PC-Compounds ::= {
  {
    id {
      id cid 56570743
    },
    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,
        45,
        46,
        47,
        48
      },
      element {
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24
      },
      aid2 {
        16,
        21,
        12,
        6,
        6,
        7,
        8,
        12,
        23,
        9,
        25,
        26,
        10,
        27,
        28,
        11,
        29,
        30,
        11,
        31,
        32,
        17,
        15,
        14,
        18,
        19,
        33,
        16,
        34,
        35,
        20,
        22,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        23,
        46,
        23,
        24,
        24,
        47,
        48
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 78501, 10, -4 },
              { 74516, 10, -4 },
              { 104048, 10, -4 },
              { 100063, 10, -4 },
              { 74516, 10, -4 },
              { 78501, 10, -4 },
              { 100063, 10, -4 },
              { 104048, 10, -4 },
              { 2866, 10, -3 },
              { 41306, 10, -4 },
              { 33335, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 83913, 10, -4 },
              { 94651, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 57932, 10, -4 }
            },
            y {
              { 225, 10, -2 },
              { 75, 10, -2 },
              { 375, 10, -2 },
              { 375, 10, -2 },
              { -75, 10, -2 },
              { 325, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -225, 10, -2 },
              { -225, 10, -2 },
              { -275, 10, -2 },
              { 25, 10, -2 },
              { 175, 10, -2 },
              { 225, 10, -2 },
              { 75, 10, -2 },
              { 175, 10, -2 },
              { -375, 10, -2 },
              { 225, 10, -2 },
              { 75, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 225, 10, -2 },
              { 75, 10, -2 },
              { -6674, 10, -4 },
              { -13577, 10, -4 },
              { -13577, 10, -4 },
              { -6674, 10, -4 },
              { -21423, 10, -4 },
              { -28326, 10, -4 },
              { -28326, 10, -4 },
              { -21423, 10, -4 },
              { 237, 10, -2 },
              { 2725, 10, -3 },
              { 2725, 10, -3 },
              { 1275, 10, -3 },
              { 1275, 10, -3 },
              { -406, 10, -2 },
              { -406, 10, -2 },
              { 27869, 10, -4 },
              { 256, 10, -2 },
              { 17131, 10, -4 },
              { 75, 10, -2 },
              { 13, 10, -2 },
              { 75, 10, -2 },
              { 206, 10, -2 },
              { -37, 10, -2 },
              { 44, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                20,
                21,
                21,
                22
              },
              aid2 {
                20,
                22,
                23,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 465, 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 4
      },
      {
        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 5
      },
      {
        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
00000000000000010000001E04040000000D08C5D804B2C183104008890225525300820000240A
1028881D0864CA082032A09591842108608600A8C9871C88008E10000040000001002000008000
000200000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(4-isopentylsulfanyl-3-nitro-phenyl)-(4-methylene-1-piperi
dyl)methanone"
      },
      {
        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-methylbutylthio)-3-nitrophenyl]-(4-methylene-1-piper
idinyl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylidenepi
peridin-1-yl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylidenepi
peridin-1-yl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(4-methylidenep
iperidin-1-yl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(isoamylthio)-3-nitro-phenyl]-(4-methylenepiperidino)me
thanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H24N2O3S/c1-13(2)8-11-24-17-5-4-15(12-16(17)20
(22)23)18(21)19-9-6-14(3)7-10-19/h4-5,12-13H,3,6-11H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "OGTVVSUMDMONEK-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 { 42, 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 "348.15076381"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H24N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "348.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(=C)CC2)[N+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(=C)CC2)[N+](=O)[O-]"
      },
      {
        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 { 914, 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 "348.15076381"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}