Mrv1652306031607372D          

 22 24  0  0  0  0            999 V2000
    2.0695    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    2.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044054

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-2-21-17(20)15-13-9-8-12(18-13)10-14(15)22-16(19)11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3

> <INCHI_KEY>
MABVIZVTLRQVOB-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.358

> <EXACT_MASS>
303.14705816

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.997032462238028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
2.2558680263333324

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.96407328825756

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
80.61429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
norcocaethylene

$$$$