PC-Compounds ::= {
  {
    id {
      id cid 68339970
    },
    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 {
        s,
        s,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        11,
        18,
        19,
        20,
        24,
        46,
        24,
        8,
        9,
        10,
        13,
        18,
        16,
        20,
        12,
        14,
        15,
        28,
        29,
        21,
        30,
        31,
        12,
        13,
        32,
        17,
        17,
        33,
        22,
        23,
        19,
        24,
        34,
        35,
        20,
        36,
        37,
        38,
        39,
        40,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 7,
        top 19,
        bottom 24,
        below 34,
        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,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 90084, 10, -4 },
              { 111798, 10, -4 },
              { 138534, 10, -4 },
              { 128353, 10, -4 },
              { 54641, 10, -4 },
              { 90084, 10, -4 },
              { 111798, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 121308, 10, -4 },
              { 71962, 10, -4 },
              { 9592, 10, -3 },
              { 121308, 10, -4 },
              { 10592, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 129399, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 71962, 10, -4 },
              { 57932, 10, -4 },
              { 120339, 10, -4 },
              { 71962, 10, -4 },
              { 122598, 10, -4 },
              { 127475, 10, -4 },
              { 66401, 10, -4 },
              { 68671, 10, -4 },
              { 60201, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14355, 10, -3 }
            },
            y {
              { 547, 10, -4 },
              { -1559, 10, -3 },
              { -69, 10, -3 },
              { 13323, 10, -4 },
              { 25, 10, -2 },
              { -15547, 10, -4 },
              { 59, 10, -3 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -175, 10, -2 },
              { -75, 10, -2 },
              { -125, 10, -2 },
              { -75, 10, -2 },
              { 175, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 3378, 10, -4 },
              { 25, 10, -2 },
              { 175, 10, -2 },
              { 125, 10, -2 },
              { -7249, 10, -4 },
              { -7249, 10, -4 },
              { 18326, 10, -4 },
              { 11423, 10, -4 },
              { 87, 10, -2 },
              { -156, 10, -2 },
              { 3624, 10, -4 },
              { -237, 10, -2 },
              { -18564, 10, -4 },
              { -11852, 10, -4 },
              { 12131, 10, -4 },
              { 206, 10, -2 },
              { 22869, 10, -4 },
              { -87, 10, -2 },
              { 156, 10, -2 },
              { -6, 10, -2 },
              { 237, 10, -2 },
              { 156, 10, -2 },
              { 2955, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                8,
                8,
                11,
                11,
                13,
                14,
                15,
                15,
                16,
                22,
                23,
                25,
                26
              },
              aid2 {
                11,
                18,
                13,
                18,
                12,
                14,
                12,
                13,
                17,
                17,
                22,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 567, 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 7
      },
      {
        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 1
      },
      {
        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 '00000371E07B30006000000000000000000000000001620000003060
0000000000005801F400001E04000800000C28C5DE04B2C9B3081208AC0324F24C0083F0A0610A
3848983DB864980A20A2E0919184600C608000E8C8071080000E00008000200001000001000040
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 "2-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihyd
rothiazole-4-carboxylic acid"
      },
      {
        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-[6-[ethyl-(phenylmethyl)amino]-1,3-benzothiazol-2-yl]-4,
5-dihydrothiazole-4-carboxylic acid"
      },
      {
        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-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihyd
ro-1,3-thiazole-4-carboxylic acid"
      },
      {
        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-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihyd
ro-1,3-thiazole-4-carboxylic acid"
      },
      {
        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-[6-[ethyl-(phenylmethyl)amino]-1,3-benzothiazol-2-yl]-4,
5-dihydro-1,3-thiazole-4-carboxylic acid"
      },
      {
        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-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-2-thiazol
ine-4-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H19N3O2S2/c1-2-23(11-13-6-4-3-5-7-13)14-8-9-15
-17(10-14)27-19(21-15)18-22-16(12-26-18)20(24)25/h3-10,16H,2,11-12H2,1H3,(H,24
,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VTGZHCZVPGCWTL-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 { 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 "397.09186920"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H19N3O2S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "397.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CC1=CC=CC=C1)C2=CC3=C(C=C2)N=C(S3)C4=NC(CS4)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CC1=CC=CC=C1)C2=CC3=C(C=C2)N=C(S3)C4=NC(CS4)C(=O)O"
      },
      {
        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 { 119, 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 "397.09186920"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}