UOC
  Mrv1652303202019002D          

 12 11  0  0  0  0            999 V2000
   -3.1158    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011831

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

> <INCHI_KEY>
KYWIYKKSMDLRDC-UHFFFAOYSA-N

> <FORMULA>
C11H22O

> <MOLECULAR_WEIGHT>
170.2918

> <EXACT_MASS>
170.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6599784859607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-2-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.918796310333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.0287

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011831

> <GENERIC_NAME>
2-Undecanone

$$$$