PC-Compounds ::= {
  {
    id {
      id cid 3634
    },
    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,
        49
      },
      element {
        s,
        o,
        o,
        n,
        n,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        10,
        18,
        14,
        21,
        49,
        6,
        11,
        12,
        7,
        8,
        30,
        7,
        26,
        27,
        28,
        29,
        9,
        15,
        10,
        14,
        13,
        19,
        31,
        32,
        20,
        33,
        34,
        17,
        21,
        16,
        17,
        35,
        18,
        22,
        36,
        23,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        24,
        45,
        25,
        46,
        25,
        47,
        48
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          49
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 72746, 10, -4 },
              { 81232, 10, -4 },
              { 64144, 10, -4 },
              { 72631, 10, -4 },
              { 72746, 10, -4 },
              { 6426, 10, -3 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 81117, 10, -4 },
              { 8995, 10, -3 },
              { 6426, 10, -3 },
              { 4666, 10, -3 },
              { 73321, 10, -4 },
              { 38, 10, -1 },
              { 73321, 10, -4 },
              { 38, 10, -1 },
              { 89719, 10, -4 },
              { 98552, 10, -4 },
              { 64144, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 70443, 10, -4 },
              { 66538, 10, -4 },
              { 74934, 10, -4 },
              { 78839, 10, -4 },
              { 5874, 10, -3 },
              { 78929, 10, -4 },
              { 75024, 10, -4 },
              { 8602, 10, -3 },
              { 9399, 10, -3 },
              { 78678, 10, -4 },
              { 78678, 10, -4 },
              { 92881, 10, -4 },
              { 95052, 10, -4 },
              { 86557, 10, -4 },
              { 101714, 10, -4 },
              { 103885, 10, -4 },
              { 9539, 10, -3 },
              { 58051, 10, -4 },
              { 61957, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 72674, 10, -4 }
            },
            y {
              { -21999, 10, -4 },
              { 8001, 10, -4 },
              { -37445, 10, -4 },
              { 28546, 10, -4 },
              { 8347, 10, -4 },
              { 23446, 10, -4 },
              { 13446, 10, -4 },
              { -1653, 10, -4 },
              { -6999, 10, -4 },
              { -16999, 10, -4 },
              { 38545, 10, -4 },
              { 23646, 10, -4 },
              { -22346, 10, -4 },
              { -1999, 10, -4 },
              { -6791, 10, -4 },
              { -6999, 10, -4 },
              { -17208, 10, -4 },
              { -16999, 10, -4 },
              { 43645, 10, -4 },
              { 28746, 10, -4 },
              { -32345, 10, -4 },
              { -1653, 10, -4 },
              { -22346, 10, -4 },
              { -6791, 10, -4 },
              { -17208, 10, -4 },
              { 29247, 10, -4 },
              { 22299, 10, -4 },
              { 7645, 10, -4 },
              { 14594, 10, -4 },
              { 11384, 10, -4 },
              { 44346, 10, -4 },
              { 37398, 10, -4 },
              { 18851, 10, -4 },
              { 18943, 10, -4 },
              { -3671, 10, -4 },
              { -20328, 10, -4 },
              { 38312, 10, -4 },
              { 46807, 10, -4 },
              { 48978, 10, -4 },
              { 23413, 10, -4 },
              { 31908, 10, -4 },
              { 34079, 10, -4 },
              { -31198, 10, -4 },
              { -38146, 10, -4 },
              { 4547, 10, -4 },
              { -28546, 10, -4 },
              { -3671, 10, -4 },
              { -20328, 10, -4 },
              { -43645, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                9,
                9,
                10,
                13,
                14,
                15,
                16,
                16,
                18,
                22,
                23,
                24
              },
              aid2 {
                10,
                18,
                9,
                15,
                10,
                14,
                13,
                17,
                16,
                17,
                18,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 443, 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 5
      },
      {
        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 2
      },
      {
        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 7
      },
      {
        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 '00000371E07B30004000000000000000000000000000000000003460
80000000000000914000001E04100800000C0CE1D80632C183C002088802A4524000820000250A
10088899086CC808763AE0959194718C64D001E8D9C798DCE38E08000200200600001000040040
0C0000000000000000'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 "1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthe
n-9-one"
      },
      {
        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 "1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)-9-thioxan
thenone"
      },
      {
        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 "1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthe
n-9-one"
      },
      {
        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 "1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthe
n-9-one"
      },
      {
        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 "1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthe
n-9-one"
      },
      {
        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 "1-[2-(diethylamino)ethylamino]-4-methylol-thioxanthen-9-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23
)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MFZWMTSUNYWVBU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 27, 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 "356.15584919"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H24N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "356.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=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 { 779, 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 "356.15584919"
      }
    },
    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
    }
  }
}