Mrv1652306111720452D          

 18 18  0  0  0  0            999 V2000
   -0.2062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5082    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  1  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  1  0  0  0
 12 13  3  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08944

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@](C[C@H](C)N(C)C)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/t14-,16+/m0/s1

> <INCHI_KEY>
WFLSCFISQHLEED-GOEBONIOSA-N

> <FORMULA>
C16H24N2

> <MOLECULAR_WEIGHT>
244.382

> <EXACT_MASS>
244.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.30550421534086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.6327429209999997

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.72951902017234

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
77.24530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-4-(dimethylamino)-2-isopropyl-2-phenylpentanenitrile

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08944

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Isoaminile

> <SYNONYMS>
Isoaminile

> <INTERNATIONAL_BRANDS>
Peracon

> <SALTS>
Isoaminile citrate; Isoaminile cyclamate

$$$$