PC-Compounds ::= {
  {
    id {
      id cid 27899442
    },
    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,
        47
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        20,
        24,
        13,
        21,
        26,
        22,
        27,
        8,
        10,
        13,
        17,
        24,
        8,
        9,
        28,
        29,
        30,
        31,
        10,
        11,
        12,
        14,
        32,
        15,
        33,
        16,
        15,
        17,
        34,
        18,
        19,
        20,
        22,
        35,
        21,
        36,
        37,
        23,
        23,
        38,
        25,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          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,
          47
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 67698, 10, -4 },
              { 107303, 10, -4 },
              { 10016, 10, -3 },
              { 7127, 10, -3 },
              { 34782, 10, -4 },
              { 7127, 10, -3 },
              { 77106, 10, -4 },
              { 61808, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 53147, 10, -4 },
              { 74376, 10, -4 },
              { 44487, 10, -4 },
              { 44487, 10, -4 },
              { 84161, 10, -4 },
              { 35827, 10, -4 },
              { 87268, 10, -4 },
              { 9084, 10, -3 },
              { 26691, 10, -4 },
              { 100625, 10, -4 },
              { 97053, 10, -4 },
              { 103732, 10, -4 },
              { 25, 10, -1 },
              { 20933, 10, -4 },
              { 117088, 10, -4 },
              { 109945, 10, -4 },
              { 76644, 10, -4 },
              { 68759, 10, -4 },
              { 81714, 10, -4 },
              { 81714, 10, -4 },
              { 53147, 10, -4 },
              { 53147, 10, -4 },
              { 39118, 10, -4 },
              { 83127, 10, -4 },
              { 88914, 10, -4 },
              { 25402, 10, -4 },
              { 109798, 10, -4 },
              { 26597, 10, -4 },
              { 18411, 10, -4 },
              { 15269, 10, -4 },
              { 11581, 10, -3 },
              { 123155, 10, -4 },
              { 118367, 10, -4 },
              { 108666, 10, -4 },
              { 116011, 10, -4 },
              { 111223, 10, -4 }
            },
            y {
              { 19159, 10, -4 },
              { -19201, 10, -4 },
              { -996, 10, -4 },
              { -34892, 10, -4 },
              { -2252, 10, -4 },
              { 2574, 10, -3 },
              { 13842, 10, -4 },
              { 5795, 10, -4 },
              { 10795, 10, -4 },
              { 795, 10, -4 },
              { 15795, 10, -4 },
              { -4205, 10, -4 },
              { -11758, 10, -4 },
              { 10795, 10, -4 },
              { 795, 10, -4 },
              { -1382, 10, -3 },
              { 15795, 10, -4 },
              { -23325, 10, -4 },
              { -6377, 10, -4 },
              { 11728, 10, -4 },
              { -8439, 10, -4 },
              { -25387, 10, -4 },
              { -17944, 10, -4 },
              { 27819, 10, -4 },
              { 36955, 10, -4 },
              { -3058, 10, -4 },
              { -36955, 10, -4 },
              { 16934, 10, -4 },
              { 19511, 10, -4 },
              { 1648, 10, -4 },
              { 9942, 10, -4 },
              { 21995, 10, -4 },
              { -10405, 10, -4 },
              { -2305, 10, -4 },
              { -2794, 10, -3 },
              { -484, 10, -4 },
              { 5663, 10, -4 },
              { -19223, 10, -4 },
              { 39476, 10, -4 },
              { 42619, 10, -4 },
              { 34433, 10, -4 },
              { -9125, 10, -4 },
              { -4337, 10, -4 },
              { 3009, 10, -4 },
              { -43021, 10, -4 },
              { -38233, 10, -4 },
              { -30888, 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,
                9,
                9,
                10,
                11,
                12,
                14,
                16,
                16,
                17,
                18,
                19,
                21,
                22
              },
              aid2 {
                20,
                24,
                17,
                24,
                10,
                11,
                12,
                14,
                15,
                15,
                18,
                19,
                20,
                22,
                21,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 522, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 4
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07B3000400000000000000000000000000162C000003060
0000000000005801D000001E04000000000C0CC5DE06B2C793081408AC032572540082F8A0652A
380888353E6CD80C27B2E4B59B84312865C615E8E987BAE8DC8E08000308000200001000061000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(3,5-dimethoxyphenyl)-[5-(2-methylthiazol-4-yl)indolin-1-y
l]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(3,5-dimethoxyphenyl)-[5-(2-methyl-4-thiazolyl)-2,3-dihydr
oindol-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-d
ihydroindol-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-d
ihydroindol-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-d
ihydroindol-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(3,5-dimethoxyphenyl)-[5-(2-methylthiazol-4-yl)indolin-1-y
l]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H20N2O3S/c1-13-22-19(12-27-13)14-4-5-20-15(8-1
4)6-7-23(20)21(24)16-9-17(25-2)11-18(10-16)26-3/h4-5,8-12H,6-7H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OTOHFVOYCOUKRE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.11946368"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H20N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)C4=CC(=CC(=C4)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)C4=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 "2021.10.14"
        },
        value fval { 799, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.11946368"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}