Mrv2104 10052213032D          

 30 30  0  0  0  0            999 V2000
    9.8700   -5.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846   -5.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018   -5.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -4.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848   -4.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730   -4.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873   -3.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568   -5.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445   -3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309   -3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0097   -4.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224   -4.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319   -4.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8705   -6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8693   -7.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593   -7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583   -8.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -3.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986   -6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -7.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096   -7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0107   -8.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7205   -5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   -4.7401    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
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002492

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC(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=1/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3

> <INCHI_KEY>
QXPOWGXRDUFAQW-UHFFFAOYNA-N

> <FORMULA>
C26H38O4

> <MOLECULAR_WEIGHT>
414.586

> <EXACT_MASS>
414.277009704

> <ALOGPS_LOGP>
4.42

> <ALOGPS_LOGS>
-4.71

> <ALOGPS_SOLUBILITY>
8.12e-03 g/l

$$$$