PC-Compounds ::= {
  {
    id {
      id cid 46943750
    },
    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
      },
      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,
        c,
        c,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        24,
        24,
        25,
        25,
        27
      },
      aid2 {
        20,
        22,
        23,
        26,
        10,
        42,
        43,
        17,
        26,
        44,
        14,
        23,
        23,
        26,
        47,
        9,
        11,
        12,
        28,
        15,
        16,
        13,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        20,
        21,
        22,
        18,
        36,
        19,
        37,
        18,
        19,
        38,
        39,
        24,
        25,
        40,
        41,
        27,
        45,
        27,
        46,
        48
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 4,
        top 13,
        bottom 14,
        below 29,
        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
        },
        conformers {
          {
            x {
              { 72631, 10, -4 },
              { 55116, 10, -4 },
              { 45981, 10, -4 },
              { 54997, 10, -4 },
              { 2866, 10, -3 },
              { 47026, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 60875, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 7082, 10, -3 },
              { 56808, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 76698, 10, -4 },
              { 74888, 10, -4 },
              { 61808, 10, -4 },
              { 45981, 10, -4 },
              { 86643, 10, -4 },
              { 84833, 10, -4 },
              { 3732, 10, -3 },
              { 9071, 10, -3 },
              { 2866, 10, -3 },
              { 63397, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 3422, 10, -3 },
              { 4269, 10, -3 },
              { 4042, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 71243, 10, -4 },
              { 67974, 10, -4 },
              { 57519, 10, -4 },
              { 48831, 10, -4 },
              { 23291, 10, -4 },
              { 90287, 10, -4 },
              { 87354, 10, -4 },
              { 31951, 10, -4 },
              { 96877, 10, -4 }
            },
            y {
              { 20022, 10, -4 },
              { 10976, 10, -4 },
              { -4957, 10, -4 },
              { 44293, 10, -4 },
              { -4957, 10, -4 },
              { 24988, 10, -4 },
              { 10043, 10, -4 },
              { -44957, 10, -4 },
              { -34957, 10, -4 },
              { 36203, 10, -4 },
              { -49957, 10, -4 },
              { -49957, 10, -4 },
              { 37248, 10, -4 },
              { 27067, 10, -4 },
              { -29957, 10, -4 },
              { -29957, 10, -4 },
              { -14957, 10, -4 },
              { -19957, 10, -4 },
              { -19957, 10, -4 },
              { 29158, 10, -4 },
              { 46384, 10, -4 },
              { 18407, 10, -4 },
              { 15043, 10, -4 },
              { 30203, 10, -4 },
              { 47429, 10, -4 },
              { 43, 10, -4 },
              { 39339, 10, -4 },
              { -51157, 10, -4 },
              { 41867, 10, -4 },
              { -44588, 10, -4 },
              { -53057, 10, -4 },
              { -55326, 10, -4 },
              { -55326, 10, -4 },
              { -53057, 10, -4 },
              { -44588, 10, -4 },
              { -33057, 10, -4 },
              { -33057, 10, -4 },
              { -16857, 10, -4 },
              { -16857, 10, -4 },
              { 514, 10, -2 },
              { 17759, 10, -4 },
              { 49957, 10, -4 },
              { 43645, 10, -4 },
              { -1857, 10, -4 },
              { 25187, 10, -4 },
              { 53093, 10, -4 },
              { 13143, 10, -4 },
              { 39987, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                9,
                9,
                10,
                13,
                13,
                14,
                15,
                16,
                17,
                17,
                20,
                21,
                24,
                25
              },
              aid2 {
                22,
                23,
                14,
                23,
                15,
                16,
                4,
                20,
                21,
                22,
                18,
                19,
                18,
                19,
                24,
                25,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 487, 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
0000000000000001D000001E06100000000D2AC55E24B3D192C81008AC032462740082F0A9610F
39098894306688886022E1939194200868950248C8271080C00E88000000000100001000000000
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-(4-isop
ropylphenyl)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-(4-prop
an-2-ylphenyl)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-(4
-propan-2-ylphenyl)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-(4
-propan-2-ylphenyl)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-(
4-propan-2-ylphenyl)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-p-cumen
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/C20H21ClN4OS/c1-12(2)13-7-9-14(10-8-13)23-19(26)2
5-20-24-17(11-27-20)18(22)15-5-3-4-6-16(15)21/h3-12,18H,22H2,1-2H3,(H2,23,24,2
5,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZUSNGCMKPYMDEV-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 { 42, 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 "400.1124602"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H21ClN4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "400.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)C1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)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 "400.1124602"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}