Mrv0541 09131211522D          

 27 29  0  0  0  0            999 V2000
   -4.7289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2211    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.9816    0.0000 O   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>
DB12278

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/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

> <INCHI_KEY>
QPCVHQBVMYCJOM-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.4813

> <EXACT_MASS>
367.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.981173431984969

> <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

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.252704124333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12278

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Propiverine

> <SYNONYMS>
Propiverina; Propiverine

> <PRODUCTS>
Mictoryl; Mictoryl Pediatric

> <SALTS>
Propiverine hydrochloride

$$$$