 
  Mrv1533006041517592D          
 
 17 17  0  0  0  0            999 V2000
    7.0538  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5   8   9  10  11  16
M  SDI   1  4    9.1575  -11.4675    9.1575  -10.4363
M  SDI   1  4   11.5913  -10.4363   11.5913  -11.4675
M  SBL   1  2   8  12
M  SMT   1 n
M  END
> <DATABASE_ID>
M2MDB004477

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17/h4-5,7,9-11,17H,6,8,12H2,1-3H3/b14-11+

> <INCHI_KEY>
GWMVTXXXCDWZQS-SDNWHVSQSA-N

> <FORMULA>
(C5H8)nC11H14O

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
5.23

> <ALOGPS_LOGS>
-3.89

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

$$$$
