I06-0005 Tiotropium bromide (CAS# 136310-93-5)

General Information
Catalog No.:	I06-0005
Synonym:	(1a,2b,4b,5a,7b)-7-[(Hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromide
Cas#:	136310-93-5
MDL# :	MFCD00867027
Molecular Formula:	C19H22BrNO4S2
Mole Weight:	472.41

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C[N+]3(C)C5CC(OC(=O)C(O)(c1cccs1)c2ccc(Br)s2)CC3[C@@H]4O[C@@H]45
  CDK  02061205402D

27 31  0  0  0  0            999 V2000
    0.8111    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8432   -2.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -1.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -3.4274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -5.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -5.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -6.3442    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -4.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
  4 11  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  1   2   1
M  END

I06-0005 Tiotropium bromide (CAS# 136310-93-5)

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