Mrv1572004251605582D          

 17 16  0  0  0  0            999 V2000
    3.3809    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  3  0  0  0  0
 13  3  3  0  0  0  0
 14  4  3  0  0  0  0
 15  5  3  0  0  0  0
 16  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009322

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CCN(CCCN(CC#N)CC#N)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N6/c12-2-8-16(9-3-13)6-1-7-17(10-4-14)11-5-15/h1,6-11H2

> <INCHI_KEY>
KSCJDIGKTDTGDE-UHFFFAOYSA-N

> <FORMULA>
C11H14N6

> <MOLECULAR_WEIGHT>
230.275

> <EXACT_MASS>
230.127994475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.20528625367868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-[bis(cyanomethyl)amino]propyl}(cyanomethyl)amino)acetonitrile

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.5874975730000005

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.321195671965451

> <JCHEM_POLAR_SURFACE_AREA>
101.63999999999999

> <JCHEM_REFRACTIVITY>
63.12820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3-[bis(cyanomethyl)amino]propyl}(cyanomethyl)amino)acetonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetonitrile, 2,2',2'',2'''-(1,3-propanediyldinitrilo)tetrakis-

> <CAS>
110057-45-9

$$$$