PC-Compounds ::= {
  {
    id {
      id cid 4646915
    },
    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
      },
      element {
        s,
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        16,
        17
      },
      aid2 {
        13,
        17,
        11,
        14,
        9,
        11,
        27,
        6,
        11,
        28,
        14,
        30,
        8,
        9,
        18,
        19,
        10,
        22,
        23,
        20,
        21,
        24,
        25,
        26,
        13,
        15,
        16,
        14,
        17,
        29,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 45691, 10, -4 },
              { 63582, 10, -4 },
              { 2894, 10, -3 },
              { 54921, 10, -4 },
              { 46261, 10, -4 },
              { 46261, 10, -4 },
              { 63582, 10, -4 },
              { 72242, 10, -4 },
              { 63582, 10, -4 },
              { 72242, 10, -4 },
              { 54921, 10, -4 },
              { 29511, 10, -4 },
              { 37601, 10, -4 },
              { 37601, 10, -4 },
              { 32601, 10, -4 },
              { 2, 10, 0 },
              { 42601, 10, -4 },
              { 61461, 10, -4 },
              { 57476, 10, -4 },
              { 65702, 10, -4 },
              { 69687, 10, -4 },
              { 74362, 10, -4 },
              { 78348, 10, -4 },
              { 78442, 10, -4 },
              { 72242, 10, -4 },
              { 66042, 10, -4 },
              { 49552, 10, -4 },
              { 40892, 10, -4 },
              { 28956, 10, -4 },
              { 5163, 10, -3 },
              { 21916, 10, -4 },
              { 14103, 10, -4 },
              { 18084, 10, -4 },
              { 46245, 10, -4 }
            },
            y {
              { -33184, 10, -4 },
              { -2306, 10, -4 },
              { -12306, 10, -4 },
              { 12694, 10, -4 },
              { -2306, 10, -4 },
              { -12306, 10, -4 },
              { 27694, 10, -4 },
              { 32694, 10, -4 },
              { 17694, 10, -4 },
              { 42694, 10, -4 },
              { 2694, 10, -4 },
              { -33184, 10, -4 },
              { -27306, 10, -4 },
              { -17306, 10, -4 },
              { -42694, 10, -4 },
              { -30094, 10, -4 },
              { -42694, 10, -4 },
              { 3352, 10, -3 },
              { 26618, 10, -4 },
              { 11868, 10, -4 },
              { 18771, 10, -4 },
              { 26868, 10, -4 },
              { 33771, 10, -4 },
              { 42694, 10, -4 },
              { 48894, 10, -4 },
              { 42694, 10, -4 },
              { 15794, 10, -4 },
              { 794, 10, -4 },
              { -4771, 10, -3 },
              { -15406, 10, -4 },
              { -24197, 10, -4 },
              { -28178, 10, -4 },
              { -3599, 10, -3 },
              { -4771, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                12,
                12,
                15
              },
              aid2 {
                13,
                17,
                13,
                15,
                17
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 273, 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 "2021.10.14"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07320006000000000000000000000000001200000000000
00000000000000018000001E04180000000C00C5D804B30182E200088C02215210008300802408
1B5EA8990804C8882032A095118401007090022889061800000A00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-butyl-3-[[(3-methyl-2-thiophenyl)-oxomethyl]amino]thiour
ea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-butyl-3-[(3-methylthiophen-2-yl)carbonylamino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-butyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H17N3OS2/c1-3-4-6-12-11(16)14-13-10(15)9-8(2)5
-7-17-9/h5,7H,3-4,6H2,1-2H3,(H,13,15)(H2,12,14,16)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BEUOYGRJJNAAPB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 28, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "271.08130452"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H17N3OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "271.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCNC(=S)NNC(=O)C1=C(C=CS1)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCNC(=S)NNC(=O)C1=C(C=CS1)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 114, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "271.08130452"
      }
    },
    count {
      heavy-atom 17,
      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 6
    }
  }
}