1156
  Mrv0541 02231215172D          

 16 16  0  0  1  0            999 V2000
    1.6500   -2.4198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01156

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
SNPPWIUOZRMYNY-UHFFFAOYSA-N

> <FORMULA>
C13H18ClNO

> <MOLECULAR_WEIGHT>
239.741

> <EXACT_MASS>
239.10769191

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9426453422176335

> <JCHEM_AVERAGE_POLARIZABILITY>
26.12334679484752

> <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

> <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>
18.605046410562895

> <JCHEM_PKA_STRONGEST_BASIC>
8.215779609669662

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
67.69940000000001

> <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>
DB01156

> <SECONDARY_ACCESSION_NUMBERS>
APRD00621

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bupropion

> <SYNONYMS>
Amfebutamone; Bupropion

> <PRODUCTS>
Aplenzin; Aplenzin ER; Appbutamone; Appbutamone-D; Auvelity; Ava-bupropion SR; BuPROPion Hydrochloride; Budeprion; Budeprion SR; Budeprion XL; Budeprion XL XL; Buproban; Bupropion; Bupropion HCL; Bupropion HCL ER (XL); Bupropion HCl ER XL; Bupropion HCl SR; Bupropion HCl XL; Bupropion Hydrochloride; Bupropion Hydrochloride (SR); Bupropion Hydrochloride (XL); Bupropion Hydrochloride (sr); Bupropion Hydrochloride (xl); Bupropion Hydrochloride ER; Bupropion Hydrochloride Extended Release; Bupropion Hydrochloride Extended Release (XL); Bupropion Hydrochloride Extended Release SR; Bupropion Hydrochloride SR; Bupropion Hydrochloride SR (SR); Bupropion Hydrochloride XL; Bupropion HydrochlorideXL XL; Bupropion Hydrocloride; Bupropion SR; Bupropion XL; Bupropion hydrochloride; Bupropion hydrochloride (XL); Contrave; Contrave Extended-Release; Dom-bupropion SR; Forfivo XL; Mylan-bupropion XL; Mysimba; Naltrexone Hydrochloride and Bupropion Hydrochloride Extended-Release; Novo-bupropion SR; Novo-bupropion SR Tablets; Odan Bupropion SR; PHL-bupropion SR; PMS-bupropion SR; Ratio-bupropion SR; Taro-bupropion XL; Teva-bupropion XL; Wellbutrin; Wellbutrin SR; Wellbutrin XL; Wellbutrin XL XL; Zyban; buPROpion Hydrochloride XL; buPropion Hydrochloride XL; bupropion Hydrochloride

> <INTERNATIONAL_BRANDS>
Elontril; Forfivo; Prexaton; Voxra

> <SALTS>
Bupropion hydrobromide; Bupropion hydrochloride

$$$$