AE4
  Mrv0541 02241213222D          

 18 17  0  0  0  0            999 V2000
   -6.0308   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    0.2062    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 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
M  END
> <DATABASE_ID>
DB07344

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3

> <INCHI_KEY>
NJRFAMBTWHGSDE-UHFFFAOYSA-N

> <FORMULA>
C12H26O6

> <MOLECULAR_WEIGHT>
266.3312

> <EXACT_MASS>
266.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.339733081427052e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
31.491961208997385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12,15-pentaoxaheptadecan-1-ol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.3966466556666667

> <ALOGPS_LOGS>
-2.05

> <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>
66.38000000000001

> <JCHEM_REFRACTIVITY>
68.22740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL

$$$$