Mrv0541 02241205232D          

 18 19  0  0  0  0            999 V2000
    1.2448   -0.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -1.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    0.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  9  3  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1687

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1(CCCCC1)N=NC1(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

> <INCHI_KEY>
KYIKRXIYLAGAKQ-UHFFFAOYSA-N

> <FORMULA>
C14H20N4

> <MOLECULAR_WEIGHT>
244.3354

> <EXACT_MASS>
244.16879666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.178616931223694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[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>
69.0292

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ABCN

> <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; 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

$$$$