Mrv1572004221605092D          

 24 25  0  0  0  0            999 V2000
    3.4618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  2  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13845

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3

> <INCHI_KEY>
OEGDFSLNGABBKJ-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.452

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46332119532727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-(diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.384390985333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33456886538144

> <JCHEM_PKA_STRONGEST_BASIC>
8.534677844353093

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
99.76319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etafenona

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etafenone

> <SYNONYMS>
Etafenone

> <SALTS>
Etafenone hydrochloride

$$$$