Mrv0541 05061311192D          

 13 14  0  0  0  0            999 V2000
    0.3590    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    4.2888    0.0000 O   0  0  0  0  0  0  0  0  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  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019306

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CC(=O)C(N2CCCC2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-7-10(13)11(9(8)2)12-5-3-4-6-12/h8H,3-7H2,1-2H3

> <INCHI_KEY>
ASHYMNYOWDHCGV-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.96622856998727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6374166626666662

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.633189884336515

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
54.80550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019306

> <GENERIC_NAME>
3,4-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one

$$$$