Mrv0541 02241203512D          

 25 26  0  0  0  0            999 V2000
   12.7731   -9.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -9.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880   -9.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7695   -8.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931  -10.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500   -9.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649  -10.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2030   -9.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4846   -8.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -8.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827  -11.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350   -9.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500  -11.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9145   -9.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350  -10.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -9.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3445   -9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   -8.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595   -9.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7676   -9.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4826   -9.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7711  -10.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1941   -9.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4860  -11.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1976  -10.6922    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>
BMDB0012224

> <DATABASE_NAME>
bmdb

> <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_AVERAGE_POLARIZABILITY>
40.652034759395164

> <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

> <BMDB_ID>
BMDB0012224

> <GENERIC_NAME>
Emopamil

$$$$