Mrv1718006141815592D          

 25 26  0  0  0  0            999 V2000
   -2.1431    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  3  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 15  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14064

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3

> <INCHI_KEY>
DWAWDSVKAUWFHC-UHFFFAOYSA-N

> <FORMULA>
C23H30N2

> <MOLECULAR_WEIGHT>
334.4977

> <EXACT_MASS>
334.24089897

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65203518413459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.673870883666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.758168814824385

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
106.79509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emopamil

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14064

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Emopamil

> <SYNONYMS>
Emopamil; Emopamilo; Emopamilum

$$$$