PC-Compounds ::= {
  {
    id {
      id cid 53393842
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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      },
      element {
        s,
        o,
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        o,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
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        h,
        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        20,
        21,
        15,
        26,
        29,
        27,
        30,
        9,
        11,
        15,
        18,
        21,
        21,
        22,
        46,
        9,
        10,
        31,
        32,
        33,
        34,
        11,
        12,
        13,
        14,
        35,
        16,
        36,
        16,
        18,
        17,
        37,
        19,
        38,
        39,
        20,
        40,
        41,
        42,
        43,
        23,
        44,
        45,
        24,
        25,
        27,
        47,
        26,
        48,
        28,
        28,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
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        single,
        single,
        single,
        single,
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        single,
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        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
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          5,
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          8,
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          11,
          12,
          13,
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          39,
          40,
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          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 61105, 10, -4 },
              { 108803, 10, -4 },
              { 24067, 10, -4 },
              { 55714, 10, -4 },
              { 112375, 10, -4 },
              { 75887, 10, -4 },
              { 62038, 10, -4 },
              { 112375, 10, -4 },
              { 118211, 10, -4 },
              { 102913, 10, -4 },
              { 102913, 10, -4 },
              { 94252, 10, -4 },
              { 94252, 10, -4 },
              { 85592, 10, -4 },
              { 115481, 10, -4 },
              { 85592, 10, -4 },
              { 125267, 10, -4 },
              { 76932, 10, -4 },
              { 128373, 10, -4 },
              { 67796, 10, -4 },
              { 66105, 10, -4 },
              { 52092, 10, -4 },
              { 48025, 10, -4 },
              { 53903, 10, -4 },
              { 3808, 10, -3 },
              { 34013, 10, -4 },
              { 49836, 10, -4 },
              { 3989, 10, -3 },
              { 2, 10, 0 },
              { 51646, 10, -4 },
              { 117749, 10, -4 },
              { 109865, 10, -4 },
              { 12282, 10, -3 },
              { 12282, 10, -3 },
              { 94252, 10, -4 },
              { 94252, 10, -4 },
              { 80223, 10, -4 },
              { 131405, 10, -4 },
              { 125472, 10, -4 },
              { 12248, 10, -3 },
              { 130299, 10, -4 },
              { 134266, 10, -4 },
              { 66507, 10, -4 },
              { 46077, 10, -4 },
              { 52525, 10, -4 },
              { 65682, 10, -4 },
              { 60069, 10, -4 },
              { 34436, 10, -4 },
              { 37369, 10, -4 },
              { 25664, 10, -4 },
              { 17478, 10, -4 },
              { 14336, 10, -4 },
              { 5731, 10, -3 },
              { 49124, 10, -4 },
              { 45982, 10, -4 }
            },
            y {
              { -9972, 10, -4 },
              { -48332, 10, -4 },
              { 29231, 10, -4 },
              { 4332, 10, -3 },
              { -31383, 10, -4 },
              { -3391, 10, -4 },
              { 7824, 10, -4 },
              { -15289, 10, -4 },
              { -23336, 10, -4 },
              { -18336, 10, -4 },
              { -28336, 10, -4 },
              { -13336, 10, -4 },
              { -33336, 10, -4 },
              { -18336, 10, -4 },
              { -40888, 10, -4 },
              { -28336, 10, -4 },
              { -42951, 10, -4 },
              { -13336, 10, -4 },
              { -52456, 10, -4 },
              { -17403, 10, -4 },
              { -1312, 10, -4 },
              { 8869, 10, -4 },
              { 18005, 10, -4 },
              { 26095, 10, -4 },
              { 1905, 10, -3 },
              { 28185, 10, -4 },
              { 3523, 10, -3 },
              { 36276, 10, -4 },
              { 38366, 10, -4 },
              { 52456, 10, -4 },
              { -12196, 10, -4 },
              { -962, 10, -3 },
              { -27483, 10, -4 },
              { -19189, 10, -4 },
              { -7136, 10, -4 },
              { -39536, 10, -4 },
              { -31436, 10, -4 },
              { -42077, 10, -4 },
              { -36754, 10, -4 },
              { -54382, 10, -4 },
              { -58349, 10, -4 },
              { -5053, 10, -3 },
              { -23468, 10, -4 },
              { 7369, 10, -4 },
              { 2684, 10, -4 },
              { 1284, 10, -3 },
              { 25447, 10, -4 },
              { 14034, 10, -4 },
              { 4194, 10, -3 },
              { 40888, 10, -4 },
              { 4403, 10, -3 },
              { 35844, 10, -4 },
              { 54978, 10, -4 },
              { 5812, 10, -3 },
              { 49934, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                10,
                10,
                11,
                12,
                13,
                14,
                18,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                20,
                21,
                18,
                21,
                11,
                12,
                13,
                14,
                16,
                16,
                20,
                24,
                25,
                27,
                26,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 568, 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 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 7
      },
      {
        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 '00000371E07B3000400000000000000000000000000162C000003060
0000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9612A
390988B53E6C988C27A2E4B99B8430286DC617C8E827B0E0DC0E08000308000200001000061000
040000000000000000'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 "1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]thiazol-4-yl]ind
olin-1-yl]propan-1-one"
      },
      {
        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 "1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-4-thiazolyl]-2,
3-dihydroindol-1-yl]-1-propanone"
      },
      {
        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 "1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-y
l]-2,3-dihydroindol-1-yl]propan-1-one"
      },
      {
        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 "1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-y
l]-2,3-dihydroindol-1-yl]propan-1-one"
      },
      {
        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 "1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-y
l]-2,3-dihydroindol-1-yl]propan-1-one"
      },
      {
        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 "1-[5-[2-[(3,5-dimethoxybenzyl)amino]thiazol-4-yl]indolin-1
-yl]propan-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H25N3O3S/c1-4-22(27)26-8-7-17-11-16(5-6-21(17)
26)20-14-30-23(25-20)24-13-15-9-18(28-2)12-19(10-15)29-3/h5-6,9-12,14H,4,7-8,1
3H2,1-3H3,(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 "JVRVXVSJFKRKNT-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 { 42, 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 "423.16166284"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H25N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "423.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NCC4=CC(=CC(=C4)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NCC4=CC(=CC(=C4)OC)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 { 919, 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 "423.16166284"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}