62529
  -OEChem-10051719373D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.8045   -0.0696    0.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.4790   -2.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    0.0057   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.3411    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.1511    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -1.3032    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.1811    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    1.1952    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -1.2020   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -0.1640    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    1.1507    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -1.3250    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -0.0289    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    0.2709   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -2.1539   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.6330    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    1.0553    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    2.1406    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -1.1932   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -2.2573    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.9587    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    1.4544   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    1.4492   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    2.0384    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -2.1621    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.1271   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -0.3601    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.1262    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    2.0857    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    1.0719    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -1.5767    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360   -2.1464   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -0.1030    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.1345   -0.9866 H   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
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01539

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WWSAYKJWUZJLRT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$