Mrv1652306031607272D          

 25 27  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    2.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    2.1093    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
    3.6824    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  7  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13825

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3

> <INCHI_KEY>
RDEOYUSTRWNWLX-UHFFFAOYSA-N

> <FORMULA>
C20H29NO4

> <MOLECULAR_WEIGHT>
347.455

> <EXACT_MASS>
347.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22701375962073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(morpholin-4-yl)butan-2-yl 4-phenyloxane-4-carboxylate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.3100512449999995

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.360210940520279

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
97.1373

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fedrilate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fedrilate

> <SYNONYMS>
Fedrilate

$$$$