PC-Compounds ::= {
  {
    id {
      id cid 56588728
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        26,
        13,
        15,
        27,
        15,
        21,
        28,
        10,
        12,
        13,
        8,
        13,
        30,
        9,
        11,
        29,
        10,
        15,
        14,
        17,
        18,
        16,
        31,
        32,
        33,
        34,
        35,
        22,
        23,
        19,
        36,
        20,
        37,
        21,
        38,
        21,
        39,
        24,
        40,
        25,
        41,
        26,
        42,
        26,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 11,
        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,
          49
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 3422, 10, -3 },
              { 31951, 10, -4 },
              { 4042, 10, -3 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 66401, 10, -4 },
              { 68671, 10, -4 },
              { 60201, 10, -4 }
            },
            y {
              { -475, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 425, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { 125, 10, -2 },
              { -275, 10, -2 },
              { -125, 10, -2 },
              { -175, 10, -2 },
              { 25, 10, -2 },
              { -325, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 275, 10, -2 },
              { 325, 10, -2 },
              { -425, 10, -2 },
              { -275, 10, -2 },
              { -475, 10, -2 },
              { -325, 10, -2 },
              { -425, 10, -2 },
              { 25, 10, -2 },
              { 475, 10, -2 },
              { 56, 10, -2 },
              { 6, 10, -2 },
              { -33326, 10, -4 },
              { -26423, 10, -4 },
              { -12131, 10, -4 },
              { -206, 10, -2 },
              { -22869, 10, -4 },
              { 144, 10, -2 },
              { 144, 10, -2 },
              { 306, 10, -2 },
              { 306, 10, -2 },
              { -456, 10, -2 },
              { -213, 10, -2 },
              { -537, 10, -2 },
              { -294, 10, -2 },
              { 7869, 10, -4 },
              { 56, 10, -2 },
              { -2869, 10, -4 },
              { 42131, 10, -4 },
              { 506, 10, -2 },
              { 52869, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                11,
                11,
                16,
                16,
                17,
                18,
                19,
                20,
                22,
                23,
                24,
                25
              },
              aid2 {
                11,
                17,
                18,
                22,
                23,
                19,
                20,
                21,
                21,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 611, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07B30004400000000000000000000000000000000003060
80000000000000014000001E06100000000C2EC19826330E83C004008C0224D248008208002025
090888810E0EC88C263A85B31B8430286EC01388A94798D8A38E24000000000000004800000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-thioxo-1,6-dihydrop
yrimidine-5-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-
sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-d
ihydropyrimidine-5-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-d
ihydropyrimidine-5-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-d
ihydropyrimidine-5-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(4-chlorobenzyl)-6-(4-methoxyphenyl)-4-methyl-2-thioxo-1
,6-dihydropyrimidine-5-carboxylic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H21ClN2O3S/c1-13-18(20(25)27-3)19(15-6-10-17(2
6-2)11-7-15)23-21(28)24(13)12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H,23,2
8)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DWVNHKIEPWPGBH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 39, 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 "416.0961414"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H21ClN2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "416.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C(NC(=S)N1CC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)C(=O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C(NC(=S)N1CC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)C(=O)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 829, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "416.0961414"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}