PC-Compounds ::= {
  {
    id {
      id cid 76152855
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      element {
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        9,
        10,
        17,
        47,
        17,
        6,
        7,
        9,
        21,
        27,
        28,
        8,
        29,
        30,
        10,
        12,
        11,
        31,
        32,
        14,
        13,
        17,
        33,
        34,
        15,
        35,
        16,
        36,
        18,
        37,
        16,
        38,
        39,
        19,
        40,
        22,
        41,
        22,
        23,
        24,
        25,
        26,
        42,
        25,
        45,
        26,
        46,
        43,
        44,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 9,
        lbottom 37,
        right 18,
        rtop 19,
        rbottom 40,
        parity any,
        type planar
      },
      planar {
        left 19,
        ltop 18,
        lbottom 41,
        right 22,
        rtop 20,
        rbottom 42,
        parity any,
        type planar
      }
    },
    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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 75673, 10, -4 },
              { 79244, 10, -4 },
              { 46783, 10, -4 },
              { 122619, 10, -4 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 59674, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 62781, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72566, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 92619, 10, -4 },
              { 112619, 10, -4 },
              { 82619, 10, -4 },
              { 97619, 10, -4 },
              { 97619, 10, -4 },
              { 107619, 10, -4 },
              { 107619, 10, -4 },
              { 127619, 10, -4 },
              { 127619, 10, -4 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 5988, 10, -3 },
              { 65812, 10, -4 },
              { 62575, 10, -4 },
              { 56643, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 65719, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 64519, 10, -4 },
              { 80719, 10, -4 },
              { 79519, 10, -4 },
              { 110719, 10, -4 },
              { 110719, 10, -4 },
              { 94519, 10, -4 },
              { 94519, 10, -4 },
              { 81739, 10, -4 },
              { 122249, 10, -4 },
              { 130719, 10, -4 },
              { 132988, 10, -4 },
              { 132988, 10, -4 },
              { 130719, 10, -4 },
              { 122249, 10, -4 }
            },
            y {
              { -1604, 10, -3 },
              { 32695, 10, -4 },
              { 15747, 10, -4 },
              { 55, 10, -4 },
              { -25313, 10, -4 },
              { 956, 10, -3 },
              { -2993, 10, -4 },
              { 11622, 10, -4 },
              { -7993, 10, -4 },
              { -12993, 10, -4 },
              { 21127, 10, -4 },
              { 2007, 10, -4 },
              { -17993, 10, -4 },
              { -7993, 10, -4 },
              { -2993, 10, -4 },
              { -12993, 10, -4 },
              { 2319, 10, -3 },
              { -16653, 10, -4 },
              { -16653, 10, -4 },
              { -25313, 10, -4 },
              { -25313, 10, -4 },
              { -25313, 10, -4 },
              { -16653, 10, -4 },
              { -33973, 10, -4 },
              { -16653, 10, -4 },
              { -33973, 10, -4 },
              { -33973, 10, -4 },
              { -16653, 10, -4 },
              { 15757, 10, -4 },
              { 10434, 10, -4 },
              { 5426, 10, -4 },
              { 10749, 10, -4 },
              { 27324, 10, -4 },
              { 22001, 10, -4 },
              { 8207, 10, -4 },
              { -24193, 10, -4 },
              { -2623, 10, -4 },
              { 107, 10, -4 },
              { -16093, 10, -4 },
              { -22022, 10, -4 },
              { -11283, 10, -4 },
              { -30682, 10, -4 },
              { -11283, 10, -4 },
              { -39343, 10, -4 },
              { -11283, 10, -4 },
              { -39343, 10, -4 },
              { 33973, 10, -4 },
              { -37073, 10, -4 },
              { -39343, 10, -4 },
              { -30873, 10, -4 },
              { -19753, 10, -4 },
              { -11283, 10, -4 },
              { -13553, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                7,
                7,
                10,
                12,
                13,
                14,
                15,
                19,
                20,
                20,
                21,
                21,
                23,
                24
              },
              aid2 {
                9,
                10,
                7,
                9,
                10,
                12,
                13,
                15,
                16,
                18,
                16,
                22,
                23,
                24,
                25,
                26,
                25,
                26
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 555, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 8
      },
      {
        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 '00000371E07B30004000000000000000000000000001600000003060
0000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A
3848D83D3864980820B2E09191846008648000E8C8073480000E08000000000001001000000000
000200000000000000'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 "4-[2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benz
othiazol-3-ium-3-yl]butanoic 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 "4-[2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benz
othiazol-3-ium-3-yl]butanoic 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 "4-[2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benz
othiazol-3-ium-3-yl]butanoic 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 "4-[2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benz
othiazol-3-ium-3-yl]butanoic 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 "4-[2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benz
othiazol-3-ium-3-yl]butanoic 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 "4-[2-[4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benz
othiazol-3-ium-3-yl]butyric 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/C23H24N2O2S/c1-24(2)19-15-13-18(14-16-19)8-3-6-11
-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22/h3-6,8-11,13-16H,7,12,17H2,1-2
H3/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "INPJAJNFDNKPNV-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 54, 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 "393.16367422"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H25N2O2S+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)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 { 727, 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 "393.16367422"
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}