Mrv1718008301816132D          

 39 40  0  0  0  0            999 V2000
    5.0069   -1.1736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -1.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183   -1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14 21  1  0  0  0  0
 15  2  2  0  0  0  0
 16  3  2  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  1  1  0  0  0  0
 20 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 12  1  0  0  0  0
 27  1  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  2  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 36 20  1  0  0  0  0
 37 20  1  0  0  0  0
 38 33  1  0  0  0  0
 39 32  1  0  0  0  0
 29 33  1  0  0  0  0
 17 18  2  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002788

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.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.CH4O3S/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;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)

> <INCHI_KEY>
HODFCFXCOMKRCG-UHFFFAOYSA-N

> <FORMULA>
C29H35NO8S

> <MOLECULAR_WEIGHT>
557.66

> <EXACT_MASS>
557.208338265

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.172818114167114

> <JCHEM_BIOAVAILABILITY>
0

> <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; methanesulfonic acid

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002788

> <NAME>
Bitolterol mesylate

> <DRUG_DRUGBANK_ID>
DB00901

> <DRUG_NAME>
Bitolterol

> <CAS_NUMBER>
30392-41-7

> <UNII>
4E53T3611U

$$$$