Mrv1652306231722482D          

 25 27  0  0  0  0            999 V2000
    2.8787    1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.8323    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1234    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    3.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    4.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    3.1196    0.0000 N   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
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 11 16  1  0  0  0  0
 10 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB13759

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1

> <INCHI_KEY>
QDIYJDPBMZUZEH-UHFFFAOYSA-O

> <FORMULA>
C22H29N2O

> <MOLECULAR_WEIGHT>
337.486

> <EXACT_MASS>
337.227439982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91782469721371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.5584778574717452

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18832291978279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3360200390988344

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
114.54990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fenpiverinium

> <SALTS>
Fenpiverinium bromide

$$$$