PC-Compounds ::= {
  {
    id {
      id cid 49791061
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        16,
        16,
        17,
        17,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        18,
        14,
        15,
        19,
        8,
        29,
        30,
        11,
        15,
        15,
        19,
        36,
        19,
        20,
        37,
        9,
        11,
        26,
        10,
        27,
        28,
        12,
        13,
        14,
        16,
        31,
        17,
        32,
        33,
        18,
        34,
        18,
        35,
        21,
        22,
        23,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        42
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 11,
        below 26,
        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
        },
        conformers {
          {
            x {
              { 30194, 10, -4 },
              { 43854, 10, -4 },
              { 41989, 10, -4 },
              { 47515, 10, -4 },
              { 30764, 10, -4 },
              { 27976, 10, -4 },
              { 26166, 10, -4 },
              { 38854, 10, -4 },
              { 30194, 10, -4 },
              { 30194, 10, -4 },
              { 38854, 10, -4 },
              { 21534, 10, -4 },
              { 38854, 10, -4 },
              { 46944, 10, -4 },
              { 33854, 10, -4 },
              { 21534, 10, -4 },
              { 38854, 10, -4 },
              { 30194, 10, -4 },
              { 32044, 10, -4 },
              { 30233, 10, -4 },
              { 24356, 10, -4 },
              { 40179, 10, -4 },
              { 28423, 10, -4 },
              { 44246, 10, -4 },
              { 38368, 10, -4 },
              { 38854, 10, -4 },
              { 28074, 10, -4 },
              { 24088, 10, -4 },
              { 52884, 10, -4 },
              { 47515, 10, -4 },
              { 16164, 10, -4 },
              { 44224, 10, -4 },
              { 52841, 10, -4 },
              { 16164, 10, -4 },
              { 44224, 10, -4 },
              { 2181, 10, -3 },
              { 2, 10, 0 },
              { 1819, 10, -3 },
              { 43823, 10, -4 },
              { 24779, 10, -4 },
              { 50412, 10, -4 },
              { 4089, 10, -3 }
            },
            y {
              { -61555, 10, -4 },
              { 8833, 10, -4 },
              { 27104, 10, -4 },
              { -21555, 10, -4 },
              { -677, 10, -4 },
              { 16923, 10, -4 },
              { 34149, 10, -4 },
              { -16555, 10, -4 },
              { -21555, 10, -4 },
              { -31555, 10, -4 },
              { -6555, 10, -4 },
              { -36555, 10, -4 },
              { -36555, 10, -4 },
              { -677, 10, -4 },
              { 8833, 10, -4 },
              { -46555, 10, -4 },
              { -46555, 10, -4 },
              { -51555, 10, -4 },
              { 26059, 10, -4 },
              { 43284, 10, -4 },
              { 51374, 10, -4 },
              { 4433, 10, -3 },
              { 6051, 10, -3 },
              { 53465, 10, -4 },
              { 61555, 10, -4 },
              { -22755, 10, -4 },
              { -15729, 10, -4 },
              { -22632, 10, -4 },
              { -18455, 10, -4 },
              { -27755, 10, -4 },
              { -33455, 10, -4 },
              { -33455, 10, -4 },
              { -2593, 10, -4 },
              { -49655, 10, -4 },
              { -49655, 10, -4 },
              { 16275, 10, -4 },
              { 33501, 10, -4 },
              { 50726, 10, -4 },
              { 39314, 10, -4 },
              { 65526, 10, -4 },
              { 54113, 10, -4 },
              { 67219, 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,
                5,
                5,
                8,
                10,
                10,
                11,
                12,
                13,
                16,
                17,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                14,
                15,
                11,
                15,
                4,
                12,
                13,
                14,
                16,
                17,
                18,
                18,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 427, 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 4
      },
      {
        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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07BA0004400000000000000000000000001600000003060
0000000000000001D000001E06100000000C2AC55E24B1D192C81008AC032462740082F0A9610F
39098894306688886022E1939194200868950248C8271080800E04000000000000000800000000
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 "1-[4-[1-amino-2-(4-chlorophenyl)ethyl]thiazol-2-yl]-3-phen
yl-urea"
      },
      {
        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-[4-[1-amino-2-(4-chlorophenyl)ethyl]-2-thiazolyl]-3-phen
ylurea"
      },
      {
        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-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3
-phenylurea"
      },
      {
        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-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3
-phenylurea"
      },
      {
        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-[4-[1-azanyl-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-
3-phenyl-urea"
      },
      {
        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-[4-[1-amino-2-(4-chlorophenyl)ethyl]thiazol-2-yl]-3-phen
yl-urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H17ClN4OS/c19-13-8-6-12(7-9-13)10-15(20)16-11-
25-18(22-16)23-17(24)21-14-4-2-1-3-5-14/h1-9,11,15H,10,20H2,(H2,21,22,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SHLFHGPJSLTUOV-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 { 34, 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 "372.0811600"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H17ClN4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "372.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)Cl)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)Cl)N"
      },
      {
        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 { 108, 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 "372.0811600"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}