PC-Compounds ::= {
  {
    id {
      id cid 57394349
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53
      },
      element {
        cl,
        s,
        o,
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        21,
        24,
        17,
        23,
        49,
        23,
        11,
        12,
        14,
        13,
        17,
        41,
        22,
        24,
        10,
        11,
        13,
        32,
        12,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        15,
        16,
        18,
        42,
        19,
        43,
        21,
        20,
        23,
        20,
        44,
        45,
        22,
        25,
        26,
        46,
        47,
        48,
        27,
        28,
        29,
        50,
        30,
        51,
        31,
        52,
        31,
        53
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 13,
        below 32,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 55686, 10, -4 },
              { 7948, 10, -3 },
              { 39526, 10, -4 },
              { 30866, 10, -4 },
              { 56847, 10, -4 },
              { 63657, 10, -4 },
              { 63776, 10, -4 },
              { 61847, 10, -4 },
              { 51847, 10, -4 },
              { 64937, 10, -4 },
              { 48757, 10, -4 },
              { 67725, 10, -4 },
              { 56847, 10, -4 },
              { 48187, 10, -4 },
              { 65507, 10, -4 },
              { 69535, 10, -4 },
              { 48187, 10, -4 },
              { 65507, 10, -4 },
              { 56847, 10, -4 },
              { 65468, 10, -4 },
              { 70468, 10, -4 },
              { 39526, 10, -4 },
              { 54641, 10, -4 },
              { 80413, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 59032, 10, -4 },
              { 52495, 10, -4 },
              { 45782, 10, -4 },
              { 68037, 10, -4 },
              { 70601, 10, -4 },
              { 43093, 10, -4 },
              { 45657, 10, -4 },
              { 72032, 10, -4 },
              { 72865, 10, -4 },
              { 57491, 10, -4 },
              { 42817, 10, -4 },
              { 70876, 10, -4 },
              { 70876, 10, -4 },
              { 56847, 10, -4 },
              { 81061, 10, -4 },
              { 86579, 10, -4 },
              { 79765, 10, -4 },
              { 34157, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 3732, 10, -3 }
            },
            y {
              { 62482, 10, -4 },
              { 32537, 10, -4 },
              { 20277, 10, -4 },
              { -59382, 10, -4 },
              { -44382, 10, -4 },
              { -19382, 10, -4 },
              { 13232, 10, -4 },
              { 46549, 10, -4 },
              { -3994, 10, -4 },
              { -3994, 10, -4 },
              { -13504, 10, -4 },
              { -13504, 10, -4 },
              { 4097, 10, -4 },
              { -29382, 10, -4 },
              { -34382, 10, -4 },
              { -34382, 10, -4 },
              { 21322, 10, -4 },
              { -44382, 10, -4 },
              { -44382, 10, -4 },
              { -49382, 10, -4 },
              { 30458, 10, -4 },
              { 39118, 10, -4 },
              { -49382, 10, -4 },
              { 42482, 10, -4 },
              { 40163, 10, -4 },
              { 47482, 10, -4 },
              { 42482, 10, -4 },
              { 57482, 10, -4 },
              { 47482, 10, -4 },
              { 62482, 10, -4 },
              { 57482, 10, -4 },
              { 1531, 10, -4 },
              { 2172, 10, -4 },
              { -2705, 10, -4 },
              { -18874, 10, -4 },
              { -10982, 10, -4 },
              { -10982, 10, -4 },
              { -18874, 10, -4 },
              { -363, 10, -4 },
              { 7564, 10, -4 },
              { 1388, 10, -3 },
              { -31282, 10, -4 },
              { -31282, 10, -4 },
              { -47482, 10, -4 },
              { -55582, 10, -4 },
              { 33997, 10, -4 },
              { 40811, 10, -4 },
              { 46329, 10, -4 },
              { -62482, 10, -4 },
              { 36282, 10, -4 },
              { 60582, 10, -4 },
              { 44382, 10, -4 },
              { 68682, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                8,
                8,
                9,
                14,
                14,
                15,
                16,
                18,
                19,
                21,
                26,
                26,
                27,
                28,
                29,
                30
              },
              aid2 {
                21,
                24,
                22,
                24,
                13,
                15,
                16,
                18,
                19,
                20,
                20,
                22,
                27,
                28,
                29,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 646, 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 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 '00000371E07B3000440000000000000000000000000162C000003060
0000000000000001D000001E06100800000D0AC1DE2432C993C81208AC0325F25C0082F0A0650F
380898B5386ED80826BAE1D79184718864D601E8D9C7BCC8208E04000040000000000800008000
000000000000000000'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 "3-[3-[[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]am
ino]methyl]pyrrolidin-1-yl]benzoic 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 "3-[3-[[[[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-oxomethy
l]amino]methyl]-1-pyrrolidinyl]benzoic 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 "3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbony
l]amino]methyl]pyrrolidin-1-yl]benzoic 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 "3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbony
l]amino]methyl]pyrrolidin-1-yl]benzoic 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 "3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbo
nylamino]methyl]pyrrolidin-1-yl]benzoic 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 "3-[3-[[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]am
ino]methyl]pyrrolidino]benzoic 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/C23H22ClN3O3S/c1-14-20(31-22(26-14)16-5-7-18(24)8
-6-16)21(28)25-12-15-9-10-27(13-15)19-4-2-3-17(11-19)23(29)30/h2-8,11,15H,9-10
,12-13H2,1H3,(H,25,28)(H,29,30)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XFLILJZIWPNEBO-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 { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "455.1070404"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H22ClN3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "456.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)NCC3CCN(C3)C4=CC=CC(=C4)
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 "CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)NCC3CCN(C3)C4=CC=CC(=C4)
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 { 111, 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 "455.1070404"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}