Mrv1572004101620452D          

 14 15  0  0  0  0            999 V2000
    0.3572    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3573    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0719    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01579

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1[C@@H](OCCN1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1

> <INCHI_KEY>
MFOCDFTXLCYLKU-CMPLNLGQSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.274

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.184290342195247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3,4-dimethyl-2-phenylmorpholine

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.1724842260000004

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.276824781278643

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
57.76420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phendimetrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01579

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Phendimetrazine

> <SYNONYMS>
(2S,3S)-3,4-dimethyl-2-phenylmorpholine; Phendimetrazine

> <PRODUCTS>
Bontril; Bontril PDM; Fendique ER; Phendimetrazine; Phendimetrazine Tartrate; Phendimetrazine Tartrate ER; Phendimetrazine tartrate

> <INTERNATIONAL_BRANDS>
Adipost; Melfiat; Statobex

> <SALTS>
Phendimetrazine tartrate

$$$$