Mrv1909 04012015312D          

 22 22  0  0  0  0            999 V2000
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   -1.0719   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 20 19  1  0  0  0  0
  9  8  1  0  0  0  0
 21 20  1  0  0  0  0
 10 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10  9  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>
KKGQTZUTZRNORY-UHFFFAOYSA-N

> <FORMULA>
C19H33NO2

> <MOLECULAR_WEIGHT>
307.4708

> <EXACT_MASS>
307.251129305

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000720867837114

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81296151292172

> <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

> <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>
93.28000000000002

> <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

> <SYNONYMS>
Fingolimod; Fingolimodum

> <PRODUCTS>
Ach-fingolimod; Apo-fingolimod; Asn-fingolimod; Fingolimod; Fingolimod Accord; Fingolimod Hydrochloride; Fingolimod Mylan; Gilenya; Jamp Fingolimod; Mar-fingolimod; Mylan-fingolimod; PMS-fingolimod; Sandoz Fingolimod; Taro-fingolimod; Tascenso ODT; Teva-fingolimod

> <INTERNATIONAL_BRANDS>
Gilenia

> <SALTS>
Fingolimod hydrochloride; Fingolimod lauryl sulfate

$$$$