Mrv0541 02231217012D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03561

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

> <INCHI_KEY>
InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.066808858957945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
84.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.66741199

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
84.1595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
27.605999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexane

$$$$