Mrv1909 04012015312D          

 23 22  0  0  0  0            999 V2000
    6.0168    0.0223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    1.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 21 20  1  0  0  0  0
 10  9  1  0  0  0  0
 22 21  1  0  0  0  0
 11 22  1  0  0  0  0
 20 23  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000580

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO2.ClH/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;1H

> <INCHI_KEY>
SWZTYAVBMYWFGS-UHFFFAOYSA-N

> <FORMULA>
C19H34ClNO2

> <MOLECULAR_WEIGHT>
343.932

> <EXACT_MASS>
343.227807044

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995817195367771

> <JCHEM_AVERAGE_POLARIZABILITY>
38.912063033047545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.060977925999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
DBSALT000580

> <NAME>
Fingolimod hydrochloride

> <DRUG_DRUGBANK_ID>
DB08868

> <DRUG_NAME>
Fingolimod

> <CAS_NUMBER>
162359-56-0

> <UNII>
G926EC510T

$$$$