Mrv1652308191618322D          

 33 36  0  0  0  0            999 V2000
   -0.5110   -0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978    2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -0.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9644    0.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6753   -1.5338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7001    0.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3272   -1.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3382   -0.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1483    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.6039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.4042   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -0.1796    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -0.9696   -1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -1.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  6  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  2  0  0  0  0
 15 25  1  1  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 15 28  1  6  0  0  0
 16 29  1  1  0  0  0
 17 30  1  6  0  0  0
 18 31  1  6  0  0  0
 19 32  1  1  0  0  0
 20 33  1  1  0  0  0
M  CHG  2  22   1  27  -1
M  END
> <DATABASE_ID>
DBSALT001931

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[H][C@](CO)(C(=O)O[C@@]1([H])C[C@@]2([H])[C@]3([H])O[C@]3([H])[C@@]([H])(C1)[N+]2(C)CC1CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1

> <INCHI_KEY>
WDURTRGFUGAJHA-GSWUYBTGSA-M

> <FORMULA>
C21H28BrNO4

> <MOLECULAR_WEIGHT>
438.362

> <EXACT_MASS>
437.120171

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.497244771922546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7S)-9-(cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-2.486807048138413

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138961775

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
107.57689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-9-(cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001931

> <NAME>
Cimetropium bromide

> <DRUG_DRUGBANK_ID>
DB09271

> <DRUG_NAME>
Cimetropium

> <CAS_NUMBER>
51598-60-8

> <UNII>
0C7M5WE60Q

$$$$