PC-Compounds ::= {
  {
    id {
      id cid 68561724
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        22,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        28
      },
      aid2 {
        27,
        24,
        27,
        9,
        22,
        21,
        37,
        21,
        23,
        28,
        23,
        10,
        12,
        13,
        16,
        11,
        15,
        14,
        17,
        16,
        29,
        30,
        14,
        21,
        31,
        19,
        32,
        20,
        18,
        33,
        19,
        23,
        34,
        22,
        35,
        24,
        25,
        26,
        36,
        27,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 24738, 10, -4 },
              { 41364, 10, -4 },
              { 62636, 10, -4 },
              { 936, 10, -2 },
              { 936, 10, -2 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 72764, 10, -4 },
              { 71288, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 7587, 10, -3 },
              { 786, 10, -2 },
              { 72764, 10, -4 },
              { 54641, 10, -4 },
              { 69192, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 59245, 10, -4 },
              { 886, 10, -2 },
              { 55193, 10, -4 },
              { 3732, 10, -3 },
              { 45415, 10, -4 },
              { 37972, 10, -4 },
              { 29321, 10, -4 },
              { 31417, 10, -4 },
              { 2, 10, 0 },
              { 79696, 10, -4 },
              { 81339, 10, -4 },
              { 7469, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 56135, 10, -4 },
              { 3861, 10, -3 },
              { 905, 10, -2 },
              { 23652, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { -35382, 10, -4 },
              { -28967, 10, -4 },
              { -24407, 10, -4 },
              { 24042, 10, -4 },
              { 6721, 10, -4 },
              { 20382, 10, -4 },
              { 35382, 10, -4 },
              { 7334, 10, -4 },
              { -19392, 10, -4 },
              { 10382, 10, -4 },
              { 20382, 10, -4 },
              { -2171, 10, -4 },
              { 15382, 10, -4 },
              { 23429, 10, -4 },
              { 5382, 10, -4 },
              { -9614, 10, -4 },
              { 25382, 10, -4 },
              { 20382, 10, -4 },
              { 10382, 10, -4 },
              { -8586, 10, -4 },
              { 15382, 10, -4 },
              { -17728, 10, -4 },
              { 25382, 10, -4 },
              { -19824, 10, -4 },
              { -13146, 10, -4 },
              { -18161, 10, -4 },
              { -27939, 10, -4 },
              { 25382, 10, -4 },
              { -705, 10, -3 },
              { 749, 10, -4 },
              { 29322, 10, -4 },
              { -818, 10, -4 },
              { 31582, 10, -4 },
              { 7282, 10, -4 },
              { -3222, 10, -4 },
              { -6979, 10, -4 },
              { 29411, 10, -4 },
              { -15649, 10, -4 },
              { 30751, 10, -4 },
              { 28482, 10, -4 },
              { 20012, 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,
                8,
                8,
                9,
                10,
                10,
                11,
                11,
                13,
                15,
                16,
                17,
                18,
                20,
                24,
                25,
                26
              },
              aid2 {
                24,
                27,
                9,
                22,
                10,
                13,
                16,
                11,
                15,
                14,
                17,
                14,
                19,
                20,
                18,
                19,
                22,
                25,
                26,
                27
              }
            }
          }
        }
      }
    },
    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 { 611, 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 7
      },
      {
        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 6
      },
      {
        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 '00000371C07B3800440000000000000000000000000162C480003000
0000000000005801FE00001E06040800000C0EC1DE2632CDF31C1608AD03A4F24E048380A0272F
3068D839BE6EDA0A66FAE1B7BB94718866C019F8F9C7BCD9E39E08000200000200001000040000
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-methoxyc
arbonyl-indole-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-metho
xycarbonyl-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
thoxycarbonylindole-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
thoxycarbonylindole-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
-methoxycarbonyl-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 "5-carbomethoxy-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]met
hyl]indole-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/C19H13ClN2O5S/c1-26-19(25)10-2-3-13-11(6-10)7-14(
18(23)24)22(13)9-12-8-15(27-21-12)16-4-5-17(20)28-16/h2-8H,9H2,1H3,(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NOQUMOVTWWSJOA-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 { 41, 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 "416.0233704"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H13ClN2O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "416.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1=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 "COC(=O)C1=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 { 123, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "416.0233704"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}