Mrv1572004221606542D          

 26 28  0  0  0  0            999 V2000
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 22  2  0  0  0  0
 25 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020642

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCCCN1CCCOC(=O)C1=CC=C(OC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19-11-13-21(14-12-19)26-20-9-3-2-4-10-20/h11-14,18,20H,2-10,15-17H2,1H3

> <INCHI_KEY>
YLRNESBGEGGQBK-UHFFFAOYSA-N

> <FORMULA>
C22H33NO3

> <MOLECULAR_WEIGHT>
359.51

> <EXACT_MASS>
359.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2872459755048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methylpiperidin-1-yl)propyl 4-(cyclohexyloxy)benzoate

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.9638674636666655

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.652813680024817

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
105.00599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclomethycaine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cyclomethycaine

> <CAS>
139-62-8

$$$$