Mrv1652306231722492D          

 26 28  0  0  0  0            999 V2000
    2.2592    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.3020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.9340    0.0000 C   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
  3  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
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB13844

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1

> <INCHI_KEY>
WPUKUEMZZRVAKZ-UHFFFAOYSA-N

> <FORMULA>
C22H28NO3

> <MOLECULAR_WEIGHT>
354.469

> <EXACT_MASS>
354.206370186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3260337547546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.6178784588050786

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04758910763474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527584524320564

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
114.14370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pipenzolate

> <SALTS>
Pipenzolate bromide

$$$$