PC-Compounds ::= {
  {
    id {
      id cid 43189603
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15
      },
      aid2 {
        12,
        8,
        7,
        8,
        18,
        5,
        11,
        17,
        6,
        8,
        16,
        7,
        9,
        10,
        12,
        19,
        13,
        20,
        14,
        21,
        22,
        13,
        23,
        15,
        24,
        25,
        26
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 8,
        below 16,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 71279, 10, -4 },
              { 55443, 10, -4 },
              { 5855, 10, -3 },
              { 55443, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 61279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 68335, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 71441, 10, -4 },
              { 81226, 10, -4 },
              { 51068, 10, -4 },
              { 54409, 10, -4 },
              { 57369, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 6854, 10, -3 },
              { 74473, 10, -4 },
              { 23291, 10, -4 },
              { 67301, 10, -4 },
              { 85367, 10, -4 },
              { 83152, 10, -4 }
            },
            y {
              { 1379, 10, -4 },
              { -8621, 10, -4 },
              { -16668, 10, -4 },
              { 8932, 10, -4 },
              { -573, 10, -4 },
              { -3621, 10, -4 },
              { -13621, 10, -4 },
              { -8621, 10, -4 },
              { 1379, 10, -4 },
              { -18621, 10, -4 },
              { 10994, 10, -4 },
              { -3621, 10, -4 },
              { -13621, 10, -4 },
              { 20499, 10, -4 },
              { 22561, 10, -4 },
              { 382, 10, -3 },
              { 13546, 10, -4 },
              { -22561, 10, -4 },
              { 7579, 10, -4 },
              { -24821, 10, -4 },
              { 4797, 10, -4 },
              { 1012, 10, -3 },
              { -16721, 10, -4 },
              { 25114, 10, -4 },
              { 17947, 10, -4 },
              { 28455, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                6,
                6,
                7,
                9,
                10,
                12
              },
              aid2 {
                4,
                7,
                9,
                10,
                12,
                13,
                13
              }
            }
          }
        }
      }
    },
    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 { 269, 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 2
      },
      {
        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 2
      },
      {
        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 3
      },
      {
        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 '00000371C07320000400000000000000000000000001600000003000
00000000000058010000001E02100000000C2AC1982430C082C000008802255250008200002107
00088881886688086032C1D7B1942008609400C8C8071C88808E00004020000200000000804000
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 "3-(allylamino)-5-chloro-indolin-2-one"
      },
      {
        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 "5-chloro-3-(prop-2-enylamino)-1,3-dihydroindol-2-one"
      },
      {
        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 "5-chloro-3-(prop-2-enylamino)-1,3-dihydroindol-2-one"
      },
      {
        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 "5-chloro-3-(prop-2-enylamino)-1,3-dihydroindol-2-one"
      },
      {
        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 "5-chloranyl-3-(prop-2-enylamino)-1,3-dihydroindol-2-one"
      },
      {
        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 "3-(allylamino)-5-chloro-oxindole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C11H11ClN2O/c1-2-5-13-10-8-6-7(12)3-4-9(8)14-11(1
0)15/h2-4,6,10,13H,1,5H2,(H,14,15)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OPPVRQRCFVPCDO-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 { 17, 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 "222.0559907"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H11ClN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "222.67"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C=CCNC1C2=C(C=CC(=C2)Cl)NC1=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C=CCNC1C2=C(C=CC(=C2)Cl)NC1=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 { 411, 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 "222.0559907"
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}