PC-Compounds ::= {
  {
    id {
      id cid 58898126
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        7,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        14,
        14,
        14
      },
      aid2 {
        6,
        8,
        13,
        14,
        13,
        6,
        12,
        6,
        9,
        10,
        15,
        8,
        11,
        16,
        17,
        12,
        18,
        19,
        20,
        21,
        22,
        23,
        13,
        24,
        25,
        26,
        27,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 71485, 10, -4 },
              { 29511, 10, -4 },
              { 34863, 10, -4 },
              { 76485, 10, -4 },
              { 89086, 10, -4 },
              { 79575, 10, -4 },
              { 53884, 10, -4 },
              { 63395, 10, -4 },
              { 96517, 10, -4 },
              { 91165, 10, -4 },
              { 46453, 10, -4 },
              { 66485, 10, -4 },
              { 36942, 10, -4 },
              { 2, 10, 0 },
              { 84478, 10, -4 },
              { 48998, 10, -4 },
              { 56795, 10, -4 },
              { 100666, 10, -4 },
              { 101124, 10, -4 },
              { 92368, 10, -4 },
              { 851, 10, -2 },
              { 92454, 10, -4 },
              { 97229, 10, -4 },
              { 51338, 10, -4 },
              { 43542, 10, -4 },
              { 6284, 10, -3 },
              { 18084, 10, -4 },
              { 14103, 10, -4 },
              { 21916, 10, -4 }
            },
            y {
              { -4197, 10, -4 },
              { 8883, 10, -4 },
              { -759, 10, -3 },
              { 11191, 10, -4 },
              { -141, 10, -3 },
              { 1681, 10, -4 },
              { -141, 10, -3 },
              { 1681, 10, -4 },
              { 5282, 10, -4 },
              { -11191, 10, -4 },
              { 5282, 10, -4 },
              { 11191, 10, -4 },
              { 2192, 10, -4 },
              { 5793, 10, -4 },
              { -5558, 10, -4 },
              { -5227, 10, -4 },
              { -6884, 10, -4 },
              { 674, 10, -4 },
              { 943, 10, -3 },
              { 9889, 10, -4 },
              { -1248, 10, -3 },
              { -17256, 10, -4 },
              { -9902, 10, -4 },
              { 9099, 10, -4 },
              { 10756, 10, -4 },
              { 16207, 10, -4 },
              { 11689, 10, -4 },
              { 3877, 10, -4 },
              { -104, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                8
              },
              aid2 {
                6,
                8,
                6,
                12,
                12
              }
            }
          }
        }
      }
    },
    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 { 197, 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 '00000371C07230004000000000000000000000000001600000000000
00000000000000018000001E04000000000D00C1D2062E8912081408AC0010F74C0000F0A07108
3840500D384008002012609100840000048000E040009811020000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 3-(2-isopropylthiazol-5-yl)propanoate"
      },
      {
        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 "3-(2-propan-2-yl-5-thiazolyl)propanoic acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2-isopropylthiazol-5-yl)propionic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C10H15NO2S/c1-7(2)10-11-6-8(14-10)4-5-9(12)13-3/h
6-7H,4-5H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CKSDIRGOVFTOKV-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 { 22, 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 "213.08234989"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C10H15NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "213.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C1=NC=C(S1)CCC(=O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C1=NC=C(S1)CCC(=O)OC"
      },
      {
        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 { 674, 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 "213.08234989"
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}