PC-Compounds ::= {
  {
    id {
      id cid 60712
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        15,
        18,
        21,
        11,
        25,
        14,
        17,
        9,
        11,
        17,
        17,
        28,
        29,
        9,
        10,
        12,
        13,
        11,
        14,
        15,
        22,
        16,
        23,
        18,
        16,
        24,
        19,
        20,
        26,
        21,
        27,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 72418, 10, -4 },
              { 71279, 10, -4 },
              { 51871, 10, -4 },
              { 68335, 10, -4 },
              { 55443, 10, -4 },
              { 51871, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 55443, 10, -4 },
              { 61279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 5855, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 5855, 10, -3 },
              { 68335, 10, -4 },
              { 75754, 10, -4 },
              { 84423, 10, -4 },
              { 82361, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 74379, 10, -4 },
              { 75096, 10, -4 },
              { 90083, 10, -4 },
              { 53797, 10, -4 },
              { 45804, 10, -4 },
              { 86518, 10, -4 }
            },
            y {
              { 11073, 10, -4 },
              { 29816, 10, -4 },
              { 1073, 10, -4 },
              { 26068, 10, -4 },
              { -18542, 10, -4 },
              { -6974, 10, -4 },
              { -23923, 10, -4 },
              { 6073, 10, -4 },
              { -3927, 10, -4 },
              { 912, 10, -3 },
              { 1073, 10, -4 },
              { 11073, 10, -4 },
              { -8927, 10, -4 },
              { 18625, 10, -4 },
              { 6073, 10, -4 },
              { -3927, 10, -4 },
              { -1648, 10, -3 },
              { 20688, 10, -4 },
              { 13983, 10, -4 },
              { 18968, 10, -4 },
              { 28753, 10, -4 },
              { 17273, 10, -4 },
              { -15127, 10, -4 },
              { -7027, 10, -4 },
              { -4297, 10, -4 },
              { 7818, 10, -4 },
              { 16437, 10, -4 },
              { -29816, 10, -4 },
              { -22644, 10, -4 },
              { 33354, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                8,
                8,
                8,
                9,
                10,
                12,
                13,
                15,
                18,
                19,
                20
              },
              aid2 {
                18,
                21,
                9,
                11,
                9,
                10,
                12,
                13,
                11,
                15,
                16,
                16,
                19,
                20,
                21
              }
            }
          }
        }
      }
    },
    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 { 45, 10, 1 }
      },
      {
        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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 2
      },
      {
        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 '00000371C07330004400000000000000000000000001624000003000
0000000000005801FC00001E06100800000C0E85DE20B1C5F34C1208AC03A47254008380A0252F
30489839346EDC8826FEE397938471C864E413E8D9E7BCC8E08E80004020000200000000804000
040000000000000000'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 "5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carbox
amide"
      },
      {
        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 "5-chloro-2-hydroxy-3-[oxo(thiophen-2-yl)methyl]-1-indoleca
rboxamide"
      },
      {
        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 "5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carbox
amide"
      },
      {
        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 "5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carbox
amide"
      },
      {
        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 "5-chloranyl-2-oxidanyl-3-thiophen-2-ylcarbonyl-indole-1-ca
rboxamide"
      },
      {
        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 "5-chloro-2-hydroxy-3-(2-thenoyl)indole-1-carboxamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(1
6)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IZSFDUMVCVVWKW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 38, 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 "320.0022410"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H9ClN2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "320.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)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 { 114, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "320.0022410"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}