PC-Compounds ::= {
  {
    id {
      id cid 977140
    },
    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,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        12,
        21,
        14,
        20,
        11,
        22,
        9,
        6,
        9,
        12,
        10,
        10,
        12,
        9,
        11,
        13,
        14,
        15,
        16,
        23,
        18,
        17,
        24,
        17,
        25,
        26,
        19,
        27,
        20,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 65856, 10, -4 },
              { 64535, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 55686, 10, -4 },
              { 70468, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 65468, 10, -4 },
              { 3732, 10, -3 },
              { 63776, 10, -4 },
              { 54641, 10, -4 },
              { 69535, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 79317, 10, -4 },
              { 80362, 10, -4 },
              { 71226, 10, -4 },
              { 75366, 10, -4 },
              { 2, 10, 0 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 83924, 10, -4 },
              { 85731, 10, -4 },
              { 69937, 10, -4 },
              { 7345, 10, -3 },
              { 81263, 10, -4 },
              { 77282, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { -14975, 10, -4 },
              { 28694, 10, -4 },
              { -16126, 10, -4 },
              { -1126, 10, -4 },
              { -1126, 10, -4 },
              { 8819, 10, -4 },
              { 2238, 10, -4 },
              { -16126, 10, -4 },
              { -6126, 10, -4 },
              { 10899, 10, -4 },
              { -21126, 10, -4 },
              { -5193, 10, -4 },
              { -21126, 10, -4 },
              { 20034, 10, -4 },
              { -31126, 10, -4 },
              { -31126, 10, -4 },
              { -36126, 10, -4 },
              { 22113, 10, -4 },
              { 32058, 10, -4 },
              { 36126, 10, -4 },
              { -18065, 10, -4 },
              { -21126, 10, -4 },
              { -18026, 10, -4 },
              { -34226, 10, -4 },
              { -34226, 10, -4 },
              { -42326, 10, -4 },
              { 17965, 10, -4 },
              { 35158, 10, -4 },
              { 4219, 10, -3 },
              { -23961, 10, -4 },
              { -19981, 10, -4 },
              { -12168, 10, -4 },
              { -15756, 10, -4 },
              { -24226, 10, -4 },
              { -26495, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                6,
                7,
                7,
                8,
                8,
                11,
                13,
                14,
                15,
                16,
                18,
                19
              },
              aid2 {
                14,
                20,
                6,
                12,
                10,
                10,
                12,
                11,
                13,
                15,
                16,
                18,
                17,
                17,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 398, 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 0
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07330004000000000000000000000000001624000003000
0000000000000001F000001E04080000000C04A19B02B31686081448AA02AB72B40492D80B6620
A01F8821A60CD88E2EB684BD3B873968EEE91318A98798D9228E00000000000800000000000000
100000000000000000'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 "[3-(2-furyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-metho
xyphenyl)methanone"
      },
      {
        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 "[3-(2-furanyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-metho
xyphenyl)methanone"
      },
      {
        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 "[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-me
thoxyphenyl)methanone"
      },
      {
        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 "[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-me
thoxyphenyl)methanone"
      },
      {
        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 "[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-me
thoxyphenyl)methanone"
      },
      {
        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 "[3-(2-furyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-methoxy
phenyl)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22
-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FLJAMCIHLYTQCT-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 { 31, 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 "315.06776246"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H13N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "315.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC=C1C(=O)N2C(=NC(=N2)C3=CC=CO3)SC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC=C1C(=O)N2C(=NC(=N2)C3=CC=CO3)SC"
      },
      {
        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 { 954, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "315.06776246"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}