Mrv0541 08221314152D          

 16 15  0  0  0  0            999 V2000
   -2.7626    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000484

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)C(C)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H

> <INCHI_KEY>
ICFXZZFWRWNZMA-UHFFFAOYSA-N

> <FORMULA>
C13H20ClNO

> <MOLECULAR_WEIGHT>
241.757

> <EXACT_MASS>
241.123341974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7343872288481664

> <JCHEM_AVERAGE_POLARIZABILITY>
23.962822306438902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-1-phenylpropan-1-one hydrochloride

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7047719746666665

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.672515774569483

> <JCHEM_PKA_STRONGEST_BASIC>
7.441676162951772

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
63.88090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000484

> <NAME>
Diethylpropion hydrochloride

> <DRUG_DRUGBANK_ID>
DB00937

> <DRUG_NAME>
Diethylpropion

> <CAS_NUMBER>
134-80-5

> <UNII>
19V2PL39NG

$$$$