1210
  Mrv0541 02231215192D          

 21 22  0  0  1  0            999 V2000
    4.5080    0.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7075    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01210

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.384948044500426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.1826746933333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
291.3853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.520819050342944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.085866357460784

> <JCHEM_PKA_STRONGEST_BASIC>
9.659628628990795

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
83.28240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
akβ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01210

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levobunolol

> <SYNONYMS>
Levobunololum

> <SALTS>
Levobunolol Hydrochloride

$$$$