Mrv1718003271813472D          

 26 28  0  0  0  0            999 V2000
   -4.3730    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -1.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4130   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08727

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
NEAZMARKCJKUMF-QGZVFWFLSA-N

> <FORMULA>
C21H28N2O3

> <MOLECULAR_WEIGHT>
356.4586

> <EXACT_MASS>
356.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67428154800926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.563359387666668

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.731320735306668

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
102.65660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

$$$$