PC-Compounds ::= {
  {
    id {
      id cid 11198061
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        19,
        20,
        8,
        17,
        15,
        16,
        9,
        16,
        25,
        16,
        17,
        27,
        17,
        20,
        20,
        11,
        12,
        11,
        13,
        15,
        22,
        14,
        23,
        14,
        24,
        26,
        18,
        28,
        29,
        30,
        21,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 78195, 10, -4 },
              { 72437, 10, -4 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 64347, 10, -4 },
              { 79128, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 88141, 10, -4 },
              { 74128, 10, -4 },
              { 92208, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 40611, 10, -4 },
              { 6001, 10, -3 },
              { 49272, 10, -4 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 87708, 10, -4 },
              { 94156, 10, -4 },
              { 97872, 10, -4 },
              { 9473, 10, -3 },
              { 86544, 10, -4 }
            },
            y {
              { 3549, 10, -3 },
              { 10262, 10, -4 },
              { -3067, 10, -3 },
              { -567, 10, -3 },
              { -567, 10, -3 },
              { 933, 10, -3 },
              { 24275, 10, -4 },
              { 17694, 10, -4 },
              { -1567, 10, -3 },
              { -3067, 10, -3 },
              { -2067, 10, -3 },
              { -2067, 10, -3 },
              { -3567, 10, -3 },
              { -3067, 10, -3 },
              { -3567, 10, -3 },
              { -67, 10, -3 },
              { 1433, 10, -3 },
              { -4567, 10, -3 },
              { 36535, 10, -4 },
              { 26354, 10, -4 },
              { 4567, 10, -3 },
              { -1757, 10, -3 },
              { -1757, 10, -3 },
              { -4187, 10, -3 },
              { -257, 10, -3 },
              { -3377, 10, -3 },
              { 1243, 10, -3 },
              { -4567, 10, -3 },
              { -5187, 10, -3 },
              { -4567, 10, -3 },
              { 3035, 10, -3 },
              { 35035, 10, -4 },
              { 43148, 10, -4 },
              { 51334, 10, -4 },
              { 48192, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                7,
                7,
                8,
                9,
                9,
                10,
                10,
                12,
                13
              },
              aid2 {
                8,
                17,
                17,
                20,
                20,
                11,
                12,
                11,
                13,
                14,
                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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 383, 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 "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C073B0006000000000000000000000000001600000003000
0000000000000001C000001E04104000000C0C85D800B3D086C81008AC02A45274008250096502
990988010064C8882832C0959184210868950248C9A71C88808E00000040000000000000008000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-y
l)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(3-acetylphenyl)-3-[3-(ethylthio)-1,2,4-thiadiazol-5-yl]
urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-y
l)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(3-acetylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-y
l)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(3-ethanoylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5
-yl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(3-acetylphenyl)-3-[3-(ethylthio)-1,2,4-thiadiazol-5-yl]
urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C13H14N4O2S2/c1-3-20-13-16-12(21-17-13)15-11(19)1
4-10-6-4-5-9(7-10)8(2)18/h4-7H,3H2,1-2H3,(H2,14,15,16,17,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SVHVIRBGQRDCIB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 25, 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 "322.05581805"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H14N4O2S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "322.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCSC1=NSC(=N1)NC(=O)NC2=CC=CC(=C2)C(=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCSC1=NSC(=N1)NC(=O)NC2=CC=CC(=C2)C(=O)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 138, 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 "322.05581805"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}