5HD
  Mrv0541 02241213152D          

 14 13  0  0  0  0            999 V2000
   -1.3303   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.5103    0.0000 O   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 14  1  0  0  0  0
  5  4  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
  9  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07171

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCCC(CCO)CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2

> <INCHI_KEY>
VICIXNZSEUYGFV-UHFFFAOYSA-N

> <FORMULA>
C11H24O3

> <MOLECULAR_WEIGHT>
204.3065

> <EXACT_MASS>
204.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.279546144436604e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
25.21599529962454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxyethyl)nonane-1,9-diol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.8863957989999995

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.843936867816804

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843936867816804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4768007576490612

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
58.1469

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-hydroxyethyl)nonane-1,9-diol

$$$$