Mrv1909 02112010522D          

 13 12  0  0  0  0            999 V2000
   -4.2717   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -0.2055    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07650

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3

> <INCHI_KEY>
BCLJZFLDSCTULJ-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.836641141494045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl formate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.8651606383333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816465894133756

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.401900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decyl formate

> <SYNONYMS>
n-Decyl methanoate

$$$$