Mrv1572004191603312D          

 18 17  0  0  0  0            999 V2000
    1.8414   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  3  0  0  0  0
 16 10  3  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012375

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(C)(\N=N\C(C)(CC(C)C)C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N4/c1-11(2)7-13(5,9-15)17-18-14(6,10-16)8-12(3)4/h11-12H,7-8H2,1-6H3/b18-17+

> <INCHI_KEY>
WYGWHHGCAGTUCH-ISLYRVAYSA-N

> <FORMULA>
C14H24N4

> <MOLECULAR_WEIGHT>
248.374

> <EXACT_MASS>
248.200096789

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.881870523451504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-(1-cyano-1,3-dimethylbutyl)diazen-1-yl]-2,4-dimethylpentanenitrile

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.7785883473333337

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.762379912958037

> <JCHEM_POLAR_SURFACE_AREA>
72.3

> <JCHEM_REFRACTIVITY>
72.68280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-(1-cyano-1,3-dimethylbutyl)diazen-1-yl]-2,4-dimethylpentanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pentanenitrile, 2,2'-azobis[2,4-dimethyl-

> <CAS>
4419-11-8

$$$$