Mrv1533005191512032D          

 33 36  0  0  0  0            999 V2000
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   24.7837  -23.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0311  -24.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7837  -24.9799    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   24.0823  -26.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3399  -25.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6385  -26.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7224  -25.8462    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
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  2 19  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   6   1  33  -1
M  END
> <DATABASE_ID>
DBSALT001113

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].OC(C1=CC=CC=C1)(C1=CC=CC=C1)C12CC[N+](CCOCC3=CC=CC=C3)(CC1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1

> <INCHI_KEY>
PEJHHXHHNGORMP-UHFFFAOYSA-M

> <FORMULA>
C29H34BrNO2

> <MOLECULAR_WEIGHT>
508.5

> <EXACT_MASS>
507.177292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55527393394497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
0.6822211795282553

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.037540528900987

> <JCHEM_PKA_STRONGEST_BASIC>
-3.657179772658708

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
141.7526

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001113

> <NAME>
Umeclidinium bromide

> <DRUG_DRUGBANK_ID>
DB09076

> <DRUG_NAME>
Umeclidinium

> <CAS_NUMBER>
869113-09-7

> <UNII>
7AN603V4JV

$$$$