Mrv2104 10062208232D          

 29 29  0  0  0  0            999 V2000
    9.7959   -5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104   -5.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277   -5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253   -4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5107   -4.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7990   -4.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132   -3.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827   -5.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848   -4.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0844   -3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356   -4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6483   -4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3578   -4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9430   -5.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7964   -6.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7952   -7.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0842   -8.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   -7.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9377   -3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245   -6.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2256   -7.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367   -8.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6502   -7.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463   -5.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
  1  8  1  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
  6  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  2  0  0  0  0
 10 11  2  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  1  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
  5  7  1  0  0  0  0
 20 22  1  0  0  0  0
 14 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002496

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3

> <INCHI_KEY>
UNCDMWKTFLUPHZ-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <ALOGPS_LOGP>
4.10

> <ALOGPS_LOGS>
-4.58

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

$$$$