196915
  Mrv2104 10062208502D          

 25 25  0  0  0  0            999 V2000
    4.0954    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002493

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3

> <INCHI_KEY>
DRSITEVYZGOOQG-UHFFFAOYNA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <ALOGPS_LOGP>
1.97

> <ALOGPS_LOGS>
-3.33

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

$$$$