PC-Compounds ::= {
  {
    id {
      id cid 21157463
    },
    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
      },
      element {
        s,
        s,
        o,
        n,
        n,
        n,
        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,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        15,
        17,
        18,
        18,
        18
      },
      aid2 {
        13,
        17,
        16,
        12,
        5,
        8,
        16,
        12,
        28,
        16,
        36,
        37,
        8,
        9,
        19,
        20,
        21,
        22,
        10,
        23,
        24,
        25,
        26,
        27,
        12,
        14,
        17,
        14,
        15,
        29,
        18,
        30,
        31,
        32,
        33,
        34,
        35
      },
      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,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 35878, 10, -4 },
              { 56859, 10, -4 },
              { 22218, 10, -4 },
              { 39538, 10, -4 },
              { 39538, 10, -4 },
              { 48198, 10, -4 },
              { 30878, 10, -4 },
              { 30878, 10, -4 },
              { 22218, 10, -4 },
              { 22218, 10, -4 },
              { 30878, 10, -4 },
              { 30878, 10, -4 },
              { 25878, 10, -4 },
              { 22788, 10, -4 },
              { 2, 10, 0 },
              { 48198, 10, -4 },
              { 38968, 10, -4 },
              { 24067, 10, -4 },
              { 36984, 10, -4 },
              { 32998, 10, -4 },
              { 24772, 10, -4 },
              { 28757, 10, -4 },
              { 16112, 10, -4 },
              { 20097, 10, -4 },
              { 28418, 10, -4 },
              { 22218, 10, -4 },
              { 16018, 10, -4 },
              { 44908, 10, -4 },
              { 16891, 10, -4 },
              { 15693, 10, -4 },
              { 1486, 10, -3 },
              { 44865, 10, -4 },
              { 18403, 10, -4 },
              { 26589, 10, -4 },
              { 29731, 10, -4 },
              { 53568, 10, -4 },
              { 42829, 10, -4 }
            },
            y {
              { -26581, 10, -4 },
              { 13807, 10, -4 },
              { 3807, 10, -4 },
              { 13807, 10, -4 },
              { 3807, 10, -4 },
              { 28807, 10, -4 },
              { 28807, 10, -4 },
              { 18807, 10, -4 },
              { 33807, 10, -4 },
              { 43807, 10, -4 },
              { -11193, 10, -4 },
              { -1193, 10, -4 },
              { -26581, 10, -4 },
              { -17071, 10, -4 },
              { -34672, 10, -4 },
              { 18807, 10, -4 },
              { -17071, 10, -4 },
              { -43807, 10, -4 },
              { 2773, 10, -3 },
              { 34633, 10, -4 },
              { 19884, 10, -4 },
              { 12981, 10, -4 },
              { 34884, 10, -4 },
              { 27981, 10, -4 },
              { 43807, 10, -4 },
              { 50007, 10, -4 },
              { 43807, 10, -4 },
              { 707, 10, -4 },
              { -15155, 10, -4 },
              { -30212, 10, -4 },
              { -38139, 10, -4 },
              { -15155, 10, -4 },
              { -46329, 10, -4 },
              { -49471, 10, -4 },
              { -41285, 10, -4 },
              { 31907, 10, -4 },
              { 31907, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                11,
                11,
                13
              },
              aid2 {
                13,
                17,
                14,
                17,
                14
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 299, 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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07320006000000000000000000000000001200000000000
00000000000000018000001E04180000000C00C5D804B301826200088C02215210008300802408
1956A8190804C8882032A095118401007080022889871808000C00000000000000000000000000
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 "1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea"
      },
      {
        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 "1-butyl-1-[[(5-ethyl-3-thiophenyl)-oxomethyl]amino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-butyl-1-[(5-ethylthiophen-3-yl)carbonylamino]thiourea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H19N3OS2/c1-3-5-6-15(12(13)17)14-11(16)9-7-10(
4-2)18-8-9/h7-8H,3-6H2,1-2H3,(H2,13,17)(H,14,16)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "IEUIZFCLOULOQX-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 "285.09695459"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H19N3OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "285.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCN(C(=S)N)NC(=O)C1=CSC(=C1)CC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCN(C(=S)N)NC(=O)C1=CSC(=C1)CC"
      },
      {
        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 { 119, 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 "285.09695459"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}