PC-Compounds ::= {
  {
    id {
      id cid 4415448
    },
    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
      },
      element {
        s,
        s,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        8,
        8,
        9,
        10,
        10,
        10,
        12,
        13,
        13,
        13,
        15,
        15,
        15
      },
      aid2 {
        9,
        12,
        14,
        11,
        10,
        14,
        20,
        6,
        11,
        21,
        14,
        28,
        8,
        11,
        12,
        9,
        16,
        13,
        15,
        17,
        18,
        19,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 35878, 10, -4 },
              { 56859, 10, -4 },
              { 22218, 10, -4 },
              { 48198, 10, -4 },
              { 39538, 10, -4 },
              { 39538, 10, -4 },
              { 30878, 10, -4 },
              { 22788, 10, -4 },
              { 25878, 10, -4 },
              { 56859, 10, -4 },
              { 30878, 10, -4 },
              { 38968, 10, -4 },
              { 2, 10, 0 },
              { 48198, 10, -4 },
              { 56859, 10, -4 },
              { 16891, 10, -4 },
              { 58979, 10, -4 },
              { 62964, 10, -4 },
              { 44865, 10, -4 },
              { 42829, 10, -4 },
              { 44908, 10, -4 },
              { 14984, 10, -4 },
              { 16356, 10, -4 },
              { 25016, 10, -4 },
              { 63059, 10, -4 },
              { 56859, 10, -4 },
              { 50659, 10, -4 },
              { 34169, 10, -4 }
            },
            y {
              { -31149, 10, -4 },
              { 9239, 10, -4 },
              { -761, 10, -4 },
              { 24239, 10, -4 },
              { -761, 10, -4 },
              { 9239, 10, -4 },
              { -15761, 10, -4 },
              { -21639, 10, -4 },
              { -31149, 10, -4 },
              { 29239, 10, -4 },
              { -5761, 10, -4 },
              { -21639, 10, -4 },
              { -39239, 10, -4 },
              { 14239, 10, -4 },
              { 39239, 10, -4 },
              { -19723, 10, -4 },
              { 23413, 10, -4 },
              { 30316, 10, -4 },
              { -19723, 10, -4 },
              { 27339, 10, -4 },
              { -3861, 10, -4 },
              { -35595, 10, -4 },
              { -44255, 10, -4 },
              { -42884, 10, -4 },
              { 39239, 10, -4 },
              { 45439, 10, -4 },
              { 39239, 10, -4 },
              { 12339, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                8
              },
              aid2 {
                9,
                12,
                8,
                12,
                9
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 248, 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 3
      },
      {
        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 2
      },
      {
        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 '00000371C07320006000000000000000000000000001200000000000
00000000000000018000001E04180000000C00C5D804B30182E200088C02215210008300802408
1B56A8990804C8882032A095118001007090022889861800000C00000000000000000000000000
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-ethyl-3-[(5-methylthiophene-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-ethyl-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiour
ea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-ethyl-3-[(5-methylthiophene-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-ethyl-3-[(5-methylthiophene-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-ethyl-3-[(5-methylthiophen-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-ethyl-3-[(5-methylthiophene-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/C9H13N3OS2/c1-3-10-9(14)12-11-8(13)7-4-6(2)15-5-7
/h4-5H,3H2,1-2H3,(H,11,13)(H2,10,12,14)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WVVILBVHZVMRIX-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 { 16, 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 "243.05000439"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C9H13N3OS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "243.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCNC(=S)NNC(=O)C1=CSC(=C1)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCNC(=S)NNC(=O)C1=CSC(=C1)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 { 114, 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 "243.05000439"
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}