Mrv0541 02231219402D          

 21 21  0  0  1  0            999 V2000
   25.4204  -13.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -15.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625  -15.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771   -9.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -14.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -10.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625  -16.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625   -9.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -14.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -10.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8480  -17.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625   -8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -13.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -11.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8480  -17.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8480   -7.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7060  -12.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7060  -12.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.1350  -12.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4204  -11.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1350  -12.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 13  1  6  0  0  0
 18 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023124

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1

> <INCHI_KEY>
RZWIIPASKMUIAC-VQTJNVASSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.531

> <EXACT_MASS>
296.307915902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.151988367096905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-heptyl-2-octyloxane

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
7.613809792666666

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.146399761315378

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
93.7809

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-heptyl-2-octyl-oxane

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023124

> <GENERIC_NAME>
Thromboxane

$$$$