Mrv1572004011618562D          

 28 30  0  0  0  0            999 V2000
   -4.3081   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -0.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609   -1.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    1.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -0.6274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7109   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    1.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  1 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09080

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1

> <INCHI_KEY>
COUYJEVMBVSIHV-SFHVURJKSA-N

> <FORMULA>
C21H26N2O5

> <MOLECULAR_WEIGHT>
386.448

> <EXACT_MASS>
386.184171945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.343221015312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.1931407006669257

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.67152773937834

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.216616076182115

> <JCHEM_PKA_STRONGEST_BASIC>
9.836146773684892

> <JCHEM_POLAR_SURFACE_AREA>
100.05000000000001

> <JCHEM_REFRACTIVITY>
106.9043

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09080

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Olodaterol

> <SYNONYMS>
Olodaterol

> <PRODUCTS>
Inspiolto Respimat; Stiolto Respimat; Striverdi Respimat

> <SALTS>
Olodaterol hydrochloride

$$$$