PC-Compounds ::= {
  {
    id {
      id cid 46948421
    },
    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
      },
      element {
        cl,
        cl,
        s,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25
      },
      aid2 {
        12,
        23,
        14,
        15,
        20,
        9,
        28,
        29,
        11,
        15,
        15,
        20,
        34,
        19,
        20,
        35,
        10,
        11,
        26,
        12,
        13,
        14,
        16,
        17,
        27,
        30,
        18,
        31,
        18,
        32,
        33,
        21,
        22,
        23,
        36,
        24,
        37,
        25,
        25,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 5,
        top 10,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 106534, 10, -4 },
              { 61808, 10, -4 },
              { 76698, 10, -4 },
              { 2866, 10, -3 },
              { 47026, 10, -4 },
              { 60875, 10, -4 },
              { 74888, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 55116, 10, -4 },
              { 56808, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 84833, 10, -4 },
              { 7082, 10, -3 },
              { 9071, 10, -3 },
              { 889, 10, -2 },
              { 100656, 10, -4 },
              { 98845, 10, -4 },
              { 104723, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 2866, 10, -3 },
              { 23291, 10, -4 },
              { 56405, 10, -4 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 57231, 10, -4 },
              { 71243, 10, -4 },
              { 88189, 10, -4 },
              { 85256, 10, -4 },
              { 101367, 10, -4 },
              { 110889, 10, -4 }
            },
            y {
              { -18783, 10, -4 },
              { 13467, 10, -4 },
              { -419, 10, -4 },
              { 10332, 10, -4 },
              { -3783, 10, -4 },
              { 6162, 10, -4 },
              { 17376, 10, -4 },
              { 27557, 10, -4 },
              { -8783, 10, -4 },
              { -18783, 10, -4 },
              { -3783, 10, -4 },
              { -23783, 10, -4 },
              { -23783, 10, -4 },
              { -7851, 10, -4 },
              { 8241, 10, -4 },
              { -33783, 10, -4 },
              { -33783, 10, -4 },
              { -38783, 10, -4 },
              { 28602, 10, -4 },
              { 18422, 10, -4 },
              { 20512, 10, -4 },
              { 37738, 10, -4 },
              { 21558, 10, -4 },
              { 38783, 10, -4 },
              { 30693, 10, -4 },
              { -2583, 10, -4 },
              { -20683, 10, -4 },
              { 2417, 10, -4 },
              { -6883, 10, -4 },
              { -13915, 10, -4 },
              { -36883, 10, -4 },
              { -36883, 10, -4 },
              { -44983, 10, -4 },
              { 22392, 10, -4 },
              { 32573, 10, -4 },
              { 14848, 10, -4 },
              { 42754, 10, -4 },
              { 44447, 10, -4 },
              { 31341, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                6,
                6,
                9,
                10,
                10,
                11,
                12,
                13,
                16,
                17,
                19,
                19,
                21,
                22,
                23,
                24
              },
              aid2 {
                14,
                15,
                11,
                15,
                5,
                12,
                13,
                14,
                16,
                17,
                18,
                18,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.09.21"
        },
        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 { 458, 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 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 "2021.05.07"
        },
        value binary '00000371C07BA0004600000000000000000000000001600000003060
0000000000000001D000001E06100000000C2AC55E24B1D192C81008AC032462740082F0A9610F
39098894306688886022E1939194200868950248C8271080800E00000000020100000000000004
020000000000000000'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-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(3-chlo
rophenyl)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-[amino-(2-chlorophenyl)methyl]-2-thiazolyl]-3-(3-chlo
rophenyl)urea"
      },
      {
        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-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3
-chlorophenyl)urea"
      },
      {
        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-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3
-chlorophenyl)urea"
      },
      {
        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-[azanyl-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(
3-chlorophenyl)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-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(3-chlo
rophenyl)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/C17H14Cl2N4OS/c18-10-4-3-5-11(8-10)21-16(24)23-17
-22-14(9-25-17)15(20)12-6-1-2-7-13(12)19/h1-9,15H,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 "PNCJXFPIRXQUHP-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 { 37, 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 "392.0265376"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H14Cl2N4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.3"
      },
      {
        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)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N)Cl"
      },
      {
        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)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N)Cl"
      },
      {
        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 "392.0265376"
      }
    },
    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
    }
  }
}