PC-Compounds ::= {
  {
    id {
      id cid 66545080
    },
    atoms {
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        3,
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        5,
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      },
      element {
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        c,
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        c,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
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        16,
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        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        12,
        13,
        24,
        29,
        22,
        30,
        31,
        8,
        10,
        34,
        12,
        14,
        31,
        53,
        54,
        9,
        32,
        33,
        19,
        20,
        15,
        16,
        12,
        17,
        18,
        14,
        21,
        25,
        17,
        35,
        18,
        36,
        37,
        38,
        22,
        39,
        26,
        40,
        23,
        41,
        24,
        27,
        28,
        26,
        27,
        42,
        43,
        44,
        45,
        46,
        47,
        31,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
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        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
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          10,
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          13,
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          31,
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          33,
          34,
          35,
          36,
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          38,
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          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 55443, 10, -4 },
              { 146279, 10, -4 },
              { 136279, 10, -4 },
              { 166279, 10, -4 },
              { 101279, 10, -4 },
              { 55443, 10, -4 },
              { 166279, 10, -4 },
              { 106279, 10, -4 },
              { 116279, 10, -4 },
              { 91279, 10, -4 },
              { 71279, 10, -4 },
              { 61279, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 121279, 10, -4 },
              { 121279, 10, -4 },
              { 3732, 10, -3 },
              { 131279, 10, -4 },
              { 2866, 10, -3 },
              { 136279, 10, -4 },
              { 3732, 10, -3 },
              { 131279, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 151279, 10, -4 },
              { 131279, 10, -4 },
              { 161279, 10, -4 },
              { 100453, 10, -4 },
              { 107356, 10, -4 },
              { 104379, 10, -4 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 73179, 10, -4 },
              { 73179, 10, -4 },
              { 118179, 10, -4 },
              { 118179, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 134379, 10, -4 },
              { 23291, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 145453, 10, -4 },
              { 152356, 10, -4 },
              { 136648, 10, -4 },
              { 128179, 10, -4 },
              { 12591, 10, -3 },
              { 172479, 10, -4 },
              { 163179, 10, -4 }
            },
            y {
              { 15062, 10, -4 },
              { -1645, 10, -4 },
              { 15675, 10, -4 },
              { -1645, 10, -4 },
              { 7015, 10, -4 },
              { -1033, 10, -4 },
              { -18966, 10, -4 },
              { -1645, 10, -4 },
              { -1645, 10, -4 },
              { 7015, 10, -4 },
              { 7015, 10, -4 },
              { 7015, 10, -4 },
              { 12015, 10, -4 },
              { 2015, 10, -4 },
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              { -1645, 10, -4 },
              { 15675, 10, -4 },
              { -1645, 10, -4 },
              { 7015, 10, -4 },
              { -10306, 10, -4 },
              { 17015, 10, -4 },
              { 7015, 10, -4 },
              { 12015, 10, -4 },
              { -1645, 10, -4 },
              { -2985, 10, -4 },
              { -10306, 10, -4 },
              { 2015, 10, -4 },
              { 17015, 10, -4 },
              { -10306, 10, -4 },
              { 24335, 10, -4 },
              { -10306, 10, -4 },
              { -3766, 10, -4 },
              { -7751, 10, -4 },
              { 12384, 10, -4 },
              { 21044, 10, -4 },
              { -7015, 10, -4 },
              { 21044, 10, -4 },
              { -7015, 10, -4 },
              { 12384, 10, -4 },
              { -15675, 10, -4 },
              { 23215, 10, -4 },
              { -9185, 10, -4 },
              { -15675, 10, -4 },
              { -1085, 10, -4 },
              { 22384, 10, -4 },
              { 20115, 10, -4 },
              { 11645, 10, -4 },
              { -12426, 10, -4 },
              { -16412, 10, -4 },
              { 27435, 10, -4 },
              { 29705, 10, -4 },
              { 21235, 10, -4 },
              { -18966, 10, -4 },
              { -24335, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
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                6,
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                9,
                10,
                10,
                11,
                11,
                13,
                13,
                14,
                15,
                16,
                19,
                20,
                21,
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              },
              aid2 {
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                12,
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                15,
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                14,
                21,
                25,
                17,
                18,
                22,
                26,
                23,
                24,
                27,
                26,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 586, 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 8
      },
      {
        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 '00000371E07B30004000000000000000000000000001600000003060
C000000000005801F400001E04100000000C0CE1DE0632C7B2C81408AC032572540283F8A0612A
384898BC7EEC980F26A2E4B19F87382AE4D011EAE807B0D0120E28000180000041005000030000
008200000000000000'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-[2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino
]methyl]phenoxy]acetamide"
      },
      {
        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-[2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino
]methyl]phenoxy]acetamide"
      },
      {
        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-[2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino
]methyl]phenoxy]acetamide"
      },
      {
        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-[2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino
]methyl]phenoxy]acetamide"
      },
      {
        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-[2-methoxy-4-[[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl
]amino]methyl]phenoxy]ethanamide"
      },
      {
        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-[2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino
]methyl]phenoxy]acetamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H23N3O3S/c1-15-3-9-19-22(11-15)31-24(27-19)17-
5-7-18(8-6-17)26-13-16-4-10-20(21(12-16)29-2)30-14-23(25)28/h3-12,26H,13-14H2,
1-2H3,(H2,25,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KFQUOMWHKGCLRI-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 { 48, 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 "433.14601278"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H23N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "433.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCC4=CC(=C(C=C4)OCC(=O)
N)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCC4=CC(=C(C=C4)OCC(=O)
N)OC"
      },
      {
        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 { 115, 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 "433.14601278"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}