C8E
  Mrv0541 02231217322D          

 21 20  0  0  0  0            999 V2000
   -6.6883    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    0.2205    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  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04233

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3

> <INCHI_KEY>
FEOZZFHAVXYAMB-UHFFFAOYSA-N

> <FORMULA>
C16H34O5

> <MOLECULAR_WEIGHT>
306.4382

> <EXACT_MASS>
306.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.353320966017161e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93771216062673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12-tetraoxaicosan-1-ol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.3956945726666654

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
84.7129

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04233

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Hydroxyethyloxy)Tri(Ethyloxy)Octane

$$$$