Mrv0541 08221314092D          

 17 16  0  0  0  0            999 V2000
   -0.8038    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    2.2687    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
   -0.3913    2.5707    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
    1.3396   -1.0312    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   -1.0312    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   -0.6187    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
    0.6252    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    1.8562    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    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000199

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO.ClH/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>
HEYVINCGKDONRU-UHFFFAOYSA-N

> <FORMULA>
C13H19Cl2NO

> <MOLECULAR_WEIGHT>
276.202

> <EXACT_MASS>
275.084369649

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9426453422176337

> <JCHEM_AVERAGE_POLARIZABILITY>
26.21262576249953

> <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 hydrochloride

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2661124519999998

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.605046410562892

> <JCHEM_PKA_STRONGEST_BASIC>
8.215779609669664

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000199

> <NAME>
Bupropion hydrochloride

> <DRUG_DRUGBANK_ID>
DB01156

> <DRUG_NAME>
Bupropion

> <CAS_NUMBER>
31677-93-7

> <UNII>
ZG7E5POY8O

$$$$