2449
  -OEChem-09272320462D

 52 53  0     1  0  0  0  0  0999 V2000
    7.1962   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 52  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  2  0  0  0  0
 18 37  1  0  0  0  0
 19 26  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADQSAmAAyCIAAAgCIAqDSCAACAAAgAAAIiAEAAMgIIDKAERCAYAAkgAAIiQeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)heptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

> <PUBCHEM_IUPAC_NAME>
7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-phenyl-7-[2,4,5-trimethyl-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(3,6-diketo-2,4,5-trimethyl-cyclohexa-1,4-dien-1-yl)-7-phenyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBVKEHDGYSLCCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
354.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
127

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  18  8
17  23  8
18  24  8
23  25  8
24  25  8
5  6  3

$$$$