Mrv1572004221605102D          

 17 19  0  0  0  0            999 V2000
    5.3859    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018816

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(OC1CN2CCC1CC2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2

> <INCHI_KEY>
AHKAOMZZTQULDS-UHFFFAOYSA-N

> <FORMULA>
C14H17NO2

> <MOLECULAR_WEIGHT>
231.295

> <EXACT_MASS>
231.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2695771893351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl benzoate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.352371782333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.871601453850667

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
66.0536

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl benzoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzoclidine

> <CAS>
16852-81-6

$$$$