Mrv1652304272018502D          

 13 13  0  0  0  0            999 V2000
   -2.9150    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -0.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  3  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005730

> <DATABASE_NAME>
CDB

> <SMILES>
CCC\C(CC#N)=C/N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2/c1-2-5-11(6-7-12)10-13-8-3-4-9-13/h10H,2-6,8-9H2,1H3/b11-10+

> <INCHI_KEY>
WJMIAOSQLFBBDJ-ZHACJKMWSA-N

> <FORMULA>
C11H18N2

> <MOLECULAR_WEIGHT>
178.279

> <EXACT_MASS>
178.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.502235359075346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-[(pyrrolidin-1-yl)methylidene]hexanenitrile

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
1.8020506953333333

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.428246365260435

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
55.624500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-(pyrrolidin-1-ylmethylidene)hexanenitrile

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005730

> <GENERIC_NAME>
Hexanenitrile 3(pyrrolidinylmethylene)

$$$$