PC-Compounds ::= {
  {
    id {
      id cid 49786793
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      element {
        s,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        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,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        17,
        19,
        23,
        33,
        25,
        8,
        39,
        40,
        11,
        19,
        16,
        25,
        47,
        19,
        25,
        49,
        9,
        11,
        34,
        10,
        35,
        36,
        14,
        15,
        17,
        13,
        16,
        22,
        18,
        37,
        38,
        20,
        41,
        21,
        42,
        24,
        43,
        27,
        28,
        23,
        44,
        23,
        45,
        26,
        46,
        29,
        48,
        29,
        50,
        30,
        51,
        31,
        52,
        53,
        32,
        54,
        32,
        55,
        56,
        57,
        58,
        59
      },
      order {
        single,
        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,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 11,
        below 34,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { 81667, 10, -4 },
              { 152052, 10, -4 },
              { 80622, 10, -4 },
              { 110461, 10, -4 },
              { 89757, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 106394, 10, -4 },
              { 112272, 10, -4 },
              { 122217, 10, -4 },
              { 96448, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 128095, 10, -4 },
              { 126284, 10, -4 },
              { 63301, 10, -4 },
              { 91448, 10, -4 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 13804, 10, -3 },
              { 136229, 10, -4 },
              { 54641, 10, -4 },
              { 142107, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 15793, 10, -3 },
              { 11256, 10, -3 },
              { 113981, 10, -4 },
              { 106699, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 106817, 10, -4 },
              { 116627, 10, -4 },
              { 125573, 10, -4 },
              { 12264, 10, -3 },
              { 9397, 10, -3 },
              { 141684, 10, -4 },
              { 138751, 10, -4 },
              { 49272, 10, -4 },
              { 57932, 10, -4 },
              { 77331, 10, -4 },
              { 66592, 10, -4 },
              { 63301, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 77331, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 162946, 10, -4 },
              { 161575, 10, -4 },
              { 152914, 10, -4 }
            },
            y {
              { 26218, 10, -4 },
              { 22501, 10, -4 },
              { -3727, 10, -4 },
              { 9456, 10, -4 },
              { 12206, 10, -4 },
              { -3727, 10, -4 },
              { 11273, 10, -4 },
              { 18592, 10, -4 },
              { 26682, 10, -4 },
              { 25637, 10, -4 },
              { 19637, 10, -4 },
              { -18727, 10, -4 },
              { -13727, 10, -4 },
              { 33727, 10, -4 },
              { 16501, 10, -4 },
              { -13727, 10, -4 },
              { 28297, 10, -4 },
              { -18727, 10, -4 },
              { 16273, 10, -4 },
              { 32682, 10, -4 },
              { 15456, 10, -4 },
              { -28727, 10, -4 },
              { 23546, 10, -4 },
              { -18727, 10, -4 },
              { 1273, 10, -4 },
              { -33727, 10, -4 },
              { -28727, 10, -4 },
              { -13727, 10, -4 },
              { -28727, 10, -4 },
              { -33727, 10, -4 },
              { -18727, 10, -4 },
              { -28727, 10, -4 },
              { 30591, 10, -4 },
              { 17944, 10, -4 },
              { 32642, 10, -4 },
              { 294, 10, -2 },
              { -8977, 10, -4 },
              { -8977, 10, -4 },
              { 4441, 10, -4 },
              { 8808, 10, -4 },
              { 39391, 10, -4 },
              { 11485, 10, -4 },
              { 33961, 10, -4 },
              { 37698, 10, -4 },
              { 9792, 10, -4 },
              { -31827, 10, -4 },
              { -627, 10, -4 },
              { -15627, 10, -4 },
              { 14373, 10, -4 },
              { -39927, 10, -4 },
              { -31827, 10, -4 },
              { -7527, 10, -4 },
              { -31827, 10, -4 },
              { -39927, 10, -4 },
              { -15627, 10, -4 },
              { -31827, 10, -4 },
              { 26947, 10, -4 },
              { 35607, 10, -4 },
              { 34235, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                8,
                10,
                10,
                11,
                12,
                12,
                14,
                15,
                16,
                18,
                18,
                20,
                21,
                22,
                24,
                26,
                27,
                28,
                30,
                31
              },
              aid2 {
                17,
                19,
                11,
                19,
                4,
                14,
                15,
                17,
                16,
                22,
                20,
                21,
                24,
                27,
                28,
                23,
                23,
                26,
                29,
                29,
                30,
                31,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 595, 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 5
      },
      {
        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 8
      },
      {
        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 '00000371E07BB0004000000000000000000000000001600000003060
C000000000000001D400001E04100000000C2CC5DE06B3D792C81408AC032462740082F8A9612A
39098894366C888C6622E4B19B9430286CD51348E82790C0E00E20000000000200004000000000
040000000000000000'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-methoxyphenyl)ethyl]thiazol-2-yl]-3-(2-
benzylphenyl)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-methoxyphenyl)ethyl]-2-thiazolyl]-3-[2-
(phenylmethyl)phenyl]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-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-
3-(2-benzylphenyl)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-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-
3-(2-benzylphenyl)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-[1-azanyl-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]
-3-[2-(phenylmethyl)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-methoxyphenyl)ethyl]thiazol-2-yl]-3-(2-
benzylphenyl)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/C26H26N4O2S/c1-32-21-13-11-19(12-14-21)16-22(27)2
4-17-33-26(29-24)30-25(31)28-23-10-6-5-9-20(23)15-18-7-3-2-4-8-18/h2-14,17,22H
,15-16,27H2,1H3,(H2,28,29,30,31)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SYHJZJGJSPUZSE-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 { 46, 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 "458.17764726"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C26H26N4O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "458.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)CC(C2=CSC(=N2)NC(=O)NC3=CC=CC=C3CC4=CC=CC=C
4)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)CC(C2=CSC(=N2)NC(=O)NC3=CC=CC=C3CC4=CC=CC=C
4)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 { 118, 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 "458.17764726"
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}