PC-Compounds ::= {
  {
    id {
      id cid 653094
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        13,
        16,
        20,
        22,
        19,
        20,
        8,
        13,
        21,
        8,
        9,
        11,
        12,
        10,
        24,
        15,
        17,
        14,
        25,
        15,
        26,
        14,
        21,
        27,
        19,
        28,
        29,
        30,
        31,
        32,
        19,
        20,
        33,
        34,
        23,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        triple,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 72622, 10, -4 },
              { 89942, 10, -4 },
              { 89942, 10, -4 },
              { 98602, 10, -4 },
              { 55301, 10, -4 },
              { 81282, 10, -4 },
              { 46641, 10, -4 },
              { 46641, 10, -4 },
              { 37702, 10, -4 },
              { 28641, 10, -4 },
              { 55301, 10, -4 },
              { 37702, 10, -4 },
              { 63961, 10, -4 },
              { 63961, 10, -4 },
              { 28641, 10, -4 },
              { 72622, 10, -4 },
              { 2, 10, 0 },
              { 81282, 10, -4 },
              { 81282, 10, -4 },
              { 89942, 10, -4 },
              { 72622, 10, -4 },
              { 98602, 10, -4 },
              { 98602, 10, -4 },
              { 37773, 10, -4 },
              { 55301, 10, -4 },
              { 37773, 10, -4 },
              { 23284, 10, -4 },
              { 66516, 10, -4 },
              { 70501, 10, -4 },
              { 23121, 10, -4 },
              { 14643, 10, -4 },
              { 16879, 10, -4 },
              { 75176, 10, -4 },
              { 79162, 10, -4 },
              { 104708, 10, -4 },
              { 100723, 10, -4 },
              { 92402, 10, -4 },
              { 98602, 10, -4 },
              { 104803, 10, -4 }
            },
            y {
              { 15, 10, -1 },
              { -25, 10, -1 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { 15, 10, -1 },
              { 4, 10, 0 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 35347, 10, -4 },
              { 30208, 10, -4 },
              { 35, 10, -1 },
              { 14653, 10, -4 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 19792, 10, -4 },
              { 5, 10, -1 },
              { 35242, 10, -4 },
              { -1, 10, 0 },
              { 0, 10, 0 },
              { -15, 10, -1 },
              { 35, 10, -1 },
              { -3, 10, 0 },
              { -4, 10, 0 },
              { 41546, 10, -4 },
              { 412, 10, -2 },
              { 8454, 10, -4 },
              { 16671, 10, -4 },
              { 6077, 10, -4 },
              { -826, 10, -4 },
              { 40599, 10, -4 },
              { 38362, 10, -4 },
              { 29884, 10, -4 },
              { -8923, 10, -4 },
              { -15826, 10, -4 },
              { -31077, 10, -4 },
              { -24174, 10, -4 },
              { -4, 10, 0 },
              { -462, 10, -2 },
              { -4, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                7,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                13
              },
              aid2 {
                8,
                13,
                8,
                9,
                11,
                12,
                10,
                15,
                14,
                15,
                14
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 488, 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 6
      },
      {
        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 0
      },
      {
        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 7
      },
      {
        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 '00000371E07B30004000000000000000000000000000000000003C40
00000000000000B1F000001E04000000000C0CA5DE02B2C9F2081408B807A4F24C00A2D020610A
3008983130649808A0F6E8919186200864A000E8C80F1080C00E08000200000200001000040000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 4-[(3-cyano-6-methyl-2-quinolyl)sulfanyl]-3-oxo-butanoate"
      },
      {
        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 "4-[(3-cyano-6-methyl-2-quinolinyl)thio]-3-oxobutanoic acid
 ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 4-(3-cyano-6-methyl-quinolin-2-yl)sulfanyl-3-oxidanylidene-butanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[(3-cyano-6-methyl-2-quinolyl)thio]-3-keto-butyric acid
 ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H16N2O3S/c1-3-22-16(21)8-14(20)10-23-17-13(9-1
8)7-12-6-11(2)4-5-15(12)19-17/h4-7H,3,8,10H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "QHSVAMOVYVHWMB-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 { 33, 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 "328.08816355"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H16N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "328.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)CC(=O)CSC1=C(C=C2C=C(C=CC2=N1)C)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)CC(=O)CSC1=C(C=C2C=C(C=CC2=N1)C)C#N"
      },
      {
        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 { 105, 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 "328.08816355"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}