PC-Compounds ::= {
  {
    id {
      id cid 17370797
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        14,
        14,
        14,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        12,
        13,
        17,
        16,
        25,
        15,
        21,
        24,
        16,
        13,
        17,
        29,
        15,
        19,
        20,
        17,
        18,
        32,
        11,
        12,
        14,
        13,
        16,
        15,
        26,
        27,
        28,
        21,
        30,
        31,
        33,
        34,
        35,
        36,
        37,
        38,
        22,
        23,
        39,
        24,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 45823, 10, -4 },
              { 63776, 10, -4 },
              { 32163, 10, -4 },
              { 2, 10, 0 },
              { 100398, 10, -4 },
              { 49483, 10, -4 },
              { 58424, 10, -4 },
              { 34013, 10, -4 },
              { 75366, 10, -4 },
              { 32733, 10, -4 },
              { 40823, 10, -4 },
              { 35823, 10, -4 },
              { 48913, 10, -4 },
              { 23222, 10, -4 },
              { 29945, 10, -4 },
              { 40823, 10, -4 },
              { 65855, 10, -4 },
              { 82797, 10, -4 },
              { 28135, 10, -4 },
              { 43958, 10, -4 },
              { 92308, 10, -4 },
              { 95398, 10, -4 },
              { 105398, 10, -4 },
              { 108488, 10, -4 },
              { 32163, 10, -4 },
              { 25138, 10, -4 },
              { 17326, 10, -4 },
              { 21306, 10, -4 },
              { 59713, 10, -4 },
              { 77912, 10, -4 },
              { 85708, 10, -4 },
              { 76655, 10, -4 },
              { 23119, 10, -4 },
              { 2449, 10, -3 },
              { 33151, 10, -4 },
              { 4331, 10, -3 },
              { 50124, 10, -4 },
              { 44606, 10, -4 },
              { 91754, 10, -4 },
              { 109042, 10, -4 },
              { 114385, 10, -4 },
              { 38363, 10, -4 },
              { 32163, 10, -4 },
              { 25963, 10, -4 }
            },
            y {
              { -7536, 10, -4 },
              { -11408, 10, -4 },
              { 22852, 10, -4 },
              { -14581, 10, -4 },
              { -8016, 10, -4 },
              { 22852, 10, -4 },
              { 5064, 10, -4 },
              { -24762, 10, -4 },
              { 1463, 10, -4 },
              { 1974, 10, -4 },
              { 7852, 10, -4 },
              { -7536, 10, -4 },
              { 1974, 10, -4 },
              { 5064, 10, -4 },
              { -15627, 10, -4 },
              { 17852, 10, -4 },
              { -1627, 10, -4 },
              { -5228, 10, -4 },
              { -32852, 10, -4 },
              { -25807, 10, -4 },
              { -2138, 10, -4 },
              { 7373, 10, -4 },
              { 7373, 10, -4 },
              { -2138, 10, -4 },
              { 32852, 10, -4 },
              { 10961, 10, -4 },
              { 698, 10, -3 },
              { -832, 10, -4 },
              { 11129, 10, -4 },
              { -9045, 10, -4 },
              { -10702, 10, -4 },
              { 7528, 10, -4 },
              { -29208, 10, -4 },
              { -37868, 10, -4 },
              { -36496, 10, -4 },
              { -31973, 10, -4 },
              { -26455, 10, -4 },
              { -19641, 10, -4 },
              { 12389, 10, -4 },
              { 12389, 10, -4 },
              { -4054, 10, -4 },
              { 32852, 10, -4 },
              { 39052, 10, -4 },
              { 32852, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                10,
                10,
                11,
                21,
                22,
                23
              },
              aid2 {
                12,
                13,
                21,
                24,
                11,
                12,
                13,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 518, 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 6
      },
      {
        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 2
      },
      {
        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 '00000371E07B38006000000000000000000000000001224000000000
0000000000000001E000001E04100000000C04E1D806338D83C004488C02A9D2D8008308806528
190888918E4CC88E263AE4B5BB8719A8EEC21378E9E69817020E80000000000000000000000000
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
 5-(dimethylcarbamoyl)-2-(2-furylmethylcarbamothioylamino)-4-methyl-thiophene-
3-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 "5-[dimethylamino(oxo)methyl]-2-[[(2-furanylmethylamino)-su
lfanylidenemethyl]amino]-4-methyl-3-thiophenecarboxylic 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
 5-(dimethylcarbamoyl)-2-(furan-2-ylmethylcarbamothioylamino)-4-methylthiophen
e-3-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
 5-(dimethylcarbamoyl)-2-(furan-2-ylmethylcarbamothioylamino)-4-methylthiophen
e-3-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
 5-(dimethylcarbamoyl)-2-(furan-2-ylmethylcarbamothioylamino)-4-methyl-thiophe
ne-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(dimethylcarbamoyl)-2-(2-furfurylthiocarbamoylamino)-4-m
ethyl-thiophene-3-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/C16H19N3O4S2/c1-9-11(15(21)22-4)13(25-12(9)14(20)
19(2)3)18-16(24)17-8-10-6-5-7-23-10/h5-7H,8H2,1-4H3,(H2,17,18,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "PZCDFUUSQVDQRQ-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 { 27, 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 "381.08169844"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H19N3O4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "381.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(SC(=C1C(=O)OC)NC(=S)NCC2=CC=CO2)C(=O)N(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(SC(=C1C(=O)OC)NC(=S)NCC2=CC=CO2)C(=O)N(C)C"
      },
      {
        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 { 144, 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 "381.08169844"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}