PC-Compounds ::= {
  {
    id {
      id cid 648469
    },
    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,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        11,
        18,
        13,
        21,
        23,
        24,
        23,
        8,
        9,
        11,
        7,
        8,
        11,
        10,
        13,
        26,
        27,
        12,
        28,
        29,
        14,
        15,
        16,
        19,
        30,
        20,
        31,
        17,
        32,
        21,
        35,
        23,
        33,
        34,
        22,
        36,
        22,
        37,
        38,
        39,
        25,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 52215, 10, -4 },
              { 26322, 10, -4 },
              { 76172, 10, -4 },
              { 60349, 10, -4 },
              { 38366, 10, -4 },
              { 46456, 10, -4 },
              { 53147, 10, -4 },
              { 3732, 10, -3 },
              { 30934, 10, -4 },
              { 2866, 10, -3 },
              { 48147, 10, -4 },
              { 2866, 10, -3 },
              { 33014, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 42149, 10, -4 },
              { 41104, 10, -4 },
              { 6216, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 31322, 10, -4 },
              { 2866, 10, -3 },
              { 66227, 10, -4 },
              { 8024, 10, -3 },
              { 90185, 10, -4 },
              { 25186, 10, -4 },
              { 27649, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 47518, 10, -4 },
              { 61727, 10, -4 },
              { 68176, 10, -4 },
              { 45711, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 288, 10, -2 },
              { 2866, 10, -3 },
              { 80672, 10, -4 },
              { 74224, 10, -4 },
              { 90833, 10, -4 },
              { 96351, 10, -4 },
              { 89537, 10, -4 }
            },
            y {
              { 17376, 10, -4 },
              { 30066, 10, -4 },
              { 28602, 10, -4 },
              { 35647, 10, -4 },
              { 6162, 10, -4 },
              { -7851, 10, -4 },
              { -419, 10, -4 },
              { -3783, 10, -4 },
              { 12853, 10, -4 },
              { -8783, 10, -4 },
              { 8241, 10, -4 },
              { -18783, 10, -4 },
              { 22635, 10, -4 },
              { -23783, 10, -4 },
              { -23783, 10, -4 },
              { 26702, 10, -4 },
              { 36647, 10, -4 },
              { 18422, 10, -4 },
              { -33783, 10, -4 },
              { -33783, 10, -4 },
              { 38726, 10, -4 },
              { -38783, 10, -4 },
              { 27557, 10, -4 },
              { 37738, 10, -4 },
              { 38783, 10, -4 },
              { 15176, 10, -4 },
              { 7595, 10, -4 },
              { -2957, 10, -4 },
              { -986, 10, -3 },
              { -20683, 10, -4 },
              { -20683, 10, -4 },
              { 23602, 10, -4 },
              { 12237, 10, -4 },
              { 16922, 10, -4 },
              { 40796, 10, -4 },
              { -36883, 10, -4 },
              { -36883, 10, -4 },
              { 4439, 10, -3 },
              { -44983, 10, -4 },
              { 43923, 10, -4 },
              { 39238, 10, -4 },
              { 32617, 10, -4 },
              { 39431, 10, -4 },
              { 44949, 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,
                6,
                7,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                19,
                20
              },
              aid2 {
                13,
                21,
                8,
                11,
                7,
                8,
                11,
                14,
                15,
                16,
                19,
                20,
                17,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 42, 10, 1 }
      },
      {
        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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 9
      },
      {
        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 '00000371E07B30004000000000000000000000000001624000003000
0000000000000001F000001E04080000000C04E5DB06B31C870C1448AA02AAF2AC0092D80B6420
B01DC801BE0CC88E2E3284BD3B873928E4C81398A9879891820E00000000000000000000000000
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 "ethyl
 2-[[5-benzyl-4-(2-furylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate"
      },
      {
        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 "2-[[4-(2-furanylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-y
l]thio]acetic acid ethyl ester"
      },
      {
        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 "ethyl
 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate"
      },
      {
        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 "ethyl
 2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate"
      },
      {
        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 "ethyl
 2-[[4-(furan-2-ylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoa
te"
      },
      {
        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 "2-[[5-benzyl-4-(2-furfuryl)-1,2,4-triazol-3-yl]thio]acetic
 acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H19N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14
-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-10H,2,11-13H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XDYACTMRIWVWLF-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 { 32, 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 "357.11471265"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H19N3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "357.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CSC1=NN=C(N1CC2=CC=CO2)CC3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CSC1=NN=C(N1CC2=CC=CO2)CC3=CC=CC=C3"
      },
      {
        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 { 954, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "357.11471265"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}