Mrv1572004161622022D          

 18 19  0  0  0  0            999 V2000
    0.3770    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    1.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  3  0  0  0  0
 16 12  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>
CHEM001443

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CC1(CCCCC1)\N=N\C1(CCCCC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4/c15-11-13(7-3-1-4-8-13)17-18-14(12-16)9-5-2-6-10-14/h1-10H2/b18-17+

> <INCHI_KEY>
KYIKRXIYLAGAKQ-ISLYRVAYSA-N

> <FORMULA>
C14H20N4

> <MOLECULAR_WEIGHT>
244.342

> <EXACT_MASS>
244.16879666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.18045337381996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-2-(1-cyanocyclohexyl)diazen-1-yl]cyclohexane-1-carbonitrile

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.3221431393333343

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.101326245939205

> <JCHEM_POLAR_SURFACE_AREA>
72.3

> <JCHEM_REFRACTIVITY>
69.02920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(E)-2-(1-cyanocyclohexyl)diazen-1-yl]cyclohexane-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1687

> <NAME>
1,1'-Azobis(cyclohexanecarbonitrile)

> <CAS>
2094-98-6

> <SYNONYMS>
1,1'-Azobis(1-cyclohexanecarbonitrile); 1,1'-Azobis(cyanocyclohexane); 1,1'-AZOBIS-CYCLOHEXANECARBONITRILE; 1,1'-AZODICYCLOHEXANE CARBONITRILE; 1,1'-Diazene-1,2-diyldicyclohexanecarbonitrile; Azo-bis(cyclohexanecarbonitrile); Azobis(cyclohexanecarbonitrile); Bis(methylphenyl) sulphone; VAZO(R) catalyst 88 free radical source

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$