1359
  Mrv0541 02231215242D          

 21 22  0  0  1  0            999 V2000
    5.9370   -0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
 13  2  1  6  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01359

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1

> <INCHI_KEY>
KQXKVJAGOJTNJS-HNNXBMFYSA-N

> <FORMULA>
C18H29NO2

> <MOLECULAR_WEIGHT>
291.4284

> <EXACT_MASS>
291.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982632299496181

> <JCHEM_AVERAGE_POLARIZABILITY>
34.58441683728019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.545216419

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087581172508457

> <JCHEM_PKA_STRONGEST_BASIC>
9.75952324837285

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
86.60430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01359

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Penbutolol

> <SYNONYMS>
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol; Penbutolol; Penbutololum

> <PRODUCTS>
Levatol

> <INTERNATIONAL_BRANDS>
Betapressin; Lobeta

> <SALTS>
Penbutolol sulfate

$$$$