 
  Mrv1533006041518072D          
 
 22 23  0  0  0  0            999 V2000
   11.3027  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027  -12.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0172  -13.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7317  -12.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7317  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0172  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462  -13.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1607  -12.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1607  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462  -10.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4462  -14.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8664  -11.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5667  -12.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2684  -11.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9694  -12.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6708  -11.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3721  -12.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0733  -11.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7746  -12.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0733  -10.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2684  -10.8491    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5  13  14  15  16  22
M  SDI   1  4   14.6028  -12.5815   14.6028  -11.0140
M  SDI   1  4   17.2841  -11.0140   17.2841  -12.5815
M  SBL   1  2  14  18
M  SMT   1 n
M  END
> <DATABASE_ID>
M2MDB004516

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C2=CC=CC=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13,21-22H,6,8,12H2,1-3H3/b15-11+

> <INCHI_KEY>
WASWRHBQWJCLSQ-RVDMUPIBSA-N

> <FORMULA>
(C5H8)nC15H16O2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
5.76

> <ALOGPS_LOGS>
-4.91

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

$$$$
