6JZ
  Mrv0541 02231216082D          

 17 16  0  0  0  0            999 V2000
   -5.7162    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    0.2262    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  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
M  END
> <DATABASE_ID>
DB02343

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCOCCOCCOCCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
HYDWALOBQJFOMS-UHFFFAOYSA-N

> <FORMULA>
C12H26O5

> <MOLECULAR_WEIGHT>
250.3318

> <EXACT_MASS>
250.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.029115731118835e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
30.49890204448525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12,15-pentaoxaheptadecane

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.6502633109999999

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.44853354331331

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
66.68370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02343

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02478

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6,9,12,15-Pentaoxaheptadecane

$$$$