1062
  Mrv0541 02231215132D          

 26 27  0  0  1  0            999 V2000
    1.9058    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -2.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  3  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01062

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

> <INCHI_KEY>
InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25337570674593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.230393863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.438075326666665

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
357.4864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.532723093750468

> <JCHEM_PKA_STRONGEST_BASIC>
8.766932159788546

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
105.26230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybutynin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01062

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxybutynin

> <SYNONYMS>
Oxibutinina; Oxybutynine; Oxybutyninum

> <BRANDS>
Ditropan; Gelnique; Lenditro; Lyrinel XL; Oxytrol

> <SALTS>
Oxybutynin Chloride

$$$$