Mrv1572004221605362D          

 28 29  0  0  0  0            999 V2000
   -3.1625    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    2.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002169

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3.ClH/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21;/h4-13,21H,3,14-18H2,1-2H3;1H

> <INCHI_KEY>
KFUJMHHNLGCTIJ-UHFFFAOYSA-N

> <FORMULA>
C23H30ClNO3

> <MOLECULAR_WEIGHT>
403.95

> <EXACT_MASS>
403.1914215

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.875686193156874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate hydrochloride

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.252704124333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.716974622220402

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
107.72609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
detrunorm hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002169

> <NAME>
Propiverine hydrochloride

> <DRUG_DRUGBANK_ID>
DB12278

> <DRUG_NAME>
Propiverine

> <CAS_NUMBER>
54556-98-8

> <UNII>
DC4GZD10H3

$$$$