Mrv0541 04281313242D          

 22 22  0  0  0  0            999 V2000
   -1.4732    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
  6 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
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08868

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

> <INCHI_KEY>
InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03281166977649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
307.251129305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.060977925999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
307.4708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109766255181377

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41136347343388

> <JCHEM_PKA_STRONGEST_BASIC>
9.376716884398872

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
93.27999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fingolimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08868

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fingolimod

> <BRANDS>
Gilenya

> <SALTS>
Fingolimod Hydrochloride

$$$$