PC-Compounds ::= {
  {
    id {
      id cid 54711857
    },
    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,
        42,
        43,
        44,
        45
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28
      },
      aid2 {
        5,
        6,
        23,
        13,
        37,
        14,
        18,
        9,
        10,
        14,
        15,
        18,
        21,
        35,
        44,
        45,
        11,
        16,
        13,
        17,
        13,
        14,
        18,
        22,
        29,
        30,
        19,
        31,
        20,
        32,
        20,
        33,
        34,
        23,
        24,
        28,
        36,
        25,
        26,
        38,
        27,
        39,
        27,
        40,
        41,
        42,
        43
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 5,
        top 6,
        bottom 23,
        below -1,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 89962, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 98622, 10, -4 },
              { 81301, 10, -4 },
              { 4666, 10, -3 },
              { 72641, 10, -4 },
              { 98622, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 81301, 10, -4 },
              { 55321, 10, -4 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 55321, 10, -4 },
              { 40555, 10, -4 },
              { 4454, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 72641, 10, -4 },
              { 6069, 10, -3 },
              { 41291, 10, -4 },
              { 75932, 10, -4 },
              { 103991, 10, -4 },
              { 89962, 10, -4 },
              { 103991, 10, -4 },
              { 49951, 10, -4 },
              { 6069, 10, -3 },
              { 103991, 10, -4 },
              { 93252, 10, -4 }
            },
            y {
              { -0, 10, 0 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { -15, 10, -1 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { -15, 10, -1 },
              { -5347, 10, -4 },
              { 15347, 10, -4 },
              { 15, 10, -1 },
              { -208, 10, -4 },
              { 10208, 10, -4 },
              { 15, 10, -1 },
              { -2, 10, 0 },
              { 1, 10, 0 },
              { 25, 10, -1 },
              { 15, 10, -1 },
              { 3, 10, 0 },
              { 25, 10, -1 },
              { -3, 10, 0 },
              { -13923, 10, -4 },
              { -20826, 10, -4 },
              { -11546, 10, -4 },
              { 21546, 10, -4 },
              { -3329, 10, -4 },
              { 13329, 10, -4 },
              { 38, 10, -2 },
              { -169, 10, -2 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 119, 10, -2 },
              { 362, 10, -2 },
              { 281, 10, -2 },
              { -331, 10, -2 },
              { -331, 10, -2 },
              { -181, 10, -2 },
              { -181, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                7,
                7,
                10,
                10,
                11,
                11,
                12,
                12,
                16,
                17,
                19,
                21,
                21,
                23,
                24,
                25,
                26
              },
              aid2 {
                5,
                10,
                14,
                11,
                16,
                13,
                17,
                13,
                14,
                19,
                20,
                20,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.12.21"
        },
        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 { 695, 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 7
      },
      {
        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 3
      },
      {
        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 6
      },
      {
        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 '00000371E07B38004000000000000000000000000000000000003060
80000000000000814000001E04140800000C0CC1D80430C183C00202880225525060C200402122
0008881D086CC808262AC8D19184700866D601C8D90790C0200E00000000000201000000000000
040200000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "amino
 2-[(1-allyl-4-hydroxy-2-oxo-quinoline-3-carbonyl)amino]benzenesulfinate"
      },
      {
        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 "2-[[(4-hydroxy-2-oxo-1-prop-2-enyl-3-quinolinyl)-oxomethyl
]amino]benzenesulfinic acid amino ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "amino
 2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]benzenesulfinate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "amino
 2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]benzenesulfinate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azanyl
 2-[(4-oxidanyl-2-oxidanylidene-1-prop-2-enyl-quinolin-3-yl)carbonylamino]benz
enesulfinate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(1-allyl-4-hydroxy-2-keto-quinoline-3-carbonyl)amino]be
nzenesulfinic acid amino 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/C19H17N3O5S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(
19(22)25)18(24)21-13-8-4-6-10-15(13)28(26)27-20/h2-10,23H,1,11,20H2,(H,21,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "NAZPADNOLVUOFH-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 { 25, 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 "399.08889182"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H17N3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "399.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O"
      },
      {
        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 { 141, 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 "399.08889182"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}