PC-Compounds ::= {
  {
    id {
      id cid 897193
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        17,
        9,
        12,
        16,
        8,
        9,
        9,
        16,
        26,
        13,
        16,
        29,
        8,
        10,
        11,
        12,
        14,
        23,
        15,
        24,
        25,
        18,
        19,
        17,
        27,
        17,
        28,
        20,
        30,
        21,
        31,
        22,
        32,
        22,
        33,
        34
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2366, 10, -3 },
              { 25526, 10, -4 },
              { 3675, 10, -3 },
              { 39538, 10, -4 },
              { 41349, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 3366, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2057, 10, -3 },
              { 37281, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 35471, 10, -4 },
              { 2866, 10, -3 },
              { 43159, 10, -4 },
              { 27336, 10, -4 },
              { 39092, 10, -4 },
              { 23269, 10, -4 },
              { 29146, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 14674, 10, -4 },
              { 45704, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 47515, 10, -4 },
              { 49325, 10, -4 },
              { 23692, 10, -4 },
              { 42736, 10, -4 },
              { 17103, 10, -4 },
              { 26625, 10, -4 }
            },
            y {
              { -54055, 10, -4 },
              { 1333, 10, -4 },
              { 19604, 10, -4 },
              { -8177, 10, -4 },
              { 9423, 10, -4 },
              { 26649, 10, -4 },
              { -24055, 10, -4 },
              { -14055, 10, -4 },
              { 1333, 10, -4 },
              { -29055, 10, -4 },
              { -29055, 10, -4 },
              { -8177, 10, -4 },
              { 35784, 10, -4 },
              { -39055, 10, -4 },
              { -39055, 10, -4 },
              { 18559, 10, -4 },
              { -44055, 10, -4 },
              { 43874, 10, -4 },
              { 3683, 10, -3 },
              { 5301, 10, -3 },
              { 45965, 10, -4 },
              { 54055, 10, -4 },
              { -25955, 10, -4 },
              { -25955, 10, -4 },
              { -10093, 10, -4 },
              { 8775, 10, -4 },
              { -42155, 10, -4 },
              { -42155, 10, -4 },
              { 26001, 10, -4 },
              { 43226, 10, -4 },
              { 31814, 10, -4 },
              { 58026, 10, -4 },
              { 46613, 10, -4 },
              { 59719, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                7,
                7,
                8,
                10,
                11,
                13,
                13,
                14,
                15,
                18,
                19,
                20,
                21
              },
              aid2 {
                9,
                12,
                8,
                9,
                10,
                11,
                12,
                14,
                15,
                18,
                19,
                17,
                17,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 37, 10, 1 }
      },
      {
        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 3
      },
      {
        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 2
      },
      {
        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 3
      },
      {
        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 '00000371C07B20004400000000000000000000000001600000003060
0000000000000001D000001E06100000000C0A855E20B1D192C81008AC032462740082F0A9610F
390988343066988820A2E1939184200868950248C8271080800E04000000000000000800000000
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 "1-[4-(4-chlorophenyl)thiazol-2-yl]-3-phenyl-urea"
      },
      {
        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 "1-[4-(4-chlorophenyl)-2-thiazolyl]-3-phenylurea"
      },
      {
        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 "1-[4-(4-chlorophenyl)-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 "2021.10.14"
        },
        value sval "1-[4-(4-chlorophenyl)-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 "2021.10.14"
        },
        value sval "1-[4-(4-chlorophenyl)-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 "2021.10.14"
        },
        value sval "1-[4-(4-chlorophenyl)thiazol-2-yl]-3-phenyl-urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H12ClN3OS/c17-12-8-6-11(7-9-12)14-10-22-16(19-
14)20-15(21)18-13-4-2-1-3-5-13/h1-10H,(H2,18,19,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FUKVIPWUDGTFMX-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 { 41, 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 "329.0389609"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H12ClN3OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 823, 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 "329.0389609"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}