PC-Compounds ::= {
  {
    id {
      id cid 58910667
    },
    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
      },
      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,
        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,
        7,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        10,
        18,
        19,
        25,
        22,
        23,
        22,
        9,
        10,
        26,
        8,
        10,
        8,
        11,
        15,
        18,
        13,
        14,
        19,
        27,
        16,
        17,
        22,
        16,
        28,
        17,
        29,
        20,
        30,
        31,
        32,
        33,
        21,
        21,
        34,
        35,
        24,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          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
        },
        conformers {
          {
            x {
              { 55116, 10, -4 },
              { 84833, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 47026, 10, -4 },
              { 60875, 10, -4 },
              { 56808, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 7082, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 54997, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 61808, 10, -4 },
              { 74888, 10, -4 },
              { 59064, 10, -4 },
              { 6901, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 889, 10, -2 },
              { 31951, 10, -4 },
              { 74464, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 48831, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 67974, 10, -4 },
              { 5542, 10, -3 },
              { 71531, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 94564, 10, -4 },
              { 91422, 10, -4 },
              { 83236, 10, -4 }
            },
            y {
              { 7672, 10, -4 },
              { 44125, 10, -4 },
              { -38261, 10, -4 },
              { -38261, 10, -4 },
              { 6739, 10, -4 },
              { 21685, 10, -4 },
              { 32899, 10, -4 },
              { 23764, 10, -4 },
              { -3261, 10, -4 },
              { 11739, 10, -4 },
              { 33944, 10, -4 },
              { -23261, 10, -4 },
              { -8261, 10, -4 },
              { -8261, 10, -4 },
              { 40989, 10, -4 },
              { -18261, 10, -4 },
              { -18261, 10, -4 },
              { 15103, 10, -4 },
              { 4308, 10, -3 },
              { 50125, 10, -4 },
              { 5117, 10, -3 },
              { -33261, 10, -4 },
              { -48261, 10, -4 },
              { -53261, 10, -4 },
              { 53261, 10, -4 },
              { 9839, 10, -4 },
              { 28928, 10, -4 },
              { -5161, 10, -4 },
              { -5161, 10, -4 },
              { 40341, 10, -4 },
              { -21361, 10, -4 },
              { -21361, 10, -4 },
              { 14455, 10, -4 },
              { 55141, 10, -4 },
              { 56834, 10, -4 },
              { -54087, 10, -4 },
              { -47184, 10, -4 },
              { -47891, 10, -4 },
              { -56361, 10, -4 },
              { -5863, 10, -3 },
              { 50739, 10, -4 },
              { 58925, 10, -4 },
              { 55782, 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,
                7,
                7,
                8,
                9,
                9,
                11,
                12,
                12,
                13,
                14,
                15,
                19,
                20
              },
              aid2 {
                10,
                18,
                8,
                10,
                11,
                15,
                18,
                13,
                14,
                19,
                16,
                17,
                16,
                17,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 429, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07B30004000000000000000000000000001600000003060
0000000000000001D000001E04100000000C0CA5DE02B3DF92C81408AC0324F26C0082F8A9652A
39098835366CD88C26B2E4BD9B8631286CD01348E9A7B8D9B39E08000100000000001000020000
000000000000000000'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 "ethyl 4-[[4-(3-methoxyphenyl)thiazol-2-yl]amino]benzoate"
      },
      {
        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 "4-[[4-(3-methoxyphenyl)-2-thiazolyl]amino]benzoic acid
 ethyl ester"
      },
      {
        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 "ethyl
 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate"
      },
      {
        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 "ethyl
 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate"
      },
      {
        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 "ethyl
 4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate"
      },
      {
        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 "4-[[4-(3-methoxyphenyl)thiazol-2-yl]amino]benzoic acid
 ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H18N2O3S/c1-3-24-18(22)13-7-9-15(10-8-13)20-19
-21-17(12-25-19)14-5-4-6-16(11-14)23-2/h4-12H,3H2,1-2H3,(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MYUXVEVEZCVRCH-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 { 47, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "354.10381361"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H18N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "354.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=CC=C3)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=CC=C3)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 { 887, 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 "354.10381361"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}