Mrv1909 08212003572D          

 27 28  0  0  0  0            999 V2000
    1.4202    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    0.4963    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4166    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -1.5201    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2  21   1  27  -1
M  END
> <DATABASE_ID>
DBSALT003008

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO3.BrH/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;1H/q+1;/p-1

> <INCHI_KEY>
XEDCWWFPZMHXCM-UHFFFAOYSA-M

> <FORMULA>
C22H28BrNO3

> <MOLECULAR_WEIGHT>
434.374

> <EXACT_MASS>
433.125257

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999103868058005

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0314457232395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.6178784588050786

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
114.1437

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003008

> <NAME>
Pipenzolate bromide

> <DRUG_DRUGBANK_ID>
DB13844

> <DRUG_NAME>
Pipenzolate

> <CAS_NUMBER>
125-51-9

> <UNII>
JPX41DUS2B

$$$$