Mrv1652312081619462D          

 17 16  0  0  0  0            999 V2000
   -0.8038    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001210

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO.BrH/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;/h5-9,15H,1-4H3;1H

> <INCHI_KEY>
WSTCENNATOVXKQ-UHFFFAOYSA-N

> <FORMULA>
C13H19BrClNO

> <MOLECULAR_WEIGHT>
320.66

> <EXACT_MASS>
319.033855

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.205862808184015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one hydrobromide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2661124519999998

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28641838207084

> <JCHEM_PKA_STRONGEST_BASIC>
8.215779524538618

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
67.6994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bupropion hydrobromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001210

> <NAME>
Bupropion hydrobromide

> <DRUG_DRUGBANK_ID>
DB01156

> <DRUG_NAME>
Bupropion

> <CAS_NUMBER>
905818-69-1

> <UNII>
E70G3G5863

$$$$