901
  Mrv0541 02231215052D          

 34 36  0  0  1  0            999 V2000
    8.7949   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00901

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3

> <INCHI_KEY>
InChIKey=FZGVEKPRDOIXJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90765366205686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
461.220223107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H31NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[(4-methylphenyl)carbonyloxy]phenyl 4-methylbenzoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
6.304932955333332

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MASS>
461.5494

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.996353628469908

> <JCHEM_PKA_STRONGEST_BASIC>
9.58701074563407

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
132.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[(4-methylphenyl)carbonyloxy]phenyl 4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00901

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Bitolterol

> <SYNONYMS>
Bitolterolum

$$$$