Mrv1652308191618302D          

 32 36  0  0  0  0            999 V2000
    0.6675   -0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -0.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7859    0.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8539   -1.5338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8786    0.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5057   -1.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5167   -0.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9697    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.6039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    0.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    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 27  1  6  0  0  0
 16 28  1  1  0  0  0
 17 29  1  6  0  0  0
 18 30  1  6  0  0  0
 19 31  1  1  0  0  0
 20 32  1  1  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
DB09271

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1

> <INCHI_KEY>
QVVOZYKELHAIPX-WVHCHWADSA-N

> <FORMULA>
C21H28NO4

> <MOLECULAR_WEIGHT>
358.457

> <EXACT_MASS>
358.201284806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.497244771922546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-2.486807048138413

> <ALOGPS_LOGS>
-5.21

> <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>
2.44e-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09271

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Cimetropium

> <SYNONYMS>
Cimetropium cation; Cimetropium ion

> <SALTS>
Cimetropium bromide

$$$$