Mrv1718008301816152D          

 34 36  0  0  0  0            999 V2000
    1.7764   -1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    2.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -2.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11 17  1  0  0  0  0
 12  1  2  0  0  0  0
 13  2  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  2  0  0  0  0
 29 18  1  0  0  0  0
 30 16  1  0  0  0  0
 31 16  1  0  0  0  0
 32 16  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
 24 28  1  0  0  0  0
 14 15  2  0  0  0  0
 26 27  2  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>
FZGVEKPRDOIXJY-UHFFFAOYSA-N

> <FORMULA>
C28H31NO5

> <MOLECULAR_WEIGHT>
461.5494

> <EXACT_MASS>
461.220223107

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.0700463427588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
6.304932955333332

> <ALOGPS_LOGS>
-5.98

> <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>
132.76230000000004

> <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-methylbenzoyloxy)phenyl 4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00901

> <SECONDARY_ACCESSION_NUMBERS>
APRD00827

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Bitolterol

> <SYNONYMS>
4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate; 4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate; bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester; Bitolterol; Bitoltérol; Bitolterolum

> <INTERNATIONAL_BRANDS>
Tornalate

> <SALTS>
Bitolterol mesylate

$$$$