Mrv1652309042000212D          

 23 23  0  0  0  0            999 V2000
    3.5669  -12.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496  -12.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669  -11.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150  -12.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357  -12.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496  -13.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496  -11.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810  -11.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357  -11.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210  -12.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496  -10.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394  -12.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244  -11.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070  -12.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534  -12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394  -13.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574  -12.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632  -12.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732  -12.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722  -13.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814  -12.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288  -10.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
  7 10  2  0  0  0  0
 16 18  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
  1  3  2  0  0  0  0
 19 20  2  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
  2  5  2  0  0  0  0
 20 22  1  0  0  0  0
  2  6  1  0  0  0  0
 14 23  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5   4   9  13  16  17
M  SDI   1  4    3.9558  -13.3721    3.9558  -12.2063
M  SDI   1  4    6.9451  -12.1964    6.9451  -13.3721
M  SBL   1  2  18  13
M  SMT   1 n
M  END
> <DATABASE_ID>
FDB022543

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C(C)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+

> <INCHI_KEY>
RNUCUWWMTTWKAH-JLHYYAGUSA-N

> <FORMULA>
(C5H8)nC14H20O4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
4.41

> <ALOGPS_LOGS>
-4.41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <FOODB_ID>
FDB022543

> <GENERIC_NAME>
QH2

$$$$