PC-Compounds ::= {
  {
    id {
      id cid 22394454
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        25,
        22,
        25,
        7,
        20,
        19,
        37,
        19,
        8,
        10,
        11,
        15,
        9,
        13,
        12,
        14,
        15,
        26,
        27,
        12,
        19,
        28,
        17,
        29,
        16,
        30,
        18,
        17,
        21,
        31,
        20,
        32,
        22,
        33,
        34,
        35,
        23,
        24,
        36,
        25,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 37794, 10, -4 },
              { 62458, 10, -4 },
              { 93421, 10, -4 },
              { 93421, 10, -4 },
              { 72585, 10, -4 },
              { 7111, 10, -3 },
              { 63123, 10, -4 },
              { 63123, 10, -4 },
              { 75692, 10, -4 },
              { 78421, 10, -4 },
              { 72585, 10, -4 },
              { 54463, 10, -4 },
              { 54463, 10, -4 },
              { 69014, 10, -4 },
              { 45803, 10, -4 },
              { 45803, 10, -4 },
              { 59066, 10, -4 },
              { 88421, 10, -4 },
              { 55015, 10, -4 },
              { 37142, 10, -4 },
              { 45237, 10, -4 },
              { 41186, 10, -4 },
              { 31238, 10, -4 },
              { 29142, 10, -4 },
              { 79518, 10, -4 },
              { 81161, 10, -4 },
              { 74511, 10, -4 },
              { 54463, 10, -4 },
              { 54463, 10, -4 },
              { 40433, 10, -4 },
              { 55957, 10, -4 },
              { 40242, 10, -4 },
              { 31773, 10, -4 },
              { 34042, 10, -4 },
              { 44295, 10, -4 },
              { 90321, 10, -4 },
              { 27098, 10, -4 }
            },
            y {
              { -14332, 10, -4 },
              { -13368, 10, -4 },
              { -24629, 10, -4 },
              { 2382, 10, -3 },
              { 6499, 10, -4 },
              { 7112, 10, -4 },
              { -19614, 10, -4 },
              { 10159, 10, -4 },
              { 20159, 10, -4 },
              { -2393, 10, -4 },
              { 15159, 10, -4 },
              { 23207, 10, -4 },
              { 5159, 10, -4 },
              { 25159, 10, -4 },
              { -9836, 10, -4 },
              { 20159, 10, -4 },
              { 10159, 10, -4 },
              { -8808, 10, -4 },
              { 15159, 10, -4 },
              { -1795, 10, -3 },
              { 25159, 10, -4 },
              { -20047, 10, -4 },
              { -29189, 10, -4 },
              { -28161, 10, -4 },
              { -18383, 10, -4 },
              { -7272, 10, -4 },
              { 527, 10, -4 },
              { 291, 10, -2 },
              { -1041, 10, -4 },
              { 31359, 10, -4 },
              { 7059, 10, -4 },
              { -3444, 10, -4 },
              { 30529, 10, -4 },
              { 28259, 10, -4 },
              { 1979, 10, -3 },
              { -34553, 10, -4 },
              { 29189, 10, -4 },
              { -32776, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                6,
                6,
                7,
                8,
                8,
                9,
                9,
                11,
                13,
                14,
                15,
                16,
                18,
                22,
                23,
                24
              },
              aid2 {
                22,
                25,
                7,
                20,
                8,
                11,
                15,
                9,
                13,
                12,
                14,
                12,
                17,
                16,
                18,
                17,
                20,
                23,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 511, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 '00000371C07B3000440000000000000000000000000162C480003000
0000000000005801FE00001E06040800000C0EC1DE2432CDF31C1208AD03A4F24E048380A0272F
3068D839BE6EDA0A66FAE197B394718866C019F8D9C7BCD9E39E08000200000200001000040000
040000000000000000'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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-methyl-i
ndole-2-carboxylic acid"
      },
      {
        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-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-methy
l-2-indolecarboxylic acid"
      },
      {
        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-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-me
thylindole-2-carboxylic acid"
      },
      {
        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-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-me
thylindole-2-carboxylic acid"
      },
      {
        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-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5
-methyl-indole-2-carboxylic acid"
      },
      {
        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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-methyl-i
ndole-2-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H13ClN2O3S/c1-10-2-3-13-11(6-10)7-14(18(22)23)
21(13)9-12-8-15(24-20-12)16-4-5-17(19)25-16/h2-8H,9H2,1H3,(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MIAKKEUDIJWLRS-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 { 46, 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 "372.0335411"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H13ClN2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "372.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl"
      },
      {
        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 { 965, 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 "372.0335411"
      }
    },
    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
    }
  }
}