PC-Compounds ::= {
  {
    id {
      id cid 71195
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        10,
        12,
        5,
        32,
        17,
        23,
        11,
        21,
        22,
        6,
        7,
        8,
        9,
        24,
        25,
        10,
        13,
        12,
        14,
        11,
        26,
        27,
        15,
        28,
        29,
        16,
        17,
        30,
        18,
        31,
        19,
        33,
        20,
        34,
        19,
        20,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 6,
        bottom 7,
        below 8,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 4166, 10, -3 },
              { 81962, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 5166, 10, -3 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 5166, 10, -3 },
              { 38, 10, -1 },
              { 6426, 10, -3 },
              { 29061, 10, -4 },
              { 6426, 10, -3 },
              { 29061, 10, -4 },
              { 73321, 10, -4 },
              { 2, 10, 0 },
              { 73321, 10, -4 },
              { 2, 10, 0 },
              { 5166, 10, -3 },
              { 3666, 10, -3 },
              { 90641, 10, -4 },
              { 5641, 10, -3 },
              { 5641, 10, -3 },
              { 41911, 10, -4 },
              { 41911, 10, -4 },
              { 5641, 10, -3 },
              { 5641, 10, -3 },
              { 64188, 10, -4 },
              { 29132, 10, -4 },
              { 3546, 10, -3 },
              { 64188, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 78678, 10, -4 },
              { 14643, 10, -4 },
              { 5703, 10, -3 },
              { 5476, 10, -3 },
              { 46291, 10, -4 },
              { 3666, 10, -3 },
              { 3046, 10, -3 },
              { 3666, 10, -3 },
              { 87562, 10, -4 },
              { 96022, 10, -4 },
              { 9372, 10, -3 }
            },
            y {
              { -31477, 10, -4 },
              { -2817, 10, -4 },
              { -11236, 10, -4 },
              { 23164, 10, -4 },
              { -11477, 10, -4 },
              { -2817, 10, -4 },
              { -16477, 10, -4 },
              { -16477, 10, -4 },
              { 5843, 10, -4 },
              { -26477, 10, -4 },
              { 14503, 10, -4 },
              { -26477, 10, -4 },
              { -11131, 10, -4 },
              { -11131, 10, -4 },
              { -31824, 10, -4 },
              { -31824, 10, -4 },
              { -16269, 10, -4 },
              { -16269, 10, -4 },
              { -26686, 10, -4 },
              { -26686, 10, -4 },
              { 31824, 10, -4 },
              { 23164, 10, -4 },
              { -16202, 10, -4 },
              { -6802, 10, -4 },
              { 1168, 10, -4 },
              { 9828, 10, -4 },
              { 1858, 10, -4 },
              { 10518, 10, -4 },
              { 18489, 10, -4 },
              { -4931, 10, -4 },
              { -4931, 10, -4 },
              { -2817, 10, -4 },
              { -38024, 10, -4 },
              { -38024, 10, -4 },
              { -13148, 10, -4 },
              { -29806, 10, -4 },
              { -29806, 10, -4 },
              { 28724, 10, -4 },
              { 37193, 10, -4 },
              { 34924, 10, -4 },
              { 29364, 10, -4 },
              { 23164, 10, -4 },
              { 16964, 10, -4 },
              { -21584, 10, -4 },
              { -19282, 10, -4 },
              { -10821, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                7,
                7,
                8,
                8,
                10,
                12,
                13,
                14,
                15,
                16,
                17,
                18
              },
              aid2 {
                2,
                10,
                13,
                12,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 392, 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 "2021.10.14"
        },
        value ival 4
      },
      {
        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 1
      },
      {
        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 5
      },
      {
        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 '00000371E07A30004000000000000000000000000000000000003460
80000000000000914000001E04000800000C44C1D8063207830006088002204200000208002028
100888180E08880C2622A4B11A84702024C01128B807F0C0F00E80800100000400000100020000
080000000000000000'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 "9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol"
      },
      {
        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 "9-[3-(dimethylamino)propyl]-2-methoxy-9-thioxanthenol"
      },
      {
        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 "9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol"
      },
      {
        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 "9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol"
      },
      {
        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 "9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol"
      },
      {
        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 "9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15
)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LAYVFLWAVIGDLK-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 { 34, 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 "329.14495015"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H23NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OC)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OC)O"
      },
      {
        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 { 58, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.14495015"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}