Mrv1652306031608462D          

 12 13  0  0  0  0            999 V2000
    3.0214    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.9543    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
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045030

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)OC1=C2CCC(C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-2-10(11)12-9-6-7-3-4-8(9)5-7/h7H,2-6H2,1H3

> <INCHI_KEY>
IDAOFORFVWPEBP-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.660393698203876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bicyclo[2.2.1]hept-1-en-2-yl propanoate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.7121839176666673

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.163646854885217

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.974700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicyclo[2.2.1]hept-1-en-2-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methylacetate norbornene

$$$$