PC-Compounds ::= {
  {
    id {
      id cid 49786861
    },
    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
      },
      element {
        s,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        8,
        18,
        5,
        41,
        8,
        12,
        22,
        23,
        8,
        9,
        11,
        7,
        14,
        15,
        24,
        13,
        16,
        20,
        21,
        12,
        13,
        17,
        25,
        26,
        27,
        18,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        19,
        35,
        19,
        36,
        37,
        38,
        22,
        39,
        23,
        40,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 8,
        bottom 9,
        below 11,
        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
        },
        conformers {
          {
            x {
              { 40981, 10, -4 },
              { 48768, 10, -4 },
              { 54071, 10, -4 },
              { 74492, 10, -4 },
              { 56859, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 50981, 10, -4 },
              { 62736, 10, -4 },
              { 45981, 10, -4 },
              { 64949, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 37891, 10, -4 },
              { 54641, 10, -4 },
              { 58669, 10, -4 },
              { 72682, 10, -4 },
              { 64547, 10, -4 },
              { 7856, 10, -3 },
              { 2866, 10, -3 },
              { 61304, 10, -4 },
              { 69965, 10, -4 },
              { 68593, 10, -4 },
              { 31951, 10, -4 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 31994, 10, -4 },
              { 6001, 10, -3 },
              { 52503, 10, -4 },
              { 75204, 10, -4 },
              { 43104, 10, -4 },
              { 62025, 10, -4 },
              { 84726, 10, -4 }
            },
            y {
              { 10991, 10, -4 },
              { 24959, 10, -4 },
              { 1481, 10, -4 },
              { 43352, 10, -4 },
              { 19081, 10, -4 },
              { -34397, 10, -4 },
              { -29397, 10, -4 },
              { 10991, 10, -4 },
              { 27172, 10, -4 },
              { -14397, 10, -4 },
              { 13204, 10, -4 },
              { -4397, 10, -4 },
              { -19397, 10, -4 },
              { -44397, 10, -4 },
              { -29397, 10, -4 },
              { -34397, 10, -4 },
              { -19397, 10, -4 },
              { 1481, 10, -4 },
              { -29397, 10, -4 },
              { 36307, 10, -4 },
              { 26126, 10, -4 },
              { 44397, 10, -4 },
              { 34216, 10, -4 },
              { -28197, 10, -4 },
              { 8188, 10, -4 },
              { 9559, 10, -4 },
              { 18219, 10, -4 },
              { -16297, 10, -4 },
              { -44397, 10, -4 },
              { -50597, 10, -4 },
              { -44397, 10, -4 },
              { -24028, 10, -4 },
              { -26297, 10, -4 },
              { -34767, 10, -4 },
              { -40597, 10, -4 },
              { -16297, 10, -4 },
              { -435, 10, -4 },
              { -32497, 10, -4 },
              { 36955, 10, -4 },
              { 20462, 10, -4 },
              { 22438, 10, -4 },
              { 50061, 10, -4 },
              { 33568, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                4,
                4,
                5,
                7,
                7,
                9,
                9,
                10,
                10,
                12,
                16,
                17,
                20,
                21
              },
              aid2 {
                8,
                18,
                8,
                12,
                22,
                23,
                2,
                13,
                16,
                20,
                21,
                13,
                17,
                18,
                19,
                19,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 386, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 4
      },
      {
        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 '00000371E07B20004000000000000000000000000001600000003C40
0000000000000001F000001E04000800000D4CC5DE04BE8192081208A4033467440482F0A0710A
3808D834386C980A26E2E0919184700864C001F8D8073080C00E80000200000000000000040000
000000000000000000'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 "1-[4-(3-isopropylphenyl)thiazol-2-yl]-1-(4-pyridyl)ethanol"
      },
      {
        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 "1-[4-(3-propan-2-ylphenyl)-2-thiazolyl]-1-pyridin-4-yletha
nol"
      },
      {
        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 "1-[4-(3-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1-pyridin-4-y
lethanol"
      },
      {
        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 "1-[4-(3-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1-pyridin-4-y
lethanol"
      },
      {
        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 "1-[4-(3-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1-pyridin-4-y
l-ethanol"
      },
      {
        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 "1-(4-m-cumenylthiazol-2-yl)-1-(4-pyridyl)ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H20N2OS/c1-13(2)14-5-4-6-15(11-14)17-12-23-18(
21-17)19(3,22)16-7-9-20-10-8-16/h4-13,22H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GGUMBQSDPHQAQV-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 { 37, 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 "324.12963444"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H20N2OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "324.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)C1=CC=CC(=C1)C2=CSC(=N2)C(C)(C3=CC=NC=C3)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)C1=CC=CC(=C1)C2=CSC(=N2)C(C)(C3=CC=NC=C3)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 742, 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 "324.12963444"
      }
    },
    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
    }
  }
}