, -3 },
              { 21813, 10, -4 },
              { -44, 10, -2 },
              { -15149, 10, -4 },
              { -20149, 10, -4 },
              { -20149, 10, -4 },
              { -30149, 10, -4 },
              { -30149, 10, -4 },
              { -35149, 10, -4 },
              { -694, 10, -3 },
              { 15086, 10, -4 },
              { 8183, 10, -4 },
              { -10489, 10, -4 },
              { -10489, 10, -4 },
              { 1901, 10, -3 },
              { 1901, 10, -3 },
              { -371, 10, -4 },
              { -884, 10, -3 },
              { -11109, 10, -4 },
              { 9629, 10, -4 },
              { 35149, 10, -4 },
              { 27977, 10, -4 },
              { -33249, 10, -4 },
              { -33249, 10, -4 },
              { -41349, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                7,
                7,
                8,
                12,
                12,
                15,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                13,
                16,
                18,
                20,
                18,
                19,
                14,
                13,
                15,
                16,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 497, 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 6
      },
      {
        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 2
      },
      {
        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 '00000371E07B21006000000000000000000000000001624000003060
0000000000005801FC00001F04100000000D0881DE0833D1B2C81008AC032572740083F0A96508
3949983D2044D88820BAE0DD9184218868800268C9671888C08E80000000000001008000010000
080200000000000000'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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7
-tetrahydrobenzothiophene-3-carboxamide"
      },
      {
        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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7
-tetrahydro-1-benzothiophene-3-carboxamide"
      },
      {
        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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7
-tetrahydro-1-benzothiophene-3-carboxamide"
      },
      {
        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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7
-tetrahydro-1-benzothiophene-3-carboxamide"
      },
      {
        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-[(4-fluoranyl-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,
6,7-tetrahydro-1-benzothiophene-3-carboxamide"
      },
      {
        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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7
-tetrahydrobenzothiophene-3-carboxamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H16FN3OS2/c1-8-5-6-9-12(7-8)23-16(13(9)15(19)2
2)21-17-20-14-10(18)3-2-4-11(14)24-17/h2-4,8H,5-7H2,1H3,(H2,19,22)(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZTMGOFZWXPCDQQ-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 { 55, 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 "361.07188265"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H16FN3OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "361.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CCC2=C(C1)SC(=C2C(=O)N)NC3=NC4=C(C=CC=C4S3)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CCC2=C(C1)SC(=C2C(=O)N)NC3=NC4=C(C=CC=C4S3)F"
      },
      {
        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 { 125, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "361.07188265"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}