DEM
  Mrv0541 02231217242D          

 13 12  0  0  0  0            999 V2000
   -3.9449    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  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
M  END
> <DATABASE_ID>
DB04082

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCOCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h12H,2-11H2,1H3

> <INCHI_KEY>
CDMVCFBAVCCGIE-UHFFFAOYSA-N

> <FORMULA>
C11H24O2

> <MOLECULAR_WEIGHT>
188.3071

> <EXACT_MASS>
188.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.630339775587441e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.870700786173558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(decyloxy)methanol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.53585937

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.063959823595159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6456239731594784

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
55.5939

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04082

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decyloxy-Methanol

$$$$