Mrv2304 06212323082D          

 33 37  0  0  0  0            999 V2000
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    0.8289    1.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.4197    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6083   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0175   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    2.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    3.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DBMET03679

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(COCC[N+]23CCC(CC2)(CC3)C(O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33NO3/c31-27-13-11-24(12-14-27)23-33-22-21-30-18-15-28(16-19-30,17-20-30)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,32H,15-23H2/p+1

> <INCHI_KEY>
SJXRGGUZINKCRE-UHFFFAOYSA-O

> <FORMULA>
C29H34NO3

> <MOLECULAR_WEIGHT>
444.594

> <EXACT_MASS>
444.253320379

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000269265854935

> <JCHEM_AVERAGE_POLARIZABILITY>
51.658221678834494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxydiphenylmethyl)-1-{2-[(4-hydroxyphenyl)methoxy]ethyl}-1-azabicyclo[2.2.2]octan-1-ium

> <JCHEM_LOGP>
0.3786558578615883

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
143.73350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxydiphenylmethyl)-1-{2-[(4-hydroxyphenyl)methoxy]ethyl}-1-azabicyclo[2.2.2]octan-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03679

> <NAME>
M33 Umeclidinium

> <UNII>
6AQ69DH8PC

$$$$