Mrv0541 05061311192D          

 13 14  0  0  0  0            999 V2000
   -0.7658    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019312

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1CC2=C(NCCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h8,12H,2-7H2,1H3

> <INCHI_KEY>
RXFDRMNPYAIRFJ-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.023404476261064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.9647115526666665

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.240374020866865

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
54.0671

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]azepin-8-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019312

> <GENERIC_NAME>
7-Ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one

$$$$