1539
  Mrv0541 02231215332D          

 14 15  0  0  0  0            999 V2000
    2.8876    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01539

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC1(CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2

> <INCHI_KEY>
WWSAYKJWUZJLRT-UHFFFAOYSA-N

> <FORMULA>
C12H20N2

> <MOLECULAR_WEIGHT>
192.3006

> <EXACT_MASS>
192.16264865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.48743434206375885

> <JCHEM_AVERAGE_POLARIZABILITY>
22.807328541204733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(piperidin-1-yl)cyclohexane-1-carbonitrile

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.6038854529999993

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.9781666190818

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
58.248000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01539

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-Piperidinocyclohexanecarbonitrile

$$$$