Mrv1652306031608412D          

 14 14  0  0  0  0            999 V2000
    2.0862    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434   -1.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  3  0  0  0  0
 13 10  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044915

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CC1(CCCCC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11/h2-8H2,1H3

> <INCHI_KEY>
MRYZGCDTKUSBFA-UHFFFAOYSA-N

> <FORMULA>
C11H17NO2

> <MOLECULAR_WEIGHT>
195.262

> <EXACT_MASS>
195.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.415602103955386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(1-cyanocyclohexyl)acetate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.1311485826666665

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049676075833344

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
53.11030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1-cyanocyclohexyl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl 2-(1-cyanocyclohexyl)acetate

> <CAS>
133481-10-4

$$$$