Mrv1533004161506122D          

 13 14  0  0  0  0            999 V2000
    3.7116    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    0.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044056

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CCC2CCC1N2C

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3

> <INCHI_KEY>
MPSNEAHFGOEKBI-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.827246034330905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.1741342673333333

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.41152517252121

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
50.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
anhydroecgonine methyl ester

> <CAS>
43021-26-7

$$$$