NON
  Mrv1652305271900212D          

 12 11  0  0  0  0            999 V2000
    2.8556   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003305

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

> <INCHI_KEY>
IJXHLVMUNBOGRR-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.667003750042227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl nonanoate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.2904961786666655

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.6457

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl nonanoate (ester)

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003305

> <GENERIC_NAME>
Methyl nonanoate

$$$$