Mrv1572004251604332D          

 14 14  0  0  0  0            999 V2000
   -0.4331    3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    3.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  4  0  0  0
 12 11  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007988

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(O)=NC1CCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)

> <INCHI_KEY>
DQZCVNGCTZLGAQ-UHFFFAOYSA-N

> <FORMULA>
C11H22N2O

> <MOLECULAR_WEIGHT>
198.31

> <EXACT_MASS>
198.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.634490489725692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyclooctyl-N,N-dimethylcarbamimidic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.3196799490585205

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5156679817671259

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000001035765

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
58.9686

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-cyclooctyl-N,N-dimethylcarbamimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cycluron

> <CAS>
2163-69-1

$$$$