PC-Compounds ::= {
  {
    id {
      id cid 855567
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        15,
        19,
        11,
        17,
        13,
        17,
        20,
        21,
        21,
        9,
        15,
        9,
        10,
        12,
        10,
        14,
        15,
        16,
        24,
        12,
        13,
        25,
        16,
        18,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        21,
        35,
        36,
        22,
        23,
        34,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 45884, 10, -4 },
              { 99308, 10, -4 },
              { 99308, 10, -4 },
              { 3732, 10, -3 },
              { 28602, 10, -4 },
              { 63586, 10, -4 },
              { 72525, 10, -4 },
              { 54525, 10, -4 },
              { 72525, 10, -4 },
              { 63586, 10, -4 },
              { 89846, 10, -4 },
              { 81186, 10, -4 },
              { 89846, 10, -4 },
              { 45884, 10, -4 },
              { 54525, 10, -4 },
              { 81186, 10, -4 },
              { 105144, 10, -4 },
              { 45923, 10, -4 },
              { 45923, 10, -4 },
              { 2868, 10, -3 },
              { 37282, 10, -4 },
              { 28718, 10, -4 },
              { 2, 10, 0 },
              { 63658, 10, -4 },
              { 81186, 10, -4 },
              { 43741, 10, -4 },
              { 39783, 10, -4 },
              { 81186, 10, -4 },
              { 109753, 10, -4 },
              { 109753, 10, -4 },
              { 39723, 10, -4 },
              { 45947, 10, -4 },
              { 52123, 10, -4 },
              { 34061, 10, -4 },
              { 52024, 10, -4 },
              { 48066, 10, -4 },
              { 34918, 10, -4 },
              { 28742, 10, -4 },
              { 22518, 10, -4 },
              { 16921, 10, -4 },
              { 14619, 10, -4 },
              { 23079, 10, -4 }
            },
            y {
              { -4792, 10, -4 },
              { -23081, 10, -4 },
              { -6986, 10, -4 },
              { 20241, 10, -4 },
              { 5275, 10, -4 },
              { -4687, 10, -4 },
              { -20033, 10, -4 },
              { -20241, 10, -4 },
              { -10033, 10, -4 },
              { -2538, 10, -3 },
              { -20033, 10, -4 },
              { -25033, 10, -4 },
              { -10033, 10, -4 },
              { -25275, 10, -4 },
              { -9825, 10, -4 },
              { -5033, 10, -4 },
              { -15033, 10, -4 },
              { -35275, 10, -4 },
              { 5208, 10, -4 },
              { 25275, 10, -4 },
              { 10241, 10, -4 },
              { 35275, 10, -4 },
              { 20308, 10, -4 },
              { -3158, 10, -3 },
              { -31233, 10, -4 },
              { -19457, 10, -4 },
              { -26375, 10, -4 },
              { 1167, 10, -4 },
              { -19181, 10, -4 },
              { -10886, 10, -4 },
              { -35299, 10, -4 },
              { -41475, 10, -4 },
              { -35251, 10, -4 },
              { 28354, 10, -4 },
              { 4108, 10, -4 },
              { 11026, 10, -4 },
              { 35251, 10, -4 },
              { 41475, 10, -4 },
              { 35299, 10, -4 },
              { 2569, 10, -3 },
              { 17229, 10, -4 },
              { 14927, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                7,
                8,
                8,
                9,
                11,
                11,
                13
              },
              aid2 {
                9,
                15,
                9,
                10,
                12,
                10,
                15,
                16,
                12,
                13,
                16
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 419, 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 6
      },
      {
        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 '00000371E07A38004000000000000000000000000001200000003C40
00000000000048B1F000001E04000000000C1CA5DE03B2CFF2081408A80324F24C0082D820612A
3000983036EC981D26E2E4B19BA6302A66C019EEE807B0D0F30E20400102000240004080020400
048000000000000000'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 "isopropyl
 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-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 "2021.05.07"
        },
        value sval "2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic
 acid propan-2-yl ester"
      },
      {
        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 "propan-2-yl
 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate"
      },
      {
        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 "propan-2-yl
 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate"
      },
      {
        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 "propan-2-yl
 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanoate"
      },
      {
        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 "2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic
 acid isopropyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H19NO4S/c1-4-11-5-12-6-14-15(21-9-20-14)7-13(1
2)18-17(11)23-8-16(19)22-10(2)3/h5-7,10H,4,8-9H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GOYFBQRTUYKEQN-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 { 44, 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 "333.10347926"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H19NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)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 { 83, 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 "333.10347926"
      }
    },
    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
    }
  }
}