938
  Mrv0541 02231215072D          

 30 31  0  0  1  0            999 V2000
    7.8089    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00938

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2

> <INCHI_KEY>
GIIZNNXWQWCKIB-UHFFFAOYSA-N

> <FORMULA>
C25H37NO4

> <MOLECULAR_WEIGHT>
415.5656

> <EXACT_MASS>
415.272258677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950471406253968

> <JCHEM_AVERAGE_POLARIZABILITY>
50.59519997365926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.6146962067229897

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.180494237380922

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116023889198962

> <JCHEM_PKA_STRONGEST_BASIC>
9.404292511622394

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
122.39040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00938

> <SECONDARY_ACCESSION_NUMBERS>
APRD00277

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salmeterol

> <SYNONYMS>
Salmaterol; Salmeterol; Salmeterolum

> <PRODUCTS>
Advair 100 Diskus; Advair 125; Advair 250; Advair 250 Diskus; Advair 500 Diskus; Advair Diskus; Advair HFA; Advairdiskus Diskus; AirDuo Digihaler; AirDuo RespiClick; Airexar Spiromax; Arbesda Respiclick; Bropair Spiromax; Fluticasone Propionate and Salmeterol; Fluticasone Propionate and Salmeterol DISKUS; Fluticasone Propionate and Salmeterol HFA; PMS-fluticasone Propionate/salmeterol Dpi; Seffalair Spiromax; Serevent; Serevent (25mcg/actuation); Serevent Diskhaler Disk (50mcg/dose); Serevent Diskus; Serevent Diskus (50mcg/dose); Serevent- Aem 25mcg/aem; Serevent-pwr 50mcg/blister Pack; Wixela Inhub

> <INTERNATIONAL_BRANDS>
Aeromax Diskus; Arial; Salmetedur

> <SALTS>
Salmeterol xinafoate

$$$$