PC-Compounds ::= {
  {
    id {
      id cid 49792303
    },
    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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24
      },
      aid2 {
        22,
        13,
        14,
        19,
        8,
        29,
        30,
        10,
        14,
        14,
        19,
        34,
        18,
        19,
        35,
        9,
        10,
        25,
        11,
        12,
        13,
        15,
        26,
        16,
        27,
        28,
        17,
        31,
        17,
        32,
        33,
        20,
        21,
        22,
        36,
        23,
        37,
        24,
        24,
        38,
        39
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 10,
        below 25,
        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 },
              { 55686, 10, -4 },
              { 54641, 10, -4 },
              { 8448, 10, -3 },
              { 63776, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 80413, 10, -4 },
              { 86291, 10, -4 },
              { 70468, 10, -4 },
              { 96236, 10, -4 },
              { 82224, 10, -4 },
              { 65468, 10, -4 },
              { 54641, 10, -4 },
              { 102114, 10, -4 },
              { 88101, 10, -4 },
              { 98047, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 86579, 10, -4 },
              { 98758, 10, -4 },
              { 76057, 10, -4 },
              { 6799, 10, -3 },
              { 90646, 10, -4 },
              { 80836, 10, -4 },
              { 10828, 10, -3 },
              { 8558, 10, -3 },
              { 101691, 10, -4 },
              { 40611, 10, -4 },
              { 31951, 10, -4 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 3732, 10, -3 }
            },
            y {
              { -38817, 10, -4 },
              { 21128, 10, -4 },
              { -8817, 10, -4 },
              { 4366, 10, -4 },
              { 7115, 10, -4 },
              { 6183, 10, -4 },
              { -8817, 10, -4 },
              { 13502, 10, -4 },
              { 21592, 10, -4 },
              { 14547, 10, -4 },
              { 20546, 10, -4 },
              { 30727, 10, -4 },
              { 23207, 10, -4 },
              { 11183, 10, -4 },
              { 28637, 10, -4 },
              { 38817, 10, -4 },
              { 37772, 10, -4 },
              { -18817, 10, -4 },
              { -3817, 10, -4 },
              { -23817, 10, -4 },
              { -23817, 10, -4 },
              { -33817, 10, -4 },
              { -33817, 10, -4 },
              { -38817, 10, -4 },
              { 12853, 10, -4 },
              { 14882, 10, -4 },
              { 31375, 10, -4 },
              { 28871, 10, -4 },
              { 3718, 10, -4 },
              { -65, 10, -3 },
              { 27988, 10, -4 },
              { 44481, 10, -4 },
              { 42788, 10, -4 },
              { 9283, 10, -4 },
              { -5717, 10, -4 },
              { -20717, 10, -4 },
              { -20717, 10, -4 },
              { -36917, 10, -4 },
              { -45017, 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,
                9,
                9,
                10,
                11,
                12,
                15,
                16,
                18,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                13,
                14,
                10,
                14,
                4,
                11,
                12,
                13,
                15,
                16,
                17,
                17,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 421, 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 '00000371C07BA0004400000000000000000000000001600000003060
0000000000000001D000001E06100000000C2AC55E24B1D192C81008AC032462740082F0A9610F
39098894306688886022E1939194200868950248C8271080800E00000000020000000000000004
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-[amino(phenyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)
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(phenyl)methyl]-2-thiazolyl]-3-(3-chlorophenyl)
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(phenyl)methyl]-1,3-thiazol-2-yl]-3-(3-chloroph
enyl)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(phenyl)methyl]-1,3-thiazol-2-yl]-3-(3-chloroph
enyl)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(phenyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorop
henyl)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(phenyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)
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/C17H15ClN4OS/c18-12-7-4-8-13(9-12)20-16(23)22-17-
21-14(10-24-17)15(19)11-5-2-1-3-6-11/h1-10,15H,19H2,(H2,20,21,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WJKRVXRPQBODIA-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 { 31, 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 "358.0655100"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H15ClN4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "358.8"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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 "358.0655100"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}