Mrv1909 05011916272D          

 22 21  0  0  0  0            999 V2000
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 21  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 22 16  1  0  0  0  0
 16 20  1  0  0  0  0
 20 19  1  0  0  0  0
 11  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1  9  1  0  0  0  0
 10  6  1  0  0  0  0
 10  3  1  0  0  0  0
 12  7  1  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03394

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2

> <INCHI_KEY>
XPJRQAIZZQMSCM-UHFFFAOYSA-N

> <FORMULA>
C14H30O8

> <MOLECULAR_WEIGHT>
326.3832

> <EXACT_MASS>
326.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.928197165699004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18-hexaoxaicosane-1,20-diol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.490532130666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422185518816097

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820125527488132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
80.81460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03394

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptaethylene glycol

> <SYNONYMS>
3,6,9,12,15,18-hexaoxaeicosane-1,20-diol; Heptaethylene glycol, Peg330

$$$$