Mrv1718002061822002D          

 25 25  0  0  0  0            999 V2000
    1.8230   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    2.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -0.9756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
 10 19  2  0  0  0  0
 19 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5  7  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  1  2  2  0  0  0  0
  8  9  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
  3  4  2  0  0  0  0
  7 11  2  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002643

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2.ClH/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;1H

> <INCHI_KEY>
BYWIEEUABBZFEE-UHFFFAOYSA-N

> <FORMULA>
C21H28ClNO2

> <MOLECULAR_WEIGHT>
361.91

> <EXACT_MASS>
361.1808568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.460632196203406

> <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 hydrochloride

> <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>
16.565837444529397

> <JCHEM_PKA_STRONGEST_BASIC>
8.534677847277598

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
99.76320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etafenona hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002643

> <NAME>
Etafenone hydrochloride

> <DRUG_DRUGBANK_ID>
DB13845

> <DRUG_NAME>
Etafenone

> <CAS_NUMBER>
2192-21-4

> <UNII>
NTS160XKGC

$$$$