632
  Mrv0541 02231214502D          

 23 22  0  0  0  0            999 V2000
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0957    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8101   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00632

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

> <INCHI_KEY>
NOPFSRXAKWQILS-UHFFFAOYSA-N

> <FORMULA>
C22H46O

> <MOLECULAR_WEIGHT>
326.6

> <EXACT_MASS>
326.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.747455040604531e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2711929228291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosan-1-ol

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
8.807557916

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
104.95289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00632

> <SECONDARY_ACCESSION_NUMBERS>
APRD00933

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Docosanol

> <SYNONYMS>
1-Docosanol; Behenic alcohol; Behenyl alcohol; Docosan-1-ol; Docosanol; Docosyl alcohol; N-Docosanol

> <PRODUCTS>
Abreva; Cold Sore Fever Blister; Cold Sore Fever Blister Treatment; Cold Sore Treatment; Docosanol; Julie Cold Sore Treatment

> <INTERNATIONAL_BRANDS>
Blistex; Erazaban; Healip; Lafrost

$$$$