Mrv1902 03031915142D          

 32 33  0  0  0  0            999 V2000
    2.8295    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    1.6410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0353    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    1.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.8078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -0.8221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  6  0  0  0
 16 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09082

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1

> <INCHI_KEY>
DAFYYTQWSAWIGS-DEOSSOPVSA-N

> <FORMULA>
C24H33Cl2NO5

> <MOLECULAR_WEIGHT>
486.43

> <EXACT_MASS>
485.1735786

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.672237963637485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.598011515615924

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.180494237380925

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116023889198962

> <JCHEM_PKA_STRONGEST_BASIC>
9.404292511622405

> <JCHEM_POLAR_SURFACE_AREA>
91.18

> <JCHEM_REFRACTIVITY>
129.08649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vilanterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09082

> <SECONDARY_ACCESSION_NUMBERS>
DB06577

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vilanterol

> <SYNONYMS>
Vilantérol; Vilanterol; Vilanterolum

> <PRODUCTS>
Anoro; Anoro Ellipta; Breo Ellipta; Elebrato Ellipta; Fluticasone Furoate and Vilanterol; Laventair; Relvar Ellipta; Revinty Ellipta; Temybric Ellipta; Trelegy Ellipta

> <SALTS>
Vilanterol trifenatate

$$$$